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  5. assets/GC7890B/组件浏览器.html +0 -0
  6. assets/PX224E/PX224E.urdf +826 -0
  7. assets/SPX2201/SPX2201.urdf +685 -0
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  13. assets/reactions/antonpaar_monowave400_thermophysical_library/说明.md +28 -0
  14. assets/reactions/aqualab_4te_water_activity_library/说明.md +7 -0
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  17. assets/reactions/buchi_speedextractore_extraction_library/solvents.json +735 -0
  18. assets/reactions/buchi_speedextractore_extraction_library/templates.json +0 -0
  19. assets/reactions/buchi_speedextractore_extraction_library/说明.md +62 -0
  20. assets/reactions/cem_libertyblue_peptide_library/LICENSE +21 -0
  21. assets/reactions/cem_libertyblue_peptide_library/templates.json +0 -0
  22. assets/reactions/cem_libertyblue_peptide_library/说明.md +90 -0
  23. assets/reactions/cytiva_ktaoligosynt_oligo_library/synthesis_reference.json +18 -0
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  25. assets/reactions/cytiva_ktaoligosynt_oligo_library/说明.md +92 -0
  26. assets/reactions/gilson_cpc250_partition_library/templates.json +2227 -0
  27. assets/reactions/gilson_cpc250_partition_library/说明.md +11 -0
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  29. assets/reactions/hach_tl2300epa_turbidity_library/说明.md +9 -0
  30. assets/reactions/hepatochem_photoredoxbox_absorption_library/templates.json +0 -0
  31. assets/reactions/hepatochem_photoredoxbox_absorption_library/说明.md +28 -0
  32. assets/reactions/ika_electrasyn2_redox_library/templates.json +0 -0
  33. assets/reactions/ika_electrasyn2_redox_library/说明.md +11 -0
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  36. assets/reactions/mt_mp70_thermal_library/templates.json +0 -0
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  38. assets/reactions/reaction_templates.json +138 -0
  39. assets/reactions/sartorius_vivaflow200_filtration_library/manufacturer_performance.json +356 -0
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  41. assets/reactions/sartorius_vivaflow200_filtration_library/说明.md +13 -0
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  44. assets/reactions/spectral_library/hplc_uv.json +1309 -0
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  49. assets/reactions/spectral_library/uv_vis.json +0 -0
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318
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321
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322
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333
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334
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335
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336
+ </joint>
337
+ <link name="oven_exhaust">
338
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339
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340
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341
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342
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357
+ <parent link="base_link" />
358
+ <child link="oven_exhaust" />
359
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360
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361
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362
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363
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364
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365
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366
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369
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375
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376
+ <child link="column_cage" />
377
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378
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379
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380
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381
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382
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383
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393
+ <parent link="base_link" />
394
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395
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396
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397
+ <link name="column_inlet_fitting">
398
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399
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400
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401
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406
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423
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424
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425
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426
+ </joint>
427
+ <link name="column_outlet_fitting">
428
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429
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430
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431
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432
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435
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453
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455
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458
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495
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585
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610
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611
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623
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724
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741
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742
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743
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772
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774
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775
+ <link name="hydrogen_epc">
776
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778
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779
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780
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790
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801
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802
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803
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804
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805
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806
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807
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808
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810
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813
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814
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816
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831
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832
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833
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834
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835
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836
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837
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838
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839
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840
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841
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843
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850
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861
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862
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863
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864
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866
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879
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891
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892
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896
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909
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980
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1000
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1093
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1100
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1111
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+ <origin xyz="0 0 0.00499999942" rpy="0 0 0" />
217
+ <mass value="0.022" />
218
+ <inertia ixx="3.4851671262234724e-06" iyy="3.4851671262234724e-06" izz="4.491667661070879e-06" ixy="0" ixz="0" iyz="0" />
219
+ </inertial>
220
+ </link>
221
+ <link name="foot_rear_right_screw_slide" />
222
+ <joint name="foot_rear_right_height" type="prismatic">
223
+ <parent link="base_link" />
224
+ <child link="foot_rear_right_screw_slide" />
225
+ <origin xyz="0.0845 0.1405 0.008" rpy="0 0 0" />
226
+ <axis xyz="0 0 1" />
227
+ <limit lower="-0.002" upper="0.002" effort="100" velocity=".001" />
228
+ <mimic joint="foot_rear_right_joint" multiplier="-0.00015915494309189535" offset="0" />
229
+ </joint>
230
+ <joint name="foot_rear_right_joint" type="revolute">
231
+ <parent link="foot_rear_right_screw_slide" />
232
+ <child link="foot_rear_right" />
233
+ <origin xyz="0 0 0" rpy="0 0 0" />
234
+ <axis xyz="0 0 1" />
235
+ <limit lower="-12.566370614359172" upper="12.566370614359172" effort="5" velocity="1" />
236
+ <dynamics damping=".1" friction=".05" />
237
+ </joint>
238
+ <link name="control_panel">
239
+ <visual>
240
+ <origin xyz="0 0 0" rpy="0 0 0" />
241
+ <geometry>
242
+ <mesh filename="meshes/control_panel.obj" scale="1 1 1" />
243
+ </geometry>
244
+ </visual>
245
+ <inertial>
246
+ <origin xyz="0 0 0" rpy="0 0 0" />
247
+ <mass value="0.01" />
248
+ <inertia ixx="4.948456092291057e-06" iyy="2.1562612131195197e-05" izz="2.4992514457559727e-05" ixy="0" ixz="0" iyz="0" />
249
+ </inertial>
250
+ </link>
251
+ <joint name="control_panel_joint" type="fixed">
252
+ <parent link="base_link" />
253
+ <child link="control_panel" />
254
+ <origin xyz="0 -0.111 0.06097" rpy="0 0 0" />
255
+ </joint>
256
+ <link name="level_indicator">
257
+ <visual>
258
+ <origin xyz="0 0 0" rpy="0 0 0" />
259
+ <geometry>
260
+ <mesh filename="meshes/level_indicator.obj" scale="1 1 1" />
261
+ </geometry>
262
+ </visual>
263
+ <inertial>
264
+ <origin xyz="0.0659999996 0.0103474113 0.00651324063" rpy="0 0 0" />
265
+ <mass value="0.002" />
266
+ <inertia ixx="2.4010559374015558e-08" iyy="2.407172297270826e-08" izz="3.5992150559431596e-08" ixy="0" ixz="0" iyz="0" />
267
+ </inertial>
268
+ </link>
269
+ <joint name="level_indicator_joint" type="fixed">
270
+ <parent link="base_link" />
271
+ <child link="level_indicator" />
272
+ <origin xyz="0 -0.111 0.06097" rpy="0 0 0" />
273
+ </joint>
274
+ <link name="button_zero">
275
+ <visual>
276
+ <origin xyz="0 0 0" rpy="0 0 0" />
277
+ <geometry>
278
+ <mesh filename="meshes/button_zero.obj" scale="1 1 1" />
279
+ </geometry>
280
+ </visual>
281
+ <collision>
282
+ <origin xyz="0 0 0.0006" rpy="0.388613274 0 0" />
283
+ <geometry>
284
+ <box size="0.027 0.009 0.0008" />
285
+ </geometry>
286
+ </collision>
287
+ <inertial>
288
+ <origin xyz="0 0 1.80031639e-05" rpy="0 0 0" />
289
+ <mass value="0.002" />
290
+ <inertia ixx="2.355597649796182e-08" iyy="1.4487395730310521e-07" izz="1.5901533639519966e-07" ixy="0" ixz="0" iyz="0" />
291
+ </inertial>
292
+ </link>
293
+ <joint name="button_zero_joint" type="prismatic">
294
+ <parent link="base_link" />
295
+ <child link="button_zero" />
296
+ <origin xyz="-0.0494999997 -0.133421734 0.0550314821" rpy="0 0 0" />
297
+ <axis xyz="0 0.378905455 -0.925435388" />
298
+ <limit lower="0" upper="0.0008" effort="10" velocity=".1" />
299
+ <dynamics damping=".1" friction=".05" />
300
+ </joint>
301
+ <link name="button_print">
302
+ <visual>
303
+ <origin xyz="0 0 0" rpy="0 0 0" />
304
+ <geometry>
305
+ <mesh filename="meshes/button_print.obj" scale="1 1 1" />
306
+ </geometry>
307
+ </visual>
308
+ <collision>
309
+ <origin xyz="0 0 0.0006" rpy="0.388613274 0 0" />
310
+ <geometry>
311
+ <box size="0.027 0.009 0.0008" />
312
+ </geometry>
313
+ </collision>
314
+ <inertial>
315
+ <origin xyz="0 0 1.80031639e-05" rpy="0 0 0" />
316
+ <mass value="0.002" />
317
+ <inertia ixx="2.355597649796182e-08" iyy="1.4487395730310521e-07" izz="1.5901533639519966e-07" ixy="0" ixz="0" iyz="0" />
318
+ </inertial>
319
+ </link>
320
+ <joint name="button_print_joint" type="prismatic">
321
+ <parent link="base_link" />
322
+ <child link="button_print" />
323
+ <origin xyz="-0.0164999999 -0.133421734 0.0550314821" rpy="0 0 0" />
324
+ <axis xyz="0 0.378905455 -0.925435388" />
325
+ <limit lower="0" upper="0.0008" effort="10" velocity=".1" />
326
+ <dynamics damping=".1" friction=".05" />
327
+ </joint>
328
+ <link name="button_function">
329
+ <visual>
330
+ <origin xyz="0 0 0" rpy="0 0 0" />
331
+ <geometry>
332
+ <mesh filename="meshes/button_function.obj" scale="1 1 1" />
333
+ </geometry>
334
+ </visual>
335
+ <collision>
336
+ <origin xyz="0 0 0.0006" rpy="0.388613274 0 0" />
337
+ <geometry>
338
+ <box size="0.027 0.009 0.0008" />
339
+ </geometry>
340
+ </collision>
341
+ <inertial>
342
+ <origin xyz="0 0 1.80031639e-05" rpy="0 0 0" />
343
+ <mass value="0.002" />
344
+ <inertia ixx="2.355597649796182e-08" iyy="1.4487395730310521e-07" izz="1.5901533639519966e-07" ixy="0" ixz="0" iyz="0" />
345
+ </inertial>
346
+ </link>
347
+ <joint name="button_function_joint" type="prismatic">
348
+ <parent link="base_link" />
349
+ <child link="button_function" />
350
+ <origin xyz="0.0164999999 -0.133421734 0.0550314821" rpy="0 0 0" />
351
+ <axis xyz="0 0.378905455 -0.925435388" />
352
+ <limit lower="0" upper="0.0008" effort="10" velocity=".1" />
353
+ <dynamics damping=".1" friction=".05" />
354
+ </joint>
355
+ <link name="button_tare">
356
+ <visual>
357
+ <origin xyz="0 0 0" rpy="0 0 0" />
358
+ <geometry>
359
+ <mesh filename="meshes/button_tare.obj" scale="1 1 1" />
360
+ </geometry>
361
+ </visual>
362
+ <collision>
363
+ <origin xyz="0 0 0.0006" rpy="0.388613274 0 0" />
364
+ <geometry>
365
+ <box size="0.027 0.009 0.0008" />
366
+ </geometry>
367
+ </collision>
368
+ <inertial>
369
+ <origin xyz="0 0 1.80031639e-05" rpy="0 0 0" />
370
+ <mass value="0.002" />
371
+ <inertia ixx="2.355597649796182e-08" iyy="1.4487395730310521e-07" izz="1.5901533639519966e-07" ixy="0" ixz="0" iyz="0" />
372
+ </inertial>
373
+ </link>
374
+ <joint name="button_tare_joint" type="prismatic">
375
+ <parent link="base_link" />
376
+ <child link="button_tare" />
377
+ <origin xyz="0.0494999997 -0.133421734 0.0550314821" rpy="0 0 0" />
378
+ <axis xyz="0 0.378905455 -0.925435388" />
379
+ <limit lower="0" upper="0.0008" effort="10" velocity=".1" />
380
+ <dynamics damping=".1" friction=".05" />
381
+ </joint>
382
+ <link name="chamber_floor">
383
+ <visual>
384
+ <origin xyz="0 0 0" rpy="0 0 0" />
385
+ <geometry>
386
+ <mesh filename="meshes/chamber_floor.obj" scale="1 1 1" />
387
+ </geometry>
388
+ </visual>
389
+ <collision>
390
+ <origin xyz="0 0 0" rpy="0 0 0" />
391
+ <geometry>
392
+ <box size="0.17 0.204 0.004" />
393
+ </geometry>
394
+ </collision>
395
+ <inertial>
396
+ <origin xyz="0 0 0" rpy="0 0 0" />
397
+ <mass value="0.2" />
398
+ <inertia ixx="0.0006938666407520574" iyy="0.000481933343491455" izz="0.0011752666508595153" ixy="0" ixz="0" iyz="0" />
399
+ </inertial>
400
+ </link>
401
+ <joint name="chamber_floor_joint" type="fixed">
402
+ <parent link="base_link" />
403
+ <child link="chamber_floor" />
404
+ <origin xyz="0 0.042 0.088" rpy="0 0 0" />
405
+ </joint>
406
+ <link name="pan_support">
407
+ <visual>
408
+ <origin xyz="0 0 0" rpy="0 0 0" />
409
+ <geometry>
410
+ <mesh filename="meshes/pan_support.obj" scale="1 1 1" />
411
+ </geometry>
412
+ </visual>
413
+ <collision>
414
+ <origin xyz="0 0 0" rpy="0 0 0" />
415
+ <geometry>
416
+ <cylinder radius="0.019" length="0.014" />
417
+ </geometry>
418
+ </collision>
419
+ <inertial>
420
+ <origin xyz="0 0 0" rpy="0 0 0" />
421
+ <mass value="0.045" />
422
+ <inertia ixx="6.1499996971339045e-06" iyy="6.1499996971339045e-06" izz="1.0829999303519737e-05" ixy="0" ixz="0" iyz="0" />
423
+ </inertial>
424
+ </link>
425
+ <joint name="pan_support_joint" type="fixed">
426
+ <parent link="base_link" />
427
+ <child link="pan_support" />
428
+ <origin xyz="0 0.022 0.099" rpy="0 0 0" />
429
+ </joint>
430
+ <link name="pan">
431
+ <visual>
432
+ <origin xyz="0 0 0" rpy="0 0 0" />
433
+ <geometry>
434
+ <mesh filename="meshes/pan.obj" scale="1 1 1" />
435
+ </geometry>
436
+ </visual>
437
+ <collision>
438
+ <origin xyz="0 0 0" rpy="0 0 0" />
439
+ <geometry>
440
+ <cylinder radius="0.045" length="0.004" />
441
+ </geometry>
442
+ </collision>
443
+ <inertial>
444
+ <origin xyz="0 0 0" rpy="0 0 0" />
445
+ <mass value="0.06" />
446
+ <inertia ixx="4.058000322625047e-05" iyy="4.058000322625047e-05" izz="8.100000643730176e-05" ixy="0" ixz="0" iyz="0" />
447
+ </inertial>
448
+ </link>
449
+ <joint name="pan_joint" type="fixed">
450
+ <parent link="base_link" />
451
+ <child link="pan" />
452
+ <origin xyz="0 0.022 0.11" rpy="0 0 0" />
453
+ </joint>
454
+ <link name="draftshield_frame">
455
+ <visual>
456
+ <origin xyz="0 0 0" rpy="0 0 0" />
457
+ <geometry>
458
+ <mesh filename="meshes/draftshield_frame.obj" scale="1 1 1" />
459
+ </geometry>
460
+ </visual>
461
+ <collision>
462
+ <origin xyz="-0.083 -0.056 0.198" rpy="0 0 0" />
463
+ <geometry>
464
+ <box size="0.003 0.004 0.214" />
465
+ </geometry>
466
+ </collision>
467
+ <collision>
468
+ <origin xyz="-0.083 0.148 0.198" rpy="0 0 0" />
469
+ <geometry>
470
+ <box size="0.003 0.004 0.214" />
471
+ </geometry>
472
+ </collision>
473
+ <collision>
474
+ <origin xyz="-0.083 0.046 0.093" rpy="0 0 0" />
475
+ <geometry>
476
+ <box size="0.005 0.211 0.005" />
477
+ </geometry>
478
+ </collision>
479
+ <collision>
480
+ <origin xyz="-0.083 0.046 0.301" rpy="0 0 0" />
481
+ <geometry>
482
+ <box size="0.005 0.211 0.005" />
483
+ </geometry>
484
+ </collision>
485
+ <collision>
486
+ <origin xyz="0.083 -0.056 0.198" rpy="0 0 0" />
487
+ <geometry>
488
+ <box size="0.003 0.004 0.214" />
489
+ </geometry>
490
+ </collision>
491
+ <collision>
492
+ <origin xyz="0.083 0.148 0.198" rpy="0 0 0" />
493
+ <geometry>
494
+ <box size="0.003 0.004 0.214" />
495
+ </geometry>
496
+ </collision>
497
+ <collision>
498
+ <origin xyz="0.083 0.046 0.093" rpy="0 0 0" />
499
+ <geometry>
500
+ <box size="0.005 0.211 0.005" />
501
+ </geometry>
502
+ </collision>
503
+ <collision>
504
+ <origin xyz="0.083 0.046 0.301" rpy="0 0 0" />
505
+ <geometry>
506
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507
+ </geometry>
508
+ </collision>
509
+ <collision>
510
+ <origin xyz="0 0.151 0.304" rpy="0 0 0" />
511
+ <geometry>
512
+ <box size="0.172 0.009 0.01" />
513
+ </geometry>
514
+ </collision>
515
+ <collision>
516
+ <origin xyz="-0.082 0.046 0.304" rpy="0 0 0" />
517
+ <geometry>
518
+ <box size="0.008 0.208 0.01" />
519
+ </geometry>
520
+ </collision>
521
+ <collision>
522
+ <origin xyz="0.082 0.046 0.304" rpy="0 0 0" />
523
+ <geometry>
524
+ <box size="0.008 0.208 0.01" />
525
+ </geometry>
526
+ </collision>
527
+ <inertial>
528
+ <origin xyz="-7.4505806e-09 0.0479999986 0.199749995" rpy="0 0 0" />
529
+ <mass value="0.28" />
530
+ <inertia ixx="0.002192568895323684" iyy="0.0018042791380653966" izz="0.0017688767569098984" ixy="0" ixz="0" iyz="0" />
531
+ </inertial>
532
+ </link>
533
+ <joint name="draftshield_frame_joint" type="fixed">
534
+ <parent link="base_link" />
535
+ <child link="draftshield_frame" />
536
+ <origin xyz="0 0 0" rpy="0 0 0" />
537
+ </joint>
538
+ <link name="front_glass">
539
+ <visual>
540
+ <origin xyz="0 0 0" rpy="0 0 0" />
541
+ <geometry>
542
+ <mesh filename="meshes/front_glass.obj" scale="1 1 1" />
543
+ </geometry>
544
+ </visual>
545
+ <collision>
546
+ <origin xyz="0 0 0" rpy="0 0 0" />
547
+ <geometry>
548
+ <box size="0.15 0.002 0.2" />
549
+ </geometry>
550
+ </collision>
551
+ <inertial>
552
+ <origin xyz="0 0 0" rpy="0 0 0" />
553
+ <mass value="0.18" />
554
+ <inertia ixx="0.0006000600178870932" iyy="0.0009375000447034843" izz="0.0003375600268277904" ixy="0" ixz="0" iyz="0" />
555
+ </inertial>
556
+ </link>
557
+ <joint name="front_glass_joint" type="fixed">
558
+ <parent link="base_link" />
559
+ <child link="front_glass" />
560
+ <origin xyz="0 -0.055 0.195" rpy="0 0 0" />
561
+ </joint>
562
+ <link name="rear_glass">
563
+ <visual>
564
+ <origin xyz="0 0 0" rpy="0 0 0" />
565
+ <geometry>
566
+ <mesh filename="meshes/rear_glass.obj" scale="1 1 1" />
567
+ </geometry>
568
+ </visual>
569
+ <collision>
570
+ <origin xyz="0 0 0" rpy="0 0 0" />
571
+ <geometry>
572
+ <box size="0.15 0.002 0.2" />
573
+ </geometry>
574
+ </collision>
575
+ <inertial>
576
+ <origin xyz="0 0 0" rpy="0 0 0" />
577
+ <mass value="0.18" />
578
+ <inertia ixx="0.0006000600178870932" iyy="0.0009375000447034843" izz="0.0003375600268277904" ixy="0" ixz="0" iyz="0" />
579
+ </inertial>
580
+ </link>
581
+ <joint name="rear_glass_joint" type="fixed">
582
+ <parent link="base_link" />
583
+ <child link="rear_glass" />
584
+ <origin xyz="0 0.147 0.195" rpy="0 0 0" />
585
+ </joint>
586
+ <link name="door_left">
587
+ <visual>
588
+ <origin xyz="0 0 0" rpy="0 0 0" />
589
+ <geometry>
590
+ <mesh filename="meshes/door_left.obj" scale="1 1 1" />
591
+ </geometry>
592
+ </visual>
593
+ <collision>
594
+ <origin xyz="0 0 0" rpy="0 0 0" />
595
+ <geometry>
596
+ <box size="0.002 0.193 0.2" />
597
+ </geometry>
598
+ </collision>
599
+ <collision>
600
+ <origin xyz="-0.007 -0.07 -0.062" rpy="0 0 0" />
601
+ <geometry>
602
+ <box size="0.012 0.012 0.062" />
603
+ </geometry>
604
+ </collision>
605
+ <inertial>
606
+ <origin xyz="-0.00571780896 0 3.7252903e-09" rpy="0 0 0" />
607
+ <mass value="0.19" />
608
+ <inertia ixx="0.001223109255314074" iyy="0.0006366328612678901" izz="0.0005930753177916646" ixy="0" ixz="0" iyz="0" />
609
+ </inertial>
610
+ </link>
611
+ <joint name="door_left_joint" type="prismatic">
612
+ <parent link="base_link" />
613
+ <child link="door_left" />
614
+ <origin xyz="-0.079 0.043 0.195" rpy="0 0 0" />
615
+ <axis xyz="0 1 0" />
616
+ <limit lower="0" upper="0.109" effort="10" velocity=".1" />
617
+ <dynamics damping=".1" friction=".05" />
618
+ </joint>
619
+ <link name="door_right">
620
+ <visual>
621
+ <origin xyz="0 0 0" rpy="0 0 0" />
622
+ <geometry>
623
+ <mesh filename="meshes/door_right.obj" scale="1 1 1" />
624
+ </geometry>
625
+ </visual>
626
+ <collision>
627
+ <origin xyz="0 0 0" rpy="0 0 0" />
628
+ <geometry>
629
+ <box size="0.002 0.193 0.2" />
630
+ </geometry>
631
+ </collision>
632
+ <collision>
633
+ <origin xyz="0.007 -0.07 -0.062" rpy="0 0 0" />
634
+ <geometry>
635
+ <box size="0.012 0.012 0.062" />
636
+ </geometry>
637
+ </collision>
638
+ <inertial>
639
+ <origin xyz="0.00571780896 0 3.7252903e-09" rpy="0 0 0" />
640
+ <mass value="0.19" />
641
+ <inertia ixx="0.001223109255314074" iyy="0.0006366328612678901" izz="0.0005930753177916646" ixy="0" ixz="0" iyz="0" />
642
+ </inertial>
643
+ </link>
644
+ <joint name="door_right_joint" type="prismatic">
645
+ <parent link="base_link" />
646
+ <child link="door_right" />
647
+ <origin xyz="0.079 0.043 0.195" rpy="0 0 0" />
648
+ <axis xyz="0 1 0" />
649
+ <limit lower="0" upper="0.109" effort="10" velocity=".1" />
650
+ <dynamics damping=".1" friction=".05" />
651
+ </joint>
652
+ <link name="door_top">
653
+ <visual>
654
+ <origin xyz="0 0 0" rpy="0 0 0" />
655
+ <geometry>
656
+ <mesh filename="meshes/door_top.obj" scale="1 1 1" />
657
+ </geometry>
658
+ </visual>
659
+ <collision>
660
+ <origin xyz="0 0 0" rpy="0 0 0" />
661
+ <geometry>
662
+ <box size="0.151 0.194 0.002" />
663
+ </geometry>
664
+ </collision>
665
+ <collision>
666
+ <origin xyz="0 -0.085 0.003" rpy="0 0 0" />
667
+ <geometry>
668
+ <box size="0.07 0.008 0.006" />
669
+ </geometry>
670
+ </collision>
671
+ <inertial>
672
+ <origin xyz="0 0 0.00249999558" rpy="0 0 0" />
673
+ <mass value="0.09" />
674
+ <inertia ixx="0.0002826375157326235" iyy="0.00017137498342094569" izz="0.0004532775009906298" ixy="0" ixz="0" iyz="0" />
675
+ </inertial>
676
+ </link>
677
+ <joint name="door_top_joint" type="prismatic">
678
+ <parent link="base_link" />
679
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+ <child link="level_indicator" />
272
+ <origin xyz="0 -0.071 0.0362" rpy="0 0 0" />
273
+ </joint>
274
+ <link name="button_zero">
275
+ <visual>
276
+ <origin xyz="0 0 0" rpy="0 0 0" />
277
+ <geometry>
278
+ <mesh filename="meshes/button_zero.obj" scale="1 1 1" />
279
+ </geometry>
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+ </visual>
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+ <collision>
282
+ <origin xyz="0 0 0.0006" rpy="0.273576347 0 0" />
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+ <geometry>
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+ <box size="0.027 0.009 0.0008" />
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+ </geometry>
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+ </collision>
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+ <inertial>
288
+ <origin xyz="0 0 6.86302083e-05" rpy="0 0 0" />
289
+ <mass value="0.002" />
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+ <inertia ixx="2.2887781518035705e-08" iyy="1.4319775820589016e-07" izz="1.600233405124886e-07" ixy="0" ixz="0" iyz="0" />
291
+ </inertial>
292
+ </link>
293
+ <joint name="button_zero_joint" type="prismatic">
294
+ <parent link="base_link" />
295
+ <child link="button_zero" />
296
+ <origin xyz="-0.0494999997 -0.0939551815 0.0328743756" rpy="0 0 0" />
297
+ <axis xyz="0 0.270176503 -0.962810811" />
298
+ <limit lower="0" upper="0.0008" effort="10" velocity=".1" />
299
+ <dynamics damping=".1" friction=".05" />
300
+ </joint>
301
+ <link name="button_print">
302
+ <visual>
303
+ <origin xyz="0 0 0" rpy="0 0 0" />
304
+ <geometry>
305
+ <mesh filename="meshes/button_print.obj" scale="1 1 1" />
306
+ </geometry>
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+ </visual>
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+ <collision>
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+ <origin xyz="0 0 0.0006" rpy="0.273576347 0 0" />
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+ <geometry>
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+ <box size="0.027 0.009 0.0008" />
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+ </geometry>
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+ </collision>
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+ <inertial>
315
+ <origin xyz="0 0 6.86302083e-05" rpy="0 0 0" />
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+ <mass value="0.002" />
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+ <inertia ixx="2.2887781518035705e-08" iyy="1.4319775820589016e-07" izz="1.600233405124886e-07" ixy="0" ixz="0" iyz="0" />
318
+ </inertial>
319
+ </link>
320
+ <joint name="button_print_joint" type="prismatic">
321
+ <parent link="base_link" />
322
+ <child link="button_print" />
323
+ <origin xyz="-0.0164999999 -0.0939551815 0.0328743756" rpy="0 0 0" />
324
+ <axis xyz="0 0.270176503 -0.962810811" />
325
+ <limit lower="0" upper="0.0008" effort="10" velocity=".1" />
326
+ <dynamics damping=".1" friction=".05" />
327
+ </joint>
328
+ <link name="button_function">
329
+ <visual>
330
+ <origin xyz="0 0 0" rpy="0 0 0" />
331
+ <geometry>
332
+ <mesh filename="meshes/button_function.obj" scale="1 1 1" />
333
+ </geometry>
334
+ </visual>
335
+ <collision>
336
+ <origin xyz="0 0 0.0006" rpy="0.273576347 0 0" />
337
+ <geometry>
338
+ <box size="0.027 0.009 0.0008" />
339
+ </geometry>
340
+ </collision>
341
+ <inertial>
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+ <origin xyz="0 0 6.86302083e-05" rpy="0 0 0" />
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+ <mass value="0.002" />
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+ <inertia ixx="2.2887781518035705e-08" iyy="1.4319775820589016e-07" izz="1.600233405124886e-07" ixy="0" ixz="0" iyz="0" />
345
+ </inertial>
346
+ </link>
347
+ <joint name="button_function_joint" type="prismatic">
348
+ <parent link="base_link" />
349
+ <child link="button_function" />
350
+ <origin xyz="0.0164999999 -0.0939551815 0.0328743756" rpy="0 0 0" />
351
+ <axis xyz="0 0.270176503 -0.962810811" />
352
+ <limit lower="0" upper="0.0008" effort="10" velocity=".1" />
353
+ <dynamics damping=".1" friction=".05" />
354
+ </joint>
355
+ <link name="button_tare">
356
+ <visual>
357
+ <origin xyz="0 0 0" rpy="0 0 0" />
358
+ <geometry>
359
+ <mesh filename="meshes/button_tare.obj" scale="1 1 1" />
360
+ </geometry>
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+ </visual>
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+ <collision>
363
+ <origin xyz="0 0 0.0006" rpy="0.273576347 0 0" />
364
+ <geometry>
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+ <box size="0.027 0.009 0.0008" />
366
+ </geometry>
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+ </collision>
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+ <inertial>
369
+ <origin xyz="0 0 6.86302083e-05" rpy="0 0 0" />
370
+ <mass value="0.002" />
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+ <inertia ixx="2.2887781518035705e-08" iyy="1.4319775820589016e-07" izz="1.600233405124886e-07" ixy="0" ixz="0" iyz="0" />
372
+ </inertial>
373
+ </link>
374
+ <joint name="button_tare_joint" type="prismatic">
375
+ <parent link="base_link" />
376
+ <child link="button_tare" />
377
+ <origin xyz="0.0494999997 -0.0939551815 0.0328743756" rpy="0 0 0" />
378
+ <axis xyz="0 0.270176503 -0.962810811" />
379
+ <limit lower="0" upper="0.0008" effort="10" velocity=".1" />
380
+ <dynamics damping=".1" friction=".05" />
381
+ </joint>
382
+ <link name="pan_support">
383
+ <visual>
384
+ <origin xyz="0 0 0" rpy="0 0 0" />
385
+ <geometry>
386
+ <mesh filename="meshes/pan_support.obj" scale="1 1 1" />
387
+ </geometry>
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+ </visual>
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+ <collision>
390
+ <origin xyz="0 0 0" rpy="0 0 0" />
391
+ <geometry>
392
+ <cylinder radius="0.058" length="0.006" />
393
+ </geometry>
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+ </collision>
395
+ <collision>
396
+ <origin xyz="0.038 0 0.002" rpy="0 0 0" />
397
+ <geometry>
398
+ <cylinder radius="0.005" length="0.005" />
399
+ </geometry>
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+ </collision>
401
+ <collision>
402
+ <origin xyz="-0.019184152 0.0328019559 0.002" rpy="0 0 0" />
403
+ <geometry>
404
+ <cylinder radius="0.005" length="0.005" />
405
+ </geometry>
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+ </collision>
407
+ <collision>
408
+ <origin xyz="-0.0186299112 -0.0331198794 0.002" rpy="0 0 0" />
409
+ <geometry>
410
+ <cylinder radius="0.005" length="0.005" />
411
+ </geometry>
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+ </collision>
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+ <inertial>
414
+ <origin xyz="0 0 0.000750000123" rpy="0 0 0" />
415
+ <mass value="0.055" />
416
+ <inertia ixx="6.193114230456456e-05" iyy="6.193114230456456e-05" izz="0.00012334665956815094" ixy="0" ixz="0" iyz="0" />
417
+ </inertial>
418
+ </link>
419
+ <joint name="pan_support_joint" type="fixed">
420
+ <parent link="base_link" />
421
+ <child link="pan_support" />
422
+ <origin xyz="0 0.03 0.045" rpy="0 0 0" />
423
+ </joint>
424
+ <link name="transport_lock">
425
+ <visual>
426
+ <origin xyz="0 0 0" rpy="0 0 0" />
427
+ <geometry>
428
+ <mesh filename="meshes/transport_lock.obj" scale="1 1 1" />
429
+ </geometry>
430
+ </visual>
431
+ <collision>
432
+ <origin xyz="0 0 0" rpy="0 0 0" />
433
+ <geometry>
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+ <cylinder radius="0.008" length="0.002" />
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+ </geometry>
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+ </collision>
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+ <collision>
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+ <origin xyz="0 0.005 0.001" rpy="0 0 0" />
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+ <geometry>
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+ <box size="0.006 0.014 0.003" />
441
+ </geometry>
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+ </collision>
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+ <inertial>
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+ <origin xyz="0 0.00199999986 0.000749999133" rpy="0 0 0" />
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+ <mass value="0.003" />
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+ <inertia ixx="1.030625019760344e-07" iyy="6.706250321283087e-08" izz="1.6400001092255138e-07" ixy="0" ixz="0" iyz="0" />
447
+ </inertial>
448
+ </link>
449
+ <joint name="transport_lock_joint" type="revolute">
450
+ <parent link="base_link" />
451
+ <child link="transport_lock" />
452
+ <origin xyz="-0.02 0.032 0.049" rpy="0 0 0" />
453
+ <axis xyz="0 0 1" />
454
+ <limit lower="0" upper="1.5707963267948966" effort="5" velocity="1" />
455
+ <dynamics damping=".1" friction=".05" />
456
+ </joint>
457
+ <link name="pan">
458
+ <visual>
459
+ <origin xyz="0 0 0" rpy="0 0 0" />
460
+ <geometry>
461
+ <mesh filename="meshes/pan.obj" scale="1 1 1" />
462
+ </geometry>
463
+ </visual>
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+ <collision>
465
+ <origin xyz="0 0 0" rpy="0 0 0" />
466
+ <geometry>
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+ <box size="0.17 0.14 0.004" />
468
+ </geometry>
469
+ </collision>
470
+ <inertial>
471
+ <origin xyz="0 0 0" rpy="0 0 0" />
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+ <mass value="0.11" />
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+ <inertia ixx="0.00017981333487711846" iyy="0.00026506333892030025" izz="0.0004445833404362202" ixy="0" ixz="0" iyz="0" />
474
+ </inertial>
475
+ </link>
476
+ <joint name="pan_joint" type="revolute">
477
+ <parent link="base_link" />
478
+ <child link="pan" />
479
+ <origin xyz="0 0.03 0.052" rpy="0 0 0" />
480
+ <axis xyz="0 0 1" />
481
+ <limit lower="-0.3490658503988659" upper="0" effort="5" velocity="1" />
482
+ <dynamics damping=".1" friction=".05" />
483
+ </joint>
484
+ <link name="rear_ports">
485
+ <visual>
486
+ <origin xyz="0 0 0" rpy="0 0 0" />
487
+ <geometry>
488
+ <mesh filename="meshes/rear_ports.obj" scale="1 1 1" />
489
+ </geometry>
490
+ </visual>
491
+ <collision>
492
+ <origin xyz="-0.01 0 0" rpy="1.57079633 0 0" />
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+ <geometry>
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+ <cylinder radius="0.006" length="0.003" />
495
+ </geometry>
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+ </collision>
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+ <collision>
498
+ <origin xyz="0.012 0 0" rpy="1.57079633 0 0" />
499
+ <geometry>
500
+ <cylinder radius="0.0035" length="0.003" />
501
+ </geometry>
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+ </collision>
503
+ <inertial>
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+ <origin xyz="-0.000249998644 0 0" rpy="0 0 0" />
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+ <mass value="0.016" />
506
+ <inertia ixx="2.04000007271767e-07" iyy="1.515000045895577e-06" izz="1.3350000464916235e-06" ixy="0" ixz="0" iyz="0" />
507
+ </inertial>
508
+ </link>
509
+ <joint name="rear_ports_joint" type="fixed">
510
+ <parent link="base_link" />
511
+ <child link="rear_ports" />
512
+ <origin xyz="-0.045 0.112 0.029" rpy="0 0 0" />
513
+ </joint>
514
+ <link name="security_anchor">
515
+ <visual>
516
+ <origin xyz="0 0 0" rpy="0 0 0" />
517
+ <geometry>
518
+ <mesh filename="meshes/security_anchor.obj" scale="1 1 1" />
519
+ </geometry>
520
+ </visual>
521
+ <collision>
522
+ <origin xyz="0 0 0" rpy="0 0 0" />
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+ <geometry>
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+ <box size="0.003 0.002 0.012" />
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+ </geometry>
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+ </collision>
527
+ <inertial>
528
+ <origin xyz="0 0 0" rpy="0 0 0" />
529
+ <mass value="0.002" />
530
+ <inertia ixx="2.466666714722912e-08" iyy="2.550000044330955e-08" izz="2.1666667560736354e-09" ixy="0" ixz="0" iyz="0" />
531
+ </inertial>
532
+ </link>
533
+ <joint name="security_anchor_joint" type="fixed">
534
+ <parent link="base_link" />
535
+ <child link="security_anchor" />
536
+ <origin xyz="0.063 0.112 0.023" rpy="0 0 0" />
537
+ </joint>
538
+ <link name="battery_cover">
539
+ <visual>
540
+ <origin xyz="0 0 0" rpy="0 0 0" />
541
+ <geometry>
542
+ <mesh filename="meshes/battery_cover.obj" scale="1 1 1" />
543
+ </geometry>
544
+ </visual>
545
+ <collision>
546
+ <origin xyz="0 0 0" rpy="0 0 0" />
547
+ <geometry>
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+ <box size="0.046 0.094 0.003" />
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+ </geometry>
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+ </collision>
551
+ <inertial>
552
+ <origin xyz="0 0 0" rpy="0 0 0" />
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+ <mass value="0.018" />
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+ <inertia ixx="1.3267499092575177e-05" iyy="3.187500012572854e-06" izz="1.6427999104678646e-05" ixy="0" ixz="0" iyz="0" />
555
+ </inertial>
556
+ </link>
557
+ <joint name="battery_cover_joint" type="fixed">
558
+ <parent link="base_link" />
559
+ <child link="battery_cover" />
560
+ <origin xyz="0.056 -0.005 0.009" rpy="0 0 0" />
561
+ </joint>
562
+ <link name="battery_1">
563
+ <visual>
564
+ <origin xyz="0 0 0" rpy="0 0 0" />
565
+ <geometry>
566
+ <mesh filename="meshes/battery_1.obj" scale="1 1 1" />
567
+ </geometry>
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+ </visual>
569
+ <inertial>
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+ <origin xyz="0 0 0" rpy="0 0 0" />
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+ <mass value="0.023" />
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+ <inertia ixx="6.883133867598617e-07" iyy="3.7251566500535655e-06" izz="3.725156554375689e-06" ixy="0" ixz="0" iyz="0" />
573
+ </inertial>
574
+ </link>
575
+ <joint name="battery_1_joint" type="fixed">
576
+ <parent link="base_link" />
577
+ <child link="battery_1" />
578
+ <origin xyz="0.056 -0.035 0.02" rpy="0 0 0" />
579
+ </joint>
580
+ <link name="battery_2">
581
+ <visual>
582
+ <origin xyz="0 0 0" rpy="0 0 0" />
583
+ <geometry>
584
+ <mesh filename="meshes/battery_2.obj" scale="1 1 1" />
585
+ </geometry>
586
+ </visual>
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+ <inertial>
588
+ <origin xyz="0 0 0" rpy="0 0 0" />
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+ <mass value="0.023" />
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+ <inertia ixx="6.883133867598617e-07" iyy="3.7251566500535655e-06" izz="3.725156554375689e-06" ixy="0" ixz="0" iyz="0" />
591
+ </inertial>
592
+ </link>
593
+ <joint name="battery_2_joint" type="fixed">
594
+ <parent link="base_link" />
595
+ <child link="battery_2" />
596
+ <origin xyz="0.056 -0.016 0.02" rpy="0 0 0" />
597
+ </joint>
598
+ <link name="battery_3">
599
+ <visual>
600
+ <origin xyz="0 0 0" rpy="0 0 0" />
601
+ <geometry>
602
+ <mesh filename="meshes/battery_3.obj" scale="1 1 1" />
603
+ </geometry>
604
+ </visual>
605
+ <inertial>
606
+ <origin xyz="0 0 0" rpy="0 0 0" />
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+ <mass value="0.023" />
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+ <inertia ixx="6.883133867598617e-07" iyy="3.7251566500535655e-06" izz="3.725156554375689e-06" ixy="0" ixz="0" iyz="0" />
609
+ </inertial>
610
+ </link>
611
+ <joint name="battery_3_joint" type="fixed">
612
+ <parent link="base_link" />
613
+ <child link="battery_3" />
614
+ <origin xyz="0.056 0.003 0.02" rpy="0 0 0" />
615
+ </joint>
616
+ <link name="battery_4">
617
+ <visual>
618
+ <origin xyz="0 0 0" rpy="0 0 0" />
619
+ <geometry>
620
+ <mesh filename="meshes/battery_4.obj" scale="1 1 1" />
621
+ </geometry>
622
+ </visual>
623
+ <inertial>
624
+ <origin xyz="0 0 0" rpy="0 0 0" />
625
+ <mass value="0.023" />
626
+ <inertia ixx="6.883133867598617e-07" iyy="3.7251566500535655e-06" izz="3.725156554375689e-06" ixy="0" ixz="0" iyz="0" />
627
+ </inertial>
628
+ </link>
629
+ <joint name="battery_4_joint" type="fixed">
630
+ <parent link="base_link" />
631
+ <child link="battery_4" />
632
+ <origin xyz="0.056 0.022 0.02" rpy="0 0 0" />
633
+ </joint>
634
+ <link name="security_switch">
635
+ <visual>
636
+ <origin xyz="0 0 0" rpy="0 0 0" />
637
+ <geometry>
638
+ <mesh filename="meshes/security_switch.obj" scale="1 1 1" />
639
+ </geometry>
640
+ </visual>
641
+ <collision>
642
+ <origin xyz="0 0 0" rpy="0 0 0" />
643
+ <geometry>
644
+ <box size="0.014 0.025 0.003" />
645
+ </geometry>
646
+ </collision>
647
+ <inertial>
648
+ <origin xyz="0 0 0" rpy="0 0 0" />
649
+ <mass value="0.002" />
650
+ <inertia ixx="1.0566666979715231e-07" iyy="3.4166668709367545e-08" izz="1.3683333845436578e-07" ixy="0" ixz="0" iyz="0" />
651
+ </inertial>
652
+ </link>
653
+ <joint name="security_switch_joint" type="prismatic">
654
+ <parent link="base_link" />
655
+ <child link="security_switch" />
656
+ <origin xyz="-0.063 0.041 0.009" rpy="0 0 0" />
657
+ <axis xyz="0 1 0" />
658
+ <limit lower="0" upper="0.004" effort="10" velocity=".1" />
659
+ <dynamics damping=".1" friction=".05" />
660
+ </joint>
661
+ <link name="weigh_below">
662
+ <visual>
663
+ <origin xyz="0 0 0" rpy="0 0 0" />
664
+ <geometry>
665
+ <mesh filename="meshes/weigh_below.obj" scale="1 1 1" />
666
+ </geometry>
667
+ </visual>
668
+ <collision>
669
+ <origin xyz="0 0 0" rpy="0 0 0" />
670
+ <geometry>
671
+ <cylinder radius="0.008" length="0.002" />
672
+ </geometry>
673
+ </collision>
674
+ <inertial>
675
+ <origin xyz="0 0 0" rpy="0 0 0" />
676
+ <mass value="0.004" />
677
+ <inertia ixx="8.666667489955843e-08" iyy="8.666667489955843e-08" izz="1.7066668287913045e-07" ixy="0" ixz="0" iyz="0" />
678
+ </inertial>
679
+ </link>
680
+ <joint name="weigh_below_joint" type="fixed">
681
+ <parent link="base_link" />
682
+ <child link="weigh_below" />
683
+ <origin xyz="0 0.03 0.008" rpy="0 0 0" />
684
+ </joint>
685
+ </robot>
assets/reactions/antonpaar_abbematadvanced_refractive_library/templates.json ADDED
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assets/reactions/antonpaar_abbematadvanced_refractive_library/说明.md ADDED
@@ -0,0 +1,7 @@
 
 
 
 
 
 
 
 
1
+ # Abbemat Advanced 5201折射率模板
2
+
3
+ 资产 instrument.antonpaar_abbematadvanced。保存明确温度与钠D线条件的PubChem/HSDB文献折射率，逐条保留数值、条件、原始引用和来源。没有波长的记录不直接冒充589.3nm数据。未知温度系数、浓度曲线、压力和不确定度写null。参考温度已知为非液相的记录禁止运行装样。
4
+
5
+ 纯物质nD是公开数据；温度外推和Lorentz–Lorenz混合是工程假设，不宣称实测关系或厂家精度。浓度读数必须由适用样品体系、温度、波长一致的专属标定曲线获得，不通用套用Brix。
6
+
7
+ 重建：本资产outputs/prepare_evidence.py；缓存仅写refractive_raw，绝不改动已交付资产或共用光谱库。数据许可按每条上游来源核对，引用数值与条件，不复制厂家图片。
assets/reactions/antonpaar_dma5002_density_library/templates.json ADDED
The diff for this file is too large to render. See raw diff
 
assets/reactions/antonpaar_dma5002_density_library/说明.md ADDED
@@ -0,0 +1,9 @@
 
 
 
 
 
 
 
 
 
 
1
+ # DMA 5002 物性读数模板
2
+
3
+ 资产类型：instrument.antonpaar_dma5002。58种真实公开密度记录，其中7种因相态或源记录争议隔离，51种可在限定条件下用于当前代理。隔离记录仍保留溯源，但运行层拒绝载入；未知相态温区的新增物质仅允许在文献参考温度测量。审计见 outputs/expansion_batch03/t4_measure/antonpaar_dma5002/template_validation.json。
4
+
5
+ 本库保存 PubChem PUG View 的公开绝对密度数值、明确温度及上游来源，不是厂家实测数据集。只接收明示 g/cm³、g/cu cm 或 g/mL 且带温度的数值；相对密度、单位缺失、上下界和气相密度不自动换算。
6
+
7
+ 压力、不确定度、黏度和热膨胀系数未取得时为 null。公开熔沸点仅作相态区间筛查，不能证明所有记录均对应相同纯度或压力。运行层拒绝已知非液相的样品设置；单点温度外的密度预测使用明确标 synthetic 的工程热膨胀代理。气泡/污染响应与测量噪声未实物校准。
8
+
9
+ 重建：运行本资产 outputs 目录 prepare_evidence.py；缓存仅写该目录 density_raw。模板文件与资产 output_templates.json 是同内容快照，不修改共用 spectral_library。
assets/reactions/antonpaar_monowave400_thermophysical_library/templates.json ADDED
The diff for this file is too large to render. See raw diff
 
assets/reactions/antonpaar_monowave400_thermophysical_library/说明.md ADDED
@@ -0,0 +1,28 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # Monowave 400 物性模板库
2
+
3
+ 服务资产 `instrument.antonpaar_monowave400`（CHEM-015）。仅为纯流体蒸气压模板，不是厂家实测反应轨迹库。
4
+
5
+ | 覆盖 | 数量与边界 |
6
+ | --- | --- |
7
+ | 有真实来源的不同物质 | 82；沿用 spectral_library 的 substance_id、CAS、化学身份 |
8
+ | Antoine 拟合 | 143 组；每组保留原参考文献、源温度范围及系数原始文本（含不确定度） |
9
+ | 设备温度范围有交集 | 81 种；不能据此推断可安全装瓶 |
10
+ | 当前冷装瓶物性条件可用 | 34 种；所选拟合覆盖 298.15 K 且饱和蒸气压不超过 120 kPa |
11
+ | 当前冷装瓶不支持 | 48 种；拟合温区、相态或初始压力不满足条件，不外推 |
12
+ | 实测 Monowave 温压时间曲线 | 0；热过程及传感器是明确标记的合成代理 |
13
+ | 化学反应动力学与产率 | 未知/null；不虚构转化率或产品 |
14
+
15
+ 来源为 NIST Chemistry WebBook 的 SI 相变页（例如[乙醇](https://webbook.nist.gov/cgi/cbook.cgi?ID=C64175&Units=SI&Mask=4#ANTOINE)），原网页缓存位于 `references/spectral_raw/<substance_id>/thermo.html`。每条记录具有 `substance_id`、`values`、`unit`、`conditions`、`evidence`、`source`、`accessed`、原缓存路径和 SHA256。`evidence=derived` 表示以文献拟合参数换算 SI 蒸气压，不把计算点称作原始实测点。未重新联网下载全部历史源；访问日期为本次缓存审计日期，乙醇 SI 表另经官方网页核对。
16
+
17
+ 换算为 `P(Pa)=100000*10**(A-B/(T(K)+C))`。三个源区间参考点用于重建检查；运行时只使用选定拟合，不静默切换或超范围外推。完整逐物质覆盖和阻断条件见 `templates.json` 中 `fits`、`cold_start_fit_ids` 和 `runtime_eligible`。
18
+
19
+ 不把真实蒸气压拟合推断为实测微波吸收率、热容、传热、反应动力学或安全认证。冷装瓶可用性不是材料兼容性证明；实际程序和非凝气压力仍逐次校验。常数头空间、理想气体、初温 Antoine 斜率导出的恒定汽化热及能量守恒热过程均有独立工程假设。
20
+
21
+ 原始数据版权/使用条件归 NIST 与引文作者；本库保留数值、条件和出处，不复制整篇文献。研究使用与再分发应保留 NIST 来源和每条原文献引用，不宣称厂家或 NIST 对本仿真的认可。
22
+
23
+ 在 Chemistry-Sim 根目录、conda matterix 环境重建：
24
+
25
+ ```bash
26
+ python outputs/expansion_batch03/t5_automation/antonpaar_monowave400/build_library.py
27
+ python -m unittest tests/test_asset_antonpaar_monowave400.py
28
+ ```
assets/reactions/aqualab_4te_water_activity_library/说明.md ADDED
@@ -0,0 +1,7 @@
 
 
 
 
 
 
 
 
1
+ # AQUALAB 4TE 水活度实验模板
2
+
3
+ 资产 `instrument.aqualab_4te`（CHEM-007）使用 NIST/TRC ThermoML 的二元水溶液实测水活度；每种不同溶质只计一个物质，多个温度或浓度点不重复计数。逐点保留组成、温度、压力、DOI、测法、不确定度和水的纯物质标准态。
4
+
5
+ 这里的数值是指定组成水溶液的水活度，不是纯溶质数值，也不是水的质量分数。缺失的吸附等温线、平衡时间常数、冷镜挥发物干扰响应保留未知；不宣称认证AQUALAB校准值。数据经NIST转录，不等于NIST已作批判评估。
6
+
7
+ 重建：本台 outputs 下先运行 fetch_sources.py，再运行 prepare_evidence.py。原始论文与数据来源通过每条 source/doi 获取；遵循 NIST/TRC 与原始期刊的引用条件。
assets/reactions/buchi_minispray_drying_library/templates.json ADDED
The diff for this file is too large to render. See raw diff
 
assets/reactions/buchi_minispray_drying_library/说明.md ADDED
@@ -0,0 +1,56 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # S-300关联喷雾干燥参考库
2
+
3
+ 50种真实文献物质；B-290惰性闭环制样后的玻璃形成与热参数，不是50条S-300产率/粒度曲线。各量证据分开，计算Tg不标实测。原出处Table1/Methods2.2–2.4，doi:10.1016/j.ejps.2013.03.016；原条件和SI换算逐条保存，保持原表Warfarine/Indometacin拼写。数字事实引用，不推断再分发许可。
4
+
5
+ 重建：`python outputs/expansion_batch03/t2_vacuum/buchi_minispray/prepare_evidence.py`。
6
+
7
+ - acemetacin: measured_literature
8
+ - acetohexamide: measured_literature
9
+ - albendazole: derived_uncertain_footnote_placement
10
+ - bezafibrate: derived_literature_Baird_method
11
+ - carbamazepine: literature_Baird2010_not_reverified
12
+ - felodipine: measured_literature
13
+ - griseofulvin: measured_literature
14
+ - nifedipine: literature_Baird2010_not_reverified
15
+ - testosterone: measured_literature
16
+ - bicalutamide: measured_literature
17
+ - d_lactose: measured_literature
18
+ - famotidine: measured_literature
19
+ - glafenine: measured_literature
20
+ - glibenclamide: measured_literature
21
+ - hydrochlorothiazide: measured_literature
22
+ - hydrocortisone: measured_literature
23
+ - hydroflumethiazide: measured_literature
24
+ - indometacin: measured_literature
25
+ - linaprazan: measured_literature
26
+ - metolazone: measured_literature
27
+ - omeprazole: measured_literature
28
+ - pimozide: literature_Baird2010_not_reverified
29
+ - spironolactone: measured_literature
30
+ - warfarine: measured_literature
31
+ - bucetin: derived_literature_Baird_method
32
+ - bufexamac: derived_literature_Baird_method
33
+ - caffeine: literature_Baird2010_not_reverified
34
+ - chlorzoxazone: literature_Baird2010_not_reverified
35
+ - diflunisal: derived_literature_Baird_method
36
+ - d_mannitol: literature_SciFinder_not_reverified
37
+ - fenbufen: derived_literature_Baird_method
38
+ - flumequine: derived_literature_Baird_method
39
+ - hymecromone: derived_literature_Baird_method
40
+ - indoprofen: literature_Baird2010_not_reverified
41
+ - mefenamic_acid: derived_literature_Baird_method
42
+ - naproxen: derived_literature_Baird_method
43
+ - pindolol: derived_literature_Baird_method
44
+ - primidone: derived_literature_Baird_method
45
+ - probenecid: derived_literature_Baird_method
46
+ - pyrazinecarboxamide: derived_literature_Baird_method
47
+ - saccharin: derived_literature_Baird_method
48
+ - salicylic_acid: derived_literature_Baird_method
49
+ - spiperone: derived_literature_Baird_method
50
+ - sulfamethoxazole: derived_literature_Baird_method
51
+ - sulfanilamide: derived_literature_Baird_method
52
+ - theophylline: literature_Baird2010_not_reverified
53
+ - tolfenamic_acid: literature_Baird2010_not_reverified
54
+ - trimethoprim: derived_literature_Baird_method
55
+ - tyramine: derived_literature_Baird_method
56
+ - zoxazolamine: measured_literature
assets/reactions/buchi_speedextractore_extraction_library/solvents.json ADDED
@@ -0,0 +1,735 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "solvents": [
3
+ {
4
+ "substance_id": "acetone",
5
+ "name": "Acetone",
6
+ "cas": "67-64-1",
7
+ "molar_mass_kg_mol": 0.05807914,
8
+ "density_298_15_kg_m3": 784.6286458045973,
9
+ "critical_temperature_k": 508.1,
10
+ "vapor_pressure_ancillary": {
11
+ "T_r": 508.1,
12
+ "Tmax": 508.0999999999992,
13
+ "Tmin": 178.5,
14
+ "description": "p'' = pc*exp(Tc/T*sum(n_i*theta^t_i))",
15
+ "max_abserror_percentage": 0.01981292697873505,
16
+ "n": [
17
+ -0.0016008456143345507,
18
+ 3.207344301426565,
19
+ -10.07338481317784,
20
+ 0.43583596844503064,
21
+ -3.5513036420695365,
22
+ -0.8398623740312517
23
+ ],
24
+ "reducing_value": 4700000.0,
25
+ "t": [
26
+ 0.001,
27
+ 0.884,
28
+ 0.945,
29
+ 1.521,
30
+ 3.503,
31
+ 6.996
32
+ ],
33
+ "type": "pV",
34
+ "using_tau_r": true
35
+ },
36
+ "vapor_pressure_reference_points": [
37
+ {
38
+ "temperature_k": 303.15,
39
+ "pressure_pa": 37960.43464612944
40
+ },
41
+ {
42
+ "temperature_k": 308.15,
43
+ "pressure_pa": 46521.26257896873
44
+ },
45
+ {
46
+ "temperature_k": 313.15,
47
+ "pressure_pa": 56581.56204959258
48
+ },
49
+ {
50
+ "temperature_k": 318.15,
51
+ "pressure_pa": 68325.09345570483
52
+ },
53
+ {
54
+ "temperature_k": 323.15,
55
+ "pressure_pa": 81947.2926595723
56
+ },
57
+ {
58
+ "temperature_k": 328.15,
59
+ "pressure_pa": 97655.03472436094
60
+ },
61
+ {
62
+ "temperature_k": 333.15,
63
+ "pressure_pa": 115666.36200986872
64
+ },
65
+ {
66
+ "temperature_k": 338.15,
67
+ "pressure_pa": 136210.18839848982
68
+ },
69
+ {
70
+ "temperature_k": 343.15,
71
+ "pressure_pa": 159525.9913800348
72
+ },
73
+ {
74
+ "temperature_k": 348.15,
75
+ "pressure_pa": 185863.50348579904
76
+ },
77
+ {
78
+ "temperature_k": 353.15,
79
+ "pressure_pa": 215482.41418676573
80
+ },
81
+ {
82
+ "temperature_k": 358.15,
83
+ "pressure_pa": 248652.09291737276
84
+ },
85
+ {
86
+ "temperature_k": 363.15,
87
+ "pressure_pa": 285651.34341301623
88
+ },
89
+ {
90
+ "temperature_k": 368.15,
91
+ "pressure_pa": 326768.19911327417
92
+ },
93
+ {
94
+ "temperature_k": 373.15,
95
+ "pressure_pa": 372299.7690393311
96
+ },
97
+ {
98
+ "temperature_k": 378.15,
99
+ "pressure_pa": 422552.14335892024
100
+ },
101
+ {
102
+ "temperature_k": 383.15,
103
+ "pressure_pa": 477840.3678630354
104
+ },
105
+ {
106
+ "temperature_k": 388.15,
107
+ "pressure_pa": 538488.4968584798
108
+ },
109
+ {
110
+ "temperature_k": 393.15,
111
+ "pressure_pa": 604829.7346015766
112
+ },
113
+ {
114
+ "temperature_k": 398.15,
115
+ "pressure_pa": 677206.6764487263
116
+ },
117
+ {
118
+ "temperature_k": 403.15,
119
+ "pressure_pa": 755971.6624909367
120
+ },
121
+ {
122
+ "temperature_k": 408.15,
123
+ "pressure_pa": 841487.2587184303
124
+ },
125
+ {
126
+ "temperature_k": 413.15,
127
+ "pressure_pa": 934126.883926529
128
+ },
129
+ {
130
+ "temperature_k": 418.15,
131
+ "pressure_pa": 1034275.604897399
132
+ },
133
+ {
134
+ "temperature_k": 423.15,
135
+ "pressure_pa": 1142331.1282550334
136
+ },
137
+ {
138
+ "temperature_k": 428.15,
139
+ "pressure_pa": 1258705.0253331654
140
+ },
141
+ {
142
+ "temperature_k": 433.15,
143
+ "pressure_pa": 1383824.2371951027
144
+ },
145
+ {
146
+ "temperature_k": 438.15,
147
+ "pressure_pa": 1518132.9217400064
148
+ },
149
+ {
150
+ "temperature_k": 443.15,
151
+ "pressure_pa": 1662094.7253260405
152
+ },
153
+ {
154
+ "temperature_k": 448.15,
155
+ "pressure_pa": 1816195.590151848
156
+ },
157
+ {
158
+ "temperature_k": 453.15,
159
+ "pressure_pa": 1980947.2499078005
160
+ },
161
+ {
162
+ "temperature_k": 458.15,
163
+ "pressure_pa": 2156891.626767612
164
+ },
165
+ {
166
+ "temperature_k": 463.15,
167
+ "pressure_pa": 2344606.4344692687
168
+ },
169
+ {
170
+ "temperature_k": 468.15,
171
+ "pressure_pa": 2544712.436802275
172
+ },
173
+ {
174
+ "temperature_k": 473.15,
175
+ "pressure_pa": 2757883.051431171
176
+ }
177
+ ],
178
+ "evidence": "derived_pure_fluid_reference_EOS_and_fitted_vapor_pressure; not mixture experiment",
179
+ "source": "https://github.com/CoolProp/CoolProp/blob/v7.2.0/dev/fluids/Acetone.json",
180
+ "source_version": "7.2.0",
181
+ "source_revision": "98b3523d5daa98454618d381d2ae53f7471d216b",
182
+ "raw_source": "outputs/expansion_batch03/t2_vacuum/buchi_speedextractore/sources/coolprop_Acetone.json",
183
+ "sha256": "4adaf694ddbf6bc1aee26e560a6d7ee95622a5771b75c9d0282411e4e2a23a6c"
184
+ },
185
+ {
186
+ "substance_id": "ethanol",
187
+ "name": "Ethanol",
188
+ "cas": "64-17-5",
189
+ "molar_mass_kg_mol": 0.04606844,
190
+ "density_298_15_kg_m3": 785.0477925776223,
191
+ "critical_temperature_k": 514.71,
192
+ "vapor_pressure_ancillary": {
193
+ "T_r": 514.71,
194
+ "Tmax": 514.7099999999989,
195
+ "Tmin": 159.1,
196
+ "description": "p' = pc*exp(Tc/T*sum(n_i*theta^t_i))",
197
+ "max_abserror_percentage": 0.033827061431446204,
198
+ "n": [
199
+ -7.689152382102059,
200
+ -6.126637668761524,
201
+ 6.6239961045380715,
202
+ -7.827481023390803,
203
+ 3.1386332149218172,
204
+ -6.712235308208619
205
+ ],
206
+ "reducing_value": 6268000.0,
207
+ "t": [
208
+ 0.971,
209
+ 2.322,
210
+ 3.072,
211
+ 3.934,
212
+ 4.465,
213
+ 19.972
214
+ ],
215
+ "type": "pL",
216
+ "using_tau_r": true
217
+ },
218
+ "vapor_pressure_reference_points": [
219
+ {
220
+ "temperature_k": 303.15,
221
+ "pressure_pa": 10467.16880484669
222
+ },
223
+ {
224
+ "temperature_k": 308.15,
225
+ "pressure_pa": 13748.61081269019
226
+ },
227
+ {
228
+ "temperature_k": 313.15,
229
+ "pressure_pa": 17879.924933998278
230
+ },
231
+ {
232
+ "temperature_k": 318.15,
233
+ "pressure_pa": 23033.65921037668
234
+ },
235
+ {
236
+ "temperature_k": 323.15,
237
+ "pressure_pa": 29406.985061352952
238
+ },
239
+ {
240
+ "temperature_k": 328.15,
241
+ "pressure_pa": 37223.410321858704
242
+ },
243
+ {
244
+ "temperature_k": 333.15,
245
+ "pressure_pa": 46734.371464012016
246
+ },
247
+ {
248
+ "temperature_k": 338.15,
249
+ "pressure_pa": 58220.67669934277
250
+ },
251
+ {
252
+ "temperature_k": 343.15,
253
+ "pressure_pa": 71993.77294605093
254
+ },
255
+ {
256
+ "temperature_k": 348.15,
257
+ "pressure_pa": 88396.81095566288
258
+ },
259
+ {
260
+ "temperature_k": 353.15,
261
+ "pressure_pa": 107805.48412465765
262
+ },
263
+ {
264
+ "temperature_k": 358.15,
265
+ "pressure_pa": 130628.61768284417
266
+ },
267
+ {
268
+ "temperature_k": 363.15,
269
+ "pressure_pa": 157308.48622333334
270
+ },
271
+ {
272
+ "temperature_k": 368.15,
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+ "source_version": "7.2.0",
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+ ],
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+ "evidence": "derived_pure_fluid_reference_EOS_and_fitted_vapor_pressure; not mixture experiment",
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+ "source": "https://github.com/CoolProp/CoolProp/blob/v7.2.0/dev/fluids/Methanol.json",
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+ "source_version": "7.2.0",
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+ "source_revision": "98b3523d5daa98454618d381d2ae53f7471d216b",
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+ "raw_source": "outputs/expansion_batch03/t2_vacuum/buchi_speedextractore/sources/coolprop_Methanol.json",
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+ "sha256": "d8e9947e5dc156cb0f95ec6ac4685c7d226397143dc4b81ec30f5ced2b79f6ed"
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+ },
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+ {
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+ "substance_id": "n_hexane",
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+ "name": "n-Hexane",
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+ "cas": "110-54-3",
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+ }
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+ ],
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+ "evidence": "derived_pure_fluid_reference_EOS_and_fitted_vapor_pressure; not mixture experiment",
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+ "source": "https://github.com/CoolProp/CoolProp/blob/v7.2.0/dev/fluids/n-Hexane.json",
724
+ "source_version": "7.2.0",
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+ "source_revision": "98b3523d5daa98454618d381d2ae53f7471d216b",
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+ "raw_source": "outputs/expansion_batch03/t2_vacuum/buchi_speedextractore/sources/coolprop_n-Hexane.json",
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+ "sha256": "c7209a6720ad351ed7d71c3fbff92b6c3ee45eac4d969a3cab3ce8258e1d4477"
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+ }
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+ ],
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+ "temperature_range_k": [
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+ 303.15,
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+ 473.15
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+ ],
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+ "reference": "CoolProp7.2.0; ideal Raoult mixture by liquid mole fraction,nonideality/azeotropes not modeled; runtime uses ancillary,not external binary"
735
+ }
assets/reactions/buchi_speedextractore_extraction_library/templates.json ADDED
The diff for this file is too large to render. See raw diff
 
assets/reactions/buchi_speedextractore_extraction_library/说明.md ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # E-916萃取参考库
2
+
3
+ 54物质来自Dionex AN317 Table1真实ASE200/Soxtec相对回收比；4/2011公开原文，底层1994单实验室研究。原始56记录排除Acenaphthalene和bis(Chlorethoxy)methane两处名称歧义。保存原条件，数值大于1不裁剪，不冒充E-916绝对收率、分配系数或物料质量。CAS未独立核验为null。
4
+
5
+ 4种溶剂纯组分饱和蒸气压拟合来自固定CoolProp7.2.0原JSON，运行层使用140点EOS对数插值和理想Raoult近似；136个独立中点误差<0.2%，旧拟合误差标记冲突保留；密度是298.15K饱和液参考，不是全工况PVT。各分析物的固液分配、传质、溶解度和降解率仍须宿主显式提供。AN317的二氯甲烷原条件仅参考，不是当前四溶剂子集的运行配方。
6
+
7
+ 重建：`python outputs/expansion_batch03/t2_vacuum/buchi_speedextractore/prepare_templates.py`；构建时只读第17台固定CoolProp依赖，不修改其文件；本台运行层不依赖该二进制。
8
+
9
+ - Phenol：102.0% of Soxtec
10
+ - 2,6-Dinitrotoluene：90.3% of Soxtec
11
+ - bis(2-Chloroethyl)ether：101.9% of Soxtec
12
+ - 2-Chlorophenol：101.6% of Soxtec
13
+ - 3-Nitroaniline：92.9% of Soxtec
14
+ - 1,3-Dichlorobenzene：120.6% of Soxtec
15
+ - Acenaphthene：98.4% of Soxtec
16
+ - 1,4-Dichlorobenzene：119.2% of Soxtec
17
+ - 4-Nitrophenol：75.6% of Soxtec
18
+ - 1,2-Dichlorobenzene：112.5% of Soxtec
19
+ - 2,4-Dinitrotoluene：90.7% of Soxtec
20
+ - 2-Methylphenol：104.7% of Soxtec
21
+ - Dibenzofuran：98.8% of Soxtec
22
+ - bis(2-Chloroisopropyl)ether：100.2% of Soxtec
23
+ - 4-Chlorophenyl-phenylether：94.4% of Soxtec
24
+ - o-Toluidine：110.3% of Soxtec
25
+ - Fluorene：95.4% of Soxtec
26
+ - N-Nitroso-di-n-propylamine：98.1% of Soxtec
27
+ - 4-Nitroaniline：99.1% of Soxtec
28
+ - Hexachloroethane：118.6% of Soxtec
29
+ - N-Nitrosodiphenylamine：96.8% of Soxtec
30
+ - Nitrobenzene：100.2% of Soxtec
31
+ - 4- Bromophenyl-phenylether：95.8% of Soxtec
32
+ - Isophorone：101.7% of Soxtec
33
+ - Hexachlorobenzene：93.7% of Soxtec
34
+ - 2,4-Dimethylphenol：109.8% of Soxtec
35
+ - Pentachlorophenol：81.2% of Soxtec
36
+ - 2-Nitrophenol：96.3% of Soxtec
37
+ - Phenanthrene：100.6% of Soxtec
38
+ - Anthracene：101.2% of Soxtec
39
+ - 2,4-Dichlorophenol：98.6% of Soxtec
40
+ - Carbazole：99.1% of Soxtec
41
+ - 1, 2,4-Trichlorobenzene：104.2% of Soxtec
42
+ - Fluoranthene：102.7% of Soxtec
43
+ - Naphthalene：106.1% of Soxtec
44
+ - Pyrene：105.2% of Soxtec
45
+ - 4-Chloroaniline：108.1% of Soxtec
46
+ - 3,3'-Dichlorobenzidine：116.5% of Soxtec
47
+ - Hexachlorobutadiene：104.7% of Soxtec
48
+ - Benz[a]anthracene：101.5% of Soxtec
49
+ - 4-Chloro-3-methylphenol：99.7% of Soxtec
50
+ - Chrysene：102.9% of Soxtec
51
+ - 2-Methylnaphthalene：102.1% of Soxtec
52
+ - Benzo[b]fluoranthene：99.0% of Soxtec
53
+ - Hexachlorocyclopentadiene：75.8% of Soxtec
54
+ - Benzo[k]fluoranthene：103.1% of Soxtec
55
+ - 2,4,6-Trichlorophenol：95.9% of Soxtec
56
+ - Benzo[a]pyrene：99.9% of Soxtec
57
+ - 2,4,5-Trichlorophenol：94.1% of Soxtec
58
+ - Indeno[1,2,3-cd]pyrene：102.7% of Soxtec
59
+ - 2-Chloronaphthalene：96.2% of Soxtec
60
+ - Dibenz[a,h]anthracene：98.6% of Soxtec
61
+ - 2-Nitroaniline：92.6% of Soxtec
62
+ - Benzo[g,h,i]perylene：66.4% of Soxtec
assets/reactions/cem_libertyblue_peptide_library/LICENSE ADDED
@@ -0,0 +1,21 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ MIT License
2
+
3
+ Copyright (c) 2020 Learning Matter @ MIT
4
+
5
+ Permission is hereby granted, free of charge, to any person obtaining a copy
6
+ of this software and associated documentation files (the "Software"), to deal
7
+ in the Software without restriction, including without limitation the rights
8
+ to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
9
+ copies of the Software, and to permit persons to whom the Software is
10
+ furnished to do so, subject to the following conditions:
11
+
12
+ The above copyright notice and this permission notice shall be included in all
13
+ copies or substantial portions of the Software.
14
+
15
+ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
16
+ IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
17
+ FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
18
+ AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
19
+ LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
20
+ OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
21
+ SOFTWARE.
assets/reactions/cem_libertyblue_peptide_library/templates.json ADDED
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assets/reactions/cem_libertyblue_peptide_library/说明.md ADDED
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1
+ # Liberty Blue 2.0 肽合成参考库
2
+
3
+ asset_type_id: instrument.cem_libertyblue。80种独立观测前缀肽的真实AFPS归一化脱保护峰特征，不是CEM实测谱、产率或安全数据。保留每步序列、原CSV行号、仪器/温度/流量/泵冲程条件和原始SHA。
4
+
5
+ 来源：Mohapatra等 ACS Central Science 2020，doi:10.1021/acscentsci.0c00979；learningmatter-mit/peptimizer公开CSV。仓库MIT许可见LICENSE，文章归属保留。CSV实际12600行，不冒充全文35427步全集。
6
+
7
+ 重建：先运行 `python outputs/expansion_batch03/t5_automation/cem_libertyblue/fetch_sources.py`，再运行同目录 `prepare_evidence.py`。按serial排序选完整观测前缀，N→C序列反转自作者C→N pre-chain，去重后取80种。每条自由酸摩尔质量由RDKit派生，不是实测或树脂载肽质量。
8
+
9
+ |ID|N→C观测前缀|实测特征行数|
10
+ |---|---|---|
11
+ |afps_prefix_fcf5275ec9bb|PFLPVVYGLLKGRR|13|
12
+ |afps_prefix_e36724f896dd|FCWRAIDSTQGV|11|
13
+ |afps_prefix_ce75e9dee7d3|FKWRIDSTQGVCA|12|
14
+ |afps_prefix_2eb2c9d49820|GRPRESGKKRKRKRLKPFCPF|20|
15
+ |afps_prefix_9c3e0277c817|LLIILRRRIRKQAHAHSKFCPF|21|
16
+ |afps_prefix_c5e9781e370c|THRPPMWSPVWPC|12|
17
+ |afps_prefix_c8ad0de701c0|KRVKC|4|
18
+ |afps_prefix_1fe0041e6636|IWIAQELRCIGDCFNAYYARR|20|
19
+ |afps_prefix_a25056f076c0|GGGGGM|5|
20
+ |afps_prefix_0034573d8807|KQPRIKRKK|8|
21
+ |afps_prefix_47df569f291a|DLPKGG|5|
22
+ |afps_prefix_45451af3bed0|DCCEERWCC|8|
23
+ |afps_prefix_6018f2bd10dc|ICCAITDSCC|9|
24
+ |afps_prefix_1e95384ea1b1|ACCKNAPEFGCCT|12|
25
+ |afps_prefix_b92eb0999ed5|QGWCCKENIACCI|12|
26
+ |afps_prefix_abd7b26539f6|FDTCELYAQHISRNKKKK|17|
27
+ |afps_prefix_1ba6a744821e|FDELYQHCISRNK|12|
28
+ |afps_prefix_8af6308c994f|QGWCCKENIACC|11|
29
+ |afps_prefix_670447bc9fcd|ECEMLCEQEEKHCCRIRNENIQCAPRCLGIG|30|
30
+ |afps_prefix_149c49beb0b8|WDELYQHCISRNKPK|14|
31
+ |afps_prefix_5e49cc21af56|GGGGGGGGLLKGRR|13|
32
+ |afps_prefix_f57cd267b2be|GGGGGV|5|
33
+ |afps_prefix_705e0592172e|GGGGGSGGSGGSGGSGGSGGSGGS|23|
34
+ |afps_prefix_ca98aec3da3e|MSTGDCHIQHLRPFHGNIAWMRSGNMDG|27|
35
+ |afps_prefix_f32fd9d11c5c|MHHYCSKMKRRILMHYLFANTMAHRDLGTNG|30|
36
+ |afps_prefix_28d7d4438ff6|MRHYHLTCFQGFRIFRRTVDSLEMEISLG|28|
37
+ |afps_prefix_3f8e33c24c05|MHMHKTTSYRIRVLVGVDYRMSHTCLTSSSG|30|
38
+ |afps_prefix_42cf830af087|MRFFAHCLSIDSSYMWANFSVDRQTRG|26|
39
+ |afps_prefix_b777ceec4296|MNRIFHKRSTYQMVFGRCSDFTSTYHVLISYG|31|
40
+ |afps_prefix_f4981419c6a7|MVKLSGKERTTRNCFFSFLASRRTKKFNNLSG|31|
41
+ |afps_prefix_de9d0f5dec0a|MGHLHICMVWRVNTSGHILSVGHKSYSSHKTG|31|
42
+ |afps_prefix_c6b6153acfec|MSSGTHYGILNMVIRCHLVKNQTSQMVVLTTG|31|
43
+ |afps_prefix_2b2702109f9a|MNGHYPCYLITSVLVGATTSGVPVVVHLRVG|30|
44
+ |afps_prefix_3c4147986591|MQNSKHRPRRCLRLLPLLRGHLHRMFRERG|29|
45
+ |afps_prefix_5a0a864b0721|MRSTHQRVRRPRNLCSFKHKWLIKFLKTLTG|30|
46
+ |afps_prefix_f9fe1024d8bd|MRRTPSTRARGRVFLLPTLRFFITLCNLNG|29|
47
+ |afps_prefix_0d62e8d99732|MLFMRLTKKTMATKFCPFRRKRKHRERRALYG|31|
48
+ |afps_prefix_c6a84d6742dc|MTATSSSTSRGCRPSTAQVVQRLRGLLLVVG|30|
49
+ |afps_prefix_ecb6cd8c76f5|GCGGGGGGGGLLKGRR|15|
50
+ |afps_prefix_98cfc828d067|CAVGALEGPRNQDWLGVPRQL|20|
51
+ |afps_prefix_5ae28281cadb|RHYSK|4|
52
+ |afps_prefix_27fdcb6bcc22|FCPFGRPRESGKKRKRKRLKP|20|
53
+ |afps_prefix_851c6584d05d|WMVLPWLPGTLDGGSGCRG|18|
54
+ |afps_prefix_3c985f3c8ebc|AVGALEGPRNQDWLGVPRQL|19|
55
+ |afps_prefix_1d1bb1cf834e|DICLPRWGCLW|10|
56
+ |afps_prefix_49406b188fbc|GGGGGLFK|7|
57
+ |afps_prefix_a115a71506e3|KLFGLPSTGG|9|
58
+ |afps_prefix_b69a0c305341|TLYYQNT|6|
59
+ |afps_prefix_d8e0a3a7544b|IWICQELCRIGDEFNAYYARR|20|
60
+ |afps_prefix_39c35f04960d|ISINY|4|
61
+ |afps_prefix_92cff8d93740|FGCCT|4|
62
+ |afps_prefix_58ea764523fb|AKYRSEHQW|8|
63
+ |afps_prefix_31ad8eb7029c|GGGRSQSRSRYYRQRQRSRRRRRRS|24|
64
+ |afps_prefix_16fe09fdd41d|SLFYLCG|6|
65
+ |afps_prefix_20f1ae8eddaa|ALLPSTGG|7|
66
+ |afps_prefix_ff67843d91ce|LLPSTGG|6|
67
+ |afps_prefix_e85f545cf43d|CVPRQRTPRGQAC|12|
68
+ |afps_prefix_e45432cf94c1|AGYLLGKINLKASAALAKKSL|20|
69
+ |afps_prefix_d686ff7e36d2|AGYLLGKINLKACAALAKKCL|20|
70
+ |afps_prefix_495d02be72d7|LTFEHWWAQLCS|11|
71
+ |afps_prefix_d65dc8a9ffda|VDYTITVYA|8|
72
+ |afps_prefix_d8d4ab573fa5|WWAQLCS|6|
73
+ |afps_prefix_7b18948ad06d|VDYTITVYAVTG|11|
74
+ |afps_prefix_b070d247ebaa|GGGGGLRL|7|
75
+ |afps_prefix_20051854b464|ITVYA|4|
76
+ |afps_prefix_9b642f5d786c|PISINY|5|
77
+ |afps_prefix_7ad05fd8742a|DSPASSK|6|
78
+ |afps_prefix_54064ad601a8|ETFEHWWSQLCS|11|
79
+ |afps_prefix_d11f12c84b06|MSSGTAYGILNMVIRCHLVKNQTSQMVVLTTG|31|
80
+ |afps_prefix_17117109efbf|MAHYCSKMKRRILMHYLFANTMAHRDLGTNG|30|
81
+ |afps_prefix_ce322b44bbb1|MHHYCSKMKRAILMHYLFANTMAHRDLGTNG|30|
82
+ |afps_prefix_878fe9ebb1cf|MHHYCSKMKRRILMHYLFANTMAHADLGTNG|30|
83
+ |afps_prefix_fcad99c4c919|ITCEDLLDYYGP|11|
84
+ |afps_prefix_df68e944e2c6|DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA|41|
85
+ |afps_prefix_3e0fbda3e9f2|MHHYCSKMKARILMHYLFANTMAHRDLGTNG|30|
86
+ |afps_prefix_f535f4cc7ede|MRSTHQRVRRPANLCSFKHKWLIKFLKTLTG|30|
87
+ |afps_prefix_75fc15aafead|GRGDSPAS|7|
88
+ |afps_prefix_4483ef0875b5|MGHLAICMVWRVNTSGHILSVGHKSYSSHKTG|31|
89
+ |afps_prefix_60b4bd348e2f|MGALHICMVWRVNTSGHILSVGHKSYSSHKTG|31|
90
+ |afps_prefix_496fc6858768|MGHLHICMVWRVNTSGHILSVGAKSYSSHKTG|31|
assets/reactions/cytiva_ktaoligosynt_oligo_library/synthesis_reference.json ADDED
@@ -0,0 +1,18 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "catalog_id": "CHEM-023",
3
+ "sequence_5to3": "ACGTTGCAGACTCCTAATGGT",
4
+ "scale_mol": 0.012,
5
+ "reported_synthesis_yield_fraction": 0.72,
6
+ "reported_concentration_od_per_ml": 120.0,
7
+ "support": "Primer Support5G UnyLinker",
8
+ "loading_mol_kg": 0.353,
9
+ "column": "FineLINE70",
10
+ "bed_height_m": 0.08,
11
+ "bed_volume_m3": 0.000308,
12
+ "reported_full_length_mass_da": 6421.0,
13
+ "conditions_zh": "CY43669-17Apr24-PO原条件；合成产率与下游纯化回收/纯度分开；不标定运行层",
14
+ "evidence": "measured_manufacturer_reference",
15
+ "source": "https://cdn.cytivalifesciences.com/api/public/content/3OSfDs1RQY6dCtqcdIxEag-pdf?v=2c872c10",
16
+ "raw_source": "outputs/expansion_batch03/t5_automation/cytiva_ktaoligosynt/sources/cytiva_21mer_reference.pdf",
17
+ "sha256": "ce95c4864325983d1394d3e65ecff819e5ad0d907b617a0d75e84198ce06c2fa"
18
+ }
assets/reactions/cytiva_ktaoligosynt_oligo_library/templates.json ADDED
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assets/reactions/cytiva_ktaoligosynt_oligo_library/说明.md ADDED
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1
+ # ÄKTA oligosynt 关联寡核苷酸真实参考库
2
+
3
+ 80种物质：72条DNA×5温度的实测内标归一化分析HPLC保留时间，以及8条DNA/RNA实测260nm摩尔吸光系数。另有1条真实厂家21mer合成参考。三者都不自动校准合成运行层；不是80条合成在线曲线。
4
+
5
+ 72条：doi:10.1093/nar/gkm338，原作者TableA.1，EuropePMC补充档案，CC BY-NC2.0UK。8条：doi:10.1016/j.ab.2014.08.001 Table1，版权归作者/出版方，仅引用数值条件，未推断额外再分发授权。厂家21mer：CY43669-17Apr24-PO。
6
+
7
+ 单位：t_s=60*t_min；epsilon_SI=0.1*epsilon_(L/mol/cm)。原表保留时间归一化仍有时间量纲，不是任意无量纲指标。原始SHA、行号、序列、来源和条件逐条保留。
8
+
9
+ 重建：`python outputs/expansion_batch03/t5_automation/cytiva_ktaoligosynt/prepare_evidence.py`。
10
+
11
+ |ID|类型|序列5到3|记录数|
12
+ |---|---|---|---|
13
+ |dna_3a472ccfc495|measured_retention|TGTAGCTCCAAGATG|5|
14
+ |dna_89779273add5|measured_retention|TAGCTTTCCAAGATG|5|
15
+ |dna_38e38ef3d54c|measured_retention|GAGAGAGATCTCTCTC|5|
16
+ |dna_c3ecdedfe0d5|measured_retention|TGTAGCTCCAAGATGCC|5|
17
+ |dna_86292d95915b|measured_retention|TAGCTTTCCAAGATGCA|5|
18
+ |dna_2e4d0a61a93e|measured_retention|GCTCAGTGTAGCCCACGTT|5|
19
+ |dna_b2f92e78e138|measured_retention|TGTAACTTTCCAGGATGCC|5|
20
+ |dna_ef02bbc71a2d|measured_retention|ACTCAGTGTAGCCCACGATGC|5|
21
+ |dna_73597f498304|measured_retention|ATGCTTCAGTGTAGCCCAGTA|5|
22
+ |dna_63643a00e718|measured_retention|GAGAGAGAGAGATCTCTCTCTCTC|5|
23
+ |dna_71954adf6730|measured_retention|GTGTGTGTGTGTACACACACACAC|5|
24
+ |dna_199d73beaa88|measured_retention|GTGCTCAGAGTAGCCCAGGATGCC|5|
25
+ |dna_78a30fc60804|measured_retention|GTGCTCAGTGTAGGGCAGGATGCC|5|
26
+ |dna_3099c23346d7|measured_retention|GTGCTCAGTGTAGCGGAGGATGCC|5|
27
+ |dna_c651ee04add8|measured_retention|GTGCTCAAAGTAGCCCAGGATGCC|5|
28
+ |dna_a54423194d22|measured_retention|GTGCTCAGTGTAGCCCAGCATGCC|5|
29
+ |dna_86d067788fb3|measured_retention|GTGCTCAGTGTAGCCCAGACAGCC|5|
30
+ |dna_6aaaf2aee3b0|measured_retention|GTGCTCAGTGTAGCCCAGGATGCC|5|
31
+ |dna_82d623dd4e20|measured_retention|GTGCTCAGTGTAGCCCAGACTGCC|5|
32
+ |dna_1120ada2fd00|measured_retention|GTGCTCAGTGTAGCCCACGATGCC|5|
33
+ |dna_f785bef5a54f|measured_retention|GTGCTCAGTGTAGCCCAGAATGCC|5|
34
+ |dna_d34484ecb6fa|measured_retention|GTGCTCAGTGTAGCCCAGGACAAC|5|
35
+ |dna_a02beb7ee0ef|measured_retention|CTGCTCAGTGTAGCCCAGGATGCC|5|
36
+ |dna_fecd5be86610|measured_retention|GTGCTCAGTGTAGCCCAGGATACC|5|
37
+ |dna_04c0e09d4012|measured_retention|GTGCTCAGTGTAGCCCAGGATGCG|5|
38
+ |dna_28edfea01540|measured_retention|GTGCTCAGTGTAGCCCAGACATCC|5|
39
+ |dna_8c38a3c6f2b0|measured_retention|GTGCTCAGTGTAGCCCAGGATCCC|5|
40
+ |dna_b5637ef19dd5|measured_retention|GTGCTCACTGTAGCCCAGGATGCC|5|
41
+ |dna_8701c61ecc07|measured_retention|GTGCTCAGTGTAGCCCAGGATGAC|5|
42
+ |dna_c5eb347ef143|measured_retention|GTGCTCAGTGTAGCCCAAGATGCC|5|
43
+ |dna_1630daf18dbb|measured_retention|ATGCTCAGTGTAGCCCAGGATGCC|5|
44
+ |dna_d522d18c5331|measured_retention|GTCCTCAGTGTAGCCCAGGATGCC|5|
45
+ |dna_7462a35ea324|measured_retention|GTGCTCAATGTAGCCCAGGATGCC|5|
46
+ |dna_0c3543841c10|measured_retention|GTGCTCAGTGTAACCCAGGATGCC|5|
47
+ |dna_c64a0da036a6|measured_retention|GTGCTCAGTATAGCCCAGGATGCC|5|
48
+ |dna_98e6d9d94618|measured_retention|GTGCTCAGTGTAGCCCAGGATGGG|5|
49
+ |dna_973f38613058|measured_retention|GTGCTCAGTGTAGCCCAGGATAAC|5|
50
+ |dna_574e53e7eb90|measured_retention|GTGCTCAGTGTAGCCCGTGATGCC|5|
51
+ |dna_f78105939f49|measured_retention|GTGCTCAGTGTAGCCCAGGATGCA|5|
52
+ |dna_7aaec983090f|measured_retention|GTGCTCAGTGTAGCCCAGGATGCT|5|
53
+ |dna_4cd148b47336|measured_retention|GTGCTCAGTGTAGCCCAGGATGAA|5|
54
+ |dna_fff30d280c17|measured_retention|GTGCTCAGTGTAGCCCATGATGCC|5|
55
+ |dna_012a8efb94e4|measured_retention|GTGCTCAGTGTACCCCAGGATGCC|5|
56
+ |dna_8a7a4337c847|measured_retention|GTGCTCAGTGTAGCCCAGGATGAT|5|
57
+ |dna_3afc29e0f090|measured_retention|GTACTCAGTGTAGCCCAGGATGCC|5|
58
+ |dna_ee0f269fafb1|measured_retention|GTGCTCAGTCTAGCCCAGGATGCC|5|
59
+ |dna_37c3b3490e8e|measured_retention|GTGCTCAGTGTAGCCCAGACATAC|5|
60
+ |dna_0af84587d3df|measured_retention|GTGCTCAGTGTAGCCCAGGATGTT|5|
61
+ |dna_c496a4f1db6c|measured_retention|GTGCTCAGTGTAGCCCAGGATTAA|5|
62
+ |dna_348518229d61|measured_retention|GTGCTCAGTGTAGCCCAGGATTTT|5|
63
+ |dna_26571657b602|measured_retention|GTGCTCAGTGTAGCTCCAGGATGCC|5|
64
+ |dna_6170953504bb|measured_retention|GTGCTTCAGTGTAGCCCAGGATGCC|5|
65
+ |dna_a46e73ac4ad8|measured_retention|GTGCTCAGTGTAGCTTCCAGGATGCC|5|
66
+ |dna_1a42a7d5f6c6|measured_retention|GTGCTTTCAGTGTAGCCCAGGATGCC|5|
67
+ |dna_fd0ca5e1de5c|measured_retention|GTGCTCAGTGTAGCTTTCCAGGATGCC|5|
68
+ |dna_add69d98d0d7|measured_retention|GTGCTTTTCAGTGTAGCCCAGGATGCC|5|
69
+ |dna_0bd218f91b07|measured_retention|GTGCTCAGTGTAGCTTTTCCAGGATGCC|5|
70
+ |dna_ceb8b8cbc6dd|measured_retention|GTGCTCAGTGTAGCCCAGTTTTGATGCC|5|
71
+ |dna_36ecccfe8946|measured_retention|GTGCTTTTTCAGTGTAGCCCAGGATGCC|5|
72
+ |dna_fff5e6b33498|measured_retention|GTGCTCAGTGTAGCCCAGTTTTTGATGCC|5|
73
+ |dna_aeb2ef37dc9c|measured_retention|GTGCTCAGTGTAGCTTTTTCCAGGATGCC|5|
74
+ |dna_c44287644627|measured_retention|GTGCTTTTTTCAGTGTAGCCCAGGATGCC|5|
75
+ |dna_1925e977c7ab|measured_retention|GTGCTCAGTGTAGCCCAGTTTTTTGATGCC|5|
76
+ |dna_eb51a29e49b9|measured_retention|GTGCTCAGTGTAGCTTTTTTCCAGGATGCC|5|
77
+ |dna_4db69edf4fc8|measured_retention|GTGCTTTTTTTCAGTGTAGCCCAGGATGCC|5|
78
+ |dna_1f29afe743de|measured_retention|GAGAGAGAGAGAGAGATCTCTCTCTCTCTCTC|5|
79
+ |dna_5f74a874611f|measured_retention|GTGCTCAGTATAGCCCAGTTTTTTGATGCCATA|5|
80
+ |dna_a6b63f13bdff|measured_retention|CTCAGTGTAACCCAGTTTTTTGATGCCGTAGATCAT|5|
81
+ |dna_d44f0561aaec|measured_retention|GTGCTCAGTGTAACCCAGTTTTTTGATGCCGTAGATCAT|5|
82
+ |dna_6d526c21bfe9|measured_retention|GTGCTCAGTGTAACCCAGTTTTTTGATGCCGTAGATCATAAA|5|
83
+ |dna_2e56d8512a21|measured_retention|GTGCTCAGTGTAACCCAGTTTTTTGATGCCGTAGATCATAAATTT|5|
84
+ |dna_c69399870231|measured_retention|GTGCTCAGTGTAACCCAGTTTTTTGATGCCGTAGATCATAAATTTAGA|5|
85
+ |pde_r11a|measured_extinction|GACGUGCGAAG|1|
86
+ |pde_r11b|measured_extinction|CUUCGCACGUC|1|
87
+ |pde_d11a|measured_extinction|GACGTGCGAAG|1|
88
+ |pde_d11b|measured_extinction|CTTCGCACGTC|1|
89
+ |pde_r7a|measured_extinction|CGUGCGA|1|
90
+ |pde_r7b|measured_extinction|UCGCACG|1|
91
+ |pde_d7a|measured_extinction|CGTGCGA|1|
92
+ |pde_d7b|measured_extinction|TCGCACG|1|
assets/reactions/gilson_cpc250_partition_library/templates.json ADDED
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
338
+ },
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+ {
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+ "substance_id": "cas_96-48-0",
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+ "name": "4-Butyrolactone",
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+ "source": "OPERA experimental LogP_QR.sdf; HANSCH,C ET AL. (1995)",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "conditions": {
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+ "1-octanol",
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+ "water"
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+ ],
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+ },
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "substance_id": "cas_98-00-0",
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+ "name": "Furfuryl alcohol",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "conditions": {
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+ "water"
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+ },
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "substance_id": "cas_103-79-7",
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+ "name": "2-Propanone, 1-phenyl-",
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+ },
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "substance_id": "cas_105-13-5",
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+ "name": "(4-Methoxyphenyl)methanol",
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+ "conditions": {
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "limitations": [
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "substance_id": "cas_105-58-8",
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+ "name": "Diethyl carbonate",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "conditions": {
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "Not calibrated CPC250 retention or peak shape",
521
+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "substance_id": "cas_106-62-7",
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+ "name": "1-propanol, 2-(2-hydroxypropoxy)-",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "limitations": [
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "substance_id": "cas_106-65-0",
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+ "name": "Dimethyl succinate",
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+ "dsstox_substance_id": "DTXSID5025152",
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+ "conditions": {
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+ "1-octanol",
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+ "water"
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+ ],
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "substance_id": "cas_106-87-6",
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+ "name": "4-Vinyl-1-cyclohexene dioxide",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "conditions": {
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "substance_id": "cas_107-18-6",
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+ "name": "Allyl alcohol",
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+ "conditions": {
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+ "ph": null,
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "limitations": [
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "substance_id": "cas_107-19-7",
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+ "name": "Propargyl alcohol",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "conditions": {
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "limitations": [
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "substance_id": "cas_108-05-4",
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+ "name": "Vinyl acetate",
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+ "dsstox_substance_id": "DTXSID3021431",
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+ "source": "OPERA experimental LogP_QR.sdf; HANSCH,C ET AL. (1995)",
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+ "conditions": {
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+ "phase_pair": [
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+ "1-octanol",
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+ "ph": null,
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+ "source_conditions_unresolved": true
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+ "measured_cpc250_peak_width_s": null
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+ "archive_sha256": "9dc5d6387201df0f66e9472b034aeaa09ef7a47f705b9b5f50d7c9af8a1aadc3",
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "limitations": [
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "substance_id": "cas_108-32-7",
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+ "name": "Propylene carbonate",
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+ "cas": "108-32-7",
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+ "smiles": "CC1COC(=O)O1",
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+ "source": "OPERA experimental LogP_QR.sdf; HANSCH,C ET AL. (1995)",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "conditions": {
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+ "phase_pair": [
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+ "1-octanol",
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+ "log10_kow": -0.41,
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+ },
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "limitations": [
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "substance_id": "cas_108-59-8",
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+ "name": "Dimethyl malonate",
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+ "cas": "108-59-8",
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+ "smiles": "COC(=O)CC(=O)OC",
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+ "dsstox_substance_id": "DTXSID4029145",
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+ "source": "OPERA experimental LogP_QR.sdf; HANSCH,C ET AL. (1995)",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "conditions": {
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+ ],
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+ },
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+ ]
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+ "name": "2-Butene-1,4-diol",
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+ {
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+ "name": "Ethylene glycol dimethyl ether",
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+ "name": "2-Ethoxyethanol",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ "name": "2-(2-Ethoxyethoxy)ethanol",
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "name": "Bis(2-methoxyethyl) ether",
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "limitations": [
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "substance_id": "cas_112-34-5",
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+ "name": "2-(2-Butoxyethoxy)ethanol",
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "limitations": [
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "substance_id": "cas_112-36-7",
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+ "name": "Diethylene glycol diethyl ether",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "conditions": {
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+ "phase_pair": [
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "name": "2-Methyl-3-butyn-2-ol",
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+ "conditions": {
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+ "phase_pair": [
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ "limitations": [
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
1487
+ "substance_id": "cas_118-71-8",
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+ "name": "Maltol",
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+ "source": "OPERA experimental LogP_QR.sdf; SANGSTER (1993)",
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+ "conditions": {
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "limitations": [
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
1524
+ "substance_id": "cas_120-92-3",
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+ "name": "Cyclopentanone",
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+ "source": "OPERA experimental LogP_QR.sdf; DAYLIGHT (2003)",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "limitations": [
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "substance_id": "cas_122-51-0",
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+ "name": "Ethyl orthoformate",
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+ "source": "OPERA experimental LogP_QR.sdf; HANSCH,C ET AL. (1995)",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "conditions": {
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+ "phase_pair": [
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+ "1-octanol",
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "limitations": [
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "substance_id": "cas_122-79-2",
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+ "name": "Phenyl acetate",
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+ "cas": "122-79-2",
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+ "smiles": "CC(=O)Oc1ccccc1",
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+ "source": "OPERA experimental LogP_QR.sdf; HANSCH,C ET AL. (1995)",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "conditions": {
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+ "phase_pair": [
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+ ],
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+ "temperature_k": null,
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+ "log10_kow": 1.49,
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+ "kow_evidence": "derived_10_power_measured_logP",
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "limitations": [
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+ "Not calibrated CPC250 retention or peak shape",
1631
+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
1633
+ },
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+ {
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+ "substance_id": "cas_123-63-7",
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+ "name": "Paraldehyde",
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+ "cas": "123-63-7",
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+ "smiles": "CC1OC(C)OC(C)O1",
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+ "dsstox_substance_id": "DTXSID9023419",
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+ "source": "OPERA experimental LogP_QR.sdf; HANSCH,C ET AL. (1995)",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "conditions": {
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+ "phase_pair": [
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+ "temperature_k": null,
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+ "ph": null,
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+ "source_conditions_unresolved": true
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+ "values": {
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "limitations": [
1667
+ "Not calibrated CPC250 retention or peak shape",
1668
+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
1671
+ {
1672
+ "substance_id": "cas_123-91-1",
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+ "name": "1,4-Dioxane",
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+ "cas": "123-91-1",
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+ "smiles": "C1COCCO1",
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+ "source": "OPERA experimental LogP_QR.sdf; HANSCH,C ET AL. (1995)",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "conditions": {
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+ "phase_pair": [
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+ "1-octanol",
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+ "ph": null,
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+ },
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+ "values": {
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+ "kow": 0.5370317963702527,
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "limitations": [
1704
+ "Not calibrated CPC250 retention or peak shape",
1705
+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
1706
+ ]
1707
+ },
1708
+ {
1709
+ "substance_id": "cas_137-18-8",
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+ "name": "2,5-Cyclohexadiene-1,4-dione, 2,5-dimethyl-",
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+ "cas": "137-18-8",
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+ "smiles": "CC1=CC(=O)C(C)=CC1=O",
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+ "dsstox_substance_id": "DTXSID0059669",
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+ "source": "OPERA experimental LogP_QR.sdf; HANSCH,C ET AL. (1995)",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "conditions": {
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+ "phase_pair": [
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+ "1-octanol",
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+ "water"
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+ "values": {
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+ "kow_evidence": "derived_10_power_measured_logP",
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "limitations": [
1741
+ "Not calibrated CPC250 retention or peak shape",
1742
+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
1743
+ ]
1744
+ },
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+ {
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+ "substance_id": "cas_137-32-6",
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+ "name": "2-Methyl-1-butanol",
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+ "cas": "137-32-6",
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+ "smiles": "CCC(C)CO",
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+ "dsstox_substance_id": "DTXSID5027069",
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+ "source": "OPERA experimental LogP_QR.sdf; VALVANI,SC ET AL. (1981)",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "conditions": {
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+ "phase_pair": [
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+ "1-octanol",
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+ "water"
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+ ],
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+ "temperature_k": null,
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "limitations": [
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+ "Not calibrated CPC250 retention or peak shape",
1779
+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "substance_id": "cas_141-97-9",
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+ "name": "Ethyl acetoacetate",
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+ "dsstox_substance_id": "DTXSID2027092",
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+ "phase_pair": [
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+ "1-octanol",
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+ "water"
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "limitations": [
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
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+ },
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+ {
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+ "substance_id": "cas_144-19-4",
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+ "name": "2,2,4-Trimethyl-1,3-pentanediol",
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+ "cas": "144-19-4",
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+ "smiles": "CC(C)C(O)C(C)(C)CO",
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+ "dsstox_substance_id": "DTXSID8027113",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "conditions": {
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+ "phase_pair": [
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+ "1-octanol",
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+ "water"
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "limitations": [
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+ "Not calibrated CPC250 retention or peak shape",
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+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
1855
+ },
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+ {
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+ "substance_id": "cas_149-73-5",
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+ "name": "Trimethoxymethane",
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+ "cas": "149-73-5",
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+ "smiles": "COC(OC)OC",
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+ "source": "OPERA experimental LogP_QR.sdf; HANSCH,C ET AL. (1995)",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "conditions": {
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+ "phase_pair": [
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+ "1-octanol",
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+ "water"
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+ ],
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+ "ph": null,
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
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+ "limitations": [
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+ "Not calibrated CPC250 retention or peak shape",
1890
+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
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+ ]
1892
+ },
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+ {
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+ "substance_id": "cas_294-93-9",
1895
+ "name": "1,4,7,10-Tetraoxacyclododecane",
1896
+ "cas": "294-93-9",
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+ "smiles": "C1COCCOCCOCCO1",
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+ "dsstox_substance_id": "DTXSID6059780",
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+ "source": "OPERA experimental LogP_QR.sdf; HANSCH,C ET AL. (1995)",
1900
+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "conditions": {
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+ "phase_pair": [
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+ "1-octanol",
1904
+ "water"
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+ "ph": null,
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+ "source_conditions_unresolved": true
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+ },
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+ "values": {
1911
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+ "kow": 0.9120108393559098,
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
1925
+ "limitations": [
1926
+ "Not calibrated CPC250 retention or peak shape",
1927
+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
1928
+ ]
1929
+ },
1930
+ {
1931
+ "substance_id": "cas_462-95-3",
1932
+ "name": "Diethoxymethane",
1933
+ "cas": "462-95-3",
1934
+ "smiles": "CCOCOCC",
1935
+ "dsstox_substance_id": "DTXSID6052112",
1936
+ "source": "OPERA experimental LogP_QR.sdf; HANSCH,C ET AL. (1995)",
1937
+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
1938
+ "conditions": {
1939
+ "phase_pair": [
1940
+ "1-octanol",
1941
+ "water"
1942
+ ],
1943
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1944
+ "ph": null,
1945
+ "source_conditions_unresolved": true
1946
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1947
+ "values": {
1948
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1949
+ "kow": 6.918309709189364,
1950
+ "kow_evidence": "derived_10_power_measured_logP",
1951
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1954
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+ "Kow_Reference": "HANSCH,C ET AL. (1995)",
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+ "archive_sha256": "9dc5d6387201df0f66e9472b034aeaa09ef7a47f705b9b5f50d7c9af8a1aadc3",
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
1961
+ },
1962
+ "limitations": [
1963
+ "Not calibrated CPC250 retention or peak shape",
1964
+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
1965
+ ]
1966
+ },
1967
+ {
1968
+ "substance_id": "cas_483-54-5",
1969
+ "name": "2,3-DIMETHOXY-5,6-DIMETHYL-P-BENZOQUINONE",
1970
+ "cas": "483-54-5",
1971
+ "smiles": "COC1=C(OC)C(=O)C(C)=C(C)C1=O",
1972
+ "dsstox_substance_id": "DTXSID50486259",
1973
+ "source": "OPERA experimental LogP_QR.sdf; HANSCH,C ET AL. (1995)",
1974
+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
1975
+ "conditions": {
1976
+ "phase_pair": [
1977
+ "1-octanol",
1978
+ "water"
1979
+ ],
1980
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1981
+ "ph": null,
1982
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1983
+ },
1984
+ "values": {
1985
+ "log10_kow": 1.26,
1986
+ "kow": 18.197008586099834,
1987
+ "kow_evidence": "derived_10_power_measured_logP",
1988
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1989
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1990
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1991
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1993
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+ "Kow_Reference": "HANSCH,C ET AL. (1995)",
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+ "archive_sha256": "9dc5d6387201df0f66e9472b034aeaa09ef7a47f705b9b5f50d7c9af8a1aadc3",
1997
+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
1998
+ },
1999
+ "limitations": [
2000
+ "Not calibrated CPC250 retention or peak shape",
2001
+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
2002
+ ]
2003
+ },
2004
+ {
2005
+ "substance_id": "cas_483-55-6",
2006
+ "name": "2-ME-3-OH-1,4-NAPHTHOQUINONE",
2007
+ "cas": "483-55-6",
2008
+ "smiles": "CC1C(=O)C(=O)c2ccccc2C1=O",
2009
+ "dsstox_substance_id": "DTXSID80876664",
2010
+ "source": "OPERA experimental LogP_QR.sdf; HANSCH,C ET AL. (1995)",
2011
+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
2012
+ "conditions": {
2013
+ "phase_pair": [
2014
+ "1-octanol",
2015
+ "water"
2016
+ ],
2017
+ "temperature_k": null,
2018
+ "ph": null,
2019
+ "source_conditions_unresolved": true
2020
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2021
+ "values": {
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+ "kow_evidence": "derived_10_power_measured_logP",
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+ "archive_sha256": "9dc5d6387201df0f66e9472b034aeaa09ef7a47f705b9b5f50d7c9af8a1aadc3",
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
2035
+ },
2036
+ "limitations": [
2037
+ "Not calibrated CPC250 retention or peak shape",
2038
+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
2039
+ ]
2040
+ },
2041
+ {
2042
+ "substance_id": "cas_485-47-2",
2043
+ "name": "Ninhydrin",
2044
+ "cas": "485-47-2",
2045
+ "smiles": "O=C1c2ccccc2C(=O)C1(O)O",
2046
+ "dsstox_substance_id": "DTXSID7025716",
2047
+ "source": "OPERA experimental LogP_QR.sdf; POMONA (1987)",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "conditions": {
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+ "phase_pair": [
2051
+ "1-octanol",
2052
+ "water"
2053
+ ],
2054
+ "temperature_k": null,
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+ "ph": null,
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+ "values": {
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+ "log10_kow": 0.67,
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+ "kow_evidence": "derived_10_power_measured_logP",
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+ "Kow_Reference": "POMONA (1987)",
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+ "archive_sha256": "9dc5d6387201df0f66e9472b034aeaa09ef7a47f705b9b5f50d7c9af8a1aadc3",
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
2072
+ },
2073
+ "limitations": [
2074
+ "Not calibrated CPC250 retention or peak shape",
2075
+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
2076
+ ]
2077
+ },
2078
+ {
2079
+ "substance_id": "cas_491-38-3",
2080
+ "name": "4-Chromone",
2081
+ "cas": "491-38-3",
2082
+ "smiles": "O=c1ccoc2ccccc12",
2083
+ "dsstox_substance_id": "DTXSID40197680",
2084
+ "source": "OPERA experimental LogP_QR.sdf; HANSCH,C ET AL. (1995)",
2085
+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
2086
+ "conditions": {
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+ "phase_pair": [
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+ "1-octanol",
2089
+ "water"
2090
+ ],
2091
+ "temperature_k": null,
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+ "source_conditions_unresolved": true
2094
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2095
+ "values": {
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+ "log10_kow": 1.38,
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+ "kow_evidence": "derived_10_power_measured_logP",
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+ "measured_cpc250_peak_width_s": null
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+ "ChemID": 102020,
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+ "archive_sha256": "9dc5d6387201df0f66e9472b034aeaa09ef7a47f705b9b5f50d7c9af8a1aadc3",
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+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
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+ },
2110
+ "limitations": [
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+ "Not calibrated CPC250 retention or peak shape",
2112
+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
2113
+ ]
2114
+ },
2115
+ {
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+ "substance_id": "cas_492-94-4",
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+ "name": "Ethanedione,di-2-furanyl-",
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+ "cas": "492-94-4",
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+ "smiles": "O=C(C(=O)c1ccco1)c1ccco1",
2120
+ "dsstox_substance_id": "DTXSID3049413",
2121
+ "source": "OPERA experimental LogP_QR.sdf; HANSCH,C ET AL. (1995)",
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+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
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+ "conditions": {
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+ "phase_pair": [
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+ "1-octanol",
2126
+ "water"
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+ ],
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+ "temperature_k": null,
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+ "ph": null,
2130
+ "source_conditions_unresolved": true
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+ "values": {
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+ "log10_kow": 1.24,
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+ "kow": 17.378008287493753,
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+ "kow_evidence": "derived_10_power_measured_logP",
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+ "measured_cpc250_retention_time_s": null,
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+ "ChemID": 102025,
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+ "Kow_Reference": "HANSCH,C ET AL. (1995)",
2143
+ "MPID": 6636,
2144
+ "archive_sha256": "9dc5d6387201df0f66e9472b034aeaa09ef7a47f705b9b5f50d7c9af8a1aadc3",
2145
+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
2146
+ },
2147
+ "limitations": [
2148
+ "Not calibrated CPC250 retention or peak shape",
2149
+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
2150
+ ]
2151
+ },
2152
+ {
2153
+ "substance_id": "cas_495-76-1",
2154
+ "name": "1,3-Benzodioxole-5-methanol",
2155
+ "cas": "495-76-1",
2156
+ "smiles": "OCc1ccc2c(c1)OCO2",
2157
+ "dsstox_substance_id": "DTXSID3060089",
2158
+ "source": "OPERA experimental LogP_QR.sdf; HANSCH,C ET AL. (1995)",
2159
+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
2160
+ "conditions": {
2161
+ "phase_pair": [
2162
+ "1-octanol",
2163
+ "water"
2164
+ ],
2165
+ "temperature_k": null,
2166
+ "ph": null,
2167
+ "source_conditions_unresolved": true
2168
+ },
2169
+ "values": {
2170
+ "log10_kow": 1.05,
2171
+ "kow": 11.220184543019636,
2172
+ "kow_evidence": "derived_10_power_measured_logP",
2173
+ "measured_cpc250_retention_time_s": null,
2174
+ "measured_cpc250_peak_width_s": null
2175
+ },
2176
+ "provenance": {
2177
+ "sdf_record_zero_based": 1948,
2178
+ "ChemID": 102033,
2179
+ "Kow_Reference": "HANSCH,C ET AL. (1995)",
2180
+ "MPID": 6644,
2181
+ "archive_sha256": "9dc5d6387201df0f66e9472b034aeaa09ef7a47f705b9b5f50d7c9af8a1aadc3",
2182
+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
2183
+ },
2184
+ "limitations": [
2185
+ "Not calibrated CPC250 retention or peak shape",
2186
+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
2187
+ ]
2188
+ },
2189
+ {
2190
+ "substance_id": "cas_496-63-9",
2191
+ "name": "4H-Pyran-4-one, 3-hydroxy-",
2192
+ "cas": "496-63-9",
2193
+ "smiles": "O=C1C=COCC1=O",
2194
+ "dsstox_substance_id": "DTXSID7060091",
2195
+ "source": "OPERA experimental LogP_QR.sdf; ELLIS,BL ET AL. (1996)",
2196
+ "evidence": "measured_compiled_literature_log10_octanol_water_partition",
2197
+ "conditions": {
2198
+ "phase_pair": [
2199
+ "1-octanol",
2200
+ "water"
2201
+ ],
2202
+ "temperature_k": null,
2203
+ "ph": null,
2204
+ "source_conditions_unresolved": true
2205
+ },
2206
+ "values": {
2207
+ "log10_kow": -0.92,
2208
+ "kow": 0.12022644346174129,
2209
+ "kow_evidence": "derived_10_power_measured_logP",
2210
+ "measured_cpc250_retention_time_s": null,
2211
+ "measured_cpc250_peak_width_s": null
2212
+ },
2213
+ "provenance": {
2214
+ "sdf_record_zero_based": 1953,
2215
+ "ChemID": 102038,
2216
+ "Kow_Reference": "ELLIS,BL ET AL. (1996)",
2217
+ "MPID": 6649,
2218
+ "archive_sha256": "9dc5d6387201df0f66e9472b034aeaa09ef7a47f705b9b5f50d7c9af8a1aadc3",
2219
+ "sdf_sha256": "de50a1eb020ae42f7f89f8cb7dd73987048e80f30ef32eeaf376451cb832e489"
2220
+ },
2221
+ "limitations": [
2222
+ "Not calibrated CPC250 retention or peak shape",
2223
+ "Unknown source pH/temperature; dilute neutral stable solute and equilibrated phases are host assumptions"
2224
+ ]
2225
+ }
2226
+ ]
2227
+ }
assets/reactions/gilson_cpc250_partition_library/说明.md ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # CPC250 参考分配系数库
2
+
3
+ 接入 `instrument.gilson_cpc250`，60 个独立 CAS 的 OPERA 实验 LogP_QR.sdf 记录。每条保留原文献、原始 SDF 行号、ChemID、DSSTox、SMILES 和文件 SHA256；不是 OPERA 预测值。
4
+
5
+ 来源：[作者数据](https://github.com/kmansouri/OPERA)、[OPERA 原论文](https://doi.org/10.1186/s13321-018-0263-1)。本地固定归档和来源下载记录在该资产 outputs/sources。运行时不联网。
6
+
7
+ `Kow=10**logP` 为由实验 logP 换算的辛醇/水浓度比。仅用于预平衡水／1-辛醇、稀溶液、稳定中性物质的条件教学模型。原记录温度和 pH 未独立恢复，均为 null。ASC 使用重水相固定、轻辛醇相流动，Ksm=1/Kow；DSC 则 Ksm=Kow。
8
+
9
+ 不包含 60 条实测 CPC250 色谱、实测保留率、峰展宽、溶解度或 UV 吸光系数。运行的 24 级模型、保留率函数、传质和液压参数均为显式工程假设；压力及总质量浓度曲线是派生输出，不是实测 DAD 信号。
10
+
11
+ 脚本 `verify_templates.py` 独立逐条对照原始 SDF，共 181 项检查。模板选取排除多 CAS、带电/多片段、非 CHO、所选酸/酚/醛结构以及超出所选 LogP 范围的记录；这不是化学稳定性、安全或实机适用性认证。
assets/reactions/hach_tl2300epa_turbidity_library/templates.json ADDED
The diff for this file is too large to render. See raw diff
 
assets/reactions/hach_tl2300epa_turbidity_library/说明.md ADDED
@@ -0,0 +1,9 @@
 
 
 
 
 
 
 
 
 
 
1
+ # Hach TL2300 EPA 浊度模板
2
+
3
+ 来自 Water Quality Portal 官方 EPA/USGS 查询的 New Jersey 2020 年浊度记录，只接纳明确 USEPA 180.1、NTU、Final/Actual、无删失限定的观测。原始CSV与请求保存在本台outputs中；每条保留组织、样品/结果ID、地点、日期、方法、单位和缺失条件。
4
+
5
+ 这是水样混合物库，不是50种纯物质的浊度性质库。模板回放不会把NTU变成悬浮物质量浓度，也不把红外FNU或NTRU直接换成NTU。StablCal四档是厂家名义标值，无批次实测证书；<0.1NTU只保留上限，不虚构0或0.05。
6
+
7
+ 来源与归属：EPA/USGS公开水质记录；具体供数组织保留在每条source中。数据事实用于研究仿真，不复制厂家说明书图文。重建：先运行本台 fetch_water_templates.py，再运行 build_library.py。
8
+
9
+ 共84条EPA180.1水样记录，其中79条可作定量回放；4个名义标准点，1个上限标准。50种已知化学组成物质要求未完成，明确partial。
assets/reactions/hepatochem_photoredoxbox_absorption_library/templates.json ADDED
The diff for this file is too large to render. See raw diff
 
assets/reactions/hepatochem_photoredoxbox_absorption_library/说明.md ADDED
@@ -0,0 +1,28 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # CHEM-017 光吸收模板库
2
+
3
+ 资产 instrument.hepatochem_photoredoxbox；72 种独立原作者编号，归一化实测曲线、作者摩尔吸光系数和溶剂来自 PhotochemCAD。绝对 SI 曲线按每条 formula 派生，不是仪器实测反应轨迹；量子产率、真实反应转化率和产率未知。
4
+
5
+ 来源 https://www.photochemcad.com/download ，Taniguchi/Lindsey 2018 DOI 10.1111/php.12860。原作者版权及 AS IS 声明保留；未确认再分发许可，不将数据自动套用代码许可。仅使用数据，未运行下载的 EXE。
6
+
7
+ 运行时使用宿主显式给出的四源光功率、路径、容器透射、浓度和热参数，按原溶剂调用模板，无波长外推；负基线夹零另标派生。
8
+
9
+ 覆盖表（各条均有原溶剂、测量日期/仪器及独立CAS；未知温度/pH为null）：
10
+
11
+ | 类别 | 本次接入物质数 |
12
+ | --- | ---: |
13
+ | 醌 G | 23 |
14
+ | 香豆素 H | 14 |
15
+ | 吖啶及相关杂环 I | 21 |
16
+ | 呫吨染料 N | 14 |
17
+ | 合计 | 72 |
18
+
19
+ G08未匹配到ZIP曲线；N02三列文件暂未导入，两者未算入72种，也不声称公开数据不存在。
20
+
21
+ 重建命令（项目根，conda activate matterix）：
22
+
23
+ ```bash
24
+ python outputs/expansion_batch03/t5_automation/hepatochem_photoredoxbox/fetch_sources.py
25
+ python outputs/expansion_batch03/t5_automation/hepatochem_photoredoxbox/build_library.py
26
+ python outputs/expansion_batch03/t5_automation/hepatochem_photoredoxbox/refine_metadata.py
27
+ python outputs/expansion_batch03/t5_automation/hepatochem_photoredoxbox/verify_templates.py
28
+ ```
assets/reactions/ika_electrasyn2_redox_library/templates.json ADDED
The diff for this file is too large to render. See raw diff
 
assets/reactions/ika_electrasyn2_redox_library/说明.md ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # ElectraSyn 2.0 实验电位参考库
2
+
3
+ 供 `instrument.ika_electrasyn2` 使用。来源：Sarah Elhajj、Samer Gozem，JCTC 2024，DOI [10.1021/acs.jctc.4c00602.s002](https://doi.org/10.1021/acs.jctc.4c00602.s002)。作者支持数据许可为 **CC BY-NC 4.0**，保留署名并限非商业使用；不是项目通用宽松许可。
4
+
5
+ 345 个作者物质编号具有首次单电子实验还原电位，其中 265 个具有第二次电位。仅读取 Q1/Q2.xlsx 第 C 列；五张计算方法表的电位数值逐项一致后去重，不导入计算电位与回归拟合列。编号290在首表为prenyl、其余四表为undecyl名称，保存冲突并禁止运行，不把模糊身份当作已核验结构。mV 除以 1000 转为 V，原始单元格、数值与文件哈希保留。Q2 列标题误沿用首次还原标识，依据文件名及作者论文将其标为第二次还原并记录冲突。
6
+
7
+ 条件为 DMF、饱和甘汞参比电极 SCE；未取得的实验温度、电解质、扫描速率和工作电极记 null。CAS、SMILES 未核实则 null，身份保留作者名称与索引，可在同作者 SI 图中追溯。不得转换为未注明的 SHE 值或直接当作两电极槽压。
8
+
9
+ 运行模型只用非可滴定、非磺酸盐条目的首电子电位作理想形式电位代理；Nernst 温度、导电率、极化电阻、钝化和法拉第效率全部为显式宿主假设输入。输出是合成电流/电压/电量轨迹，不是实测 ElectraSyn 曲线；无分离产率、真实转换率或副产物预测。
10
+
11
+ 重建：在 matterix 环境运行 `python outputs/expansion_batch03/t5_automation/ika_electrasyn2/fetch_redox_data.py`，然后运行同目录 `build_library.py`。原始作者 ZIP、两张表、SI PDF、元数据与许可证说明存放在该仪器 outputs 目录。记录数量与跨表验证见 `output_template_validation.json`。
assets/reactions/mt_hx204_moisture_library/templates.json ADDED
@@ -0,0 +1,1256 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "schema_version": "1.0.0",
3
+ "asset_type_id": "instrument.mt_hx204",
4
+ "n_substances": 83,
5
+ "source_sha256": "1434e63a39b2a11583b26d168c4090b913fb14bb5dee45de92284192d3fe9bed",
6
+ "substances": {
7
+ "methanol": {
8
+ "substance_id": "methanol",
9
+ "value": 337.8,
10
+ "unit": "K",
11
+ "conditions": {
12
+ "pressure_pa": null,
13
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
14
+ },
15
+ "evidence": "measured_literature",
16
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C67561&Mask=4",
17
+ "accessed": "2026-09-15",
18
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
19
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
20
+ "evaporation_rate_evidence": "assumption"
21
+ },
22
+ "ethanol": {
23
+ "substance_id": "ethanol",
24
+ "value": 351.5,
25
+ "unit": "K",
26
+ "conditions": {
27
+ "pressure_pa": null,
28
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
29
+ },
30
+ "evidence": "measured_literature",
31
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C64175&Mask=4",
32
+ "accessed": "2026-09-15",
33
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
34
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
35
+ "evaporation_rate_evidence": "assumption"
36
+ },
37
+ "propan_1_ol": {
38
+ "substance_id": "propan_1_ol",
39
+ "value": 370.3,
40
+ "unit": "K",
41
+ "conditions": {
42
+ "pressure_pa": null,
43
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
44
+ },
45
+ "evidence": "measured_literature",
46
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C71238&Mask=4",
47
+ "accessed": "2026-09-15",
48
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
49
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
50
+ "evaporation_rate_evidence": "assumption"
51
+ },
52
+ "propan_2_ol": {
53
+ "substance_id": "propan_2_ol",
54
+ "value": 355.5,
55
+ "unit": "K",
56
+ "conditions": {
57
+ "pressure_pa": null,
58
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
59
+ },
60
+ "evidence": "measured_literature",
61
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C67630&Mask=4",
62
+ "accessed": "2026-09-15",
63
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
64
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
65
+ "evaporation_rate_evidence": "assumption"
66
+ },
67
+ "butan_1_ol": {
68
+ "substance_id": "butan_1_ol",
69
+ "value": 390.6,
70
+ "unit": "K",
71
+ "conditions": {
72
+ "pressure_pa": null,
73
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
74
+ },
75
+ "evidence": "measured_literature",
76
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C71363&Mask=4",
77
+ "accessed": "2026-09-15",
78
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
79
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
80
+ "evaporation_rate_evidence": "assumption"
81
+ },
82
+ "butan_2_ol": {
83
+ "substance_id": "butan_2_ol",
84
+ "value": 372.0,
85
+ "unit": "K",
86
+ "conditions": {
87
+ "pressure_pa": null,
88
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
89
+ },
90
+ "evidence": "measured_literature",
91
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C78922&Mask=4",
92
+ "accessed": "2026-09-15",
93
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
94
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
95
+ "evaporation_rate_evidence": "assumption"
96
+ },
97
+ "tert_butanol": {
98
+ "substance_id": "tert_butanol",
99
+ "value": 355.5,
100
+ "unit": "K",
101
+ "conditions": {
102
+ "pressure_pa": null,
103
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
104
+ },
105
+ "evidence": "measured_literature",
106
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C75650&Mask=4",
107
+ "accessed": "2026-09-15",
108
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
109
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
110
+ "evaporation_rate_evidence": "assumption"
111
+ },
112
+ "isobutanol": {
113
+ "substance_id": "isobutanol",
114
+ "value": 380.8,
115
+ "unit": "K",
116
+ "conditions": {
117
+ "pressure_pa": null,
118
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
119
+ },
120
+ "evidence": "measured_literature",
121
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C78831&Mask=4",
122
+ "accessed": "2026-09-15",
123
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
124
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
125
+ "evaporation_rate_evidence": "assumption"
126
+ },
127
+ "isoamyl_alcohol": {
128
+ "substance_id": "isoamyl_alcohol",
129
+ "value": 404.0,
130
+ "unit": "K",
131
+ "conditions": {
132
+ "pressure_pa": null,
133
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
134
+ },
135
+ "evidence": "measured_literature",
136
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C123513&Mask=4",
137
+ "accessed": "2026-09-15",
138
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
139
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
140
+ "evaporation_rate_evidence": "assumption"
141
+ },
142
+ "pentan_1_ol": {
143
+ "substance_id": "pentan_1_ol",
144
+ "value": 411.0,
145
+ "unit": "K",
146
+ "conditions": {
147
+ "pressure_pa": null,
148
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
149
+ },
150
+ "evidence": "measured_literature",
151
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C71410&Mask=4",
152
+ "accessed": "2026-09-15",
153
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
154
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
155
+ "evaporation_rate_evidence": "assumption"
156
+ },
157
+ "hexan_1_ol": {
158
+ "substance_id": "hexan_1_ol",
159
+ "value": 430.0,
160
+ "unit": "K",
161
+ "conditions": {
162
+ "pressure_pa": null,
163
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
164
+ },
165
+ "evidence": "measured_literature",
166
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C111273&Mask=4",
167
+ "accessed": "2026-09-15",
168
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
169
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
170
+ "evaporation_rate_evidence": "assumption"
171
+ },
172
+ "octan_1_ol": {
173
+ "substance_id": "octan_1_ol",
174
+ "value": 468.0,
175
+ "unit": "K",
176
+ "conditions": {
177
+ "pressure_pa": null,
178
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
179
+ },
180
+ "evidence": "measured_literature",
181
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C111875&Mask=4",
182
+ "accessed": "2026-09-15",
183
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
184
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
185
+ "evaporation_rate_evidence": "assumption"
186
+ },
187
+ "cyclohexanol": {
188
+ "substance_id": "cyclohexanol",
189
+ "value": 433.0,
190
+ "unit": "K",
191
+ "conditions": {
192
+ "pressure_pa": null,
193
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
194
+ },
195
+ "evidence": "measured_literature",
196
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C108930&Mask=4",
197
+ "accessed": "2026-09-15",
198
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
199
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
200
+ "evaporation_rate_evidence": "assumption"
201
+ },
202
+ "benzyl_alcohol": {
203
+ "substance_id": "benzyl_alcohol",
204
+ "value": 478.0,
205
+ "unit": "K",
206
+ "conditions": {
207
+ "pressure_pa": null,
208
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
209
+ },
210
+ "evidence": "measured_literature",
211
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C100516&Mask=4",
212
+ "accessed": "2026-09-15",
213
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
214
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
215
+ "evaporation_rate_evidence": "assumption"
216
+ },
217
+ "ethylene_glycol": {
218
+ "substance_id": "ethylene_glycol",
219
+ "value": 470.5,
220
+ "unit": "K",
221
+ "conditions": {
222
+ "pressure_pa": null,
223
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
224
+ },
225
+ "evidence": "measured_literature",
226
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C107211&Mask=4",
227
+ "accessed": "2026-09-15",
228
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
229
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
230
+ "evaporation_rate_evidence": "assumption"
231
+ },
232
+ "glycerol": {
233
+ "substance_id": "glycerol",
234
+ "value": 550.0,
235
+ "unit": "K",
236
+ "conditions": {
237
+ "pressure_pa": null,
238
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
239
+ },
240
+ "evidence": "measured_literature",
241
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C56815&Mask=4",
242
+ "accessed": "2026-09-15",
243
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
244
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
245
+ "evaporation_rate_evidence": "assumption"
246
+ },
247
+ "menthol": {
248
+ "substance_id": "menthol",
249
+ "value": 489.6,
250
+ "unit": "K",
251
+ "conditions": {
252
+ "pressure_pa": null,
253
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
254
+ },
255
+ "evidence": "measured_literature",
256
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C89781&Mask=4",
257
+ "accessed": "2026-09-15",
258
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
259
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
260
+ "evaporation_rate_evidence": "assumption"
261
+ },
262
+ "formic_acid": {
263
+ "substance_id": "formic_acid",
264
+ "value": 373.9,
265
+ "unit": "K",
266
+ "conditions": {
267
+ "pressure_pa": null,
268
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
269
+ },
270
+ "evidence": "measured_literature",
271
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C64186&Mask=4",
272
+ "accessed": "2026-09-15",
273
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
274
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
275
+ "evaporation_rate_evidence": "assumption"
276
+ },
277
+ "acetic_acid": {
278
+ "substance_id": "acetic_acid",
279
+ "value": 391.2,
280
+ "unit": "K",
281
+ "conditions": {
282
+ "pressure_pa": null,
283
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
284
+ },
285
+ "evidence": "measured_literature",
286
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C64197&Mask=4",
287
+ "accessed": "2026-09-15",
288
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
289
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
290
+ "evaporation_rate_evidence": "assumption"
291
+ },
292
+ "propanoic_acid": {
293
+ "substance_id": "propanoic_acid",
294
+ "value": 414.0,
295
+ "unit": "K",
296
+ "conditions": {
297
+ "pressure_pa": null,
298
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
299
+ },
300
+ "evidence": "measured_literature",
301
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C79094&Mask=4",
302
+ "accessed": "2026-09-15",
303
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
304
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
305
+ "evaporation_rate_evidence": "assumption"
306
+ },
307
+ "butanoic_acid": {
308
+ "substance_id": "butanoic_acid",
309
+ "value": 436.0,
310
+ "unit": "K",
311
+ "conditions": {
312
+ "pressure_pa": null,
313
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
314
+ },
315
+ "evidence": "measured_literature",
316
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C107926&Mask=4",
317
+ "accessed": "2026-09-15",
318
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
319
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
320
+ "evaporation_rate_evidence": "assumption"
321
+ },
322
+ "hexanoic_acid": {
323
+ "substance_id": "hexanoic_acid",
324
+ "value": 477.0,
325
+ "unit": "K",
326
+ "conditions": {
327
+ "pressure_pa": null,
328
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
329
+ },
330
+ "evidence": "measured_literature",
331
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C142621&Mask=4",
332
+ "accessed": "2026-09-15",
333
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
334
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
335
+ "evaporation_rate_evidence": "assumption"
336
+ },
337
+ "benzoic_acid": {
338
+ "substance_id": "benzoic_acid",
339
+ "value": 522.2,
340
+ "unit": "K",
341
+ "conditions": {
342
+ "pressure_pa": null,
343
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
344
+ },
345
+ "evidence": "measured_literature",
346
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C65850&Mask=4",
347
+ "accessed": "2026-09-15",
348
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
349
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
350
+ "evaporation_rate_evidence": "assumption"
351
+ },
352
+ "acetic_anhydride": {
353
+ "substance_id": "acetic_anhydride",
354
+ "value": 412.0,
355
+ "unit": "K",
356
+ "conditions": {
357
+ "pressure_pa": null,
358
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
359
+ },
360
+ "evidence": "measured_literature",
361
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C108247&Mask=4",
362
+ "accessed": "2026-09-15",
363
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
364
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
365
+ "evaporation_rate_evidence": "assumption"
366
+ },
367
+ "methyl_formate": {
368
+ "substance_id": "methyl_formate",
369
+ "value": 305.0,
370
+ "unit": "K",
371
+ "conditions": {
372
+ "pressure_pa": null,
373
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
374
+ },
375
+ "evidence": "measured_literature",
376
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C107313&Mask=4",
377
+ "accessed": "2026-09-15",
378
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
379
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
380
+ "evaporation_rate_evidence": "assumption"
381
+ },
382
+ "ethyl_formate": {
383
+ "substance_id": "ethyl_formate",
384
+ "value": 327.0,
385
+ "unit": "K",
386
+ "conditions": {
387
+ "pressure_pa": null,
388
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
389
+ },
390
+ "evidence": "measured_literature",
391
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C109944&Mask=4",
392
+ "accessed": "2026-09-15",
393
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
394
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
395
+ "evaporation_rate_evidence": "assumption"
396
+ },
397
+ "methyl_acetate": {
398
+ "substance_id": "methyl_acetate",
399
+ "value": 330.0,
400
+ "unit": "K",
401
+ "conditions": {
402
+ "pressure_pa": null,
403
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
404
+ },
405
+ "evidence": "measured_literature",
406
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C79209&Mask=4",
407
+ "accessed": "2026-09-15",
408
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
409
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
410
+ "evaporation_rate_evidence": "assumption"
411
+ },
412
+ "ethyl_acetate": {
413
+ "substance_id": "ethyl_acetate",
414
+ "value": 350.2,
415
+ "unit": "K",
416
+ "conditions": {
417
+ "pressure_pa": null,
418
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
419
+ },
420
+ "evidence": "measured_literature",
421
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C141786&Mask=4",
422
+ "accessed": "2026-09-15",
423
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
424
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
425
+ "evaporation_rate_evidence": "assumption"
426
+ },
427
+ "propyl_acetate": {
428
+ "substance_id": "propyl_acetate",
429
+ "value": 374.7,
430
+ "unit": "K",
431
+ "conditions": {
432
+ "pressure_pa": null,
433
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
434
+ },
435
+ "evidence": "measured_literature",
436
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C109604&Mask=4",
437
+ "accessed": "2026-09-15",
438
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
439
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
440
+ "evaporation_rate_evidence": "assumption"
441
+ },
442
+ "butyl_acetate": {
443
+ "substance_id": "butyl_acetate",
444
+ "value": 399.0,
445
+ "unit": "K",
446
+ "conditions": {
447
+ "pressure_pa": null,
448
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
449
+ },
450
+ "evidence": "measured_literature",
451
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C123864&Mask=4",
452
+ "accessed": "2026-09-15",
453
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
454
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
455
+ "evaporation_rate_evidence": "assumption"
456
+ },
457
+ "isoamyl_acetate": {
458
+ "substance_id": "isoamyl_acetate",
459
+ "value": 414.0,
460
+ "unit": "K",
461
+ "conditions": {
462
+ "pressure_pa": null,
463
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
464
+ },
465
+ "evidence": "measured_literature",
466
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C123922&Mask=4",
467
+ "accessed": "2026-09-15",
468
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
469
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
470
+ "evaporation_rate_evidence": "assumption"
471
+ },
472
+ "benzyl_acetate": {
473
+ "substance_id": "benzyl_acetate",
474
+ "value": 479.2,
475
+ "unit": "K",
476
+ "conditions": {
477
+ "pressure_pa": null,
478
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
479
+ },
480
+ "evidence": "measured_literature",
481
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C140114&Mask=4",
482
+ "accessed": "2026-09-15",
483
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
484
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
485
+ "evaporation_rate_evidence": "assumption"
486
+ },
487
+ "ethyl_propanoate": {
488
+ "substance_id": "ethyl_propanoate",
489
+ "value": 372.2,
490
+ "unit": "K",
491
+ "conditions": {
492
+ "pressure_pa": null,
493
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
494
+ },
495
+ "evidence": "measured_literature",
496
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C105373&Mask=4",
497
+ "accessed": "2026-09-15",
498
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
499
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
500
+ "evaporation_rate_evidence": "assumption"
501
+ },
502
+ "ethyl_butanoate": {
503
+ "substance_id": "ethyl_butanoate",
504
+ "value": 394.0,
505
+ "unit": "K",
506
+ "conditions": {
507
+ "pressure_pa": null,
508
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
509
+ },
510
+ "evidence": "measured_literature",
511
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C105544&Mask=4",
512
+ "accessed": "2026-09-15",
513
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
514
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
515
+ "evaporation_rate_evidence": "assumption"
516
+ },
517
+ "methyl_benzoate": {
518
+ "substance_id": "methyl_benzoate",
519
+ "value": 472.4,
520
+ "unit": "K",
521
+ "conditions": {
522
+ "pressure_pa": null,
523
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
524
+ },
525
+ "evidence": "measured_literature",
526
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C93583&Mask=4",
527
+ "accessed": "2026-09-15",
528
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
529
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
530
+ "evaporation_rate_evidence": "assumption"
531
+ },
532
+ "ethyl_benzoate": {
533
+ "substance_id": "ethyl_benzoate",
534
+ "value": 485.0,
535
+ "unit": "K",
536
+ "conditions": {
537
+ "pressure_pa": null,
538
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
539
+ },
540
+ "evidence": "measured_literature",
541
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C93890&Mask=4",
542
+ "accessed": "2026-09-15",
543
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
544
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
545
+ "evaporation_rate_evidence": "assumption"
546
+ },
547
+ "methyl_salicylate": {
548
+ "substance_id": "methyl_salicylate",
549
+ "value": 495.2,
550
+ "unit": "K",
551
+ "conditions": {
552
+ "pressure_pa": null,
553
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
554
+ },
555
+ "evidence": "measured_literature",
556
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C119368&Mask=4",
557
+ "accessed": "2026-09-15",
558
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
559
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
560
+ "evaporation_rate_evidence": "assumption"
561
+ },
562
+ "methyl_methacrylate": {
563
+ "substance_id": "methyl_methacrylate",
564
+ "value": 373.4,
565
+ "unit": "K",
566
+ "conditions": {
567
+ "pressure_pa": null,
568
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
569
+ },
570
+ "evidence": "measured_literature",
571
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C80626&Mask=4",
572
+ "accessed": "2026-09-15",
573
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
574
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
575
+ "evaporation_rate_evidence": "assumption"
576
+ },
577
+ "acetaldehyde": {
578
+ "substance_id": "acetaldehyde",
579
+ "value": 294.0,
580
+ "unit": "K",
581
+ "conditions": {
582
+ "pressure_pa": null,
583
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
584
+ },
585
+ "evidence": "measured_literature",
586
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C75070&Mask=4",
587
+ "accessed": "2026-09-15",
588
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
589
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
590
+ "evaporation_rate_evidence": "assumption"
591
+ },
592
+ "propanal": {
593
+ "substance_id": "propanal",
594
+ "value": 322.0,
595
+ "unit": "K",
596
+ "conditions": {
597
+ "pressure_pa": null,
598
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
599
+ },
600
+ "evidence": "measured_literature",
601
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C123386&Mask=4",
602
+ "accessed": "2026-09-15",
603
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
604
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
605
+ "evaporation_rate_evidence": "assumption"
606
+ },
607
+ "hexanal": {
608
+ "substance_id": "hexanal",
609
+ "value": 402.0,
610
+ "unit": "K",
611
+ "conditions": {
612
+ "pressure_pa": null,
613
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
614
+ },
615
+ "evidence": "measured_literature",
616
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C66251&Mask=4",
617
+ "accessed": "2026-09-15",
618
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
619
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
620
+ "evaporation_rate_evidence": "assumption"
621
+ },
622
+ "benzaldehyde": {
623
+ "substance_id": "benzaldehyde",
624
+ "value": 452.0,
625
+ "unit": "K",
626
+ "conditions": {
627
+ "pressure_pa": null,
628
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
629
+ },
630
+ "evidence": "measured_literature",
631
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C100527&Mask=4",
632
+ "accessed": "2026-09-15",
633
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
634
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
635
+ "evaporation_rate_evidence": "assumption"
636
+ },
637
+ "acetone": {
638
+ "substance_id": "acetone",
639
+ "value": 329.3,
640
+ "unit": "K",
641
+ "conditions": {
642
+ "pressure_pa": null,
643
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
644
+ },
645
+ "evidence": "measured_literature",
646
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C67641&Mask=4",
647
+ "accessed": "2026-09-15",
648
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
649
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
650
+ "evaporation_rate_evidence": "assumption"
651
+ },
652
+ "butanone": {
653
+ "substance_id": "butanone",
654
+ "value": 353.0,
655
+ "unit": "K",
656
+ "conditions": {
657
+ "pressure_pa": null,
658
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
659
+ },
660
+ "evidence": "measured_literature",
661
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C78933&Mask=4",
662
+ "accessed": "2026-09-15",
663
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
664
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
665
+ "evaporation_rate_evidence": "assumption"
666
+ },
667
+ "cyclohexanone": {
668
+ "substance_id": "cyclohexanone",
669
+ "value": 428.0,
670
+ "unit": "K",
671
+ "conditions": {
672
+ "pressure_pa": null,
673
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
674
+ },
675
+ "evidence": "measured_literature",
676
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C108941&Mask=4",
677
+ "accessed": "2026-09-15",
678
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
679
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
680
+ "evaporation_rate_evidence": "assumption"
681
+ },
682
+ "acetophenone": {
683
+ "substance_id": "acetophenone",
684
+ "value": 475.0,
685
+ "unit": "K",
686
+ "conditions": {
687
+ "pressure_pa": null,
688
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
689
+ },
690
+ "evidence": "measured_literature",
691
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C98862&Mask=4",
692
+ "accessed": "2026-09-15",
693
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
694
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
695
+ "evaporation_rate_evidence": "assumption"
696
+ },
697
+ "camphor": {
698
+ "substance_id": "camphor",
699
+ "value": 482.3,
700
+ "unit": "K",
701
+ "conditions": {
702
+ "pressure_pa": null,
703
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
704
+ },
705
+ "evidence": "measured_literature",
706
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C76222&Mask=4",
707
+ "accessed": "2026-09-15",
708
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
709
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
710
+ "evaporation_rate_evidence": "assumption"
711
+ },
712
+ "benzene": {
713
+ "substance_id": "benzene",
714
+ "value": 353.3,
715
+ "unit": "K",
716
+ "conditions": {
717
+ "pressure_pa": null,
718
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
719
+ },
720
+ "evidence": "measured_literature",
721
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C71432&Mask=4",
722
+ "accessed": "2026-09-15",
723
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
724
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
725
+ "evaporation_rate_evidence": "assumption"
726
+ },
727
+ "toluene": {
728
+ "substance_id": "toluene",
729
+ "value": 383.8,
730
+ "unit": "K",
731
+ "conditions": {
732
+ "pressure_pa": null,
733
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
734
+ },
735
+ "evidence": "measured_literature",
736
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C108883&Mask=4",
737
+ "accessed": "2026-09-15",
738
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
739
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
740
+ "evaporation_rate_evidence": "assumption"
741
+ },
742
+ "ethylbenzene": {
743
+ "substance_id": "ethylbenzene",
744
+ "value": 409.3,
745
+ "unit": "K",
746
+ "conditions": {
747
+ "pressure_pa": null,
748
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
749
+ },
750
+ "evidence": "measured_literature",
751
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C100414&Mask=4",
752
+ "accessed": "2026-09-15",
753
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
754
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
755
+ "evaporation_rate_evidence": "assumption"
756
+ },
757
+ "o_xylene": {
758
+ "substance_id": "o_xylene",
759
+ "value": 417.0,
760
+ "unit": "K",
761
+ "conditions": {
762
+ "pressure_pa": null,
763
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
764
+ },
765
+ "evidence": "measured_literature",
766
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C95476&Mask=4",
767
+ "accessed": "2026-09-15",
768
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
769
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
770
+ "evaporation_rate_evidence": "assumption"
771
+ },
772
+ "m_xylene": {
773
+ "substance_id": "m_xylene",
774
+ "value": 412.3,
775
+ "unit": "K",
776
+ "conditions": {
777
+ "pressure_pa": null,
778
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
779
+ },
780
+ "evidence": "measured_literature",
781
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C108383&Mask=4",
782
+ "accessed": "2026-09-15",
783
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
784
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
785
+ "evaporation_rate_evidence": "assumption"
786
+ },
787
+ "p_xylene": {
788
+ "substance_id": "p_xylene",
789
+ "value": 411.4,
790
+ "unit": "K",
791
+ "conditions": {
792
+ "pressure_pa": null,
793
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
794
+ },
795
+ "evidence": "measured_literature",
796
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C106423&Mask=4",
797
+ "accessed": "2026-09-15",
798
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
799
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
800
+ "evaporation_rate_evidence": "assumption"
801
+ },
802
+ "styrene": {
803
+ "substance_id": "styrene",
804
+ "value": 419.0,
805
+ "unit": "K",
806
+ "conditions": {
807
+ "pressure_pa": null,
808
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
809
+ },
810
+ "evidence": "measured_literature",
811
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C100425&Mask=4",
812
+ "accessed": "2026-09-15",
813
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
814
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
815
+ "evaporation_rate_evidence": "assumption"
816
+ },
817
+ "naphthalene": {
818
+ "substance_id": "naphthalene",
819
+ "value": 490.0,
820
+ "unit": "K",
821
+ "conditions": {
822
+ "pressure_pa": null,
823
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
824
+ },
825
+ "evidence": "measured_literature",
826
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C91203&Mask=4",
827
+ "accessed": "2026-09-15",
828
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
829
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
830
+ "evaporation_rate_evidence": "assumption"
831
+ },
832
+ "phenol": {
833
+ "substance_id": "phenol",
834
+ "value": 455.0,
835
+ "unit": "K",
836
+ "conditions": {
837
+ "pressure_pa": null,
838
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
839
+ },
840
+ "evidence": "measured_literature",
841
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C108952&Mask=4",
842
+ "accessed": "2026-09-15",
843
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
844
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
845
+ "evaporation_rate_evidence": "assumption"
846
+ },
847
+ "eugenol": {
848
+ "substance_id": "eugenol",
849
+ "value": 526.4,
850
+ "unit": "K",
851
+ "conditions": {
852
+ "pressure_pa": null,
853
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
854
+ },
855
+ "evidence": "measured_literature",
856
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C97530&Mask=4",
857
+ "accessed": "2026-09-15",
858
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
859
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
860
+ "evaporation_rate_evidence": "assumption"
861
+ },
862
+ "anisole": {
863
+ "substance_id": "anisole",
864
+ "value": 427.0,
865
+ "unit": "K",
866
+ "conditions": {
867
+ "pressure_pa": null,
868
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
869
+ },
870
+ "evidence": "measured_literature",
871
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C100663&Mask=4",
872
+ "accessed": "2026-09-15",
873
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
874
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
875
+ "evaporation_rate_evidence": "assumption"
876
+ },
877
+ "aniline": {
878
+ "substance_id": "aniline",
879
+ "value": 457.0,
880
+ "unit": "K",
881
+ "conditions": {
882
+ "pressure_pa": null,
883
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
884
+ },
885
+ "evidence": "measured_literature",
886
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C62533&Mask=4",
887
+ "accessed": "2026-09-15",
888
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
889
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
890
+ "evaporation_rate_evidence": "assumption"
891
+ },
892
+ "nitrobenzene": {
893
+ "substance_id": "nitrobenzene",
894
+ "value": 484.0,
895
+ "unit": "K",
896
+ "conditions": {
897
+ "pressure_pa": null,
898
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
899
+ },
900
+ "evidence": "measured_literature",
901
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C98953&Mask=4",
902
+ "accessed": "2026-09-15",
903
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
904
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
905
+ "evaporation_rate_evidence": "assumption"
906
+ },
907
+ "chlorobenzene": {
908
+ "substance_id": "chlorobenzene",
909
+ "value": 404.9,
910
+ "unit": "K",
911
+ "conditions": {
912
+ "pressure_pa": null,
913
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
914
+ },
915
+ "evidence": "measured_literature",
916
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C108907&Mask=4",
917
+ "accessed": "2026-09-15",
918
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
919
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
920
+ "evaporation_rate_evidence": "assumption"
921
+ },
922
+ "pyridine": {
923
+ "substance_id": "pyridine",
924
+ "value": 388.5,
925
+ "unit": "K",
926
+ "conditions": {
927
+ "pressure_pa": null,
928
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
929
+ },
930
+ "evidence": "measured_literature",
931
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C110861&Mask=4",
932
+ "accessed": "2026-09-15",
933
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
934
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
935
+ "evaporation_rate_evidence": "assumption"
936
+ },
937
+ "diethyl_ether": {
938
+ "substance_id": "diethyl_ether",
939
+ "value": 307.7,
940
+ "unit": "K",
941
+ "conditions": {
942
+ "pressure_pa": null,
943
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
944
+ },
945
+ "evidence": "measured_literature",
946
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C60297&Mask=4",
947
+ "accessed": "2026-09-15",
948
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
949
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
950
+ "evaporation_rate_evidence": "assumption"
951
+ },
952
+ "tetrahydrofuran": {
953
+ "substance_id": "tetrahydrofuran",
954
+ "value": 339.0,
955
+ "unit": "K",
956
+ "conditions": {
957
+ "pressure_pa": null,
958
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
959
+ },
960
+ "evidence": "measured_literature",
961
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C109999&Mask=4",
962
+ "accessed": "2026-09-15",
963
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
964
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
965
+ "evaporation_rate_evidence": "assumption"
966
+ },
967
+ "dioxane_1_4": {
968
+ "substance_id": "dioxane_1_4",
969
+ "value": 374.3,
970
+ "unit": "K",
971
+ "conditions": {
972
+ "pressure_pa": null,
973
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
974
+ },
975
+ "evidence": "measured_literature",
976
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C123911&Mask=4",
977
+ "accessed": "2026-09-15",
978
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
979
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
980
+ "evaporation_rate_evidence": "assumption"
981
+ },
982
+ "dichloromethane": {
983
+ "substance_id": "dichloromethane",
984
+ "value": 313.0,
985
+ "unit": "K",
986
+ "conditions": {
987
+ "pressure_pa": null,
988
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
989
+ },
990
+ "evidence": "measured_literature",
991
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C75092&Mask=4",
992
+ "accessed": "2026-09-15",
993
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
994
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
995
+ "evaporation_rate_evidence": "assumption"
996
+ },
997
+ "chloroform": {
998
+ "substance_id": "chloroform",
999
+ "value": 334.3,
1000
+ "unit": "K",
1001
+ "conditions": {
1002
+ "pressure_pa": null,
1003
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
1004
+ },
1005
+ "evidence": "measured_literature",
1006
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C67663&Mask=4",
1007
+ "accessed": "2026-09-15",
1008
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
1009
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
1010
+ "evaporation_rate_evidence": "assumption"
1011
+ },
1012
+ "carbon_tetrachloride": {
1013
+ "substance_id": "carbon_tetrachloride",
1014
+ "value": 349.8,
1015
+ "unit": "K",
1016
+ "conditions": {
1017
+ "pressure_pa": null,
1018
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
1019
+ },
1020
+ "evidence": "measured_literature",
1021
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C56235&Mask=4",
1022
+ "accessed": "2026-09-15",
1023
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
1024
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
1025
+ "evaporation_rate_evidence": "assumption"
1026
+ },
1027
+ "dichloroethane_1_2": {
1028
+ "substance_id": "dichloroethane_1_2",
1029
+ "value": 356.7,
1030
+ "unit": "K",
1031
+ "conditions": {
1032
+ "pressure_pa": null,
1033
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
1034
+ },
1035
+ "evidence": "measured_literature",
1036
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C107062&Mask=4",
1037
+ "accessed": "2026-09-15",
1038
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
1039
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
1040
+ "evaporation_rate_evidence": "assumption"
1041
+ },
1042
+ "acetonitrile": {
1043
+ "substance_id": "acetonitrile",
1044
+ "value": 354.8,
1045
+ "unit": "K",
1046
+ "conditions": {
1047
+ "pressure_pa": null,
1048
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
1049
+ },
1050
+ "evidence": "measured_literature",
1051
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C75058&Mask=4",
1052
+ "accessed": "2026-09-15",
1053
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
1054
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
1055
+ "evaporation_rate_evidence": "assumption"
1056
+ },
1057
+ "dmso": {
1058
+ "substance_id": "dmso",
1059
+ "value": 463.0,
1060
+ "unit": "K",
1061
+ "conditions": {
1062
+ "pressure_pa": null,
1063
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
1064
+ },
1065
+ "evidence": "measured_literature",
1066
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C67685&Mask=4",
1067
+ "accessed": "2026-09-15",
1068
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
1069
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
1070
+ "evaporation_rate_evidence": "assumption"
1071
+ },
1072
+ "dmf": {
1073
+ "substance_id": "dmf",
1074
+ "value": 426.0,
1075
+ "unit": "K",
1076
+ "conditions": {
1077
+ "pressure_pa": null,
1078
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
1079
+ },
1080
+ "evidence": "measured_literature",
1081
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C68122&Mask=4",
1082
+ "accessed": "2026-09-15",
1083
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
1084
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
1085
+ "evaporation_rate_evidence": "assumption"
1086
+ },
1087
+ "pentane": {
1088
+ "substance_id": "pentane",
1089
+ "value": 309.2,
1090
+ "unit": "K",
1091
+ "conditions": {
1092
+ "pressure_pa": null,
1093
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
1094
+ },
1095
+ "evidence": "measured_literature",
1096
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C109660&Mask=4",
1097
+ "accessed": "2026-09-15",
1098
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
1099
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
1100
+ "evaporation_rate_evidence": "assumption"
1101
+ },
1102
+ "hexane": {
1103
+ "substance_id": "hexane",
1104
+ "value": 341.9,
1105
+ "unit": "K",
1106
+ "conditions": {
1107
+ "pressure_pa": null,
1108
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
1109
+ },
1110
+ "evidence": "measured_literature",
1111
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C110543&Mask=4",
1112
+ "accessed": "2026-09-15",
1113
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
1114
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
1115
+ "evaporation_rate_evidence": "assumption"
1116
+ },
1117
+ "heptane": {
1118
+ "substance_id": "heptane",
1119
+ "value": 371.5,
1120
+ "unit": "K",
1121
+ "conditions": {
1122
+ "pressure_pa": null,
1123
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
1124
+ },
1125
+ "evidence": "measured_literature",
1126
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C142825&Mask=4",
1127
+ "accessed": "2026-09-15",
1128
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
1129
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
1130
+ "evaporation_rate_evidence": "assumption"
1131
+ },
1132
+ "octane": {
1133
+ "substance_id": "octane",
1134
+ "value": 398.7,
1135
+ "unit": "K",
1136
+ "conditions": {
1137
+ "pressure_pa": null,
1138
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
1139
+ },
1140
+ "evidence": "measured_literature",
1141
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C111659&Mask=4",
1142
+ "accessed": "2026-09-15",
1143
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
1144
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
1145
+ "evaporation_rate_evidence": "assumption"
1146
+ },
1147
+ "nonane": {
1148
+ "substance_id": "nonane",
1149
+ "value": 423.8,
1150
+ "unit": "K",
1151
+ "conditions": {
1152
+ "pressure_pa": null,
1153
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
1154
+ },
1155
+ "evidence": "measured_literature",
1156
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C111842&Mask=4",
1157
+ "accessed": "2026-09-15",
1158
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
1159
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
1160
+ "evaporation_rate_evidence": "assumption"
1161
+ },
1162
+ "decane": {
1163
+ "substance_id": "decane",
1164
+ "value": 447.2,
1165
+ "unit": "K",
1166
+ "conditions": {
1167
+ "pressure_pa": null,
1168
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
1169
+ },
1170
+ "evidence": "measured_literature",
1171
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C124185&Mask=4",
1172
+ "accessed": "2026-09-15",
1173
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
1174
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
1175
+ "evaporation_rate_evidence": "assumption"
1176
+ },
1177
+ "dodecane": {
1178
+ "substance_id": "dodecane",
1179
+ "value": 489.0,
1180
+ "unit": "K",
1181
+ "conditions": {
1182
+ "pressure_pa": null,
1183
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
1184
+ },
1185
+ "evidence": "measured_literature",
1186
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C112403&Mask=4",
1187
+ "accessed": "2026-09-15",
1188
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
1189
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
1190
+ "evaporation_rate_evidence": "assumption"
1191
+ },
1192
+ "cyclohexane": {
1193
+ "substance_id": "cyclohexane",
1194
+ "value": 353.9,
1195
+ "unit": "K",
1196
+ "conditions": {
1197
+ "pressure_pa": null,
1198
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
1199
+ },
1200
+ "evidence": "measured_literature",
1201
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C110827&Mask=4",
1202
+ "accessed": "2026-09-15",
1203
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
1204
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
1205
+ "evaporation_rate_evidence": "assumption"
1206
+ },
1207
+ "cyclohexene": {
1208
+ "substance_id": "cyclohexene",
1209
+ "value": 356.0,
1210
+ "unit": "K",
1211
+ "conditions": {
1212
+ "pressure_pa": null,
1213
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
1214
+ },
1215
+ "evidence": "measured_literature",
1216
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C110838&Mask=4",
1217
+ "accessed": "2026-09-15",
1218
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
1219
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
1220
+ "evaporation_rate_evidence": "assumption"
1221
+ },
1222
+ "limonene": {
1223
+ "substance_id": "limonene",
1224
+ "value": 451.0,
1225
+ "unit": "K",
1226
+ "conditions": {
1227
+ "pressure_pa": null,
1228
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
1229
+ },
1230
+ "evidence": "measured_literature",
1231
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C138863&Mask=4",
1232
+ "accessed": "2026-09-15",
1233
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
1234
+ "provenance_note_zh": "沿用项目已抓取的NIST相变数据；本次未逐条重新联网核验。",
1235
+ "evaporation_rate_evidence": "assumption"
1236
+ },
1237
+ "water": {
1238
+ "substance_id": "water",
1239
+ "value": 373.17,
1240
+ "unit": "K",
1241
+ "conditions": {
1242
+ "pressure_pa": null,
1243
+ "note_zh": "上游摘要未保留逐次实验压力；未知写null，具体实验条件查逐条来源"
1244
+ },
1245
+ "evidence": "measured_literature",
1246
+ "source": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C7732185&Mask=4",
1247
+ "accessed": "2026-09-15",
1248
+ "inherited_from": "assets/reactions/spectral_library/compounds.json",
1249
+ "provenance_note_zh": "沿用项目已抓取的NIST相变��据；本次未逐条重新联网核验。",
1250
+ "evaporation_rate_evidence": "assumption"
1251
+ }
1252
+ },
1253
+ "limitations": [
1254
+ "沸点是公开物性；失重曲线和动力学是工程假设，不能称为83条实测HX204曲线。"
1255
+ ]
1256
+ }
assets/reactions/mt_hx204_moisture_library/说明.md ADDED
@@ -0,0 +1,7 @@
 
 
 
 
 
 
 
 
1
+ # HX204 失重仿真物性模板
2
+
3
+ 供 instrument.mt_hx204（CHEM-002）使用。templates.json 保留项目 spectral_library 中83种物质的非空NIST沸点、逐物质来源URL、证据和访问记录。字段包含substance_id、value、unit、conditions、evidence、source、accessed；未保存的实验压力为null。
4
+
5
+ 沸点属于公开相变数据；HX204质量–时间曲线由运行层的未标定热响应和蒸发模型生成，标为synthetic。不能把83条物性记录称为83条实测干燥曲线，也不能把失重率当化学水含量。任务样品组成不写入本公开库。
6
+
7
+ 重建：在项目根激活matterix后运行 `python outputs/expansion_batch04/t4_measure/mt_hx204/prepare_evidence.py`。数值来自NIST Chemistry WebBook（研究查询数据，保留来源）；不包含厂家图片。上游采集方法见 `scripts/spectral_library/fetch_sources.py`。
assets/reactions/mt_mp70_thermal_library/templates.json ADDED
The diff for this file is too large to render. See raw diff
 
assets/reactions/mt_mp70_thermal_library/说明.md ADDED
@@ -0,0 +1,7 @@
 
 
 
 
 
 
 
 
1
+ # MP70 熔点参考模板
2
+
3
+ 本库仅服务 `instrument.mt_mp70`（CHEM-006）。公开熔点来自 PubChem 实验性质与项目已有 NIST 相变数据；逐条保留来源、条件、原始记录和冲突。低于室温或高于仪器范围的记录不能由运行层装样。
4
+
5
+ 透光曲线、颗粒/纯度展宽、热滞后及分解暗化为 synthetic；没有真实实验视频，不把模拟帧描述当作视频。未知分解阈值、熔融焓和颗粒响应系数为 null。数据并非 MP70 实测或认证校准品。
6
+
7
+ 重建：`python outputs/expansion_batch03/t4_measure/mt_mp70/prepare_evidence.py`。原始缓存位于同级 `thermal_raw/`，不更改已有光谱库。公开数据库来源的再使用条件随上游记录；注明 PubChem/NIST 和原始文献。
assets/reactions/reaction_templates.json ADDED
@@ -0,0 +1,138 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "schema_version": "1.0.0",
3
+ "description_zh": "反应模板：决定进什么、出什么、比例多少、在什么条件下多快。热模型只提供温度；温度落在 conditions.temperature_K 窗口内模板才激活。",
4
+ "conventions_zh": {
5
+ "extent": "所有速率与焓按“反应式写法的反应进度 ξ（mol）”计：每 1 mol ξ 消耗 reactants 中各系数 mol，生成 products 中各系数 mol。",
6
+ "enthalpy_J_per_mol": "每 mol 反应进度的焓变，负值放热；null 表示未知则不反馈到温度。",
7
+ "rate.level": "1 = 条件满足后按固定时长线性完成（无温度依赖）；2 = 限量反应物一阶消耗，time_constant_s 为参考温度下的 e 折时间（半衰期 = τ·ln2），速度按 q10^((T−T_ref)/10) 随温度变化；3 = Arrhenius k = A·exp(−Ea/RT)，order 1 时 k 为限量反应物消耗速率常数（s⁻¹），order 2 时 r = k·c_A·c_B（m³·mol⁻¹·s⁻¹），浓度用账本液相体积（Σ m_i/ρ_i，密度为 null 的溶质不计体积）。",
8
+ "max_conversion": "可选；限量反应物允许的最大转化率，用于表示平衡限制的可逆反应（不求解逆反应）。",
9
+ "evidence": "documented = 教科书/手册值（附来源）；assumption = 本项目仿真假设，未校准。"
10
+ },
11
+ "reactions": {
12
+ "fischer_esterification_ethyl_acetate": {
13
+ "name_zh": "费歇尔酯化：乙酸 + 乙醇 → 乙酸乙酯 + 水",
14
+ "equation": "CH3COOH + C2H5OH -> CH3COOC2H5 + H2O",
15
+ "reactants": {"acetic_acid": 1, "ethanol": 1},
16
+ "products": {"ethyl_acetate": 1, "water": 1},
17
+ "conditions": {"temperature_K": [323.15, 353.15], "requires_stirring": true, "catalyst": "sulfuric_acid", "phase": "liquid"},
18
+ "rate": {"level": 2, "time_constant_s": 3600.0, "reference_temperature_K": 343.15, "q10": 2.0, "max_conversion": 0.667},
19
+ "enthalpy_J_per_mol": -3200.0,
20
+ "observables": ["gc_peak", "odor_change", "temperature_rise_small"],
21
+ "typical_instrument_asset_type_ids": ["instrument.ika_plate_rctdigital", "instrument.radleys_mya4", "instrument.agilent_gc8890b"],
22
+ "sources": [
23
+ {"item": "equation, stoichiometry", "evidence": "documented", "reference": "有机化学教材（费歇尔酯化）"},
24
+ {"item": "max_conversion 0.667", "evidence": "documented", "reference": "等摩尔进料、平衡常数 K≈4 的教科书结果 x/(1−x)=2"},
25
+ {"item": "enthalpy −3.2 kJ/mol", "evidence": "assumption", "reference": "由标准生成焓估算，数值小、不确定；仅表示近似热中性"},
26
+ {"item": "time_constant 3600 s @343 K, q10 2.0, window 323–353 K", "evidence": "assumption", "reference": "典型回流 1 h 接近平衡；未校准"}
27
+ ]
28
+ },
29
+ "calcination_calcium_carbonate": {
30
+ "name_zh": "碳酸钙煅烧：CaCO3 → CaO + CO2",
31
+ "equation": "CaCO3 -> CaO + CO2",
32
+ "reactants": {"calcium_carbonate": 1},
33
+ "products": {"calcium_oxide": 1, "carbon_dioxide": 1},
34
+ "conditions": {"temperature_K": [1100.0, 1373.15], "requires_stirring": false, "catalyst": null, "phase": "solid"},
35
+ "rate": {"level": 2, "time_constant_s": 1800.0, "reference_temperature_K": 1173.15, "q10": 1.5, "max_conversion": null},
36
+ "enthalpy_J_per_mol": 178300.0,
37
+ "observables": ["mass_loss", "gas_evolution"],
38
+ "typical_instrument_asset_type_ids": ["instrument.nabertherm_l9", "instrument.carbolite_tf1_12_60_300", "instrument.mt_xpr204e"],
39
+ "sources": [
40
+ {"item": "enthalpy +178.3 kJ/mol", "evidence": "documented", "reference": "由标准生成焓 CaCO3 −1207.6、CaO −635.1、CO2 −393.5 kJ/mol 计算（CRC Handbook）"},
41
+ {"item": "window upper 1373.15 K", "evidence": "documented", "reference": "Nabertherm L 9/11 最高 1100 °C（资产合同）"},
42
+ {"item": "window lower 1100 K; τ 1800 s @1173 K; q10 1.5", "evidence": "assumption", "reference": "CO2 平衡分压达 1 atm 约 1170 K（教科书）；速率参数未校准"}
43
+ ]
44
+ },
45
+ "neutralization_hcl_naoh": {
46
+ "name_zh": "中和：盐酸 + 氢氧化钠 → 氯化钠 + 水",
47
+ "equation": "HCl + NaOH -> NaCl + H2O",
48
+ "reactants": {"hydrochloric_acid": 1, "sodium_hydroxide": 1},
49
+ "products": {"sodium_chloride": 1, "water": 1},
50
+ "conditions": {"temperature_K": [273.15, 373.15], "requires_stirring": false, "catalyst": null, "phase": "aqueous"},
51
+ "rate": {"level": 1, "duration_s": 5.0},
52
+ "enthalpy_J_per_mol": -57100.0,
53
+ "observables": ["temperature_rise", "ph_change"],
54
+ "typical_instrument_asset_type_ids": ["instrument.metrohm_omnis", "instrument.metrohm_914", "instrument.ika_plate_rctdigital"],
55
+ "sources": [
56
+ {"item": "enthalpy −57.1 kJ/mol", "evidence": "documented", "reference": "强酸强碱中和焓（普通化学教材）"},
57
+ {"item": "duration 5 s", "evidence": "assumption", "reference": "本征反应瞬时，5 s 代表混合时间"}
58
+ ]
59
+ },
60
+ "drying_oven_water_evaporation": {
61
+ "name_zh": "干燥���蒸发：水（液）→ 水蒸气",
62
+ "equation": "H2O(l) -> H2O(g)",
63
+ "reactants": {"water": 1},
64
+ "products": {"water_vapor": 1},
65
+ "conditions": {"temperature_K": [313.15, 573.15], "requires_stirring": false, "catalyst": null, "phase": "liquid"},
66
+ "rate": {"level": 2, "time_constant_s": 5400.0, "reference_temperature_K": 333.15, "q10": 1.8, "max_conversion": null},
67
+ "enthalpy_J_per_mol": 40650.0,
68
+ "observables": ["mass_loss"],
69
+ "typical_instrument_asset_type_ids": ["instrument.binder_fd056", "instrument.binder_vd56", "instrument.mt_xpr204e"],
70
+ "sources": [
71
+ {"item": "enthalpy +40.65 kJ/mol", "evidence": "documented", "reference": "水在 373 K 的汽化焓（CRC Handbook；298 K 为 44.0 kJ/mol）"},
72
+ {"item": "window 313–573 K; τ 5400 s @333 K; q10 1.8", "evidence": "assumption", "reference": "真实干燥为面积/气流控制的恒速+降速过程；此处用一阶近似，未校准"}
73
+ ]
74
+ },
75
+ "sodium_bicarbonate_decomposition": {
76
+ "name_zh": "碳酸氢钠热分解：2 NaHCO3 → Na2CO3 + H2O + CO2",
77
+ "equation": "2 NaHCO3 -> Na2CO3 + H2O(g) + CO2(g)",
78
+ "reactants": {"sodium_bicarbonate": 2},
79
+ "products": {"sodium_carbonate": 1, "water_vapor": 1, "carbon_dioxide": 1},
80
+ "conditions": {"temperature_K": [373.15, 573.15], "requires_stirring": false, "catalyst": null, "phase": "solid"},
81
+ "rate": {"level": 2, "time_constant_s": 1800.0, "reference_temperature_K": 423.15, "q10": 2.0, "max_conversion": null},
82
+ "enthalpy_J_per_mol": 135600.0,
83
+ "observables": ["mass_loss", "gas_evolution"],
84
+ "typical_instrument_asset_type_ids": ["instrument.binder_fd056", "instrument.nabertherm_l9", "instrument.mt_xpr204e"],
85
+ "sources": [
86
+ {"item": "enthalpy +135.6 kJ per mol reaction", "evidence": "documented", "reference": "由标准生成焓 NaHCO3 −950.8、Na2CO3 −1130.7、H2O(g) −241.8、CO2 −393.5 kJ/mol 计算（CRC Handbook）"},
87
+ {"item": "window 373–573 K", "evidence": "documented", "reference": "普通化学教材：约 80 °C 以上开始分解，200 °C 完成"},
88
+ {"item": "τ 1800 s @423 K; q10 2.0", "evidence": "assumption", "reference": "未校准"}
89
+ ]
90
+ },
91
+ "precipitation_silver_chloride": {
92
+ "name_zh": "沉淀：硝酸银 + 氯化钠 → 氯化银↓ + 硝酸钠",
93
+ "equation": "AgNO3 + NaCl -> AgCl(s) + NaNO3",
94
+ "reactants": {"silver_nitrate": 1, "sodium_chloride": 1},
95
+ "products": {"silver_chloride": 1, "sodium_nitrate": 1},
96
+ "conditions": {"temperature_K": [273.15, 373.15], "requires_stirring": false, "catalyst": null, "phase": "aqueous"},
97
+ "rate": {"level": 1, "duration_s": 2.0},
98
+ "enthalpy_J_per_mol": -65400.0,
99
+ "observables": ["color_change", "turbidity", "precipitate_mass"],
100
+ "typical_instrument_asset_type_ids": ["instrument.ika_plate_rctdigital", "instrument.eppendorf_5910ri", "instrument.mt_xpr204e"],
101
+ "sources": [
102
+ {"item": "enthalpy −65.4 kJ/mol", "evidence": "documented", "reference": "由标准生成焓 Ag+(aq) +105.6、Cl−(aq) −167.2、AgCl(s) −127.0 kJ/mol 计算（CRC Handbook）"},
103
+ {"item": "duration 2 s", "evidence": "assumption", "reference": "本征瞬时，代表混合时间"}
104
+ ]
105
+ },
106
+ "saponification_ethyl_acetate_naoh": {
107
+ "name_zh": "皂化：乙酸乙酯 + 氢氧化钠 → 乙酸钠 + 乙醇",
108
+ "equation": "CH3COOC2H5 + NaOH -> CH3COONa + C2H5OH",
109
+ "reactants": {"ethyl_acetate": 1, "sodium_hydroxide": 1},
110
+ "products": {"sodium_acetate": 1, "ethanol": 1},
111
+ "conditions": {"temperature_K": [283.15, 333.15], "requires_stirring": true, "catalyst": null, "phase": "aqueous"},
112
+ "rate": {"level": 3, "order": 2, "A": 17100.0, "Ea_J_mol": 47000.0, "max_conversion": null},
113
+ "enthalpy_J_per_mol": -54000.0,
114
+ "observables": ["conductance_change", "ph_change", "gc_peak"],
115
+ "typical_instrument_asset_type_ids": ["instrument.metrohm_914", "instrument.ika_plate_rctdigital", "instrument.agilent_gc8890b"],
116
+ "sources": [
117
+ {"item": "k ≈ 0.1 L·mol⁻¹·s⁻¹ @298 K, Ea ≈ 47 kJ/mol", "evidence": "documented", "reference": "物理化学实验经典电导法皂化实验的典型教科书值；A = k/exp(−Ea/RT) = 1.71e4 m³·mol⁻¹·s⁻¹（0.1 L/mol/s = 1e−4 m³/mol/s）"},
118
+ {"item": "enthalpy −54 kJ/mol", "evidence": "assumption", "reference": "由标准生成焓估算（乙酸钠(aq)、乙醇、乙酸乙酯、NaOH(aq)），未核对到具体表格"},
119
+ {"item": "window 283–333 K", "evidence": "assumption", "reference": "常规水相实验温度范围"}
120
+ ]
121
+ },
122
+ "hydrogen_peroxide_decomposition": {
123
+ "name_zh": "过氧化氢催化分解：2 H2O2 → 2 H2O + O2",
124
+ "equation": "2 H2O2 -> 2 H2O + O2(g)",
125
+ "reactants": {"hydrogen_peroxide": 2},
126
+ "products": {"water": 2, "oxygen": 1},
127
+ "conditions": {"temperature_K": [273.15, 353.15], "requires_stirring": false, "catalyst": "manganese_dioxide", "phase": "aqueous"},
128
+ "rate": {"level": 3, "order": 1, "A": 14500000.0, "Ea_J_mol": 58000.0, "max_conversion": null},
129
+ "enthalpy_J_per_mol": -196000.0,
130
+ "observables": ["gas_evolution", "temperature_rise"],
131
+ "typical_instrument_asset_type_ids": ["instrument.ika_plate_rctdigital", "instrument.parr_4591", "instrument.alicat_mc_1slpm_rev6"],
132
+ "sources": [
133
+ {"item": "enthalpy −196 kJ per mol reaction (−98 kJ per mol H2O2)", "evidence": "documented", "reference": "由标准生成焓 H2O2(l) −187.8、H2O(l) −285.8 kJ/mol 计算（CRC Handbook）"},
134
+ {"item": "k ≈ 1e−3 s⁻¹ @298 K with MnO2, Ea 58 kJ/mol, A = 1.45e7 s⁻¹", "evidence": "assumption", "reference": "催化分解速率强烈依赖催化剂用量与形态；数量级取自常见实验报告，未校准"}
135
+ ]
136
+ }
137
+ }
138
+ }
assets/reactions/sartorius_vivaflow200_filtration_library/manufacturer_performance.json ADDED
@@ -0,0 +1,356 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "records": [
3
+ {
4
+ "reference_id": "vf200_01",
5
+ "sample_class": "lysozyme",
6
+ "membrane": "RC",
7
+ "mwco_kg_mol": 2,
8
+ "pore_size_m": null,
9
+ "feed_volume_m3": 0.001,
10
+ "modules": 1,
11
+ "initial_concentration_kg_m3": 0.25,
12
+ "feed_pressure_gauge_pa": 300000.0,
13
+ "temperature_k": 293.15,
14
+ "concentration_factor": 20,
15
+ "time_s": 9600.0,
16
+ "average_permeate_m3_s": 1.0000000000000001e-07,
17
+ "direct_recovery_fraction": 0.97,
18
+ "rinse_volume_m3": 2.5e-05,
19
+ "rinse_recovery_comparator": ">",
20
+ "rinse_recovery_fraction": 0.99,
21
+ "source": "https://jp-sartorius.jp/application/files/6317/2719/6176/Manual_Vivaflow50_200_SLU6097-e231111.pdf",
22
+ "source_page": 37,
23
+ "evidence": "measured_manufacturer_typical_performance_NOT_sieving_curve"
24
+ },
25
+ {
26
+ "reference_id": "vf200_02",
27
+ "sample_class": "lysozyme",
28
+ "membrane": "PES",
29
+ "mwco_kg_mol": 3,
30
+ "pore_size_m": null,
31
+ "feed_volume_m3": 0.001,
32
+ "modules": 1,
33
+ "initial_concentration_kg_m3": 0.25,
34
+ "feed_pressure_gauge_pa": 300000.0,
35
+ "temperature_k": 293.15,
36
+ "concentration_factor": 20,
37
+ "time_s": 10800.0,
38
+ "average_permeate_m3_s": 8.333333333333333e-08,
39
+ "direct_recovery_fraction": 0.97,
40
+ "rinse_volume_m3": 2.5e-05,
41
+ "rinse_recovery_comparator": ">",
42
+ "rinse_recovery_fraction": 0.99,
43
+ "source": "https://jp-sartorius.jp/application/files/6317/2719/6176/Manual_Vivaflow50_200_SLU6097-e231111.pdf",
44
+ "source_page": 37,
45
+ "evidence": "measured_manufacturer_typical_performance_NOT_sieving_curve"
46
+ },
47
+ {
48
+ "reference_id": "vf200_03",
49
+ "sample_class": "bsa",
50
+ "membrane": "PES",
51
+ "mwco_kg_mol": 5,
52
+ "pore_size_m": null,
53
+ "feed_volume_m3": 0.001,
54
+ "modules": 1,
55
+ "initial_concentration_kg_m3": 1.0,
56
+ "feed_pressure_gauge_pa": 300000.0,
57
+ "temperature_k": 293.15,
58
+ "concentration_factor": 20,
59
+ "time_s": 1740.0,
60
+ "average_permeate_m3_s": 5.499999999999999e-07,
61
+ "direct_recovery_fraction": 0.98,
62
+ "rinse_volume_m3": 2.5e-05,
63
+ "rinse_recovery_comparator": ">",
64
+ "rinse_recovery_fraction": 0.99,
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+ "source": "https://jp-sartorius.jp/application/files/6317/2719/6176/Manual_Vivaflow50_200_SLU6097-e231111.pdf",
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+ "source_page": 37,
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+ "evidence": "measured_manufacturer_typical_performance_NOT_sieving_curve"
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+ },
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+ {
70
+ "reference_id": "vf200_04",
71
+ "sample_class": "bsa",
72
+ "membrane": "RC",
73
+ "mwco_kg_mol": 5,
74
+ "pore_size_m": null,
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+ "feed_volume_m3": 0.001,
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+ "modules": 1,
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+ "initial_concentration_kg_m3": 1.0,
78
+ "feed_pressure_gauge_pa": 300000.0,
79
+ "temperature_k": 293.15,
80
+ "concentration_factor": 20,
81
+ "time_s": 4200.0,
82
+ "average_permeate_m3_s": 2.3333333333333333e-07,
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+ "direct_recovery_fraction": 0.98,
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+ "rinse_volume_m3": 2.5e-05,
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+ "rinse_recovery_comparator": ">",
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+ "rinse_recovery_fraction": 0.99,
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+ "source": "https://jp-sartorius.jp/application/files/6317/2719/6176/Manual_Vivaflow50_200_SLU6097-e231111.pdf",
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+ "source_page": 37,
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+ "evidence": "measured_manufacturer_typical_performance_NOT_sieving_curve"
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+ },
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+ {
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+ "reference_id": "vf200_05",
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+ "sample_class": "bsa",
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+ "membrane": "PES",
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+ "mwco_kg_mol": 10,
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+ "pore_size_m": null,
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+ "feed_volume_m3": 0.001,
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+ "modules": 1,
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+ "initial_concentration_kg_m3": 1.0,
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+ "feed_pressure_gauge_pa": 300000.0,
101
+ "temperature_k": 293.15,
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+ "concentration_factor": 20,
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+ "time_s": 1380.0,
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+ "average_permeate_m3_s": 6.833333333333334e-07,
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+ "direct_recovery_fraction": 0.96,
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+ "rinse_volume_m3": 2.5e-05,
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+ "rinse_recovery_comparator": ">",
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+ "rinse_recovery_fraction": 0.99,
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+ "source": "https://jp-sartorius.jp/application/files/6317/2719/6176/Manual_Vivaflow50_200_SLU6097-e231111.pdf",
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+ "source_page": 37,
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+ "evidence": "measured_manufacturer_typical_performance_NOT_sieving_curve"
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+ },
113
+ {
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+ "reference_id": "vf200_06",
115
+ "sample_class": "bsa",
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+ "membrane": "RC",
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+ "mwco_kg_mol": 10,
118
+ "pore_size_m": null,
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+ "feed_volume_m3": 0.001,
120
+ "modules": 1,
121
+ "initial_concentration_kg_m3": 1.0,
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+ "feed_pressure_gauge_pa": 300000.0,
123
+ "temperature_k": 293.15,
124
+ "concentration_factor": 20,
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+ "time_s": 2100.0,
126
+ "average_permeate_m3_s": 4.5e-07,
127
+ "direct_recovery_fraction": 0.98,
128
+ "rinse_volume_m3": 2.5e-05,
129
+ "rinse_recovery_comparator": ">",
130
+ "rinse_recovery_fraction": 0.99,
131
+ "source": "https://jp-sartorius.jp/application/files/6317/2719/6176/Manual_Vivaflow50_200_SLU6097-e231111.pdf",
132
+ "source_page": 37,
133
+ "evidence": "measured_manufacturer_typical_performance_NOT_sieving_curve"
134
+ },
135
+ {
136
+ "reference_id": "vf200_07",
137
+ "sample_class": "bsa",
138
+ "membrane": "PES",
139
+ "mwco_kg_mol": 30,
140
+ "pore_size_m": null,
141
+ "feed_volume_m3": 0.001,
142
+ "modules": 1,
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+ "initial_concentration_kg_m3": 1.0,
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+ "feed_pressure_gauge_pa": 300000.0,
145
+ "temperature_k": 293.15,
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+ "concentration_factor": 20,
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+ "time_s": 1500.0,
148
+ "average_permeate_m3_s": 6.333333333333332e-07,
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+ "direct_recovery_fraction": 0.96,
150
+ "rinse_volume_m3": 2.5e-05,
151
+ "rinse_recovery_comparator": "=",
152
+ "rinse_recovery_fraction": 0.99,
153
+ "source": "https://jp-sartorius.jp/application/files/6317/2719/6176/Manual_Vivaflow50_200_SLU6097-e231111.pdf",
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+ "source_page": 37,
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+ "evidence": "measured_manufacturer_typical_performance_NOT_sieving_curve"
156
+ },
157
+ {
158
+ "reference_id": "vf200_08",
159
+ "sample_class": "bsa",
160
+ "membrane": "RC",
161
+ "mwco_kg_mol": 30,
162
+ "pore_size_m": null,
163
+ "feed_volume_m3": 0.001,
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+ "modules": 1,
165
+ "initial_concentration_kg_m3": 1.0,
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+ "feed_pressure_gauge_pa": 300000.0,
167
+ "temperature_k": 293.15,
168
+ "concentration_factor": 20,
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+ "time_s": 1200.0,
170
+ "average_permeate_m3_s": 8.000000000000001e-07,
171
+ "direct_recovery_fraction": 0.96,
172
+ "rinse_volume_m3": 2.5e-05,
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+ "rinse_recovery_comparator": ">",
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+ "rinse_recovery_fraction": 0.99,
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+ "source": "https://jp-sartorius.jp/application/files/6317/2719/6176/Manual_Vivaflow50_200_SLU6097-e231111.pdf",
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+ "source_page": 37,
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+ "evidence": "measured_manufacturer_typical_performance_NOT_sieving_curve"
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+ },
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+ {
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+ "reference_id": "vf200_09",
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+ "sample_class": "bsa",
182
+ "membrane": "PES",
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+ "mwco_kg_mol": 50,
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+ "pore_size_m": null,
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+ "feed_volume_m3": 0.001,
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+ "modules": 1,
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+ "initial_concentration_kg_m3": 1.0,
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+ "feed_pressure_gauge_pa": 300000.0,
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+ "temperature_k": 293.15,
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+ "concentration_factor": 20,
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+ "time_s": 1320.0,
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+ "average_permeate_m3_s": 7.166666666666665e-07,
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+ "direct_recovery_fraction": 0.96,
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+ "rinse_volume_m3": 2.5e-05,
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+ "rinse_recovery_comparator": "=",
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+ "rinse_recovery_fraction": 0.98,
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+ "source": "https://jp-sartorius.jp/application/files/6317/2719/6176/Manual_Vivaflow50_200_SLU6097-e231111.pdf",
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+ "source_page": 37,
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+ "evidence": "measured_manufacturer_typical_performance_NOT_sieving_curve"
200
+ },
201
+ {
202
+ "reference_id": "vf200_10",
203
+ "sample_class": "gamma_globulins",
204
+ "membrane": "PES",
205
+ "mwco_kg_mol": 100,
206
+ "pore_size_m": null,
207
+ "feed_volume_m3": 0.001,
208
+ "modules": 1,
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+ "initial_concentration_kg_m3": 1.0,
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+ "feed_pressure_gauge_pa": 300000.0,
211
+ "temperature_k": 293.15,
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+ "concentration_factor": 20,
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+ "time_s": 3240.0,
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+ "average_permeate_m3_s": 3e-07,
215
+ "direct_recovery_fraction": 0.96,
216
+ "rinse_volume_m3": 2.5e-05,
217
+ "rinse_recovery_comparator": "=",
218
+ "rinse_recovery_fraction": 0.99,
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+ "source": "https://jp-sartorius.jp/application/files/6317/2719/6176/Manual_Vivaflow50_200_SLU6097-e231111.pdf",
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+ "source_page": 37,
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+ "evidence": "measured_manufacturer_typical_performance_NOT_sieving_curve"
222
+ },
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+ {
224
+ "reference_id": "vf200_11",
225
+ "sample_class": "gamma_globulins",
226
+ "membrane": "RC",
227
+ "mwco_kg_mol": 100,
228
+ "pore_size_m": null,
229
+ "feed_volume_m3": 0.001,
230
+ "modules": 1,
231
+ "initial_concentration_kg_m3": 1.0,
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+ "feed_pressure_gauge_pa": 300000.0,
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+ "temperature_k": 293.15,
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+ "concentration_factor": 20,
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+ "time_s": 2700.0,
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+ "average_permeate_m3_s": 3.5e-07,
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+ "direct_recovery_fraction": 0.96,
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+ "rinse_volume_m3": 2.5e-05,
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+ "rinse_recovery_comparator": "=",
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+ "rinse_recovery_fraction": 0.99,
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+ "source": "https://jp-sartorius.jp/application/files/6317/2719/6176/Manual_Vivaflow50_200_SLU6097-e231111.pdf",
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+ "source_page": 37,
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+ "evidence": "measured_manufacturer_typical_performance_NOT_sieving_curve"
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+ },
245
+ {
246
+ "reference_id": "vf200_12",
247
+ "sample_class": "yeast",
248
+ "membrane": "PES",
249
+ "mwco_kg_mol": null,
250
+ "pore_size_m": 2e-07,
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+ "feed_volume_m3": 0.001,
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+ "modules": 1,
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+ "initial_concentration_kg_m3": 1.0,
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+ "feed_pressure_gauge_pa": 300000.0,
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+ "temperature_k": 293.15,
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+ "concentration_factor": 20,
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+ "time_s": 660.0,
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+ "average_permeate_m3_s": 1.433333333333333e-06,
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+ "direct_recovery_fraction": 0.92,
260
+ "rinse_volume_m3": 2.5e-05,
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+ "rinse_recovery_comparator": "=",
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+ "rinse_recovery_fraction": 0.98,
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+ "source": "https://jp-sartorius.jp/application/files/6317/2719/6176/Manual_Vivaflow50_200_SLU6097-e231111.pdf",
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+ "source_page": 37,
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+ "evidence": "measured_manufacturer_typical_performance_NOT_sieving_curve"
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+ },
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+ {
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+ "reference_id": "vf200_13",
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+ "sample_class": "bsa",
270
+ "membrane": "PES",
271
+ "mwco_kg_mol": 10,
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+ "pore_size_m": null,
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+ "feed_volume_m3": 0.001,
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+ "modules": 1,
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+ "initial_concentration_kg_m3": 0.001,
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+ "feed_pressure_gauge_pa": 300000.0,
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+ "temperature_k": 293.15,
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+ "concentration_factor": 20,
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+ "time_s": 1080.0,
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+ "average_permeate_m3_s": 8.666666666666666e-07,
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+ "direct_recovery_fraction": 0.9,
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+ "rinse_volume_m3": 2.5e-05,
283
+ "rinse_recovery_comparator": "=",
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+ "rinse_recovery_fraction": 0.98,
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+ "source": "https://jp-sartorius.jp/application/files/6317/2719/6176/Manual_Vivaflow50_200_SLU6097-e231111.pdf",
286
+ "source_page": 38,
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+ "evidence": "measured_manufacturer_typical_performance_NOT_sieving_curve"
288
+ },
289
+ {
290
+ "reference_id": "vf200_14",
291
+ "sample_class": "bsa",
292
+ "membrane": "PES",
293
+ "mwco_kg_mol": 10,
294
+ "pore_size_m": null,
295
+ "feed_volume_m3": 0.001,
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+ "modules": 1,
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+ "initial_concentration_kg_m3": 0.01,
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+ "feed_pressure_gauge_pa": 300000.0,
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+ "temperature_k": 293.15,
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+ "concentration_factor": 20,
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+ "time_s": 1200.0,
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+ "average_permeate_m3_s": 7.833333333333333e-07,
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+ "direct_recovery_fraction": 0.92,
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+ "rinse_volume_m3": 2.5e-05,
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+ "rinse_recovery_comparator": "=",
306
+ "rinse_recovery_fraction": 0.98,
307
+ "source": "https://jp-sartorius.jp/application/files/6317/2719/6176/Manual_Vivaflow50_200_SLU6097-e231111.pdf",
308
+ "source_page": 38,
309
+ "evidence": "measured_manufacturer_typical_performance_NOT_sieving_curve"
310
+ },
311
+ {
312
+ "reference_id": "vf200_15",
313
+ "sample_class": "bsa",
314
+ "membrane": "PES",
315
+ "mwco_kg_mol": 10,
316
+ "pore_size_m": null,
317
+ "feed_volume_m3": 0.001,
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+ "modules": 1,
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+ "initial_concentration_kg_m3": 0.1,
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+ "feed_pressure_gauge_pa": 300000.0,
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+ "temperature_k": 293.15,
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+ "concentration_factor": 20,
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+ "time_s": 1260.0,
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+ "average_permeate_m3_s": 7.499999999999999e-07,
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+ "direct_recovery_fraction": 0.94,
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+ "rinse_volume_m3": 2.5e-05,
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+ "rinse_recovery_comparator": "=",
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+ "rinse_recovery_fraction": 0.99,
329
+ "source": "https://jp-sartorius.jp/application/files/6317/2719/6176/Manual_Vivaflow50_200_SLU6097-e231111.pdf",
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+ "source_page": 38,
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+ "evidence": "measured_manufacturer_typical_performance_NOT_sieving_curve"
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+ },
333
+ {
334
+ "reference_id": "vf200_16",
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+ "sample_class": "bsa",
336
+ "membrane": "PES",
337
+ "mwco_kg_mol": 10,
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+ "pore_size_m": null,
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+ "feed_volume_m3": 0.005,
340
+ "modules": 2,
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+ "initial_concentration_kg_m3": 1.0,
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+ "feed_pressure_gauge_pa": 300000.0,
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+ "temperature_k": 293.15,
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+ "concentration_factor": 20,
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+ "time_s": 4020.0,
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+ "average_permeate_m3_s": 1.1666666666666666e-06,
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+ "direct_recovery_fraction": 0.97,
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+ "rinse_volume_m3": 2.5e-05,
349
+ "rinse_recovery_comparator": ">",
350
+ "rinse_recovery_fraction": 0.99,
351
+ "source": "https://jp-sartorius.jp/application/files/6317/2719/6176/Manual_Vivaflow50_200_SLU6097-e231111.pdf",
352
+ "source_page": 38,
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+ "evidence": "measured_manufacturer_typical_performance_NOT_sieving_curve"
354
+ }
355
+ ]
356
+ }
assets/reactions/sartorius_vivaflow200_filtration_library/templates.json ADDED
The diff for this file is too large to render. See raw diff
 
assets/reactions/sartorius_vivaflow200_filtration_library/说明.md ADDED
@@ -0,0 +1,13 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # Vivaflow200 参考与条件输出库
2
+
3
+ 适用资产：`instrument.sartorius_vivaflow200`（CHEM-030）。
4
+
5
+ 60条蛋白质来自 UniProt 2026_03 的审阅条目、蛋白层级证据和精确 Chain 注释。每条保留原始序列、物种、登录号、链边界、原文件 SHA256、版本及链接。依据 UniProt CC-BY-4.0 许可署名；来源与许可见各条目。
6
+
7
+ 链摩尔质量由 RDKit 根据未修饰氨基酸链计算，单位 kg/mol（数值等于 kDa）。这不是质量实测值，不包括翻译后修饰、二硫键质量修正、聚集或寡聚结构，不能代替水动力尺寸或真实膜筛分曲线。
8
+
9
+ 另存16条2023厂家性能表条件，只有BSA、溶菌酶、γ球蛋白与酵母四个样品类别。保存膜材、MWCO/孔径、体积、浓度、温度、入口压力、平均透过流量和直接/冲洗回收率，严格保留“>99%”。其中一条为双膜盒5L处理、一条为0.2µm酵母过滤，均不代表本运行层已支持。厂家未明确溶菌酶物种，鸡卵清序列仅作类别关联。
10
+
11
+ 没有取得50种物质在本机的实测截留/污染曲线。运行层的筛分、膜渗透、浓差极化、吸附和污染参数均为宿主显式假设；厂家平均流率和回收率没有冒充瞬时膜常数。输出为有来源物质身份上的条件模型，而非实测过滤预测。
12
+
13
+ 验证：`verify_templates.py` 比较原始注释及哈希、以氨基酸组成独立复算链质量，并核对厂家原PDF数值行。公开作者来源、版本冲突及直连403的地区替代获取路径见本台 `source_evidence.json`。
assets/reactions/spectral_library/compounds.json ADDED
@@ -0,0 +1,2993 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+ "class": "alcohol",
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+ "cas": "67-63-0",
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+ "nist_id": "C67630",
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+ "iupac_name": "propan-2-ol",
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+ "class": "alcohol",
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+ "cas": "71-36-3",
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+ "nist_id": "C71363",
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+ "name_en": "2-butanol",
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+ "name_zh": "2-丁醇",
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+ "class": "alcohol",
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+ "cas": "78-92-2",
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+ "nist_id": "C78922",
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+ "nist_name": "2-Butanol",
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+ "pubchem_cid": 6568,
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+ "iupac_name": "butan-2-ol",
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+ "formula": "C4H10O",
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+ "formula_nist": "C4H10O",
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+ "formula_cross_check": true,
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+ "molar_mass_g_mol": 74.12,
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+ "xlogp": 0.6,
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+ "phase_change": "NIST Chemistry WebBook (Mask=4)"
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+ "tert_butanol": {
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+ "name_en": "2-methyl-2-propanol",
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+ "name_zh": "叔丁醇",
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+ "class": "alcohol",
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+ "cas": "75-65-0",
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+ "nist_id": "C75650",
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+ "nist_name": "2-Propanol, 2-methyl-",
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+ "pubchem_cid": 6386,
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+ "iupac_name": "2-methylpropan-2-ol",
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+ "formula": "C4H10O",
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+ "formula_nist": "C4H10O",
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+ "formula_cross_check": true,
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+ "molar_mass_g_mol": 74.12,
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+ "smiles": "CC(C)(C)O",
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+ "xlogp": 0.5,
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+ "boiling_point_K": 355.5,
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+ "melting_point_K": 298.3,
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+ "n_carbon": 4,
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+ "tertiary_OH": -0.25
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+ "identity": "PubChem PUG REST (CAS lookup)",
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+ "phase_change": "NIST Chemistry WebBook (Mask=4)"
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+ }
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+ },
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+ "isobutanol": {
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+ "id": "isobutanol",
225
+ "name_en": "2-methyl-1-propanol",
226
+ "name_zh": "异丁醇",
227
+ "class": "alcohol",
228
+ "cas": "78-83-1",
229
+ "nist_id": "C78831",
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+ "nist_name": "1-Propanol, 2-methyl-",
231
+ "pubchem_cid": 6560,
232
+ "iupac_name": "2-methylpropan-1-ol",
233
+ "formula": "C4H10O",
234
+ "formula_nist": "C4H10O",
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+ "formula_cross_check": true,
236
+ "molar_mass_g_mol": 74.12,
237
+ "smiles": "CC(C)CO",
238
+ "xlogp": 0.8,
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+ "boiling_point_K": 380.8,
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+ "melting_point_K": 165.15,
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+ "n_carbon": 4,
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+ "primary_OH": -0.6
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+ "identity": "PubChem PUG REST (CAS lookup)",
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+ "phase_change": "NIST Chemistry WebBook (Mask=4)"
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+ }
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+ },
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+ "isoamyl_alcohol": {
255
+ "id": "isoamyl_alcohol",
256
+ "name_en": "3-methyl-1-butanol",
257
+ "name_zh": "异戊醇",
258
+ "class": "alcohol",
259
+ "cas": "123-51-3",
260
+ "nist_id": "C123513",
261
+ "nist_name": "1-Butanol, 3-methyl-",
262
+ "pubchem_cid": 31260,
263
+ "iupac_name": "3-methylbutan-1-ol",
264
+ "formula": "C5H12O",
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+ "formula_nist": "C5H12O",
266
+ "formula_cross_check": true,
267
+ "molar_mass_g_mol": 88.15,
268
+ "smiles": "CC(C)CCO",
269
+ "xlogp": 1.2,
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+ "sources": {
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+ "phase_change": "NIST Chemistry WebBook (Mask=4)"
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+ }
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+ },
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+ "pentan_1_ol": {
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+ "id": "pentan_1_ol",
287
+ "name_en": "1-pentanol",
288
+ "name_zh": "正戊醇",
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+ "class": "alcohol",
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+ "cas": "71-41-0",
291
+ "nist_id": "C71410",
292
+ "nist_name": "1-Pentanol",
293
+ "pubchem_cid": 6276,
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+ "iupac_name": "pentan-1-ol",
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+ "formula": "C5H12O",
296
+ "formula_nist": "C5H12O",
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+ "formula_cross_check": true,
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+ "molar_mass_g_mol": 88.15,
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+ "smiles": "CCCCCO",
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+ "melting_point_K": 194.35,
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+ "identity": "PubChem PUG REST (CAS lookup)",
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+ "phase_change": "NIST Chemistry WebBook (Mask=4)"
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+ }
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+ },
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+ "hexan_1_ol": {
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+ "id": "hexan_1_ol",
318
+ "name_en": "1-hexanol",
319
+ "name_zh": "正己醇",
320
+ "class": "alcohol",
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+ "cas": "111-27-3",
322
+ "nist_id": "C111273",
323
+ "nist_name": "1-Hexanol",
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+ "pubchem_cid": 8103,
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+ "iupac_name": "hexan-1-ol",
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+ "formula": "C6H14O",
327
+ "formula_nist": "C6H14O",
328
+ "formula_cross_check": true,
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+ "molar_mass_g_mol": 102.17,
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+ "smiles": "CCCCCCO",
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+ "melting_point_K": 225.0,
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343
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344
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345
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349
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350
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351
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352
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353
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354
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356
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358
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361
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365
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370
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371
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373
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374
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375
+ "phase_change": "NIST Chemistry WebBook (Mask=4)"
376
+ }
377
+ },
378
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379
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380
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382
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383
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384
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385
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386
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387
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389
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390
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399
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400
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402
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405
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406
+ "phase_change": "NIST Chemistry WebBook (Mask=4)"
407
+ }
408
+ },
409
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411
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412
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413
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414
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415
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416
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417
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418
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419
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420
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421
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423
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434
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435
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436
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437
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438
+ "phase_change": "NIST Chemistry WebBook (Mask=4)"
439
+ }
440
+ },
441
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442
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443
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444
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445
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446
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447
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448
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449
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450
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451
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452
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453
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454
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455
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465
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466
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467
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469
+ "phase_change": "NIST Chemistry WebBook (Mask=4)"
470
+ }
471
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472
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473
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474
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475
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476
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477
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478
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479
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480
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481
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482
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483
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485
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486
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488
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490
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495
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501
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502
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503
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504
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506
+ "name_en": "menthol",
507
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508
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509
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510
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511
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512
+ "pubchem_cid": 1254,
513
+ "iupac_name": "5-methyl-2-propan-2-ylcyclohexan-1-ol",
514
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515
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516
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517
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518
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520
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521
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522
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523
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525
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526
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532
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533
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534
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535
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537
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538
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539
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540
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541
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542
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543
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544
+ "iupac_name": "formic acid",
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546
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547
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548
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549
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553
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559
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563
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564
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565
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566
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568
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569
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570
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571
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573
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574
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575
+ "iupac_name": "acetic acid",
576
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577
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578
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580
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596
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597
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598
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601
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602
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603
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606
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608
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609
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610
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611
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623
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625
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627
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628
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629
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630
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631
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632
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633
+ "name_zh": "丁酸",
634
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635
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637
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638
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639
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641
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642
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644
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660
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661
+ },
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664
+ "name_en": "hexanoic acid",
665
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666
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667
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668
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669
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670
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671
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672
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673
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674
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675
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676
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680
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688
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691
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692
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693
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695
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696
+ "name_en": "lactic acid",
697
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698
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699
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700
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701
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702
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703
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704
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705
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706
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707
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720
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721
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722
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724
+ "phase_change": "NIST Chemistry WebBook (Mask=4)"
725
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726
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727
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728
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729
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730
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731
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732
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733
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734
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735
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736
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737
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738
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739
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740
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744
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745
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750
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751
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752
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753
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754
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755
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756
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757
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758
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760
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761
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762
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763
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764
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765
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766
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767
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768
+ "iupac_name": "2-hydroxybenzoic acid",
769
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770
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771
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772
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773
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777
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783
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785
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786
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787
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788
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789
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790
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791
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792
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793
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794
+ "name_en": "acetic anhydride",
795
+ "name_zh": "乙酸酐",
796
+ "class": "anhydride",
797
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798
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799
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800
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801
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802
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803
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804
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806
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810
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817
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818
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819
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820
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821
+ "phase_change": "NIST Chemistry WebBook (Mask=4)"
822
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823
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824
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825
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826
+ "name_en": "methyl formate",
827
+ "name_zh": "甲酸甲酯",
828
+ "class": "ester",
829
+ "cas": "107-31-3",
830
+ "nist_id": "C107313",
831
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832
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833
+ "iupac_name": "methyl formate",
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835
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842
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849
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850
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851
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852
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853
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854
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855
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856
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858
+ "name_en": "ethyl formate",
859
+ "name_zh": "甲酸乙酯",
860
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861
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862
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863
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864
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865
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866
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1893
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1894
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1896
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1900
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1902
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1903
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1904
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1905
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1906
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1907
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1908
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1909
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1910
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1911
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1912
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1913
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1914
+ "nist_name": "Naphthalene",
1915
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1916
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1917
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1918
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1919
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1920
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1921
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1922
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1923
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1924
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1925
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1926
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1927
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1928
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1929
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1930
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1931
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1932
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1933
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1934
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1935
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1936
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1937
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1938
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1939
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1940
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1941
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1942
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1943
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1944
+ "nist_name": "Phenol",
1945
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1946
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1947
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1948
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1949
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1950
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1951
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1952
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1953
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1954
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1955
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1956
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1957
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1958
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1959
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1960
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1961
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1962
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1963
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1964
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1965
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1966
+ }
1967
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1968
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1969
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1970
+ "name_en": "eugenol",
1971
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1972
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1973
+ "cas": "97-53-0",
1974
+ "nist_id": "C97530",
1975
+ "nist_name": "Eugenol",
1976
+ "pubchem_cid": 3314,
1977
+ "iupac_name": "2-methoxy-4-prop-2-enylphenol",
1978
+ "formula": "C10H12O2",
1979
+ "formula_nist": "C10H12O2",
1980
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1981
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1982
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1983
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1984
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1985
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1986
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1987
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1988
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1989
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1990
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1991
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1992
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1993
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1994
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1995
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1996
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1997
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1998
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1999
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2000
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2001
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2002
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2003
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2004
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2005
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2006
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2007
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2008
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2009
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2010
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2011
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2012
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2013
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2014
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2015
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2016
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2018
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2019
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2020
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2021
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2022
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2023
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2024
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2025
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2026
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2027
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2028
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2029
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2030
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2031
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2032
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2033
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2034
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2035
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2036
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2037
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2038
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2039
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2040
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2041
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2042
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2043
+ "iupac_name": "aniline",
2044
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2045
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2046
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2047
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2048
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2049
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2050
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2051
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2052
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2053
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2054
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2055
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2056
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2057
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2058
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2059
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2060
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2061
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2062
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2063
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2064
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2065
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2066
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2067
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2068
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2069
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2070
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2071
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2072
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2073
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2074
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2075
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2076
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2077
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2078
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2079
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2080
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2081
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2082
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2083
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2088
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2089
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2090
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2091
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2092
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2094
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2095
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2096
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2097
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2098
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2099
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2100
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2101
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2102
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2103
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2104
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2105
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2106
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2107
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2108
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2109
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2110
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2111
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2112
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2113
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2114
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2115
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2116
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2120
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2122
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2123
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2125
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2126
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2127
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2128
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2129
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2130
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2131
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2132
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2133
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2134
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2135
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2136
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2137
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2138
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2139
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2140
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2141
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2142
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2143
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2146
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2150
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2151
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2152
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2153
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2154
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2155
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2156
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2157
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2158
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2159
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2160
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2161
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2162
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2163
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2164
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2165
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2166
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2167
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2168
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2169
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2170
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2171
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2172
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2173
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2174
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2184
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2185
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2186
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2187
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2188
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2189
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2190
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2191
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2192
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2193
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2194
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2195
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2196
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2197
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2198
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2199
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2200
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2201
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2202
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2203
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2205
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2208
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2216
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2218
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2219
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2220
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2221
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2222
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2223
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2224
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2225
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2226
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2227
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2228
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2229
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2230
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2231
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2232
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2233
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2234
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2246
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2247
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2249
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2250
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2251
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2252
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2253
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2254
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2255
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2256
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2257
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2258
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2259
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2260
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2261
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2262
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2263
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2264
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2266
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2267
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2277
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2278
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2280
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2281
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2282
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2285
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2286
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2287
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2288
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2289
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2290
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2291
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2292
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2293
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2294
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2295
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2297
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2298
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2308
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2309
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2311
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2312
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2313
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2314
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2315
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2316
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2317
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2318
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2319
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2320
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2321
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2322
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2323
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2324
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2325
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2326
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2339
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2340
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2342
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2343
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2344
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2345
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2346
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2347
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2348
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2349
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2350
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2351
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2352
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2353
+ "pubchem_cid": 11,
2354
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2355
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2356
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2357
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2358
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2359
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2360
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2373
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2374
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2375
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2376
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2377
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2378
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2379
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2380
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2381
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2382
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2383
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2384
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2385
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2386
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2387
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+ "identity": "PubChem PUG REST (CAS lookup)",
2922
+ "phase_change": "NIST Chemistry WebBook (Mask=4)"
2923
+ }
2924
+ },
2925
+ "paracetamol": {
2926
+ "id": "paracetamol",
2927
+ "name_en": "acetaminophen",
2928
+ "name_zh": "对乙酰氨基酚",
2929
+ "class": "pharmaceutical",
2930
+ "cas": "103-90-2",
2931
+ "nist_id": "C103902",
2932
+ "nist_name": "Acetaminophen",
2933
+ "pubchem_cid": 1983,
2934
+ "iupac_name": "N-(4-hydroxyphenyl)acetamide",
2935
+ "formula": "C8H9NO2",
2936
+ "formula_nist": "C8H9NO2",
2937
+ "formula_cross_check": true,
2938
+ "molar_mass_g_mol": 151.16,
2939
+ "smiles": "CC(=O)NC1=CC=C(C=C1)O",
2940
+ "xlogp": 0.5,
2941
+ "boiling_point_K": null,
2942
+ "melting_point_K": 441.2,
2943
+ "effective_carbon_number": {
2944
+ "ecn": 5.8,
2945
+ "n_carbon": 8,
2946
+ "contributions": {
2947
+ "aliphatic_C": 1.0,
2948
+ "carbonyl_C": 0.0,
2949
+ "amide_N": -0.6,
2950
+ "aromatic_C": 6.0,
2951
+ "phenol_OH": -0.6
2952
+ }
2953
+ },
2954
+ "sources": {
2955
+ "identity": "PubChem PUG REST (CAS lookup)",
2956
+ "phase_change": "NIST Chemistry WebBook (Mask=4)"
2957
+ }
2958
+ },
2959
+ "ibuprofen": {
2960
+ "id": "ibuprofen",
2961
+ "name_en": "ibuprofen",
2962
+ "name_zh": "布洛芬",
2963
+ "class": "pharmaceutical",
2964
+ "cas": "15687-27-1",
2965
+ "nist_id": "C15687271",
2966
+ "nist_name": "Ibuprofen",
2967
+ "pubchem_cid": 3672,
2968
+ "iupac_name": "2-[4-(2-methylpropyl)phenyl]propanoic acid",
2969
+ "formula": "C13H18O2",
2970
+ "formula_nist": "C13H18O2",
2971
+ "formula_cross_check": true,
2972
+ "molar_mass_g_mol": 206.28,
2973
+ "smiles": "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O",
2974
+ "xlogp": 3.5,
2975
+ "boiling_point_K": null,
2976
+ "melting_point_K": null,
2977
+ "effective_carbon_number": {
2978
+ "ecn": 11.4,
2979
+ "n_carbon": 13,
2980
+ "contributions": {
2981
+ "aliphatic_C": 6.0,
2982
+ "aromatic_C": 6.0,
2983
+ "carbonyl_C": 0.0,
2984
+ "acid_OH": -0.6
2985
+ }
2986
+ },
2987
+ "sources": {
2988
+ "identity": "PubChem PUG REST (CAS lookup)",
2989
+ "phase_change": "NIST Chemistry WebBook (Mask=4)"
2990
+ }
2991
+ }
2992
+ }
2993
+ }
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1
+ {
2
+ "schema_version": "1.0.0",
3
+ "built_from": "references/spectral_raw (fetch_sources.py)",
4
+ "n_compounds": 95,
5
+ "compounds": {
6
+ "methanol": {
7
+ "xlogp": -0.5,
8
+ "reversed_phase_C18": {
9
+ "k_estimate": 0.237,
10
+ "predicted_retention_min": 1.86,
11
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
12
+ "evidence": "derived_assumption"
13
+ },
14
+ "uv_detection_candidates_nm": [],
15
+ "default_detection_nm": 210.0,
16
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
17
+ },
18
+ "ethanol": {
19
+ "xlogp": -0.1,
20
+ "reversed_phase_C18": {
21
+ "k_estimate": 0.394,
22
+ "predicted_retention_min": 2.09,
23
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
24
+ "evidence": "derived_assumption"
25
+ },
26
+ "uv_detection_candidates_nm": [],
27
+ "default_detection_nm": 210.0,
28
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
29
+ },
30
+ "propan_1_ol": {
31
+ "xlogp": 0.3,
32
+ "reversed_phase_C18": {
33
+ "k_estimate": 0.653,
34
+ "predicted_retention_min": 2.48,
35
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
36
+ "evidence": "derived_assumption"
37
+ },
38
+ "uv_detection_candidates_nm": [
39
+ 210
40
+ ],
41
+ "default_detection_nm": 254.0,
42
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
43
+ },
44
+ "propan_2_ol": {
45
+ "xlogp": 0.3,
46
+ "reversed_phase_C18": {
47
+ "k_estimate": 0.653,
48
+ "predicted_retention_min": 2.48,
49
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
50
+ "evidence": "derived_assumption"
51
+ },
52
+ "uv_detection_candidates_nm": [
53
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54
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55
+ 400
56
+ ],
57
+ "default_detection_nm": 254.0,
58
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
59
+ },
60
+ "butan_1_ol": {
61
+ "xlogp": 0.9,
62
+ "reversed_phase_C18": {
63
+ "k_estimate": 1.396,
64
+ "predicted_retention_min": 3.59,
65
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
66
+ "evidence": "derived_assumption"
67
+ },
68
+ "uv_detection_candidates_nm": [],
69
+ "default_detection_nm": 210.0,
70
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
71
+ },
72
+ "butan_2_ol": {
73
+ "xlogp": 0.6,
74
+ "reversed_phase_C18": {
75
+ "k_estimate": 0.955,
76
+ "predicted_retention_min": 2.93,
77
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
78
+ "evidence": "derived_assumption"
79
+ },
80
+ "uv_detection_candidates_nm": [],
81
+ "default_detection_nm": 210.0,
82
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
83
+ },
84
+ "tert_butanol": {
85
+ "xlogp": 0.5,
86
+ "reversed_phase_C18": {
87
+ "k_estimate": 0.841,
88
+ "predicted_retention_min": 2.76,
89
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
90
+ "evidence": "derived_assumption"
91
+ },
92
+ "uv_detection_candidates_nm": [],
93
+ "default_detection_nm": 210.0,
94
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
95
+ },
96
+ "isobutanol": {
97
+ "xlogp": 0.8,
98
+ "reversed_phase_C18": {
99
+ "k_estimate": 1.23,
100
+ "predicted_retention_min": 3.35,
101
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
102
+ "evidence": "derived_assumption"
103
+ },
104
+ "uv_detection_candidates_nm": [],
105
+ "default_detection_nm": 210.0,
106
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
107
+ },
108
+ "isoamyl_alcohol": {
109
+ "xlogp": 1.2,
110
+ "reversed_phase_C18": {
111
+ "k_estimate": 2.042,
112
+ "predicted_retention_min": 4.56,
113
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
114
+ "evidence": "derived_assumption"
115
+ },
116
+ "uv_detection_candidates_nm": [],
117
+ "default_detection_nm": 210.0,
118
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
119
+ },
120
+ "pentan_1_ol": {
121
+ "xlogp": 1.6,
122
+ "reversed_phase_C18": {
123
+ "k_estimate": 3.388,
124
+ "predicted_retention_min": 6.58,
125
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
126
+ "evidence": "derived_assumption"
127
+ },
128
+ "uv_detection_candidates_nm": [],
129
+ "default_detection_nm": 210.0,
130
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
131
+ },
132
+ "hexan_1_ol": {
133
+ "xlogp": 2,
134
+ "reversed_phase_C18": {
135
+ "k_estimate": 5.623,
136
+ "predicted_retention_min": 9.94,
137
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
138
+ "evidence": "derived_assumption"
139
+ },
140
+ "uv_detection_candidates_nm": [],
141
+ "default_detection_nm": 210.0,
142
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
143
+ },
144
+ "octan_1_ol": {
145
+ "xlogp": 3,
146
+ "reversed_phase_C18": {
147
+ "k_estimate": 19.953,
148
+ "predicted_retention_min": 31.43,
149
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
150
+ "evidence": "derived_assumption"
151
+ },
152
+ "uv_detection_candidates_nm": [],
153
+ "default_detection_nm": 210.0,
154
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
155
+ },
156
+ "cyclohexanol": {
157
+ "xlogp": 1.2,
158
+ "reversed_phase_C18": {
159
+ "k_estimate": 2.042,
160
+ "predicted_retention_min": 4.56,
161
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
162
+ "evidence": "derived_assumption"
163
+ },
164
+ "uv_detection_candidates_nm": [],
165
+ "default_detection_nm": 210.0,
166
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
167
+ },
168
+ "benzyl_alcohol": {
169
+ "xlogp": 1.1,
170
+ "reversed_phase_C18": {
171
+ "k_estimate": 1.799,
172
+ "predicted_retention_min": 4.2,
173
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
174
+ "evidence": "derived_assumption"
175
+ },
176
+ "uv_detection_candidates_nm": [],
177
+ "default_detection_nm": 210.0,
178
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
179
+ },
180
+ "ethylene_glycol": {
181
+ "xlogp": -1.4,
182
+ "reversed_phase_C18": {
183
+ "k_estimate": 0.076,
184
+ "predicted_retention_min": 1.61,
185
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
186
+ "evidence": "derived_assumption"
187
+ },
188
+ "uv_detection_candidates_nm": [],
189
+ "default_detection_nm": 210.0,
190
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
191
+ },
192
+ "glycerol": {
193
+ "xlogp": -1.8,
194
+ "reversed_phase_C18": {
195
+ "k_estimate": 0.046,
196
+ "predicted_retention_min": 1.57,
197
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
198
+ "evidence": "derived_assumption"
199
+ },
200
+ "uv_detection_candidates_nm": [],
201
+ "default_detection_nm": 210.0,
202
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
203
+ },
204
+ "menthol": {
205
+ "xlogp": 3,
206
+ "reversed_phase_C18": {
207
+ "k_estimate": 19.953,
208
+ "predicted_retention_min": 31.43,
209
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
210
+ "evidence": "derived_assumption"
211
+ },
212
+ "uv_detection_candidates_nm": [],
213
+ "default_detection_nm": 210.0,
214
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
215
+ },
216
+ "formic_acid": {
217
+ "xlogp": -0.2,
218
+ "reversed_phase_C18": {
219
+ "k_estimate": 0.347,
220
+ "predicted_retention_min": 2.02,
221
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
222
+ "evidence": "derived_assumption"
223
+ },
224
+ "uv_detection_candidates_nm": [],
225
+ "default_detection_nm": 210.0,
226
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
227
+ },
228
+ "acetic_acid": {
229
+ "xlogp": -0.2,
230
+ "reversed_phase_C18": {
231
+ "k_estimate": 0.347,
232
+ "predicted_retention_min": 2.02,
233
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
234
+ "evidence": "derived_assumption"
235
+ },
236
+ "uv_detection_candidates_nm": [
237
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238
+ 212,
239
+ 213,
240
+ 214,
241
+ 223
242
+ ],
243
+ "default_detection_nm": 254.0,
244
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
245
+ },
246
+ "propanoic_acid": {
247
+ "xlogp": 0.3,
248
+ "reversed_phase_C18": {
249
+ "k_estimate": 0.653,
250
+ "predicted_retention_min": 2.48,
251
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
252
+ "evidence": "derived_assumption"
253
+ },
254
+ "uv_detection_candidates_nm": [],
255
+ "default_detection_nm": 210.0,
256
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
257
+ },
258
+ "butanoic_acid": {
259
+ "xlogp": 0.8,
260
+ "reversed_phase_C18": {
261
+ "k_estimate": 1.23,
262
+ "predicted_retention_min": 3.35,
263
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
264
+ "evidence": "derived_assumption"
265
+ },
266
+ "uv_detection_candidates_nm": [],
267
+ "default_detection_nm": 210.0,
268
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
269
+ },
270
+ "hexanoic_acid": {
271
+ "xlogp": 1.9,
272
+ "reversed_phase_C18": {
273
+ "k_estimate": 4.955,
274
+ "predicted_retention_min": 8.93,
275
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
276
+ "evidence": "derived_assumption"
277
+ },
278
+ "uv_detection_candidates_nm": [],
279
+ "default_detection_nm": 210.0,
280
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
281
+ },
282
+ "lactic_acid": {
283
+ "xlogp": -0.7,
284
+ "reversed_phase_C18": {
285
+ "k_estimate": 0.184,
286
+ "predicted_retention_min": 1.78,
287
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
288
+ "evidence": "derived_assumption"
289
+ },
290
+ "uv_detection_candidates_nm": [],
291
+ "default_detection_nm": 210.0,
292
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
293
+ },
294
+ "benzoic_acid": {
295
+ "xlogp": 1.9,
296
+ "reversed_phase_C18": {
297
+ "k_estimate": 4.955,
298
+ "predicted_retention_min": 8.93,
299
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
300
+ "evidence": "derived_assumption"
301
+ },
302
+ "uv_detection_candidates_nm": [
303
+ 217,
304
+ 230,
305
+ 231,
306
+ 250,
307
+ 273
308
+ ],
309
+ "default_detection_nm": 254.0,
310
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
311
+ },
312
+ "salicylic_acid": {
313
+ "xlogp": 2.3,
314
+ "reversed_phase_C18": {
315
+ "k_estimate": 8.222,
316
+ "predicted_retention_min": 13.83,
317
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
318
+ "evidence": "derived_assumption"
319
+ },
320
+ "uv_detection_candidates_nm": [
321
+ 247,
322
+ 260,
323
+ 302,
324
+ 303,
325
+ 313
326
+ ],
327
+ "default_detection_nm": 254.0,
328
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
329
+ },
330
+ "acetic_anhydride": {
331
+ "xlogp": -0.1,
332
+ "reversed_phase_C18": {
333
+ "k_estimate": 0.394,
334
+ "predicted_retention_min": 2.09,
335
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
336
+ "evidence": "derived_assumption"
337
+ },
338
+ "uv_detection_candidates_nm": [],
339
+ "default_detection_nm": 210.0,
340
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
341
+ },
342
+ "methyl_formate": {
343
+ "xlogp": 0,
344
+ "reversed_phase_C18": {
345
+ "k_estimate": 0.447,
346
+ "predicted_retention_min": 2.17,
347
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
348
+ "evidence": "derived_assumption"
349
+ },
350
+ "uv_detection_candidates_nm": [],
351
+ "default_detection_nm": 210.0,
352
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
353
+ },
354
+ "ethyl_formate": {
355
+ "xlogp": 0.5,
356
+ "reversed_phase_C18": {
357
+ "k_estimate": 0.841,
358
+ "predicted_retention_min": 2.76,
359
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
360
+ "evidence": "derived_assumption"
361
+ },
362
+ "uv_detection_candidates_nm": [],
363
+ "default_detection_nm": 210.0,
364
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
365
+ },
366
+ "methyl_acetate": {
367
+ "xlogp": 0.2,
368
+ "reversed_phase_C18": {
369
+ "k_estimate": 0.575,
370
+ "predicted_retention_min": 2.36,
371
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
372
+ "evidence": "derived_assumption"
373
+ },
374
+ "uv_detection_candidates_nm": [],
375
+ "default_detection_nm": 210.0,
376
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
377
+ },
378
+ "ethyl_acetate": {
379
+ "xlogp": 0.7,
380
+ "reversed_phase_C18": {
381
+ "k_estimate": 1.084,
382
+ "predicted_retention_min": 3.13,
383
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
384
+ "evidence": "derived_assumption"
385
+ },
386
+ "uv_detection_candidates_nm": [],
387
+ "default_detection_nm": 210.0,
388
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
389
+ },
390
+ "propyl_acetate": {
391
+ "xlogp": 1.2,
392
+ "reversed_phase_C18": {
393
+ "k_estimate": 2.042,
394
+ "predicted_retention_min": 4.56,
395
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
396
+ "evidence": "derived_assumption"
397
+ },
398
+ "uv_detection_candidates_nm": [],
399
+ "default_detection_nm": 210.0,
400
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
401
+ },
402
+ "butyl_acetate": {
403
+ "xlogp": 1.8,
404
+ "reversed_phase_C18": {
405
+ "k_estimate": 4.365,
406
+ "predicted_retention_min": 8.05,
407
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
408
+ "evidence": "derived_assumption"
409
+ },
410
+ "uv_detection_candidates_nm": [],
411
+ "default_detection_nm": 210.0,
412
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
413
+ },
414
+ "isoamyl_acetate": {
415
+ "xlogp": 2,
416
+ "reversed_phase_C18": {
417
+ "k_estimate": 5.623,
418
+ "predicted_retention_min": 9.94,
419
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
420
+ "evidence": "derived_assumption"
421
+ },
422
+ "uv_detection_candidates_nm": [],
423
+ "default_detection_nm": 210.0,
424
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
425
+ },
426
+ "benzyl_acetate": {
427
+ "xlogp": 2,
428
+ "reversed_phase_C18": {
429
+ "k_estimate": 5.623,
430
+ "predicted_retention_min": 9.94,
431
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
432
+ "evidence": "derived_assumption"
433
+ },
434
+ "uv_detection_candidates_nm": [],
435
+ "default_detection_nm": 210.0,
436
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
437
+ },
438
+ "ethyl_propanoate": {
439
+ "xlogp": 1.2,
440
+ "reversed_phase_C18": {
441
+ "k_estimate": 2.042,
442
+ "predicted_retention_min": 4.56,
443
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
444
+ "evidence": "derived_assumption"
445
+ },
446
+ "uv_detection_candidates_nm": [],
447
+ "default_detection_nm": 210.0,
448
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
449
+ },
450
+ "ethyl_butanoate": {
451
+ "xlogp": 1.3,
452
+ "reversed_phase_C18": {
453
+ "k_estimate": 2.317,
454
+ "predicted_retention_min": 4.98,
455
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
456
+ "evidence": "derived_assumption"
457
+ },
458
+ "uv_detection_candidates_nm": [],
459
+ "default_detection_nm": 210.0,
460
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
461
+ },
462
+ "ethyl_lactate": {
463
+ "xlogp": 0.2,
464
+ "reversed_phase_C18": {
465
+ "k_estimate": 0.575,
466
+ "predicted_retention_min": 2.36,
467
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
468
+ "evidence": "derived_assumption"
469
+ },
470
+ "uv_detection_candidates_nm": [],
471
+ "default_detection_nm": 210.0,
472
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
473
+ },
474
+ "methyl_benzoate": {
475
+ "xlogp": 2.1,
476
+ "reversed_phase_C18": {
477
+ "k_estimate": 6.383,
478
+ "predicted_retention_min": 11.07,
479
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
480
+ "evidence": "derived_assumption"
481
+ },
482
+ "uv_detection_candidates_nm": [],
483
+ "default_detection_nm": 210.0,
484
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
485
+ },
486
+ "ethyl_benzoate": {
487
+ "xlogp": 2.6,
488
+ "reversed_phase_C18": {
489
+ "k_estimate": 12.023,
490
+ "predicted_retention_min": 19.53,
491
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
492
+ "evidence": "derived_assumption"
493
+ },
494
+ "uv_detection_candidates_nm": [
495
+ 274,
496
+ 277,
497
+ 282
498
+ ],
499
+ "default_detection_nm": 254.0,
500
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
501
+ },
502
+ "methyl_salicylate": {
503
+ "xlogp": 2.3,
504
+ "reversed_phase_C18": {
505
+ "k_estimate": 8.222,
506
+ "predicted_retention_min": 13.83,
507
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
508
+ "evidence": "derived_assumption"
509
+ },
510
+ "uv_detection_candidates_nm": [],
511
+ "default_detection_nm": 210.0,
512
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
513
+ },
514
+ "methyl_methacrylate": {
515
+ "xlogp": 1.4,
516
+ "reversed_phase_C18": {
517
+ "k_estimate": 2.63,
518
+ "predicted_retention_min": 5.45,
519
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
520
+ "evidence": "derived_assumption"
521
+ },
522
+ "uv_detection_candidates_nm": [
523
+ 233,
524
+ 236
525
+ ],
526
+ "default_detection_nm": 254.0,
527
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
528
+ },
529
+ "aspirin": {
530
+ "xlogp": 1.2,
531
+ "reversed_phase_C18": {
532
+ "k_estimate": 2.042,
533
+ "predicted_retention_min": 4.56,
534
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
535
+ "evidence": "derived_assumption"
536
+ },
537
+ "uv_detection_candidates_nm": [
538
+ 272,
539
+ 273,
540
+ 275
541
+ ],
542
+ "default_detection_nm": 254.0,
543
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
544
+ },
545
+ "acetaldehyde": {
546
+ "xlogp": -0.3,
547
+ "reversed_phase_C18": {
548
+ "k_estimate": 0.305,
549
+ "predicted_retention_min": 1.96,
550
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
551
+ "evidence": "derived_assumption"
552
+ },
553
+ "uv_detection_candidates_nm": [
554
+ 289,
555
+ 290
556
+ ],
557
+ "default_detection_nm": 254.0,
558
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
559
+ },
560
+ "propanal": {
561
+ "xlogp": 0.6,
562
+ "reversed_phase_C18": {
563
+ "k_estimate": 0.955,
564
+ "predicted_retention_min": 2.93,
565
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
566
+ "evidence": "derived_assumption"
567
+ },
568
+ "uv_detection_candidates_nm": [],
569
+ "default_detection_nm": 210.0,
570
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
571
+ },
572
+ "hexanal": {
573
+ "xlogp": 1.8,
574
+ "reversed_phase_C18": {
575
+ "k_estimate": 4.365,
576
+ "predicted_retention_min": 8.05,
577
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
578
+ "evidence": "derived_assumption"
579
+ },
580
+ "uv_detection_candidates_nm": [],
581
+ "default_detection_nm": 210.0,
582
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
583
+ },
584
+ "benzaldehyde": {
585
+ "xlogp": 1.5,
586
+ "reversed_phase_C18": {
587
+ "k_estimate": 2.985,
588
+ "predicted_retention_min": 5.98,
589
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
590
+ "evidence": "derived_assumption"
591
+ },
592
+ "uv_detection_candidates_nm": [
593
+ 241,
594
+ 247,
595
+ 248,
596
+ 249,
597
+ 251,
598
+ 271,
599
+ 278,
600
+ 279
601
+ ],
602
+ "default_detection_nm": 254.0,
603
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
604
+ },
605
+ "cinnamaldehyde": {
606
+ "xlogp": 1.9,
607
+ "reversed_phase_C18": {
608
+ "k_estimate": 4.955,
609
+ "predicted_retention_min": 8.93,
610
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
611
+ "evidence": "derived_assumption"
612
+ },
613
+ "uv_detection_candidates_nm": [
614
+ 210,
615
+ 211,
616
+ 212,
617
+ 219,
618
+ 224,
619
+ 225,
620
+ 284
621
+ ],
622
+ "default_detection_nm": 254.0,
623
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
624
+ },
625
+ "vanillin": {
626
+ "xlogp": 1.2,
627
+ "reversed_phase_C18": {
628
+ "k_estimate": 2.042,
629
+ "predicted_retention_min": 4.56,
630
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
631
+ "evidence": "derived_assumption"
632
+ },
633
+ "uv_detection_candidates_nm": [
634
+ 230,
635
+ 281,
636
+ 312,
637
+ 313,
638
+ 315
639
+ ],
640
+ "default_detection_nm": 254.0,
641
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
642
+ },
643
+ "acetone": {
644
+ "xlogp": -0.1,
645
+ "reversed_phase_C18": {
646
+ "k_estimate": 0.394,
647
+ "predicted_retention_min": 2.09,
648
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
649
+ "evidence": "derived_assumption"
650
+ },
651
+ "uv_detection_candidates_nm": [
652
+ 265,
653
+ 273
654
+ ],
655
+ "default_detection_nm": 254.0,
656
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
657
+ },
658
+ "butanone": {
659
+ "xlogp": 0.3,
660
+ "reversed_phase_C18": {
661
+ "k_estimate": 0.653,
662
+ "predicted_retention_min": 2.48,
663
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
664
+ "evidence": "derived_assumption"
665
+ },
666
+ "uv_detection_candidates_nm": [],
667
+ "default_detection_nm": 210.0,
668
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
669
+ },
670
+ "cyclohexanone": {
671
+ "xlogp": 0.8,
672
+ "reversed_phase_C18": {
673
+ "k_estimate": 1.23,
674
+ "predicted_retention_min": 3.35,
675
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
676
+ "evidence": "derived_assumption"
677
+ },
678
+ "uv_detection_candidates_nm": [
679
+ 281
680
+ ],
681
+ "default_detection_nm": 254.0,
682
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
683
+ },
684
+ "acetophenone": {
685
+ "xlogp": 1.6,
686
+ "reversed_phase_C18": {
687
+ "k_estimate": 3.388,
688
+ "predicted_retention_min": 6.58,
689
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
690
+ "evidence": "derived_assumption"
691
+ },
692
+ "uv_detection_candidates_nm": [
693
+ 231
694
+ ],
695
+ "default_detection_nm": 254.0,
696
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
697
+ },
698
+ "camphor": {
699
+ "xlogp": 2.2,
700
+ "reversed_phase_C18": {
701
+ "k_estimate": 7.244,
702
+ "predicted_retention_min": 12.37,
703
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
704
+ "evidence": "derived_assumption"
705
+ },
706
+ "uv_detection_candidates_nm": [
707
+ 290,
708
+ 292
709
+ ],
710
+ "default_detection_nm": 254.0,
711
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
712
+ },
713
+ "benzene": {
714
+ "xlogp": 2.1,
715
+ "reversed_phase_C18": {
716
+ "k_estimate": 6.383,
717
+ "predicted_retention_min": 11.07,
718
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
719
+ "evidence": "derived_assumption"
720
+ },
721
+ "uv_detection_candidates_nm": [],
722
+ "default_detection_nm": 210.0,
723
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
724
+ },
725
+ "toluene": {
726
+ "xlogp": 2.7,
727
+ "reversed_phase_C18": {
728
+ "k_estimate": 13.646,
729
+ "predicted_retention_min": 21.97,
730
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
731
+ "evidence": "derived_assumption"
732
+ },
733
+ "uv_detection_candidates_nm": [
734
+ 238,
735
+ 243,
736
+ 244,
737
+ 249,
738
+ 253,
739
+ 276
740
+ ],
741
+ "default_detection_nm": 254.0,
742
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
743
+ },
744
+ "ethylbenzene": {
745
+ "xlogp": 3.1,
746
+ "reversed_phase_C18": {
747
+ "k_estimate": 22.646,
748
+ "predicted_retention_min": 35.47,
749
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
750
+ "evidence": "derived_assumption"
751
+ },
752
+ "uv_detection_candidates_nm": [],
753
+ "default_detection_nm": 210.0,
754
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
755
+ },
756
+ "o_xylene": {
757
+ "xlogp": 3.1,
758
+ "reversed_phase_C18": {
759
+ "k_estimate": 22.646,
760
+ "predicted_retention_min": 35.47,
761
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
762
+ "evidence": "derived_assumption"
763
+ },
764
+ "uv_detection_candidates_nm": [],
765
+ "default_detection_nm": 210.0,
766
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
767
+ },
768
+ "m_xylene": {
769
+ "xlogp": 3.2,
770
+ "reversed_phase_C18": {
771
+ "k_estimate": 25.704,
772
+ "predicted_retention_min": 40.06,
773
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
774
+ "evidence": "derived_assumption"
775
+ },
776
+ "uv_detection_candidates_nm": [],
777
+ "default_detection_nm": 210.0,
778
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
779
+ },
780
+ "p_xylene": {
781
+ "xlogp": 3.2,
782
+ "reversed_phase_C18": {
783
+ "k_estimate": 25.704,
784
+ "predicted_retention_min": 40.06,
785
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
786
+ "evidence": "derived_assumption"
787
+ },
788
+ "uv_detection_candidates_nm": [],
789
+ "default_detection_nm": 210.0,
790
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
791
+ },
792
+ "styrene": {
793
+ "xlogp": 2.9,
794
+ "reversed_phase_C18": {
795
+ "k_estimate": 17.579,
796
+ "predicted_retention_min": 27.87,
797
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
798
+ "evidence": "derived_assumption"
799
+ },
800
+ "uv_detection_candidates_nm": [
801
+ 243,
802
+ 245,
803
+ 246
804
+ ],
805
+ "default_detection_nm": 254.0,
806
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
807
+ },
808
+ "naphthalene": {
809
+ "xlogp": 3.3,
810
+ "reversed_phase_C18": {
811
+ "k_estimate": 29.174,
812
+ "predicted_retention_min": 45.26,
813
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
814
+ "evidence": "derived_assumption"
815
+ },
816
+ "uv_detection_candidates_nm": [
817
+ 250,
818
+ 252,
819
+ 256,
820
+ 259,
821
+ 320
822
+ ],
823
+ "default_detection_nm": 254.0,
824
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
825
+ },
826
+ "phenol": {
827
+ "xlogp": 1.5,
828
+ "reversed_phase_C18": {
829
+ "k_estimate": 2.985,
830
+ "predicted_retention_min": 5.98,
831
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
832
+ "evidence": "derived_assumption"
833
+ },
834
+ "uv_detection_candidates_nm": [
835
+ 270,
836
+ 271,
837
+ 272,
838
+ 273,
839
+ 275
840
+ ],
841
+ "default_detection_nm": 254.0,
842
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
843
+ },
844
+ "eugenol": {
845
+ "xlogp": 2,
846
+ "reversed_phase_C18": {
847
+ "k_estimate": 5.623,
848
+ "predicted_retention_min": 9.94,
849
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
850
+ "evidence": "derived_assumption"
851
+ },
852
+ "uv_detection_candidates_nm": [
853
+ 239,
854
+ 242,
855
+ 249,
856
+ 261,
857
+ 269,
858
+ 279,
859
+ 285,
860
+ 290
861
+ ],
862
+ "default_detection_nm": 254.0,
863
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
864
+ },
865
+ "anisole": {
866
+ "xlogp": 2.1,
867
+ "reversed_phase_C18": {
868
+ "k_estimate": 6.383,
869
+ "predicted_retention_min": 11.07,
870
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
871
+ "evidence": "derived_assumption"
872
+ },
873
+ "uv_detection_candidates_nm": [],
874
+ "default_detection_nm": 210.0,
875
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
876
+ },
877
+ "aniline": {
878
+ "xlogp": 0.9,
879
+ "reversed_phase_C18": {
880
+ "k_estimate": 1.396,
881
+ "predicted_retention_min": 3.59,
882
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
883
+ "evidence": "derived_assumption"
884
+ },
885
+ "uv_detection_candidates_nm": [
886
+ 217,
887
+ 219,
888
+ 222,
889
+ 234,
890
+ 262,
891
+ 268,
892
+ 269,
893
+ 273
894
+ ],
895
+ "default_detection_nm": 254.0,
896
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
897
+ },
898
+ "nitrobenzene": {
899
+ "xlogp": 1.9,
900
+ "reversed_phase_C18": {
901
+ "k_estimate": 4.955,
902
+ "predicted_retention_min": 8.93,
903
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
904
+ "evidence": "derived_assumption"
905
+ },
906
+ "uv_detection_candidates_nm": [
907
+ 243,
908
+ 245,
909
+ 250,
910
+ 251,
911
+ 256,
912
+ 260,
913
+ 261
914
+ ],
915
+ "default_detection_nm": 254.0,
916
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
917
+ },
918
+ "chlorobenzene": {
919
+ "xlogp": 2.9,
920
+ "reversed_phase_C18": {
921
+ "k_estimate": 17.579,
922
+ "predicted_retention_min": 27.87,
923
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
924
+ "evidence": "derived_assumption"
925
+ },
926
+ "uv_detection_candidates_nm": [
927
+ 256,
928
+ 265,
929
+ 266,
930
+ 269,
931
+ 272
932
+ ],
933
+ "default_detection_nm": 254.0,
934
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
935
+ },
936
+ "pyridine": {
937
+ "xlogp": 0.7,
938
+ "reversed_phase_C18": {
939
+ "k_estimate": 1.084,
940
+ "predicted_retention_min": 3.13,
941
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
942
+ "evidence": "derived_assumption"
943
+ },
944
+ "uv_detection_candidates_nm": [
945
+ 211,
946
+ 244,
947
+ 248,
948
+ 252,
949
+ 266,
950
+ 307,
951
+ 320
952
+ ],
953
+ "default_detection_nm": 254.0,
954
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
955
+ },
956
+ "diethyl_ether": {
957
+ "xlogp": 0.9,
958
+ "reversed_phase_C18": {
959
+ "k_estimate": 1.396,
960
+ "predicted_retention_min": 3.59,
961
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
962
+ "evidence": "derived_assumption"
963
+ },
964
+ "uv_detection_candidates_nm": [],
965
+ "default_detection_nm": 210.0,
966
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
967
+ },
968
+ "tetrahydrofuran": {
969
+ "xlogp": 0.5,
970
+ "reversed_phase_C18": {
971
+ "k_estimate": 0.841,
972
+ "predicted_retention_min": 2.76,
973
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
974
+ "evidence": "derived_assumption"
975
+ },
976
+ "uv_detection_candidates_nm": [
977
+ 225,
978
+ 240,
979
+ 250,
980
+ 270,
981
+ 290
982
+ ],
983
+ "default_detection_nm": 254.0,
984
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
985
+ },
986
+ "dioxane_1_4": {
987
+ "xlogp": -0.3,
988
+ "reversed_phase_C18": {
989
+ "k_estimate": 0.305,
990
+ "predicted_retention_min": 1.96,
991
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
992
+ "evidence": "derived_assumption"
993
+ },
994
+ "uv_detection_candidates_nm": [],
995
+ "default_detection_nm": 210.0,
996
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
997
+ },
998
+ "dichloromethane": {
999
+ "xlogp": 1.5,
1000
+ "reversed_phase_C18": {
1001
+ "k_estimate": 2.985,
1002
+ "predicted_retention_min": 5.98,
1003
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
1004
+ "evidence": "derived_assumption"
1005
+ },
1006
+ "uv_detection_candidates_nm": [],
1007
+ "default_detection_nm": 210.0,
1008
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1009
+ },
1010
+ "chloroform": {
1011
+ "xlogp": 2.3,
1012
+ "reversed_phase_C18": {
1013
+ "k_estimate": 8.222,
1014
+ "predicted_retention_min": 13.83,
1015
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
1016
+ "evidence": "derived_assumption"
1017
+ },
1018
+ "uv_detection_candidates_nm": [],
1019
+ "default_detection_nm": 210.0,
1020
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1021
+ },
1022
+ "carbon_tetrachloride": {
1023
+ "xlogp": 2.8,
1024
+ "reversed_phase_C18": {
1025
+ "k_estimate": 15.488,
1026
+ "predicted_retention_min": 24.73,
1027
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
1028
+ "evidence": "derived_assumption"
1029
+ },
1030
+ "uv_detection_candidates_nm": [
1031
+ 200
1032
+ ],
1033
+ "default_detection_nm": 210.0,
1034
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1035
+ },
1036
+ "dichloroethane_1_2": {
1037
+ "xlogp": 1.5,
1038
+ "reversed_phase_C18": {
1039
+ "k_estimate": 2.985,
1040
+ "predicted_retention_min": 5.98,
1041
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
1042
+ "evidence": "derived_assumption"
1043
+ },
1044
+ "uv_detection_candidates_nm": [
1045
+ 230,
1046
+ 300
1047
+ ],
1048
+ "default_detection_nm": 254.0,
1049
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1050
+ },
1051
+ "acetonitrile": {
1052
+ "xlogp": 0,
1053
+ "reversed_phase_C18": {
1054
+ "k_estimate": 0.447,
1055
+ "predicted_retention_min": 2.17,
1056
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
1057
+ "evidence": "derived_assumption"
1058
+ },
1059
+ "uv_detection_candidates_nm": [
1060
+ 350,
1061
+ 352,
1062
+ 353
1063
+ ],
1064
+ "default_detection_nm": 210.0,
1065
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1066
+ },
1067
+ "dmso": {
1068
+ "xlogp": -0.6,
1069
+ "reversed_phase_C18": {
1070
+ "k_estimate": 0.209,
1071
+ "predicted_retention_min": 1.81,
1072
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
1073
+ "evidence": "derived_assumption"
1074
+ },
1075
+ "uv_detection_candidates_nm": [],
1076
+ "default_detection_nm": 210.0,
1077
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1078
+ },
1079
+ "dmf": {
1080
+ "xlogp": -1,
1081
+ "reversed_phase_C18": {
1082
+ "k_estimate": 0.126,
1083
+ "predicted_retention_min": 1.69,
1084
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
1085
+ "evidence": "derived_assumption"
1086
+ },
1087
+ "uv_detection_candidates_nm": [
1088
+ 242,
1089
+ 280
1090
+ ],
1091
+ "default_detection_nm": 254.0,
1092
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1093
+ },
1094
+ "pentane": {
1095
+ "xlogp": 3.4,
1096
+ "reversed_phase_C18": {
1097
+ "k_estimate": 33.113,
1098
+ "predicted_retention_min": 51.17,
1099
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
1100
+ "evidence": "derived_assumption"
1101
+ },
1102
+ "uv_detection_candidates_nm": [],
1103
+ "default_detection_nm": 210.0,
1104
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1105
+ },
1106
+ "hexane": {
1107
+ "xlogp": 3.9,
1108
+ "reversed_phase_C18": {
1109
+ "k_estimate": 62.373,
1110
+ "predicted_retention_min": 95.06,
1111
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
1112
+ "evidence": "derived_assumption"
1113
+ },
1114
+ "uv_detection_candidates_nm": [],
1115
+ "default_detection_nm": 210.0,
1116
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1117
+ },
1118
+ "heptane": {
1119
+ "xlogp": 4.4,
1120
+ "reversed_phase_C18": {
1121
+ "k_estimate": 117.49,
1122
+ "predicted_retention_min": 177.73,
1123
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
1124
+ "evidence": "derived_assumption"
1125
+ },
1126
+ "uv_detection_candidates_nm": [],
1127
+ "default_detection_nm": 210.0,
1128
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1129
+ },
1130
+ "octane": {
1131
+ "xlogp": 3.9,
1132
+ "reversed_phase_C18": {
1133
+ "k_estimate": 62.373,
1134
+ "predicted_retention_min": 95.06,
1135
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
1136
+ "evidence": "derived_assumption"
1137
+ },
1138
+ "uv_detection_candidates_nm": [],
1139
+ "default_detection_nm": 210.0,
1140
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1141
+ },
1142
+ "nonane": {
1143
+ "xlogp": 4.5,
1144
+ "reversed_phase_C18": {
1145
+ "k_estimate": 133.352,
1146
+ "predicted_retention_min": 201.53,
1147
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
1148
+ "evidence": "derived_assumption"
1149
+ },
1150
+ "uv_detection_candidates_nm": [],
1151
+ "default_detection_nm": 210.0,
1152
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1153
+ },
1154
+ "decane": {
1155
+ "xlogp": 5,
1156
+ "reversed_phase_C18": {
1157
+ "k_estimate": 251.189,
1158
+ "predicted_retention_min": 378.28,
1159
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
1160
+ "evidence": "derived_assumption"
1161
+ },
1162
+ "uv_detection_candidates_nm": [],
1163
+ "default_detection_nm": 210.0,
1164
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1165
+ },
1166
+ "dodecane": {
1167
+ "xlogp": 6.1,
1168
+ "reversed_phase_C18": {
1169
+ "k_estimate": 1011.579,
1170
+ "predicted_retention_min": 1518.87,
1171
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
1172
+ "evidence": "derived_assumption"
1173
+ },
1174
+ "uv_detection_candidates_nm": [],
1175
+ "default_detection_nm": 210.0,
1176
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1177
+ },
1178
+ "cyclohexane": {
1179
+ "xlogp": 3.4,
1180
+ "reversed_phase_C18": {
1181
+ "k_estimate": 33.113,
1182
+ "predicted_retention_min": 51.17,
1183
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
1184
+ "evidence": "derived_assumption"
1185
+ },
1186
+ "uv_detection_candidates_nm": [],
1187
+ "default_detection_nm": 210.0,
1188
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1189
+ },
1190
+ "cyclohexene": {
1191
+ "xlogp": 2.9,
1192
+ "reversed_phase_C18": {
1193
+ "k_estimate": 17.579,
1194
+ "predicted_retention_min": 27.87,
1195
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
1196
+ "evidence": "derived_assumption"
1197
+ },
1198
+ "uv_detection_candidates_nm": [],
1199
+ "default_detection_nm": 210.0,
1200
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1201
+ },
1202
+ "limonene": {
1203
+ "xlogp": 3.4,
1204
+ "reversed_phase_C18": {
1205
+ "k_estimate": 33.113,
1206
+ "predicted_retention_min": 51.17,
1207
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
1208
+ "evidence": "derived_assumption"
1209
+ },
1210
+ "uv_detection_candidates_nm": [],
1211
+ "default_detection_nm": 210.0,
1212
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1213
+ },
1214
+ "water": {
1215
+ "xlogp": -0.5,
1216
+ "reversed_phase_C18": {
1217
+ "k_estimate": 0.237,
1218
+ "predicted_retention_min": 1.86,
1219
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
1220
+ "evidence": "derived_assumption"
1221
+ },
1222
+ "uv_detection_candidates_nm": [],
1223
+ "default_detection_nm": 210.0,
1224
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1225
+ },
1226
+ "hydrogen_peroxide": {
1227
+ "xlogp": -0.9,
1228
+ "reversed_phase_C18": {
1229
+ "k_estimate": 0.143,
1230
+ "predicted_retention_min": 1.71,
1231
+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
1232
+ "evidence": "derived_assumption"
1233
+ },
1234
+ "uv_detection_candidates_nm": [],
1235
+ "default_detection_nm": 210.0,
1236
+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1237
+ },
1238
+ "carbon_dioxide": {
1239
+ "xlogp": 0.9,
1240
+ "reversed_phase_C18": {
1241
+ "k_estimate": 1.396,
1242
+ "predicted_retention_min": 3.59,
1243
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+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
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+ "assumption": "log10 k = -0.35 + 0.55 XLogP for a C18 column in ~60:40 methanol/water, t0 = 1.5 min",
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+ "evidence": "derived_assumption"
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+ "default_detection_nm": 210.0,
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+ "note": "retention is method-specific; only the elution order (by XLogP) and detection wavelengths are transferable"
1307
+ }
1308
+ }
1309
+ }
assets/reactions/spectral_library/index.json ADDED
@@ -0,0 +1,1870 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ "hexane": {
1574
+ "name_zh": "正己烷",
1575
+ "formula_cross_check": true,
1576
+ "gc_retention_index_classes": [
1577
+ "semi_standard_nonpolar",
1578
+ "standard_nonpolar",
1579
+ "standard_polar"
1580
+ ],
1581
+ "gc_model_fingerprint": [
1582
+ "nonpolar",
1583
+ "polar"
1584
+ ],
1585
+ "ir_spectra": 3,
1586
+ "ms": true,
1587
+ "uv_spectra": 0,
1588
+ "uv_lambda_max_records": 0,
1589
+ "nmr_1h_spectra": 1,
1590
+ "nmr_13c_spectra": 1,
1591
+ "hplc_template": true
1592
+ },
1593
+ "heptane": {
1594
+ "name_zh": "正庚烷",
1595
+ "formula_cross_check": true,
1596
+ "gc_retention_index_classes": [
1597
+ "semi_standard_nonpolar",
1598
+ "standard_nonpolar",
1599
+ "standard_polar"
1600
+ ],
1601
+ "gc_model_fingerprint": [
1602
+ "nonpolar",
1603
+ "polar"
1604
+ ],
1605
+ "ir_spectra": 3,
1606
+ "ms": true,
1607
+ "uv_spectra": 0,
1608
+ "uv_lambda_max_records": 0,
1609
+ "nmr_1h_spectra": 1,
1610
+ "nmr_13c_spectra": 1,
1611
+ "hplc_template": true
1612
+ },
1613
+ "octane": {
1614
+ "name_zh": "正辛烷",
1615
+ "formula_cross_check": true,
1616
+ "gc_retention_index_classes": [
1617
+ "semi_standard_nonpolar",
1618
+ "standard_nonpolar",
1619
+ "standard_polar"
1620
+ ],
1621
+ "gc_model_fingerprint": [
1622
+ "nonpolar",
1623
+ "polar"
1624
+ ],
1625
+ "ir_spectra": 2,
1626
+ "ms": true,
1627
+ "uv_spectra": 0,
1628
+ "uv_lambda_max_records": 0,
1629
+ "nmr_1h_spectra": 2,
1630
+ "nmr_13c_spectra": 1,
1631
+ "hplc_template": true
1632
+ },
1633
+ "nonane": {
1634
+ "name_zh": "正壬烷",
1635
+ "formula_cross_check": true,
1636
+ "gc_retention_index_classes": [
1637
+ "semi_standard_nonpolar",
1638
+ "standard_nonpolar",
1639
+ "standard_polar"
1640
+ ],
1641
+ "gc_model_fingerprint": [
1642
+ "nonpolar",
1643
+ "polar"
1644
+ ],
1645
+ "ir_spectra": 3,
1646
+ "ms": true,
1647
+ "uv_spectra": 0,
1648
+ "uv_lambda_max_records": 0,
1649
+ "nmr_1h_spectra": 0,
1650
+ "nmr_13c_spectra": 0,
1651
+ "hplc_template": true
1652
+ },
1653
+ "decane": {
1654
+ "name_zh": "正癸烷",
1655
+ "formula_cross_check": true,
1656
+ "gc_retention_index_classes": [
1657
+ "semi_standard_nonpolar",
1658
+ "standard_nonpolar",
1659
+ "standard_polar"
1660
+ ],
1661
+ "gc_model_fingerprint": [
1662
+ "nonpolar",
1663
+ "polar"
1664
+ ],
1665
+ "ir_spectra": 1,
1666
+ "ms": true,
1667
+ "uv_spectra": 0,
1668
+ "uv_lambda_max_records": 0,
1669
+ "nmr_1h_spectra": 1,
1670
+ "nmr_13c_spectra": 1,
1671
+ "hplc_template": true
1672
+ },
1673
+ "dodecane": {
1674
+ "name_zh": "正十二烷",
1675
+ "formula_cross_check": true,
1676
+ "gc_retention_index_classes": [
1677
+ "semi_standard_nonpolar",
1678
+ "standard_nonpolar",
1679
+ "standard_polar"
1680
+ ],
1681
+ "gc_model_fingerprint": [
1682
+ "nonpolar",
1683
+ "polar"
1684
+ ],
1685
+ "ir_spectra": 1,
1686
+ "ms": true,
1687
+ "uv_spectra": 0,
1688
+ "uv_lambda_max_records": 0,
1689
+ "nmr_1h_spectra": 0,
1690
+ "nmr_13c_spectra": 0,
1691
+ "hplc_template": true
1692
+ },
1693
+ "cyclohexane": {
1694
+ "name_zh": "环己烷",
1695
+ "formula_cross_check": true,
1696
+ "gc_retention_index_classes": [
1697
+ "semi_standard_nonpolar",
1698
+ "standard_nonpolar",
1699
+ "standard_polar"
1700
+ ],
1701
+ "gc_model_fingerprint": [
1702
+ "nonpolar",
1703
+ "polar"
1704
+ ],
1705
+ "ir_spectra": 4,
1706
+ "ms": true,
1707
+ "uv_spectra": 1,
1708
+ "uv_lambda_max_records": 0,
1709
+ "nmr_1h_spectra": 1,
1710
+ "nmr_13c_spectra": 1,
1711
+ "hplc_template": true
1712
+ },
1713
+ "cyclohexene": {
1714
+ "name_zh": "环己烯",
1715
+ "formula_cross_check": true,
1716
+ "gc_retention_index_classes": [
1717
+ "semi_standard_nonpolar",
1718
+ "standard_nonpolar",
1719
+ "standard_polar"
1720
+ ],
1721
+ "gc_model_fingerprint": [
1722
+ "nonpolar",
1723
+ "polar"
1724
+ ],
1725
+ "ir_spectra": 4,
1726
+ "ms": true,
1727
+ "uv_spectra": 1,
1728
+ "uv_lambda_max_records": 0,
1729
+ "nmr_1h_spectra": 0,
1730
+ "nmr_13c_spectra": 0,
1731
+ "hplc_template": true
1732
+ },
1733
+ "limonene": {
1734
+ "name_zh": "柠檬烯",
1735
+ "formula_cross_check": true,
1736
+ "gc_retention_index_classes": [
1737
+ "semi_standard_nonpolar",
1738
+ "standard_nonpolar",
1739
+ "standard_polar"
1740
+ ],
1741
+ "gc_model_fingerprint": [
1742
+ "nonpolar",
1743
+ "polar"
1744
+ ],
1745
+ "ir_spectra": 4,
1746
+ "ms": true,
1747
+ "uv_spectra": 0,
1748
+ "uv_lambda_max_records": 0,
1749
+ "nmr_1h_spectra": 0,
1750
+ "nmr_13c_spectra": 0,
1751
+ "hplc_template": true
1752
+ },
1753
+ "water": {
1754
+ "name_zh": "水",
1755
+ "formula_cross_check": true,
1756
+ "gc_retention_index_classes": [
1757
+ "standard_nonpolar",
1758
+ "standard_polar"
1759
+ ],
1760
+ "gc_model_fingerprint": [
1761
+ "nonpolar",
1762
+ "polar"
1763
+ ],
1764
+ "ir_spectra": 2,
1765
+ "ms": true,
1766
+ "uv_spectra": 0,
1767
+ "uv_lambda_max_records": 0,
1768
+ "nmr_1h_spectra": 1,
1769
+ "nmr_13c_spectra": 0,
1770
+ "hplc_template": true
1771
+ },
1772
+ "hydrogen_peroxide": {
1773
+ "name_zh": "过氧化氢",
1774
+ "formula_cross_check": true,
1775
+ "gc_retention_index_classes": [],
1776
+ "gc_model_fingerprint": [],
1777
+ "ir_spectra": 3,
1778
+ "ms": false,
1779
+ "uv_spectra": 0,
1780
+ "uv_lambda_max_records": 0,
1781
+ "nmr_1h_spectra": 0,
1782
+ "nmr_13c_spectra": 0,
1783
+ "hplc_template": true
1784
+ },
1785
+ "carbon_dioxide": {
1786
+ "name_zh": "二氧化碳",
1787
+ "formula_cross_check": true,
1788
+ "gc_retention_index_classes": [
1789
+ "standard_nonpolar"
1790
+ ],
1791
+ "gc_model_fingerprint": [
1792
+ "nonpolar"
1793
+ ],
1794
+ "ir_spectra": 2,
1795
+ "ms": true,
1796
+ "uv_spectra": 0,
1797
+ "uv_lambda_max_records": 0,
1798
+ "nmr_1h_spectra": 0,
1799
+ "nmr_13c_spectra": 0,
1800
+ "hplc_template": true
1801
+ },
1802
+ "ammonia": {
1803
+ "name_zh": "氨",
1804
+ "formula_cross_check": true,
1805
+ "gc_retention_index_classes": [],
1806
+ "gc_model_fingerprint": [],
1807
+ "ir_spectra": 2,
1808
+ "ms": true,
1809
+ "uv_spectra": 0,
1810
+ "uv_lambda_max_records": 0,
1811
+ "nmr_1h_spectra": 0,
1812
+ "nmr_13c_spectra": 0,
1813
+ "hplc_template": true
1814
+ },
1815
+ "caffeine": {
1816
+ "name_zh": "咖啡因",
1817
+ "formula_cross_check": true,
1818
+ "gc_retention_index_classes": [
1819
+ "semi_standard_nonpolar",
1820
+ "standard_nonpolar"
1821
+ ],
1822
+ "gc_model_fingerprint": [
1823
+ "nonpolar"
1824
+ ],
1825
+ "ir_spectra": 2,
1826
+ "ms": true,
1827
+ "uv_spectra": 1,
1828
+ "uv_lambda_max_records": 0,
1829
+ "nmr_1h_spectra": 2,
1830
+ "nmr_13c_spectra": 1,
1831
+ "hplc_template": true
1832
+ },
1833
+ "paracetamol": {
1834
+ "name_zh": "对乙酰氨基酚",
1835
+ "formula_cross_check": true,
1836
+ "gc_retention_index_classes": [
1837
+ "semi_standard_nonpolar",
1838
+ "standard_nonpolar"
1839
+ ],
1840
+ "gc_model_fingerprint": [
1841
+ "nonpolar"
1842
+ ],
1843
+ "ir_spectra": 3,
1844
+ "ms": true,
1845
+ "uv_spectra": 1,
1846
+ "uv_lambda_max_records": 1,
1847
+ "nmr_1h_spectra": 2,
1848
+ "nmr_13c_spectra": 1,
1849
+ "hplc_template": true
1850
+ },
1851
+ "ibuprofen": {
1852
+ "name_zh": "布洛芬",
1853
+ "formula_cross_check": true,
1854
+ "gc_retention_index_classes": [
1855
+ "semi_standard_nonpolar",
1856
+ "standard_nonpolar"
1857
+ ],
1858
+ "gc_model_fingerprint": [
1859
+ "nonpolar"
1860
+ ],
1861
+ "ir_spectra": 0,
1862
+ "ms": true,
1863
+ "uv_spectra": 0,
1864
+ "uv_lambda_max_records": 0,
1865
+ "nmr_1h_spectra": 2,
1866
+ "nmr_13c_spectra": 1,
1867
+ "hplc_template": true
1868
+ }
1869
+ }
1870
+ }
assets/reactions/spectral_library/ir_spectra.json ADDED
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assets/reactions/spectral_library/ms_ei.json ADDED
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assets/reactions/spectral_library/nmr.json ADDED
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assets/reactions/spectral_library/说明.md ADDED
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1
+ # 谱图模板库（spectral_library）
2
+
3
+ 共 95 种常见实验室化合物（清单见 `scripts/spectral_library/compounds_list.py`），每种化合物按仪器类型整理成可直接读取的 JSON 模板。
4
+ 所有数值都带 `evidence` 与 `source` 字段：`measured` / `measured_literature` 是数据库里的实测或文献值，`derived` 是由实测值经公开公式换算，`*_assumption` 是我们自己的标定假设。
5
+
6
+ ## 覆盖情况
7
+
8
+ | 对应资产 | 模板内容 | 有数据的化合物数 | 文件 |
9
+ |---|---|---:|---|
10
+ | 气相色谱 GC7890B / GC8890B / HS8697 | NIST 保留指数（非极性 / 极性柱） | 93 / 95 | `gc_retention.json → retention_index` |
11
+ | 气相色谱 GC7890B / GC8890B | 可直接喂给模型的指纹 k_ref / ΔH / 响应 | 93 / 95 | `gc_retention.json → model_fingerprint` |
12
+ | 红外 FTIR-4700 | NIST 红外谱（400–4000 cm⁻¹ 吸光度网格 + 峰表） | 92 / 95 | `ir_spectra.json` |
13
+ | GC-MS / 未来质谱 | NIST/EPA/NIH 电子轰击质谱峰表 | 94 / 95 | `ms_ei.json` |
14
+ | 紫外可见 DR6000 | NIST 紫外谱曲线 | 31 / 95 | `uv_vis.json → spectra` |
15
+ | 紫外可见 DR6000 | λmax 文献记录（PubChem） | 14 / 95 | `uv_vis.json → lambda_max_records` |
16
+ | 核磁 Spinsolve 80 | ¹H 峰表（HMDB，经 PubChem） | 79 / 95 | `nmr.json → 1H` |
17
+ | 核磁 Spinsolve 80 | ¹³C 峰表（HMDB，经 PubChem） | 76 / 95 | `nmr.json → 13C` |
18
+ | 液相 HPLC-1260 | 反相 C18 模板（XLogP 推算保留 + 检测波长） | 95 / 95 | `hplc_uv.json` |
19
+
20
+ ## 数据来源与许可
21
+
22
+ - **NIST Chemistry WebBook**（https://webbook.nist.gov）：保留指数表、红外 / 紫外 JCAMP-DX 谱、质谱峰表、沸点与汽化焓。NIST 标准参考数据条款：可自由查询与用于研究，批量再分发需注明来源。
23
+ - **PubChem**（https://pubchem.ncbi.nlm.nih.gov）：CID、分子式、SMILES、XLogP；¹H/¹³C 峰表来自 HMDB（经 PubChem 转载，HMDB 对学术使用免费）。
24
+ - 原始下载缓存在 `references/spectral_raw/<id>/`，可离线重建。
25
+
26
+ ## 由实测值到模型参数的换算（GC）
27
+
28
+ - 保留指数 I 按柱类分组取中位数（先剔除与中位数相差 > 60 的离群值；优先毛细管柱）。柱类：`standard_nonpolar`（100 % 甲基硅氧烷）、`semi_standard_nonpolar`（5 % 苯基）、`standard_polar`（聚乙二醇 / WAX）。
29
+ - 模型柱（30 m × 0.25 mm × 0.25 µm，1 mL/min，80 °C 参考温度）的 k_ref 由正构烷烃标定得到：log₁₀ k = log₁₀ k(己烷) + s·(I/100 − 6)。标定常数（非极性 k(己烷)=0.45, s=0.332；极性 0.10, 0.28）是**假设**，写在 `gc_retention.json → gc_model.calibration`。
30
+ - ΔH 取 −ΔvapH（NIST 汽化焓，优先 300–480 K 区间内最接近 373 K 的值；缺失时用 Trouton 规则 88 J/(mol·K) × 沸点）。
31
+ - FID 响应 response_C_kg = 15 C/kg(C) × 12.011 × ECN / M，ECN 用 Scanlon & Willis (1985) 规则从 SMILES 计算（`ecn.py`）。
32
+ - `retention_index` 里的 I 是实测数据；`model_fingerprint` 是换算结果，evidence=derived。
33
+
34
+ ## 其它仪器模板说明
35
+
36
+ - 红外：每种化合物保留最多 4 条 NIST 谱（气相 / 液膜 / 溶液），统一重采样到 400–4000 cm⁻¹、步长 4 的归一化吸光度网格，附前 15 个峰。液相 / 溶液谱排在前面，适合 FTIR-4700 的 ATR / 液池场景。
37
+ - 质谱：NIST 电子轰击（70 eV）峰表，m/z 与相对强度（基峰 = 100）。
38
+ - 紫外可见：NIST 曲线（多数为气相，波长 nm 对 log ε）以及 PubChem 文献 λmax；DR6000 的比色方法（Hach 方法号）不在本库范围。
39
+ - 核磁：HMDB 实测峰表（含仪器频率、溶剂、pH），并按 0.08 ppm（¹H）/ 0.6 ppm（¹³C）间距聚成多重峰质心与积分，便于在 80 MHz 台式机上按谱线位置重新合成。
40
+ - 液相：反相保留与方法强相关，只提供 XLogP 推算的洗脱顺序估计（evidence=derived_assumption）和可用的检测波长候选。
41
+
42
+ ## 重建
43
+
44
+ ```bash
45
+ conda activate matterix
46
+ python scripts/spectral_library/fetch_sources.py # 下载（已缓存的文件跳过）
47
+ python scripts/spectral_library/build_library.py # 解析 → JSON
48
+ python scripts/spectral_library/write_readme.py # 本文件
49
+ python scripts/spectral_library/apply_to_substances.py # 把 derived 指纹写回 substances.json
50
+ python scripts/spectral_library/gc_demo_real.py # 用真实指纹跑 GC 运行时，出色谱图与峰表
51
+ ```
52
+
53
+ ## 化合物清单
54
+
55
+ | id | 中文名 | CAS | GC 指纹 | IR | MS | UV | ¹H | ¹³C |
56
+ |---|---|---|:-:|:-:|:-:|:-:|:-:|:-:|
57
+ | methanol | 甲醇 | 67-56-1 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
58
+ | ethanol | 乙醇 | 64-17-5 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
59
+ | propan_1_ol | 正丙醇 | 71-23-8 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
60
+ | propan_2_ol | 异丙醇 | 67-63-0 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
61
+ | butan_1_ol | 正丁醇 | 71-36-3 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
62
+ | butan_2_ol | 2-丁醇 | 78-92-2 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
63
+ | tert_butanol | 叔��醇 | 75-65-0 | ✓ | ✓ | ✓ | – | – | – |
64
+ | isobutanol | 异丁醇 | 78-83-1 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
65
+ | isoamyl_alcohol | 异戊醇 | 123-51-3 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
66
+ | pentan_1_ol | 正戊醇 | 71-41-0 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
67
+ | hexan_1_ol | 正己醇 | 111-27-3 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
68
+ | octan_1_ol | 正辛醇 | 111-87-5 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
69
+ | cyclohexanol | 环己醇 | 108-93-0 | ✓ | ✓ | ✓ | – | – | – |
70
+ | benzyl_alcohol | 苯甲醇 | 100-51-6 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
71
+ | ethylene_glycol | 乙二醇 | 107-21-1 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
72
+ | glycerol | 甘油 | 56-81-5 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
73
+ | menthol | 薄荷醇 | 89-78-1 | ✓ | – | ✓ | – | – | – |
74
+ | formic_acid | 甲酸 | 64-18-6 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
75
+ | acetic_acid | 乙酸 | 64-19-7 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
76
+ | propanoic_acid | 丙酸 | 79-09-4 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
77
+ | butanoic_acid | 丁酸 | 107-92-6 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
78
+ | hexanoic_acid | 己酸 | 142-62-1 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
79
+ | lactic_acid | 乳酸 | 50-21-5 | ✓ | ✓ | ✓ | – | – | – |
80
+ | benzoic_acid | 苯甲酸 | 65-85-0 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
81
+ | salicylic_acid | 水杨酸 | 69-72-7 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
82
+ | acetic_anhydride | 乙酸酐 | 108-24-7 | ✓ | ✓ | ✓ | – | – | – |
83
+ | methyl_formate | 甲酸甲酯 | 107-31-3 | ✓ | ✓ | ✓ | – | – | – |
84
+ | ethyl_formate | 甲酸乙酯 | 109-94-4 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
85
+ | methyl_acetate | 乙酸甲酯 | 79-20-9 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
86
+ | ethyl_acetate | 乙酸乙酯 | 141-78-6 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
87
+ | propyl_acetate | 乙酸丙酯 | 109-60-4 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
88
+ | butyl_acetate | 乙酸丁酯 | 123-86-4 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
89
+ | isoamyl_acetate | 乙酸异戊酯 | 123-92-2 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
90
+ | benzyl_acetate | 乙酸苄酯 | 140-11-4 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
91
+ | ethyl_propanoate | 丙酸乙酯 | 105-37-3 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
92
+ | ethyl_butanoate | 丁酸乙酯 | 105-54-4 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
93
+ | ethyl_lactate | 乳酸乙酯 | 97-64-3 | ✓ | – | ✓ | – | ✓ | ✓ |
94
+ | methyl_benzoate | 苯甲酸甲酯 | 93-58-3 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
95
+ | ethyl_benzoate | 苯甲酸乙酯 | 93-89-0 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
96
+ | methyl_salicylate | 水杨酸甲酯 | 119-36-8 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
97
+ | methyl_methacrylate | 甲基丙烯酸甲酯 | 80-62-6 | ✓ | ✓ | ✓ | ✓ | – | – |
98
+ | aspirin | 阿司匹林 | 50-78-2 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
99
+ | acetaldehyde | 乙醛 | 75-07-0 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
100
+ | propanal | 丙醛 | 123-38-6 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
101
+ | hexanal | 己醛 | 66-25-1 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
102
+ | benzaldehyde | 苯甲醛 | 100-52-7 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
103
+ | cinnamaldehyde | 肉桂醛 | 104-55-2 | ✓ | ✓ | ✓ | ✓ | ✓ | – |
104
+ | vanillin | 香草醛 | 121-33-5 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
105
+ | acetone | 丙酮 | 67-64-1 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
106
+ | butanone | 丁酮 | 78-93-3 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
107
+ | cyclohexanone | 环己酮 | 108-94-1 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
108
+ | acetophenone | 苯乙酮 | 98-86-2 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
109
+ | camphor | 樟脑 | 76-22-2 | ✓ | ✓ | ✓ | ✓ | – | – |
110
+ | benzene | 苯 | 71-43-2 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
111
+ | toluene | 甲苯 | 108-88-3 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
112
+ | ethylbenzene | 乙苯 | 100-41-4 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
113
+ | o_xylene | 邻二甲苯 | 95-47-6 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
114
+ | m_xylene | 间二甲苯 | 108-38-3 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
115
+ | p_xylene | 对二甲苯 | 106-42-3 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
116
+ | styrene | 苯乙烯 | 100-42-5 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
117
+ | naphthalene | 萘 | 91-20-3 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
118
+ | phenol | 苯酚 | 108-95-2 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
119
+ | eugenol | 丁香酚 | 97-53-0 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
120
+ | anisole | 苯甲醚 | 100-66-3 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
121
+ | aniline | 苯胺 | 62-53-3 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
122
+ | nitrobenzene | 硝基苯 | 98-95-3 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
123
+ | chlorobenzene | 氯苯 | 108-90-7 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
124
+ | pyridine | 吡啶 | 110-86-1 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
125
+ | diethyl_ether | 乙醚 | 60-29-7 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
126
+ | tetrahydrofuran | 四氢呋喃 | 109-99-9 | ✓ | ✓ | ✓ | ✓ | ✓ | – |
127
+ | dioxane_1_4 | 1,4-二氧六环 | 123-91-1 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
128
+ | dichloromethane | 二氯甲烷 | 75-09-2 | ✓ | ✓ | ✓ | – | ✓ | – |
129
+ | chloroform | 氯仿 | 67-66-3 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
130
+ | carbon_tetrachloride | 四氯化碳 | 56-23-5 | ✓ | ✓ | ✓ | ✓ | – | ✓ |
131
+ | dichloroethane_1_2 | 1,2-二氯乙烷 | 107-06-2 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
132
+ | acetonitrile | 乙腈 | 75-05-8 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
133
+ | dmso | 二甲亚砜 | 67-68-5 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
134
+ | dmf | N,N-二甲基甲酰胺 | 68-12-2 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
135
+ | pentane | 正戊烷 | 109-66-0 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
136
+ | hexane | 正己烷 | 110-54-3 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
137
+ | heptane | 正庚烷 | 142-82-5 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
138
+ | octane | 正辛烷 | 111-65-9 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
139
+ | nonane | 正壬烷 | 111-84-2 | ✓ | ✓ | ✓ | – | – | – |
140
+ | decane | 正癸烷 | 124-18-5 | ✓ | ✓ | ✓ | – | ✓ | ✓ |
141
+ | dodecane | 正十二烷 | 112-40-3 | ✓ | ✓ | ✓ | – | – | – |
142
+ | cyclohexane | 环己烷 | 110-82-7 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
143
+ | cyclohexene | 环己烯 | 110-83-8 | ✓ | ✓ | ✓ | ✓ | – | – |
144
+ | limonene | 柠檬烯 | 138-86-3 | ✓ | ✓ | ✓ | – | – | – |
145
+ | water | 水 | 7732-18-5 | ✓ | ✓ | ✓ | – | ✓ | – |
146
+ | hydrogen_peroxide | 过氧化氢 | 7722-84-1 | – | ✓ | – | – | – | – |
147
+ | carbon_dioxide | 二氧化碳 | 124-38-9 | ✓ | ✓ | ✓ | – | – | – |
148
+ | ammonia | 氨 | 7664-41-7 | – | ✓ | ✓ | – | – | – |
149
+ | caffeine | 咖啡因 | 58-08-2 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
150
+ | paracetamol | 对乙酰氨基酚 | 103-90-2 | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ |
151
+ | ibuprofen | 布洛芬 | 15687-27-1 | ✓ | – | ✓ | – | ✓ | ✓ |