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assets/SPX2201/meshes/battery_1.obj

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+f 1140 1142 1141
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+f 1142 1144 1143
+f 1142 1143 1141
+f 1144 1146 1145
+f 1144 1145 1143
+f 1146 1148 1147
+f 1146 1147 1145
+f 1148 1150 1149
+f 1148 1149 1147
+f 1150 1152 1151
+f 1150 1151 1149
+f 1152 1154 1153
+f 1152 1153 1151
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+f 1156 1158 1157
+f 1156 1157 1155
+f 1158 1160 1159
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+f 1160 1162 1161
+f 1160 1161 1159
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+f 1168 1170 1169
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+f 1176 1177 1175
+f 1178 1180 1179
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+f 1180 1182 1181
+f 1180 1181 1179
+f 1182 1184 1183
+f 1182 1183 1181
+f 1184 1186 1185
+f 1184 1185 1183
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+f 1190 1192 1191
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+f 1222 1223 1221
+f 1224 1130 1129
+f 1224 1129 1223

assets/reactions/applied_sx20_kinetics_library/说明.md

@@ -0,0 +1,9 @@
+# SX20 实测光学参考与动力学教学库
+
+适用 instrument.applied_sx20 / CHEM-074。
+
+63 种真实物质的吸收、荧光谱与量子产率，来自 PhotochemCAD/OMLC。保留原始文件、单位换算、溶剂条件、测量带宽和 SHA256；仪器为源文献的 Cary/Spex，不冒充 SX20 实测。
+
+每条真正的动力学常数与时间曲线均为 null。A→I→P 是显式宿主光学态教学代理，速率和中间态/产物响应不来自上述静态光谱。另附 Karayannis 1976 DCPI/抗坏血酸实测速率参数 56.5±0.6 m³/(mol·s)，但摘要缺温度/pH，不与其他条件拼接，不自动用于运行样品。
+
+至少50种实测光学模板已具备；至少50种实测反应时间曲线未取得。仅在源波段、源溶剂、声明假设内使用。外部分发许可审查 not_run；不声明CC0。

assets/reactions/arradiance_gemstarxt_ald_library/说明.md

@@ -0,0 +1,7 @@
+# GEMStar XT-SP ALD参考库
+
+资产 instrument.arradiance_gemstarxt。三种原始文献GPC锚点，SI换算，条件与缺失值逐条保留。热ALD与PEALD不共享标定。
+
+另附Kim、Kim、Park的ALD数据集v2.1人工标注corrected test84表，CC-BY4.0，DOI10.5281/zenodo.22653094；109行不等于109种材料，字段关联未逐篇独立复核，故全部runnable=false。不采用LLM抽取表为真实动力学。
+
+重建：python outputs/expansion_batch04/t5_automation/arradiance_gemstarxt/build_evidence.py。精度、厚度、实际仪器校准与50种物质完整工艺模板仍未验证。

assets/reactions/biotage_selekt_uv_library/说明.md

@@ -0,0 +1,7 @@
+# Selekt UV参考库
+
+60种不同物质的真实光吸收数据，来自PhotochemCAD作者数据的OMLC整理。每条保留原始谱、缩放后消光系数、原测溶剂文本、元数据和SHA256；UV窗口裁剪至200–400nm，M^-1cm^-1乘0.1转为m²/mol。数据支持光学参考，不提供实测Selekt色谱/保留时间/回收率。运行保留/展宽系数均宿主assumption；跨溶剂响应因子另行声明。
+
+来源：https://omlc.org/spectra/PhotochemCAD/ 与 https://photochemcad.com/download 。尊重PhotochemCAD作者和各原始文献归属；公开研究/教学数据，未发现独立开放再分发许可，不宣称CC0或商业授权。缓存仅用于本项目研究验证；重新公开发布需审查原数据许可。
+
+重建：conda activate matterix 后运行 python outputs/expansion_batch03/t2_vacuum/biotage_selekt/build_templates.py 。模板类型instrument.biotage_selekt；缺失温度/pH数值为null，不从名称猜测。

assets/reactions/bruker_magnettechesr5000_epr_library/说明.md

@@ -0,0 +1,70 @@
+# Magnettech ESR5000 EPR 参数模板库
+
+专用于 bruker_magnettechesr5000 / instrument.bruker_magnettechesr5000。60种经人工筛选的DMPO/PBN自旋捕获加合物；真实文献aN/aH数值来自NIEHS公开CSV，每条保留原始行、文献和溶剂。不是60条实测原始谱，也不是60种游离自由基的直接谱。缺失g、线宽、温度与微波频率为null；正向谱线由显式假设合成。
+
+源G×1e-4转换为T。模型只包含14N(I=1)与一个已报道beta-1H(I=1/2)；不解析未知/备注额外耦合、各向异性、交换或反应动力学。命名/结构式人工检查去除明显同义重复，全库规范结构/InChI校验not_run。
+
+来源：https://www.niehs.nih.gov/sites/default/files/2025-07/spintrap_data.zip，NIEHS Spin Trap Database；原论文归属逐条保留。公开下载不代表原论文/厂家图片可再分发；许可全面审查not_run。
+
+|ID|捕获剂|原始自由基标记|aN/T|aH/T|溶剂|
+|---|---|---|---|---|---|
+|niehs_109|DMPO|.C(CH3)3|0.001423|0.002088|BZ|
+|niehs_110|DMPO|.C(CN)(CH3)2|0.00146|0.00204|MH|
+|niehs_113|DMPO|.C(OH)(CH3)2|0.0014500000000000001|0.00248|AC|
+|niehs_122|DMPO|.C(OH)2CH(OH)CH2OH|0.0015800000000000002|0.0022800000000000003|AQ08P5|
+|niehs_168|DMPO|.C6H5|0.00142|0.00204|AC|
+|niehs_196|DMPO|.CH(CH3)2|0.0016100000000000003|0.00244|AQ07P4|
+|niehs_197|DMPO|.CH(CN)C6H5|0.0014390000000000002|0.002063|BZ|
+|niehs_199|DMPO|.CH(OH)(CH2)2CH3|0.001489|0.002272|BZ|
+|niehs_200|DMPO|.CH(OH)C2H5|0.0016|0.0022600000000000003|AQ PR n|
+|niehs_202|DMPO|.CH(OH)CH3|0.0015800000000000002|0.0022800000000000003|AQ|
+|niehs_261|DMPO|.CH2(CH2)2CH3|0.0014240000000000001|0.0020410000000000003|BZ|
+|niehs_265|DMPO|.CH2C(OH)(CH3)2|0.0016|0.00232|AQ07|
+|niehs_268|DMPO|.CH2C6H5|0.0016|0.0022|AQ07P5|
+|niehs_271|DMPO|.CH2CH(NH3+)CO2-|0.0016|0.0022500000000000003|AQ07P5|
+|niehs_272|DMPO|.CH2CH2OH|0.001598|0.002283|AQ0|
+|niehs_273|DMPO|.CH2CH3|0.0016300000000000002|0.00235|AQ07P5|
+|niehs_280|DMPO|.CH2OH|0.00159|0.0023|AQ|
+|niehs_298|DMPO|.CH2SOCH3|0.0015800000000000002|0.0022800000000000003|AQ08P3|
+|niehs_299|DMPO|.CH3|0.00142|0.0021600000000000005|AC|
+|niehs_342|DMPO|.CN|0.0015500000000000002|0.00189|AQ07P8|
+|niehs_379|DMPO|.COC6H5|0.001399|0.001557|BZ|
+|niehs_380|DMPO|.COCH3|0.0013300000000000002|0.00175|AC|
+|niehs_381|DMPO|.COH|0.001403|0.0017870000000000002|BZ|
+|niehs_384|DMPO|.CON(CH3)2|0.00143|0.0017370000000000003|BZ|
+|niehs_385|DMPO|.CONH2|0.001545|0.002052|AQ|
+|niehs_1197|DMPO|.SCH2CO2H|0.0015300000000000001|0.0017070000000000002|AQ07P4|
+|niehs_1199|DMPO|.SCH3|0.001533|0.0018000000000000002|AQ07P4|
+|niehs_1203|DMPO|.SO3-|0.00144|0.00159|AQ|
+|niehs_5148|PBN|.C(CH3)2NO2|0.00147|0.00026000000000000003|AN|
+|niehs_5161|PBN|.C(CN)(CH3)2|0.0014050000000000002|0.00031|BZ|
+|niehs_5168|PBN|.C(NO2)2CH3|0.00146|0.00047000000000000004|AN|
+|niehs_5172|PBN|.C(NO2)3|0.00146|0.00048|AC|
+|niehs_5190|PBN|.C(OH)(C6H5)CH3|0.0014500000000000001|0.00029|MPR|
+|niehs_5192|PBN|.C(OH)(CH2OH)2|0.00159|0.00035|AQ|
+|niehs_5193|PBN|.C(OH)(CH3)2|0.0014800000000000002|0.00034|AC|
+|niehs_5207|PBN|.C(OH)(CH3)C2H5|0.00149|0.00033|BU s|
+|niehs_5533|PBN|.CH(C6H5)CH2OH|0.001536|0.00035600000000000003|PE AQ 9:1|
+|niehs_5537|PBN|.CH(CH3)2|0.00162|0.00025|AQ07P4|
+|niehs_5558|PBN|.CH(OC2H5)CH3|0.001441|0.00010600000000000002|BZ|
+|niehs_5559|PBN|.CH(OC3H7)C6H5|0.00141|0.000151|BZ|
+|niehs_5560|PBN|.CH(OC6H5)C6H5|0.0013000000000000002|0.000144|BZ|
+|niehs_5569|PBN|.CH(OH)(CH2)2CH3|0.001546|0.000361|BU n AQ5:1|
+|niehs_5570|PBN|.CH(OH)C2H5|0.00152|0.00035|PR|
+|niehs_5588|PBN|.CH(OH)CH(CH3)2|0.00152|0.00031|BU i|
+|niehs_5591|PBN|.CH(OH)CH2C6H5|0.0015|0.00032|PET|
+|niehs_5595|PBN|.CH(OH)CH2OH|0.0015300000000000001|0.00033|EG|
+|niehs_5600|PBN|.CH(OH)CH3|0.0016|0.00034|AQ|
+|niehs_5642|PBN|.CH2(CH2)2CH3|0.0014880000000000002|0.000305|AN|
+|niehs_5650|PBN|.CH2C6H5|0.0013880000000000001|0.000231|BZ|
+|niehs_5664|PBN|.CH2CH2CH2OH|0.0015|0.00035|PR n|
+|niehs_5665|PBN|.CH2CH2CH3|0.0013800000000000002|0.00032|BZ|
+|niehs_5666|PBN|.CH2CH2OH|0.0013830000000000001|0.000183|ME|
+|niehs_5669|PBN|.CH2CH3|0.0016300000000000002|0.00032|AQ07P5|
+|niehs_5680|PBN|.CH2CH=CH2|0.0014500000000000001|0.00035|CT|
+|niehs_5681|PBN|.CH2CN|0.001443|0.00021|AN|
+|niehs_5683|PBN|.CH2COCH3|0.00143|0.00022999999999999998|AC|
+|niehs_5690|PBN|.CH2N(C6H5)CH3|0.0013900000000000002|0.00021|BZ|
+|niehs_5691|PBN|.CH2N(CH3)(CHO)|0.00149|0.00032|DMF|
+|niehs_5693|PBN|.CH2NH2|0.001462|0.000351|AQ|
+|niehs_5868|PBN|.CN|0.0015|0.000202|AC|

assets/reactions/bruker_minispecmq20_relaxometry_library/templates.json

@@ -0,0 +1,1917 @@
+{
+  "asset_type_id": "instrument.bruker_minispecmq20",
+  "templates": [
+    {
+      "substance_id": "patent_dichelate_dichelate_1",
+      "name": "dichelate_1",
+      "r1_m3_mol_s": 4.9,
+      "r2_m3_mol_s": 5.6,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 313.15,
+        "medium_id": "water",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US5650133A/en",
+      "locator": "Table 2, 12 different linked macrocyclic dichelates; footnote a",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_dichelate.html",
+      "source_sha256": "cb800ca2d5f9962aca650a69b95018f9332373380ef22994ec6cc9ce5aed5913",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 4.9,
+        "r2": 5.6,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Table footnote spells 20 mHz; preceding experimental text says 20 MHz. Normalize to MHz and retain typo as conflict. Per Gd, not per dimer; no viscosity concentrations reused as relaxivity study concentrations."
+      ]
+    },
+    {
+      "substance_id": "patent_dichelate_dichelate_2",
+      "name": "dichelate_2",
+      "r1_m3_mol_s": 5.6,
+      "r2_m3_mol_s": 5.5,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 313.15,
+        "medium_id": "water",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US5650133A/en",
+      "locator": "Table 2, 12 different linked macrocyclic dichelates; footnote a",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_dichelate.html",
+      "source_sha256": "cb800ca2d5f9962aca650a69b95018f9332373380ef22994ec6cc9ce5aed5913",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 5.6,
+        "r2": 5.5,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Table footnote spells 20 mHz; preceding experimental text says 20 MHz. Normalize to MHz and retain typo as conflict. Per Gd, not per dimer; no viscosity concentrations reused as relaxivity study concentrations."
+      ]
+    },
+    {
+      "substance_id": "patent_dichelate_dichelate_3",
+      "name": "dichelate_3",
+      "r1_m3_mol_s": 5.2,
+      "r2_m3_mol_s": 4.9,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 313.15,
+        "medium_id": "water",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US5650133A/en",
+      "locator": "Table 2, 12 different linked macrocyclic dichelates; footnote a",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_dichelate.html",
+      "source_sha256": "cb800ca2d5f9962aca650a69b95018f9332373380ef22994ec6cc9ce5aed5913",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 5.2,
+        "r2": 4.9,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Table footnote spells 20 mHz; preceding experimental text says 20 MHz. Normalize to MHz and retain typo as conflict. Per Gd, not per dimer; no viscosity concentrations reused as relaxivity study concentrations."
+      ]
+    },
+    {
+      "substance_id": "patent_dichelate_dichelate_4",
+      "name": "dichelate_4",
+      "r1_m3_mol_s": 5.5,
+      "r2_m3_mol_s": 6.2,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 313.15,
+        "medium_id": "water",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US5650133A/en",
+      "locator": "Table 2, 12 different linked macrocyclic dichelates; footnote a",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_dichelate.html",
+      "source_sha256": "cb800ca2d5f9962aca650a69b95018f9332373380ef22994ec6cc9ce5aed5913",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 5.5,
+        "r2": 6.2,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Table footnote spells 20 mHz; preceding experimental text says 20 MHz. Normalize to MHz and retain typo as conflict. Per Gd, not per dimer; no viscosity concentrations reused as relaxivity study concentrations."
+      ]
+    },
+    {
+      "substance_id": "patent_dichelate_dichelate_5",
+      "name": "dichelate_5",
+      "r1_m3_mol_s": 6.1,
+      "r2_m3_mol_s": 6.9,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 313.15,
+        "medium_id": "water",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US5650133A/en",
+      "locator": "Table 2, 12 different linked macrocyclic dichelates; footnote a",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_dichelate.html",
+      "source_sha256": "cb800ca2d5f9962aca650a69b95018f9332373380ef22994ec6cc9ce5aed5913",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 6.1,
+        "r2": 6.9,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Table footnote spells 20 mHz; preceding experimental text says 20 MHz. Normalize to MHz and retain typo as conflict. Per Gd, not per dimer; no viscosity concentrations reused as relaxivity study concentrations."
+      ]
+    },
+    {
+      "substance_id": "patent_dichelate_dichelate_6",
+      "name": "dichelate_6",
+      "r1_m3_mol_s": 5.8,
+      "r2_m3_mol_s": 6.6,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 313.15,
+        "medium_id": "water",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US5650133A/en",
+      "locator": "Table 2, 12 different linked macrocyclic dichelates; footnote a",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_dichelate.html",
+      "source_sha256": "cb800ca2d5f9962aca650a69b95018f9332373380ef22994ec6cc9ce5aed5913",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 5.8,
+        "r2": 6.6,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Table footnote spells 20 mHz; preceding experimental text says 20 MHz. Normalize to MHz and retain typo as conflict. Per Gd, not per dimer; no viscosity concentrations reused as relaxivity study concentrations."
+      ]
+    },
+    {
+      "substance_id": "patent_dichelate_dichelate_7",
+      "name": "dichelate_7",
+      "r1_m3_mol_s": 5.1,
+      "r2_m3_mol_s": 5.9,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 313.15,
+        "medium_id": "water",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US5650133A/en",
+      "locator": "Table 2, 12 different linked macrocyclic dichelates; footnote a",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_dichelate.html",
+      "source_sha256": "cb800ca2d5f9962aca650a69b95018f9332373380ef22994ec6cc9ce5aed5913",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 5.1,
+        "r2": 5.9,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Table footnote spells 20 mHz; preceding experimental text says 20 MHz. Normalize to MHz and retain typo as conflict. Per Gd, not per dimer; no viscosity concentrations reused as relaxivity study concentrations."
+      ]
+    },
+    {
+      "substance_id": "patent_dichelate_dichelate_8",
+      "name": "dichelate_8",
+      "r1_m3_mol_s": 4.7,
+      "r2_m3_mol_s": 4.8,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 313.15,
+        "medium_id": "water",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US5650133A/en",
+      "locator": "Table 2, 12 different linked macrocyclic dichelates; footnote a",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_dichelate.html",
+      "source_sha256": "cb800ca2d5f9962aca650a69b95018f9332373380ef22994ec6cc9ce5aed5913",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 4.7,
+        "r2": 4.8,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Table footnote spells 20 mHz; preceding experimental text says 20 MHz. Normalize to MHz and retain typo as conflict. Per Gd, not per dimer; no viscosity concentrations reused as relaxivity study concentrations."
+      ]
+    },
+    {
+      "substance_id": "patent_dichelate_dichelate_9",
+      "name": "dichelate_9",
+      "r1_m3_mol_s": 4.7,
+      "r2_m3_mol_s": 5.7,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 313.15,
+        "medium_id": "water",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US5650133A/en",
+      "locator": "Table 2, 12 different linked macrocyclic dichelates; footnote a",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_dichelate.html",
+      "source_sha256": "cb800ca2d5f9962aca650a69b95018f9332373380ef22994ec6cc9ce5aed5913",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 4.7,
+        "r2": 5.7,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Table footnote spells 20 mHz; preceding experimental text says 20 MHz. Normalize to MHz and retain typo as conflict. Per Gd, not per dimer; no viscosity concentrations reused as relaxivity study concentrations."
+      ]
+    },
+    {
+      "substance_id": "patent_dichelate_dichelate_10",
+      "name": "dichelate_10",
+      "r1_m3_mol_s": 5.0,
+      "r2_m3_mol_s": 6.5,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 313.15,
+        "medium_id": "water",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US5650133A/en",
+      "locator": "Table 2, 12 different linked macrocyclic dichelates; footnote a",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_dichelate.html",
+      "source_sha256": "cb800ca2d5f9962aca650a69b95018f9332373380ef22994ec6cc9ce5aed5913",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 5.0,
+        "r2": 6.5,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Table footnote spells 20 mHz; preceding experimental text says 20 MHz. Normalize to MHz and retain typo as conflict. Per Gd, not per dimer; no viscosity concentrations reused as relaxivity study concentrations."
+      ]
+    },
+    {
+      "substance_id": "patent_dichelate_dichelate_11",
+      "name": "dichelate_11",
+      "r1_m3_mol_s": 4.4,
+      "r2_m3_mol_s": 5.3,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 313.15,
+        "medium_id": "water",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US5650133A/en",
+      "locator": "Table 2, 12 different linked macrocyclic dichelates; footnote a",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_dichelate.html",
+      "source_sha256": "cb800ca2d5f9962aca650a69b95018f9332373380ef22994ec6cc9ce5aed5913",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 4.4,
+        "r2": 5.3,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Table footnote spells 20 mHz; preceding experimental text says 20 MHz. Normalize to MHz and retain typo as conflict. Per Gd, not per dimer; no viscosity concentrations reused as relaxivity study concentrations."
+      ]
+    },
+    {
+      "substance_id": "patent_dichelate_dichelate_12",
+      "name": "dichelate_12",
+      "r1_m3_mol_s": 5.7,
+      "r2_m3_mol_s": 7.1,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 313.15,
+        "medium_id": "water",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US5650133A/en",
+      "locator": "Table 2, 12 different linked macrocyclic dichelates; footnote a",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_dichelate.html",
+      "source_sha256": "cb800ca2d5f9962aca650a69b95018f9332373380ef22994ec6cc9ce5aed5913",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 5.7,
+        "r2": 7.1,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Table footnote spells 20 mHz; preceding experimental text says 20 MHz. Normalize to MHz and retain typo as conflict. Per Gd, not per dimer; no viscosity concentrations reused as relaxivity study concentrations."
+      ]
+    },
+    {
+      "substance_id": "patent_uridine_lgd1",
+      "name": "LGd1",
+      "r1_m3_mol_s": 5.1,
+      "r2_m3_mol_s": 7.2,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 309.15,
+        "medium_id": "pbs",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US9290535B2/en",
+      "locator": "Experimental Example 1, Table 1, PBS/no-HSA 20 MHz columns",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_uridine.html",
+      "source_sha256": "0cefb40148061962759675d6b16d28dbe1af2ea8629572a5c1e04bbc21d5a5db",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 5.1,
+        "r2": 7.2,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "LGd2-5 self-aggregate; linear concentration transfer unvalidated, LGd3 reported CMC=0.05 mol/m^3. No HSA columns or 60MHz data used."
+      ]
+    },
+    {
+      "substance_id": "patent_uridine_lgd2",
+      "name": "LGd2",
+      "r1_m3_mol_s": 14.7,
+      "r2_m3_mol_s": 15.9,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 309.15,
+        "medium_id": "pbs",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US9290535B2/en",
+      "locator": "Experimental Example 1, Table 1, PBS/no-HSA 20 MHz columns",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_uridine.html",
+      "source_sha256": "0cefb40148061962759675d6b16d28dbe1af2ea8629572a5c1e04bbc21d5a5db",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 14.7,
+        "r2": 15.9,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "LGd2-5 self-aggregate; linear concentration transfer unvalidated, LGd3 reported CMC=0.05 mol/m^3. No HSA columns or 60MHz data used."
+      ]
+    },
+    {
+      "substance_id": "patent_uridine_lgd3",
+      "name": "LGd3",
+      "r1_m3_mol_s": 30.3,
+      "r2_m3_mol_s": 31.3,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 309.15,
+        "medium_id": "pbs",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US9290535B2/en",
+      "locator": "Experimental Example 1, Table 1, PBS/no-HSA 20 MHz columns",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_uridine.html",
+      "source_sha256": "0cefb40148061962759675d6b16d28dbe1af2ea8629572a5c1e04bbc21d5a5db",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 30.3,
+        "r2": 31.3,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "LGd2-5 self-aggregate; linear concentration transfer unvalidated, LGd3 reported CMC=0.05 mol/m^3. No HSA columns or 60MHz data used."
+      ]
+    },
+    {
+      "substance_id": "patent_uridine_lgd4",
+      "name": "LGd4",
+      "r1_m3_mol_s": 27.1,
+      "r2_m3_mol_s": 26.2,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 309.15,
+        "medium_id": "pbs",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US9290535B2/en",
+      "locator": "Experimental Example 1, Table 1, PBS/no-HSA 20 MHz columns",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_uridine.html",
+      "source_sha256": "0cefb40148061962759675d6b16d28dbe1af2ea8629572a5c1e04bbc21d5a5db",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 27.1,
+        "r2": 26.2,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "LGd2-5 self-aggregate; linear concentration transfer unvalidated, LGd3 reported CMC=0.05 mol/m^3. No HSA columns or 60MHz data used."
+      ]
+    },
+    {
+      "substance_id": "patent_uridine_lgd5",
+      "name": "LGd5",
+      "r1_m3_mol_s": 20.1,
+      "r2_m3_mol_s": 28.71,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 309.15,
+        "medium_id": "pbs",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US9290535B2/en",
+      "locator": "Experimental Example 1, Table 1, PBS/no-HSA 20 MHz columns",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_uridine.html",
+      "source_sha256": "0cefb40148061962759675d6b16d28dbe1af2ea8629572a5c1e04bbc21d5a5db",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 20.1,
+        "r2": 28.71,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "LGd2-5 self-aggregate; linear concentration transfer unvalidated, LGd3 reported CMC=0.05 mol/m^3. No HSA columns or 60MHz data used."
+      ]
+    },
+    {
+      "substance_id": "patent_uridine_gadopentetate_magnevist",
+      "name": "gadopentetate_Magnevist",
+      "r1_m3_mol_s": 4.7,
+      "r2_m3_mol_s": 5.6,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 309.15,
+        "medium_id": "pbs",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US9290535B2/en",
+      "locator": "Experimental Example 1, Table 1, PBS/no-HSA 20 MHz columns",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_uridine.html",
+      "source_sha256": "0cefb40148061962759675d6b16d28dbe1af2ea8629572a5c1e04bbc21d5a5db",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 4.7,
+        "r2": 5.6,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "LGd2-5 self-aggregate; linear concentration transfer unvalidated, LGd3 reported CMC=0.05 mol/m^3. No HSA columns or 60MHz data used."
+      ]
+    },
+    {
+      "substance_id": "patent_uridine_gadodiamide_omniscan",
+      "name": "gadodiamide_Omniscan",
+      "r1_m3_mol_s": 4.41,
+      "r2_m3_mol_s": 5.6,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 309.15,
+        "medium_id": "pbs",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US9290535B2/en",
+      "locator": "Experimental Example 1, Table 1, PBS/no-HSA 20 MHz columns",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_uridine.html",
+      "source_sha256": "0cefb40148061962759675d6b16d28dbe1af2ea8629572a5c1e04bbc21d5a5db",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 4.41,
+        "r2": 5.6,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "LGd2-5 self-aggregate; linear concentration transfer unvalidated, LGd3 reported CMC=0.05 mol/m^3. No HSA columns or 60MHz data used."
+      ]
+    },
+    {
+      "substance_id": "patent_picolinate_p04218_pc2a1pa_sym",
+      "name": "P04218_Pc2a1pa_sym",
+      "r1_m3_mol_s": 3.9,
+      "r2_m3_mol_s": 4.5,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "water",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": [
+          0.5,
+          5.0
+        ]
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US20200123155A1/en",
+      "locator": "Relaxivity studies, water 37C; P04218/P04216/P04213 table",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_picolinate.html",
+      "source_sha256": "705b62790b3d03b97863b1fb632aba87c8f18e2233af910cc5fe59efc544a688",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 3.9,
+        "r2": 4.5,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Original table unit omits volume; concentration method explicitly uses 0.5–5 mM; normalize with equation R=R0+r*[Gd]."
+      ]
+    },
+    {
+      "substance_id": "patent_picolinate_p04216_pc2a1pa_asym",
+      "name": "P04216_Pc2a1pa_asym",
+      "r1_m3_mol_s": 3.7,
+      "r2_m3_mol_s": 4.1,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "water",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": [
+          0.5,
+          5.0
+        ]
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US20200123155A1/en",
+      "locator": "Relaxivity studies, water 37C; P04218/P04216/P04213 table",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_picolinate.html",
+      "source_sha256": "705b62790b3d03b97863b1fb632aba87c8f18e2233af910cc5fe59efc544a688",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 3.7,
+        "r2": 4.1,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Original table unit omits volume; concentration method explicitly uses 0.5–5 mM; normalize with equation R=R0+r*[Gd]."
+      ]
+    },
+    {
+      "substance_id": "patent_picolinate_p04213_pc1a2pa_sym",
+      "name": "P04213_Pc1a2pa_sym",
+      "r1_m3_mol_s": 1.9,
+      "r2_m3_mol_s": 2.1,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "water",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": [
+          0.5,
+          5.0
+        ]
+      },
+      "evidence": "measured_literature",
+      "source": "https://patents.google.com/patent/US20200123155A1/en",
+      "locator": "Relaxivity studies, water 37C; P04218/P04216/P04213 table",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/patent_picolinate.html",
+      "source_sha256": "705b62790b3d03b97863b1fb632aba87c8f18e2233af910cc5fe59efc544a688",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 1.9,
+        "r2": 2.1,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Original table unit omits volume; concentration method explicitly uses 0.5–5 mM; normalize with equation R=R0+r*[Gd]."
+      ]
+    },
+    {
+      "substance_id": "pmc4095929_gd3_dotalap",
+      "name": "Gd3_DOTAlaP",
+      "r1_m3_mol_s": 6.4,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "pbs",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC4095929/",
+      "locator": "Table 2 (not Table 4 HSA)",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC4095929.xml",
+      "source_sha256": "9e1319ebae2e09a5e3b2db05a646748dac72e63f9a7c0051dcea56c4fe0906c9",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 6.4,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        ""
+      ]
+    },
+    {
+      "substance_id": "pmc4095929_gd4a",
+      "name": "Gd4a",
+      "r1_m3_mol_s": 3.7,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "pbs",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC4095929/",
+      "locator": "Table 2 (not Table 4 HSA)",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC4095929.xml",
+      "source_sha256": "9e1319ebae2e09a5e3b2db05a646748dac72e63f9a7c0051dcea56c4fe0906c9",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 3.7,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        ""
+      ]
+    },
+    {
+      "substance_id": "pmc4095929_gd4b",
+      "name": "Gd4b",
+      "r1_m3_mol_s": 3.9,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "pbs",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC4095929/",
+      "locator": "Table 2 (not Table 4 HSA)",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC4095929.xml",
+      "source_sha256": "9e1319ebae2e09a5e3b2db05a646748dac72e63f9a7c0051dcea56c4fe0906c9",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 3.9,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        ""
+      ]
+    },
+    {
+      "substance_id": "pmc4095929_gd5a",
+      "name": "Gd5a",
+      "r1_m3_mol_s": 5.3,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "pbs",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC4095929/",
+      "locator": "Table 2 (not Table 4 HSA)",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC4095929.xml",
+      "source_sha256": "9e1319ebae2e09a5e3b2db05a646748dac72e63f9a7c0051dcea56c4fe0906c9",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 5.3,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        ""
+      ]
+    },
+    {
+      "substance_id": "pmc4095929_gd5b",
+      "name": "Gd5b",
+      "r1_m3_mol_s": 3.2,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "pbs",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC4095929/",
+      "locator": "Table 2 (not Table 4 HSA)",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC4095929.xml",
+      "source_sha256": "9e1319ebae2e09a5e3b2db05a646748dac72e63f9a7c0051dcea56c4fe0906c9",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 3.2,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        ""
+      ]
+    },
+    {
+      "substance_id": "pmc8069257_gdl1",
+      "name": "GdL1",
+      "r1_m3_mol_s": 8.26,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 298.15,
+        "medium_id": "water",
+        "pH": 7.5,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC8069257/",
+      "locator": "Table 1 Gd (not Eu) r1 column",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC8069257.xml",
+      "source_sha256": "bb21d3c718e97b917762ee52858b3fc9976d4704d5f3be1b9726ce3c212bfbd4",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 8.26,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Table pH7.5 differs from NMRD methods pH7.00/7.17/7.36/6.98; use table condition, full buffer composition unknown."
+      ]
+    },
+    {
+      "substance_id": "pmc8069257_gdl2",
+      "name": "GdL2",
+      "r1_m3_mol_s": 4.02,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 298.15,
+        "medium_id": "water",
+        "pH": 7.5,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC8069257/",
+      "locator": "Table 1 Gd (not Eu) r1 column",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC8069257.xml",
+      "source_sha256": "bb21d3c718e97b917762ee52858b3fc9976d4704d5f3be1b9726ce3c212bfbd4",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 4.02,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Table pH7.5 differs from NMRD methods pH7.00/7.17/7.36/6.98; use table condition, full buffer composition unknown."
+      ]
+    },
+    {
+      "substance_id": "pmc8069257_gdl3",
+      "name": "GdL3",
+      "r1_m3_mol_s": 3.27,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 298.15,
+        "medium_id": "water",
+        "pH": 7.5,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC8069257/",
+      "locator": "Table 1 Gd (not Eu) r1 column",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC8069257.xml",
+      "source_sha256": "bb21d3c718e97b917762ee52858b3fc9976d4704d5f3be1b9726ce3c212bfbd4",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 3.27,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Table pH7.5 differs from NMRD methods pH7.00/7.17/7.36/6.98; use table condition, full buffer composition unknown."
+      ]
+    },
+    {
+      "substance_id": "pmc8069257_gdl4",
+      "name": "GdL4",
+      "r1_m3_mol_s": 3.65,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 298.15,
+        "medium_id": "water",
+        "pH": 7.5,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC8069257/",
+      "locator": "Table 1 Gd (not Eu) r1 column",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC8069257.xml",
+      "source_sha256": "bb21d3c718e97b917762ee52858b3fc9976d4704d5f3be1b9726ce3c212bfbd4",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 3.65,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Table pH7.5 differs from NMRD methods pH7.00/7.17/7.36/6.98; use table condition, full buffer composition unknown."
+      ]
+    },
+    {
+      "substance_id": "pmc5962812_gd2l1",
+      "name": "Gd2L1",
+      "r1_m3_mol_s": 8.7,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 298.0,
+        "medium_id": "water",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC5962812/",
+      "locator": "Table 1, 298K row, newly measured binuclear complexes only",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC5962812.xml",
+      "source_sha256": "a454902242de3e3094c007e2116085deff95f0c2d3cbd7c96f1c1242467eaa24",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 8.7,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Per Gd ion; exclude HPDO3A and DOTAMAP-En comparator literature rows."
+      ]
+    },
+    {
+      "substance_id": "pmc5962812_gd2l2",
+      "name": "Gd2L2",
+      "r1_m3_mol_s": 9.5,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 298.0,
+        "medium_id": "water",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC5962812/",
+      "locator": "Table 1, 298K row, newly measured binuclear complexes only",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC5962812.xml",
+      "source_sha256": "a454902242de3e3094c007e2116085deff95f0c2d3cbd7c96f1c1242467eaa24",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 9.5,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Per Gd ion; exclude HPDO3A and DOTAMAP-En comparator literature rows."
+      ]
+    },
+    {
+      "substance_id": "pmc8769378_gdl1",
+      "name": "GdL1",
+      "r1_m3_mol_s": 4.7,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 298.0,
+        "medium_id": "nacl_0p15M",
+        "pH": 7.4,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC8769378/",
+      "locator": "Relaxometric Characterization opening paragraph, not fitted species of Table 2",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC8769378.xml",
+      "source_sha256": "85dfd9f644fd91704f5fea33093f94beb7a80fb207eb9e9e86489606c6b9709d",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 4.7,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Text states20MHz; adjacent pH profiles at21MHz must not be substituted; ionic matrix follows characterization methods."
+      ]
+    },
+    {
+      "substance_id": "pmc8769378_gdl2",
+      "name": "GdL2",
+      "r1_m3_mol_s": 5.1,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 298.0,
+        "medium_id": "nacl_0p15M",
+        "pH": 7.4,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC8769378/",
+      "locator": "Relaxometric Characterization opening paragraph, not fitted species of Table 2",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC8769378.xml",
+      "source_sha256": "85dfd9f644fd91704f5fea33093f94beb7a80fb207eb9e9e86489606c6b9709d",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 5.1,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Text states20MHz; adjacent pH profiles at21MHz must not be substituted; ionic matrix follows characterization methods."
+      ]
+    },
+    {
+      "substance_id": "pmc8456821_gd2pcta2",
+      "name": "Gd2PCTA2",
+      "r1_m3_mol_s": 12.0,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 298.0,
+        "medium_id": "water",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC8456821/",
+      "locator": "Table 1 20r1 at298K; new dimers only",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC8456821.xml",
+      "source_sha256": "042943058059145c423ae5561a2acc0e03318756a2e2bf643fefda37c533134f",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 12.0,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Per Gd, molecular r twice these numbers; monomer comparators from other papers excluded."
+      ]
+    },
+    {
+      "substance_id": "pmc8456821_gd2aazta2",
+      "name": "Gd2AAZTA2",
+      "r1_m3_mol_s": 12.5,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 298.0,
+        "medium_id": "water",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC8456821/",
+      "locator": "Table 1 20r1 at298K; new dimers only",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC8456821.xml",
+      "source_sha256": "042943058059145c423ae5561a2acc0e03318756a2e2bf643fefda37c533134f",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 12.5,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Per Gd, molecular r twice these numbers; monomer comparators from other papers excluded."
+      ]
+    },
+    {
+      "substance_id": "pmc11510030_gdcl3",
+      "name": "GdCl3",
+      "r1_m3_mol_s": 14.1,
+      "r2_m3_mol_s": 17.0,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 298.0,
+        "medium_id": "d2o_90_h2o_10",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": [
+          0.2,
+          10.0
+        ]
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC11510030/",
+      "locator": "Tables A4/A5, first20MHz row; Figure2 temperature; Methods solvent",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC11510030.xml",
+      "source_sha256": "88a0e8ad8dc66cc3ec810c1208c6dfd705aa43b210b75cfafddabcd2e2946445",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 14.1,
+        "r2": 17.0,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Solvent 90%D2O/10%H2O, not pure H2O. r1 uncertainties .4,.01,.009,.01; r2 .8,.03,.02,.02. Study0.2,0.5,1,2,5,10mM; baselineR1~.11s^-1 not imposed on unrelated media."
+      ]
+    },
+    {
+      "substance_id": "pmc11510030_dycl3",
+      "name": "DyCl3",
+      "r1_m3_mol_s": 0.52,
+      "r2_m3_mol_s": 0.574,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 298.0,
+        "medium_id": "d2o_90_h2o_10",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": [
+          0.2,
+          10.0
+        ]
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC11510030/",
+      "locator": "Tables A4/A5, first20MHz row; Figure2 temperature; Methods solvent",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC11510030.xml",
+      "source_sha256": "88a0e8ad8dc66cc3ec810c1208c6dfd705aa43b210b75cfafddabcd2e2946445",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 0.52,
+        "r2": 0.574,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Solvent 90%D2O/10%H2O, not pure H2O. r1 uncertainties .4,.01,.009,.01; r2 .8,.03,.02,.02. Study0.2,0.5,1,2,5,10mM; baselineR1~.11s^-1 not imposed on unrelated media."
+      ]
+    },
+    {
+      "substance_id": "pmc11510030_hocl3",
+      "name": "HoCl3",
+      "r1_m3_mol_s": 0.36,
+      "r2_m3_mol_s": 0.39,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 298.0,
+        "medium_id": "d2o_90_h2o_10",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": [
+          0.2,
+          10.0
+        ]
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC11510030/",
+      "locator": "Tables A4/A5, first20MHz row; Figure2 temperature; Methods solvent",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC11510030.xml",
+      "source_sha256": "88a0e8ad8dc66cc3ec810c1208c6dfd705aa43b210b75cfafddabcd2e2946445",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 0.36,
+        "r2": 0.39,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Solvent 90%D2O/10%H2O, not pure H2O. r1 uncertainties .4,.01,.009,.01; r2 .8,.03,.02,.02. Study0.2,0.5,1,2,5,10mM; baselineR1~.11s^-1 not imposed on unrelated media."
+      ]
+    },
+    {
+      "substance_id": "pmc11510030_ercl3",
+      "name": "ErCl3",
+      "r1_m3_mol_s": 0.416,
+      "r2_m3_mol_s": 0.442,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 298.0,
+        "medium_id": "d2o_90_h2o_10",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": [
+          0.2,
+          10.0
+        ]
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC11510030/",
+      "locator": "Tables A4/A5, first20MHz row; Figure2 temperature; Methods solvent",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC11510030.xml",
+      "source_sha256": "88a0e8ad8dc66cc3ec810c1208c6dfd705aa43b210b75cfafddabcd2e2946445",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 0.416,
+        "r2": 0.442,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Solvent 90%D2O/10%H2O, not pure H2O. r1 uncertainties .4,.01,.009,.01; r2 .8,.03,.02,.02. Study0.2,0.5,1,2,5,10mM; baselineR1~.11s^-1 not imposed on unrelated media."
+      ]
+    },
+    {
+      "substance_id": "pmc6767212_mn_1_4_do2p",
+      "name": "Mn_1_4_do2p",
+      "r1_m3_mol_s": 1.96,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "water",
+        "pH": 9.5,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": 5.0,
+        "valid_concentration_range_mol_m3": [
+          5.0,
+          5.0
+        ]
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC6767212/",
+      "locator": "Table4 new compounds and experimental paragraph; exclude literature comparators",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC6767212.xml",
+      "source_sha256": "8b507b0de22a456195914c2e2a27d172670bb2c16feefcf1a497c1d92c318b7b",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 1.96,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        ""
+      ]
+    },
+    {
+      "substance_id": "pmc6767212_mn_1_4_do2poet",
+      "name": "Mn_1_4_do2pOEt",
+      "r1_m3_mol_s": 2.0,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "water",
+        "pH": 9.0,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": 5.0,
+        "valid_concentration_range_mol_m3": [
+          5.0,
+          5.0
+        ]
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC6767212/",
+      "locator": "Table4 new compounds and experimental paragraph",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC6767212.xml",
+      "source_sha256": "8b507b0de22a456195914c2e2a27d172670bb2c16feefcf1a497c1d92c318b7b",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 2.0,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        ""
+      ]
+    },
+    {
+      "substance_id": "pmc6767212_mn_bn2do2ph",
+      "name": "Mn_Bn2do2pH",
+      "r1_m3_mol_s": 1.37,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "water",
+        "pH": 9.0,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": 5.0,
+        "valid_concentration_range_mol_m3": [
+          5.0,
+          5.0
+        ]
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC6767212/",
+      "locator": "Table4 new compounds and experimental paragraph",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC6767212.xml",
+      "source_sha256": "8b507b0de22a456195914c2e2a27d172670bb2c16feefcf1a497c1d92c318b7b",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 1.37,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        ""
+      ]
+    },
+    {
+      "substance_id": "pmc6767212_gd_1_4_do2p",
+      "name": "Gd_1_4_do2p",
+      "r1_m3_mol_s": 5.42,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "water",
+        "pH": 8.5,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": 5.0,
+        "valid_concentration_range_mol_m3": [
+          5.0,
+          5.0
+        ]
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC6767212/",
+      "locator": "Table4 Gd1,4-do2p; Methods pH8.5",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC6767212.xml",
+      "source_sha256": "8b507b0de22a456195914c2e2a27d172670bb2c16feefcf1a497c1d92c318b7b",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 5.42,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        ""
+      ]
+    },
+    {
+      "substance_id": "pmc3532952_gdl1_dotala",
+      "name": "GdL1_DOTAla",
+      "r1_m3_mol_s": 8.1,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "aqueous_unspecified",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3532952/",
+      "locator": "Table3 first7 rows; authors own measurements. Exclude MS325 and A/B/C literature comparators",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC3532952.html",
+      "source_sha256": "28443c0635c7b1f247a844950324db4a50177c6d6afd5f9c3d8cba41b94c1408",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 8.1,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Per Gd. Methods give0.01–0.5mM compound-dependent but do not unambiguously assign medium to each Table3 sample. Medium/pH unknown, not borrow PBS/HSA or17O HEPES conditions."
+      ]
+    },
+    {
+      "substance_id": "pmc3532952_gd2l2_dotala",
+      "name": "Gd2L2_DOTAla",
+      "r1_m3_mol_s": 10.8,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "aqueous_unspecified",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3532952/",
+      "locator": "Table3 first7 rows; authors own measurements. Exclude MS325 and A/B/C literature comparators",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC3532952.html",
+      "source_sha256": "28443c0635c7b1f247a844950324db4a50177c6d6afd5f9c3d8cba41b94c1408",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 10.8,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Per Gd. Methods give0.01–0.5mM compound-dependent but do not unambiguously assign medium to each Table3 sample. Medium/pH unknown, not borrow PBS/HSA or17O HEPES conditions."
+      ]
+    },
+    {
+      "substance_id": "pmc3532952_gd3l3_dotala",
+      "name": "Gd3L3_DOTAla",
+      "r1_m3_mol_s": 13.2,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "aqueous_unspecified",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3532952/",
+      "locator": "Table3 first7 rows; authors own measurements. Exclude MS325 and A/B/C literature comparators",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC3532952.html",
+      "source_sha256": "28443c0635c7b1f247a844950324db4a50177c6d6afd5f9c3d8cba41b94c1408",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 13.2,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Per Gd. Methods give0.01–0.5mM compound-dependent but do not unambiguously assign medium to each Table3 sample. Medium/pH unknown, not borrow PBS/HSA or17O HEPES conditions."
+      ]
+    },
+    {
+      "substance_id": "pmc3532952_gdc1_dotala",
+      "name": "GdC1_DOTAla",
+      "r1_m3_mol_s": 8.3,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "aqueous_unspecified",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3532952/",
+      "locator": "Table3 first7 rows; authors own measurements. Exclude MS325 and A/B/C literature comparators",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC3532952.html",
+      "source_sha256": "28443c0635c7b1f247a844950324db4a50177c6d6afd5f9c3d8cba41b94c1408",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 8.3,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Per Gd. Methods give0.01–0.5mM compound-dependent but do not unambiguously assign medium to each Table3 sample. Medium/pH unknown, not borrow PBS/HSA or17O HEPES conditions."
+      ]
+    },
+    {
+      "substance_id": "pmc3532952_gd2c2_dotala",
+      "name": "Gd2C2_DOTAla",
+      "r1_m3_mol_s": 11.4,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "aqueous_unspecified",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3532952/",
+      "locator": "Table3 first7 rows; authors own measurements. Exclude MS325 and A/B/C literature comparators",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC3532952.html",
+      "source_sha256": "28443c0635c7b1f247a844950324db4a50177c6d6afd5f9c3d8cba41b94c1408",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 11.4,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Per Gd. Methods give0.01–0.5mM compound-dependent but do not unambiguously assign medium to each Table3 sample. Medium/pH unknown, not borrow PBS/HSA or17O HEPES conditions."
+      ]
+    },
+    {
+      "substance_id": "pmc3532952_gd3c3_dotala",
+      "name": "Gd3C3_DOTAla",
+      "r1_m3_mol_s": 12.7,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "aqueous_unspecified",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3532952/",
+      "locator": "Table3 first7 rows; authors own measurements. Exclude MS325 and A/B/C literature comparators",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC3532952.html",
+      "source_sha256": "28443c0635c7b1f247a844950324db4a50177c6d6afd5f9c3d8cba41b94c1408",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 12.7,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Per Gd. Methods give0.01–0.5mM compound-dependent but do not unambiguously assign medium to each Table3 sample. Medium/pH unknown, not borrow PBS/HSA or17O HEPES conditions."
+      ]
+    },
+    {
+      "substance_id": "pmc3532952_gadoteridol_hp_do3a",
+      "name": "gadoteridol_HP_DO3A",
+      "r1_m3_mol_s": 4.3,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "pbs",
+        "pH": null,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3532952/",
+      "locator": "Table3 first7 rows; authors own measurements. Exclude MS325 and A/B/C literature comparators",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC3532952.html",
+      "source_sha256": "28443c0635c7b1f247a844950324db4a50177c6d6afd5f9c3d8cba41b94c1408",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 4.3,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Per Gd. Methods give0.01–0.5mM compound-dependent but do not unambiguously assign medium to each Table3 sample. Medium/pH unknown, not borrow PBS/HSA or17O HEPES conditions."
+      ]
+    },
+    {
+      "substance_id": "pmc8558862_gd4_tesma",
+      "name": "Gd4_TESMA",
+      "r1_m3_mol_s": 8.5,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 298.0,
+        "medium_id": "hepes_3p8mM_nacl_150mM",
+        "pH": 7.2,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": null,
+        "valid_concentration_range_mol_m3": null
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC8558862/",
+      "locator": "Table1 perGd at20MHz, not molecular34",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC8558862.xml",
+      "source_sha256": "65b4ee194fff5b0a0c05612aa1a2bb84e8241d4b45bc8e9b595485e005f51c55",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 8.5,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Uncertainty0.2 mM^-1s^-1; molecular r1=34 is NOT an additional substance."
+      ]
+    },
+    {
+      "substance_id": "pmc8558862_gd_tesma",
+      "name": "Gd_TESMA",
+      "r1_m3_mol_s": 10.0,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 298.0,
+        "medium_id": "hepes_3p8mM_nacl_150mM",
+        "pH": 7.2,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": 1.0,
+        "valid_concentration_range_mol_m3": [
+          1.0,
+          1.0
+        ]
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC8558862/",
+      "locator": "Table1 Gd-TESMA1mM",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC8558862.xml",
+      "source_sha256": "65b4ee194fff5b0a0c05612aa1a2bb84e8241d4b45bc8e9b595485e005f51c55",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 10.0,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Concentration-dependent aggregation. Use only1mM documented nominal, no hidden concentration scaling."
+      ]
+    },
+    {
+      "substance_id": "pmc10207321_gd1_porphyrin_aggregate",
+      "name": "Gd1_porphyrin_aggregate",
+      "r1_m3_mol_s": 15.46,
+      "r2_m3_mol_s": null,
+      "unit": "m^3/(mol*s)",
+      "conditions": {
+        "frequency_hz": 20000000.0,
+        "temperature_k": 310.15,
+        "medium_id": "hepes_0p1M",
+        "pH": 7.3,
+        "concentration_basis": "metal_ion",
+        "measured_concentration_mol_m3": 1.97,
+        "valid_concentration_range_mol_m3": [
+          1.97,
+          1.97
+        ]
+      },
+      "evidence": "measured_literature",
+      "source": "https://pmc.ncbi.nlm.nih.gov/articles/PMC10207321/",
+      "locator": "Table1 Gd-1, Figure3 and Methods",
+      "source_file": "outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/sources/PMC10207321.xml",
+      "source_sha256": "6d48039163baa6a3d83b7f45dd5339a4651b9faf0025d549af35fc99eb9a35bf",
+      "accessed": "2026-09-18T23:19:30.233458+00:00",
+      "conversion": "1 mM = 1 mol/m^3; numerical r in mM^-1 s^-1 equals m^3 mol^-1 s^-1; per-metal values use metal-ion concentration, not molecular concentration",
+      "raw_values": {
+        "r1": 15.46,
+        "r2": null,
+        "unit": "mM^-1*s^-1"
+      },
+      "limitations": [
+        "No original time-domain trace; generated curves are simulated from literature rates.",
+        "Concentration linearity beyond documented study is not established.",
+        "Missing r2 remains null; never set r2=r1 implicitly.",
+        "Figure3 pH7.3/0.1MHEPES vs Methods aqueouspH7.0 conflict retained. Highly concentration-dependent, nominal1.97mM only."
+      ]
+    }
+  ],
+  "count": 55,
+  "unique_source_scoped_material_labels": 55,
+  "scope": "55 chemically named source-scoped materials; not 55 validated mq20 traces. Same source duplicate conditions excluded. Cross-publication full structure/InChI deduplication not_run."
+}

assets/reactions/bruker_minispecmq20_relaxometry_library/说明.md

@@ -0,0 +1,9 @@
+# bruker_minispecmq20 20MHz弛豫率库
+
+CHEM-066 / instrument.bruker_minispecmq20：55个来源内不同材料标签，跨论文完整结构去重未跑；26条同时有r1/r2，其他r2保持null。不是55条原始衰减曲线。数值来自原作者论文/专利；缓存来源SHA及定位见templates.json。
+
+只在20MHz、原文温度/介质/pH条件使用；浓度线性范围未核实者必须显式接受假设，已知范围严格限制。1mM=1mol/m³，mM⁻¹s⁻¹数值保持不变；多核络合物按金属浓度。
+
+许可：论文各自版权/开放获取许可保留；这里只汇编数值事实，不授予全文/照片再分发许可。原文仅本地核对缓存，专利数据不代表任何医疗有效性或安全性建议。
+
+重建：python outputs/expansion_batch04/t3_analytical/bruker_minispecmq20/build_evidence.py

assets/reactions/buchi_encapsulatorb_bead_library/templates.json

@@ -0,0 +1,2032 @@
+{
+  "schema_version": "1.0.0",
+  "asset_type_id": "instrument.buchi_encapsulatorb",
+  "catalog_id": "CHEM-052",
+  "templates": [
+    {
+      "substance_id": "ibuprofen",
+      "name": "Ibuprofen, (+-)-",
+      "formula": "C13H18O2",
+      "cid": 3672,
+      "value": 0.20628,
+      "unit": "kg/mol",
+      "raw_value": 206.28,
+      "raw_unit": "g/mol",
+      "conditions": {
+        "kind": "PubChem computed molecular weight from identity;not experimental transport",
+        "temperature_K": null,
+        "pressure_Pa": null
+      },
+      "evidence": "derived",
+      "source": "https://pubchem.ncbi.nlm.nih.gov/compound/3672#section=Molecular-Weight",
+      "accessed": "2026-09-18T00:51:05.628331+00:00",
+      "access_method": "existing_public_archive_review;see refresh record",
+      "source_file": "outputs/expansion_batch04/t5_automation/buchi_encapsulatorb/sources/pubchem_identity_archive.json",
+      "source_sha256": "92bdd89d2214581de74820a77845e65ffb3dbe570afd32f81575b1a8fcc5ac16",
+      "locator": {
+        "substance_id": "ibuprofen",
+        "CID": 3672,
+        "original_archive": "references/spectral_raw/ibuprofen/pubchem_props.json"
+      },
+      "conversions": [
+        "PubChem computed molecular weight[g/mol]/1000 -> kg/mol",
+        "payload_moles=payload_mass_kg/molar_mass_kg_mol"
+      ],
+      "encapsulation_efficiency": null,
+      "diffusivity_m2_s": null,
+      "bead_size_distribution": null,
+      "limitation": "Identity reference only, NOT validation of suitability, solubility, encapsulation, release, toxicity or stable bead size."
+    },
+    {
+      "substance_id": "caffeine",
+      "name": "Caffeine",
+      "formula": "C8H10N4O2",
+      "cid": 2519,
+      "value": 0.19419,
+      "unit": "kg/mol",
+      "raw_value": 194.19,
+      "raw_unit": "g/mol",
+      "conditions": {
+        "kind": "PubChem computed molecular weight from identity;not experimental transport",
+        "temperature_K": null,
+        "pressure_Pa": null
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+      "diffusivity_m2_s": null,
+      "bead_size_distribution": null,
+      "limitation": "Identity reference only, NOT validation of suitability, solubility, encapsulation, release, toxicity or stable bead size."
+    },
+    {
+      "substance_id": "acetic_anhydride",
+      "name": "Acetic Anhydride",
+      "formula": "C4H6O3",
+      "cid": 7918,
+      "value": 0.10209,
+      "unit": "kg/mol",
+      "raw_value": 102.09,
+      "raw_unit": "g/mol",
+      "conditions": {
+        "kind": "PubChem computed molecular weight from identity;not experimental transport",
+        "temperature_K": null,
+        "pressure_Pa": null
+      },
+      "evidence": "derived",
+      "source": "https://pubchem.ncbi.nlm.nih.gov/compound/7918#section=Molecular-Weight",
+      "accessed": "2026-09-18T00:51:05.628331+00:00",
+      "access_method": "existing_public_archive_review;see refresh record",
+      "source_file": "outputs/expansion_batch04/t5_automation/buchi_encapsulatorb/sources/pubchem_identity_archive.json",
+      "source_sha256": "92bdd89d2214581de74820a77845e65ffb3dbe570afd32f81575b1a8fcc5ac16",
+      "locator": {
+        "substance_id": "acetic_anhydride",
+        "CID": 7918,
+        "original_archive": "references/spectral_raw/acetic_anhydride/pubchem_props.json"
+      },
+      "conversions": [
+        "PubChem computed molecular weight[g/mol]/1000 -> kg/mol",
+        "payload_moles=payload_mass_kg/molar_mass_kg_mol"
+      ],
+      "encapsulation_efficiency": null,
+      "diffusivity_m2_s": null,
+      "bead_size_distribution": null,
+      "limitation": "Identity reference only, NOT validation of suitability, solubility, encapsulation, release, toxicity or stable bead size."
+    },
+    {
+      "substance_id": "heptane",
+      "name": "Heptane",
+      "formula": "C7H16",
+      "cid": 8900,
+      "value": 0.1002,
+      "unit": "kg/mol",
+      "raw_value": 100.2,
+      "raw_unit": "g/mol",
+      "conditions": {
+        "kind": "PubChem computed molecular weight from identity;not experimental transport",
+        "temperature_K": null,
+        "pressure_Pa": null
+      },
+      "evidence": "derived",
+      "source": "https://pubchem.ncbi.nlm.nih.gov/compound/8900#section=Molecular-Weight",
+      "accessed": "2026-09-18T00:51:05.628331+00:00",
+      "access_method": "existing_public_archive_review;see refresh record",
+      "source_file": "outputs/expansion_batch04/t5_automation/buchi_encapsulatorb/sources/pubchem_identity_archive.json",
+      "source_sha256": "92bdd89d2214581de74820a77845e65ffb3dbe570afd32f81575b1a8fcc5ac16",
+      "locator": {
+        "substance_id": "heptane",
+        "CID": 8900,
+        "original_archive": "references/spectral_raw/heptane/pubchem_props.json"
+      },
+      "conversions": [
+        "PubChem computed molecular weight[g/mol]/1000 -> kg/mol",
+        "payload_moles=payload_mass_kg/molar_mass_kg_mol"
+      ],
+      "encapsulation_efficiency": null,
+      "diffusivity_m2_s": null,
+      "bead_size_distribution": null,
+      "limitation": "Identity reference only, NOT validation of suitability, solubility, encapsulation, release, toxicity or stable bead size."
+    },
+    {
+      "substance_id": "cyclohexanol",
+      "name": "Cyclohexanol",
+      "formula": "C6H12O",
+      "cid": 7966,
+      "value": 0.10016,
+      "unit": "kg/mol",
+      "raw_value": 100.16,
+      "raw_unit": "g/mol",
+      "conditions": {
+        "kind": "PubChem computed molecular weight from identity;not experimental transport",
+        "temperature_K": null,
+        "pressure_Pa": null
+      },
+      "evidence": "derived",
+      "source": "https://pubchem.ncbi.nlm.nih.gov/compound/7966#section=Molecular-Weight",
+      "accessed": "2026-09-18T00:51:05.628331+00:00",
+      "access_method": "existing_public_archive_review;see refresh record",
+      "source_file": "outputs/expansion_batch04/t5_automation/buchi_encapsulatorb/sources/pubchem_identity_archive.json",
+      "source_sha256": "92bdd89d2214581de74820a77845e65ffb3dbe570afd32f81575b1a8fcc5ac16",
+      "locator": {
+        "substance_id": "cyclohexanol",
+        "CID": 7966,
+        "original_archive": "references/spectral_raw/cyclohexanol/pubchem_props.json"
+      },
+      "conversions": [
+        "PubChem computed molecular weight[g/mol]/1000 -> kg/mol",
+        "payload_moles=payload_mass_kg/molar_mass_kg_mol"
+      ],
+      "encapsulation_efficiency": null,
+      "diffusivity_m2_s": null,
+      "bead_size_distribution": null,
+      "limitation": "Identity reference only, NOT validation of suitability, solubility, encapsulation, release, toxicity or stable bead size."
+    },
+    {
+      "substance_id": "hexanal",
+      "name": "Hexanal",
+      "formula": "C6H12O",
+      "cid": 6184,
+      "value": 0.10016,
+      "unit": "kg/mol",
+      "raw_value": 100.16,
+      "raw_unit": "g/mol",
+      "conditions": {
+        "kind": "PubChem computed molecular weight from identity;not experimental transport",
+        "temperature_K": null,
+        "pressure_Pa": null
+      },
+      "evidence": "derived",
+      "source": "https://pubchem.ncbi.nlm.nih.gov/compound/6184#section=Molecular-Weight",
+      "accessed": "2026-09-18T00:51:05.628331+00:00",
+      "access_method": "existing_public_archive_review;see refresh record",
+      "source_file": "outputs/expansion_batch04/t5_automation/buchi_encapsulatorb/sources/pubchem_identity_archive.json",
+      "source_sha256": "92bdd89d2214581de74820a77845e65ffb3dbe570afd32f81575b1a8fcc5ac16",
+      "locator": {
+        "substance_id": "hexanal",
+        "CID": 6184,
+        "original_archive": "references/spectral_raw/hexanal/pubchem_props.json"
+      },
+      "conversions": [
+        "PubChem computed molecular weight[g/mol]/1000 -> kg/mol",
+        "payload_moles=payload_mass_kg/molar_mass_kg_mol"
+      ],
+      "encapsulation_efficiency": null,
+      "diffusivity_m2_s": null,
+      "bead_size_distribution": null,
+      "limitation": "Identity reference only, NOT validation of suitability, solubility, encapsulation, release, toxicity or stable bead size."
+    },
+    {
+      "substance_id": "methyl_methacrylate",
+      "name": "Methyl Methacrylate",
+      "formula": "C5H8O2",
+      "cid": 6658,
+      "value": 0.10012,
+      "unit": "kg/mol",
+      "raw_value": 100.12,
+      "raw_unit": "g/mol",
+      "conditions": {
+        "kind": "PubChem computed molecular weight from identity;not experimental transport",
+        "temperature_K": null,
+        "pressure_Pa": null
+      },
+      "evidence": "derived",
+      "source": "https://pubchem.ncbi.nlm.nih.gov/compound/6658#section=Molecular-Weight",
+      "accessed": "2026-09-18T00:51:05.628331+00:00",
+      "access_method": "existing_public_archive_review;see refresh record",
+      "source_file": "outputs/expansion_batch04/t5_automation/buchi_encapsulatorb/sources/pubchem_identity_archive.json",
+      "source_sha256": "92bdd89d2214581de74820a77845e65ffb3dbe570afd32f81575b1a8fcc5ac16",
+      "locator": {
+        "substance_id": "methyl_methacrylate",
+        "CID": 6658,
+        "original_archive": "references/spectral_raw/methyl_methacrylate/pubchem_props.json"
+      },
+      "conversions": [
+        "PubChem computed molecular weight[g/mol]/1000 -> kg/mol",
+        "payload_moles=payload_mass_kg/molar_mass_kg_mol"
+      ],
+      "encapsulation_efficiency": null,
+      "diffusivity_m2_s": null,
+      "bead_size_distribution": null,
+      "limitation": "Identity reference only, NOT validation of suitability, solubility, encapsulation, release, toxicity or stable bead size."
+    }
+  ],
+  "manufacturer_alginate_conditions": [
+    {
+      "nozzle_diameter_m": 0.001,
+      "flow_m3_s": [
+        5e-07,
+        6.666666666666666e-07
+      ],
+      "frequency_Hz": [
+        40,
+        220
+      ],
+      "amplitude_setting": [
+        2,
+        6
+      ],
+      "pressure_gauge_Pa": [
+        30000.0,
+        60000.0
+      ],
+      "alginate_dry_concentration_kg_m3": 20,
+      "source": "https://assets.buchi.com/image/upload/v1605799914/pdf/Operation-Manuals/OM_11593477_B-390_en.pdf",
+      "source_file": "outputs/expansion_batch04/t5_automation/buchi_encapsulatorb/sources/manual.pdf",
+      "source_sha256": "4d510c94ef94c23dcbca3610ed38937b67cb776b53eb064b95613772e1f22c34",
+      "accessed": "2026-09-18T00:44:50.839479+00:00",
+      "evidence": "measured_literature",
+      "conditions": "BUCHI Table6-4 tested low-viscosity-grade alginate;upper frequency values with applied high voltage;not independent mixing of endpoints",
+      "locator": "OperationManual11593477E p43 Table6-4",
+      "raw": {
+        "diameter_um": 1000,
+        "flow_mL_min": [
+          30,
+          40
+        ],
+        "pressure_bar": [
+          0.3,
+          0.6
+        ]
+      },
+      "bead_size_distribution": null
+    },
+    {
+      "nozzle_diameter_m": 0.00075,
+      "flow_m3_s": [
+        3.166666666666666e-07,
+        4.166666666666666e-07
+      ],
+      "frequency_Hz": [
+        40,
+        300
+      ],
+      "amplitude_setting": [
+        2,
+        5
+      ],
+      "pressure_gauge_Pa": [
+        30000.0,
+        50000.0
+      ],
+      "alginate_dry_concentration_kg_m3": 20,
+      "source": "https://assets.buchi.com/image/upload/v1605799914/pdf/Operation-Manuals/OM_11593477_B-390_en.pdf",
+      "source_file": "outputs/expansion_batch04/t5_automation/buchi_encapsulatorb/sources/manual.pdf",
+      "source_sha256": "4d510c94ef94c23dcbca3610ed38937b67cb776b53eb064b95613772e1f22c34",
+      "accessed": "2026-09-18T00:44:50.839479+00:00",
+      "evidence": "measured_literature",
+      "conditions": "BUCHI Table6-4 tested low-viscosity-grade alginate;upper frequency values with applied high voltage;not independent mixing of endpoints",
+      "locator": "OperationManual11593477E p43 Table6-4",
+      "raw": {
+        "diameter_um": 750,
+        "flow_mL_min": [
+          19,
+          25
+        ],
+        "pressure_bar": [
+          0.3,
+          0.5
+        ]
+      },
+      "bead_size_distribution": null
+    },
+    {
+      "nozzle_diameter_m": 0.00045,
+      "flow_m3_s": [
+        1.5e-07,
+        2.3333333333333333e-07
+      ],
+      "frequency_Hz": [
+        150,
+        450
+      ],
+      "amplitude_setting": [
+        2,
+        5
+      ],
+      "pressure_gauge_Pa": [
+        30000.0,
+        50000.0
+      ],
+      "alginate_dry_concentration_kg_m3": 15,
+      "source": "https://assets.buchi.com/image/upload/v1605799914/pdf/Operation-Manuals/OM_11593477_B-390_en.pdf",
+      "source_file": "outputs/expansion_batch04/t5_automation/buchi_encapsulatorb/sources/manual.pdf",
+      "source_sha256": "4d510c94ef94c23dcbca3610ed38937b67cb776b53eb064b95613772e1f22c34",
+      "accessed": "2026-09-18T00:44:50.839479+00:00",
+      "evidence": "measured_literature",
+      "conditions": "BUCHI Table6-4 tested low-viscosity-grade alginate;upper frequency values with applied high voltage;not independent mixing of endpoints",
+      "locator": "OperationManual11593477E p43 Table6-4",
+      "raw": {
+        "diameter_um": 450,
+        "flow_mL_min": [
+          9,
+          14
+        ],
+        "pressure_bar": [
+          0.3,
+          0.5
+        ]
+      },
+      "bead_size_distribution": null
+    },
+    {
+      "nozzle_diameter_m": 0.0003,
+      "flow_m3_s": [
+        9.166666666666667e-08,
+        1.1666666666666667e-07
+      ],
+      "frequency_Hz": [
+        400,
+        800
+      ],
+      "amplitude_setting": [
+        1,
+        3
+      ],
+      "pressure_gauge_Pa": [
+        30000.0,
+        50000.0
+      ],
+      "alginate_dry_concentration_kg_m3": 15,
+      "source": "https://assets.buchi.com/image/upload/v1605799914/pdf/Operation-Manuals/OM_11593477_B-390_en.pdf",
+      "source_file": "outputs/expansion_batch04/t5_automation/buchi_encapsulatorb/sources/manual.pdf",
+      "source_sha256": "4d510c94ef94c23dcbca3610ed38937b67cb776b53eb064b95613772e1f22c34",
+      "accessed": "2026-09-18T00:44:50.839479+00:00",
+      "evidence": "measured_literature",
+      "conditions": "BUCHI Table6-4 tested low-viscosity-grade alginate;upper frequency values with applied high voltage;not independent mixing of endpoints",
+      "locator": "OperationManual11593477E p43 Table6-4",
+      "raw": {
+        "diameter_um": 300,
+        "flow_mL_min": [
+          5.5,
+          7
+        ],
+        "pressure_bar": [
+          0.3,
+          0.5
+        ]
+      },
+      "bead_size_distribution": null
+    },
+    {
+      "nozzle_diameter_m": 0.00019999999999999998,
+      "flow_m3_s": [
+        5.833333333333333e-08,
+        7.5e-08
+      ],
+      "frequency_Hz": [
+        600,
+        1200
+      ],
+      "amplitude_setting": [
+        1,
+        3
+      ],
+      "pressure_gauge_Pa": [
+        40000.0,
+        60000.0
+      ],
+      "alginate_dry_concentration_kg_m3": 15,
+      "source": "https://assets.buchi.com/image/upload/v1605799914/pdf/Operation-Manuals/OM_11593477_B-390_en.pdf",
+      "source_file": "outputs/expansion_batch04/t5_automation/buchi_encapsulatorb/sources/manual.pdf",
+      "source_sha256": "4d510c94ef94c23dcbca3610ed38937b67cb776b53eb064b95613772e1f22c34",
+      "accessed": "2026-09-18T00:44:50.839479+00:00",
+      "evidence": "measured_literature",
+      "conditions": "BUCHI Table6-4 tested low-viscosity-grade alginate;upper frequency values with applied high voltage;not independent mixing of endpoints",
+      "locator": "OperationManual11593477E p43 Table6-4",
+      "raw": {
+        "diameter_um": 200,
+        "flow_mL_min": [
+          3.5,
+          4.5
+        ],
+        "pressure_bar": [
+          0.4,
+          0.6
+        ]
+      },
+      "bead_size_distribution": null
+    },
+    {
+      "nozzle_diameter_m": 0.00015,
+      "flow_m3_s": [
+        3.8333333333333326e-08,
+        4.666666666666667e-08
+      ],
+      "frequency_Hz": [
+        800,
+        1800
+      ],
+      "amplitude_setting": [
+        1,
+        3
+      ],
+      "pressure_gauge_Pa": [
+        40000.0,
+        60000.0
+      ],
+      "alginate_dry_concentration_kg_m3": 15,
+      "source": "https://assets.buchi.com/image/upload/v1605799914/pdf/Operation-Manuals/OM_11593477_B-390_en.pdf",
+      "source_file": "outputs/expansion_batch04/t5_automation/buchi_encapsulatorb/sources/manual.pdf",
+      "source_sha256": "4d510c94ef94c23dcbca3610ed38937b67cb776b53eb064b95613772e1f22c34",
+      "accessed": "2026-09-18T00:44:50.839479+00:00",
+      "evidence": "measured_literature",
+      "conditions": "BUCHI Table6-4 tested low-viscosity-grade alginate;upper frequency values with applied high voltage;not independent mixing of endpoints",
+      "locator": "OperationManual11593477E p43 Table6-4",
+      "raw": {
+        "diameter_um": 150,
+        "flow_mL_min": [
+          2.3,
+          2.8
+        ],
+        "pressure_bar": [
+          0.4,
+          0.6
+        ]
+      },
+      "bead_size_distribution": null
+    },
+    {
+      "nozzle_diameter_m": 0.00011999999999999999,
+      "flow_m3_s": [
+        2.5000000000000002e-08,
+        3e-08
+      ],
+      "frequency_Hz": [
+        1000,
+        2500
+      ],
+      "amplitude_setting": [
+        1,
+        4
+      ],
+      "pressure_gauge_Pa": [
+        50000.0,
+        70000.0
+      ],
+      "alginate_dry_concentration_kg_m3": 12,
+      "source": "https://assets.buchi.com/image/upload/v1605799914/pdf/Operation-Manuals/OM_11593477_B-390_en.pdf",
+      "source_file": "outputs/expansion_batch04/t5_automation/buchi_encapsulatorb/sources/manual.pdf",
+      "source_sha256": "4d510c94ef94c23dcbca3610ed38937b67cb776b53eb064b95613772e1f22c34",
+      "accessed": "2026-09-18T00:44:50.839479+00:00",
+      "evidence": "measured_literature",
+      "conditions": "BUCHI Table6-4 tested low-viscosity-grade alginate;upper frequency values with applied high voltage;not independent mixing of endpoints",
+      "locator": "OperationManual11593477E p43 Table6-4",
+      "raw": {
+        "diameter_um": 120,
+        "flow_mL_min": [
+          1.5,
+          1.8
+        ],
+        "pressure_bar": [
+          0.5,
+          0.7
+        ]
+      },
+      "bead_size_distribution": null
+    },
+    {
+      "nozzle_diameter_m": 7.999999999999999e-05,
+      "flow_m3_s": [
+        1.8333333333333335e-08,
+        2.166666666666667e-08
+      ],
+      "frequency_Hz": [
+        1300,
+        3000
+      ],
+      "amplitude_setting": [
+        1,
+        4
+      ],
+      "pressure_gauge_Pa": [
+        50000.0,
+        70000.0
+      ],
+      "alginate_dry_concentration_kg_m3": 12,
+      "source": "https://assets.buchi.com/image/upload/v1605799914/pdf/Operation-Manuals/OM_11593477_B-390_en.pdf",
+      "source_file": "outputs/expansion_batch04/t5_automation/buchi_encapsulatorb/sources/manual.pdf",
+      "source_sha256": "4d510c94ef94c23dcbca3610ed38937b67cb776b53eb064b95613772e1f22c34",
+      "accessed": "2026-09-18T00:44:50.839479+00:00",
+      "evidence": "measured_literature",
+      "conditions": "BUCHI Table6-4 tested low-viscosity-grade alginate;upper frequency values with applied high voltage;not independent mixing of endpoints",
+      "locator": "OperationManual11593477E p43 Table6-4",
+      "raw": {
+        "diameter_um": 80,
+        "flow_mL_min": [
+          1.1,
+          1.3
+        ],
+        "pressure_bar": [
+          0.5,
+          0.7
+        ]
+      },
+      "bead_size_distribution": null
+    }
+  ],
+  "pubchem_refresh": {
+    "url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/3672,2519,3314,1254,1183,1983,22311,244,753,612,2244,8182,5943,2537,4133,8785,7165,15600,338,7150,637511,957,31276,8141,931,7416,243,7410,6212,7344,8892,31272,7762,356,7964,7519,7500,7237,7929,7809,240,7501,8103,7997,7749,7918,8900,7966,6184,6658/property/MolecularFormula,MolecularWeight/JSON",
+    "accessed": "2026-09-18T00:51:05.628331+00:00",
+    "status": "retrieved"
+  },
+  "limitations": [
+    "50 identity/molar-mass references, NOT50 measured encapsulation outputs",
+    "8 measured manufacturer condition rows are the SAME alginate family,not8 different substances",
+    "Molar mass is a PubChem computed property, not measured diffusion or affinity",
+    "No material is endorsed as compatible; host must explicitly accept unknown compatibility and supply kinetics"
+  ]
+}

assets/reactions/buchi_encapsulatorb_bead_library/说明.md

@@ -0,0 +1,5 @@
+# B-390参考库
+
+资产instrument.buchi_encapsulatorb（CHEM-052）。50个PubChem公开物质身份/计算分子量，用于包埋组分摩尔账本；8行厂家实测藻酸盐工况用于条件对照，不是8种物质。缓存来源、SHA、CID、单位换算和实际复核方式已记录。
+
+没有50种本机实测粒径/包封率/释放曲线。分子量不推导真实溶解度、扩散率和生物相容性。PubChem数据公共领域；厂家表仅摘数值和试验条件。构建：python outputs/expansion_batch04/t5_automation/buchi_encapsulatorb/build_evidence.py。

assets/reactions/buchi_hydrolexh_hydrolysis_library/说明.md

@@ -0,0 +1,5 @@
+# HydrolEx H-506 食品脂肪参考
+
+instrument.buchi_hydrolexh；50 USDA分析食品脂肪端点+4厂家认证基体；厂家32个结果属于水解+外部干燥+E500萃取+称量，不是H506单机水解率。全部来源、访问时间、定位、SHA、原始值、SI换算和条件逐条保留。无50物质本机实测动态曲线。USDA公共数据注明来源；厂家仅引用数值/条件，不再分发图片。
+
+重建：`python outputs/expansion_batch03/t1_thermal/buchi_hydrolexh/build_templates.py`。运行以sample.configure载入参考脂肪总量，宿主显式给基体水解/捕集参数，输出synthetic湿样而非测量值。

assets/reactions/cytiva_nanoassemblrignite_lnp_library/structure_index.json

@@ -0,0 +1,2330 @@
+{
+  "evidence": "derived",
+  "formula": "RDKit canonical isomeric SMILES, no assumption that distinct row/name is distinct substance",
+  "records": [
+    {
+      "structure_id": "lnp_structure_6e09530e92b525bf",
+      "canonical_smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCOCC(CN(C)C)OCCCCCCCC/C=C\\C/C=C\\C/C=C\\CC",
+      "template_ids": [
+        "lnp_atlas_188"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_3ee6566e7544e149",
+      "canonical_smiles": "CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(O)CN(CCCCC1NN(CC(O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CCC)C(=O)C(CCCCN(CC(O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CCC)CC(O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CCC)NC1=O)CC(O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CCC",
+      "template_ids": [
+        "lnp_atlas_945"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_a26d61d6b42d95fd",
+      "canonical_smiles": "CCC=CCOC(=O)CCCCCCCCN(CCC=CCOC(=O)CCCCCCCCC)CCCNC(=O)c1cc(C(=O)NCCCN(CCC=CCOC(=O)CCCCCCCCC)CCC=CCOC(=O)CCCCCCCCC)cc(C(=O)NCCN(CCC=CCOC(=O)CCCCCCCCC)CCC=CCOC(=O)CCCCCCCCC)c1",
+      "template_ids": [
+        "lnp_atlas_184"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_197f4c1ae9f41870",
+      "canonical_smiles": "CCCC(CC)CC(=O)Oc1cc(CN(CCN)CCCN)cc(OC(=O)CC(CC)CCC)c1O",
+      "template_ids": [
+        "lnp_atlas_206",
+        "lnp_atlas_207"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_b0d9cd44bf0311fb",
+      "canonical_smiles": "CCCC(CC)CC(=O)Oc1cc(CN(CCN)CCCN)cc(OC(=O)CC(CC)CCC)c1OC(=O)CC(CC)CCC",
+      "template_ids": [
+        "lnp_atlas_243",
+        "lnp_atlas_244"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_b9a6927f3a5d99ec",
+      "canonical_smiles": "CCCC(CC)CC(=O)Oc1cc(CN2CCC(N)CC2)cc(OC(=O)CC(CC)CCC)c1O",
+      "template_ids": [
+        "lnp_atlas_204"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_51ae7d59ec7a24ad",
+      "canonical_smiles": "CCCC(CC)CC(=O)Oc1cc(CN2CCC(N)CC2)cc(OC(=O)CC(CC)CCC)c1OC(=O)CC(CC)CCC",
+      "template_ids": [
+        "lnp_atlas_241"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_a9a35ab8b4153740",
+      "canonical_smiles": "CCCC(CC)CC(=O)Oc1cc(CN2CCN(CCN)CC2)cc(OC(=O)CC(CC)CCC)c1O",
+      "template_ids": [
+        "lnp_atlas_205"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_44d809a46e6539b0",
+      "canonical_smiles": "CCCC(CC)CC(=O)Oc1cc(CN2CCN(CCN)CC2)cc(OC(=O)CC(CC)CCC)c1OC(=O)CC(CC)CCC",
+      "template_ids": [
+        "lnp_atlas_242"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_efc241a20228d638",
+      "canonical_smiles": "CCCC(CC)CC(=O)Oc1cc(CNCCCCCCCCCCN)cc(OC(=O)CC(CC)CCC)c1OC(=O)CC(CC)CCC",
+      "template_ids": [
+        "lnp_atlas_289"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_3dfb765239f1db29",
+      "canonical_smiles": "CCCC(CC)CC(=O)Oc1cc(CNCCCCN)cc(OC(=O)CC(CC)CCC)c1O",
+      "template_ids": [
+        "lnp_atlas_203"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_e08da6ddce1d6452",
+      "canonical_smiles": "CCCC(CC)CC(=O)Oc1cc(CNCCCCN)cc(OC(=O)CC(CC)CCC)c1OC(=O)CC(CC)CCC",
+      "template_ids": [
+        "lnp_atlas_240"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_29e9899aebdec970",
+      "canonical_smiles": "CCCC(CC)CC(=O)Oc1cc(CNCCN(C)C)cc(OC(=O)CC(CC)CCC)c1O",
+      "template_ids": [
+        "lnp_atlas_276"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_60b16902970f1cdf",
+      "canonical_smiles": "CCCC(CC)CC(=O)Oc1cc(CNN)cc(OC(=O)CC(CC)CCC)c1O",
+      "template_ids": [
+        "lnp_atlas_202"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_5f2ff930eac8c54f",
+      "canonical_smiles": "CCCC(CC)CC(=O)Oc1cc(CNN)cc(OC(=O)CC(CC)CCC)c1OC(=O)CC(CC)CCC",
+      "template_ids": [
+        "lnp_atlas_239"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_c47b54eaadfd5abc",
+      "canonical_smiles": "CCCCC(CC)CC(=O)Oc1cc(CN(CCN)CCCN)cc(OC(=O)CC(CC)CCCC)c1O",
+      "template_ids": [
+        "lnp_atlas_212",
+        "lnp_atlas_213",
+        "lnp_atlas_218",
+        "lnp_atlas_219"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_9c6080c70c547c39",
+      "canonical_smiles": "CCCCC(CC)CC(=O)Oc1cc(CN(CCN)CCCN)cc(OC(=O)CC(CC)CCCC)c1OC(=O)CC(CC)CCCC",
+      "template_ids": [
+        "lnp_atlas_249",
+        "lnp_atlas_250",
+        "lnp_atlas_255",
+        "lnp_atlas_256"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_7c5b3040f0a67152",
+      "canonical_smiles": "CCCCC(CC)CC(=O)Oc1cc(CN2CCC(N)CC2)cc(OC(=O)CC(CC)CCCC)c1O",
+      "template_ids": [
+        "lnp_atlas_210",
+        "lnp_atlas_216"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_48364345d5798826",
+      "canonical_smiles": "CCCCC(CC)CC(=O)Oc1cc(CN2CCC(N)CC2)cc(OC(=O)CC(CC)CCCC)c1OC(=O)CC(CC)CCCC",
+      "template_ids": [
+        "lnp_atlas_247",
+        "lnp_atlas_253"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_a7e18b5311b90d3b",
+      "canonical_smiles": "CCCCC(CC)CC(=O)Oc1cc(CN2CCN(CCN)CC2)cc(OC(=O)CC(CC)CCCC)c1O",
+      "template_ids": [
+        "lnp_atlas_211",
+        "lnp_atlas_217"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_f417baa5be3ec4b0",
+      "canonical_smiles": "CCCCC(CC)CC(=O)Oc1cc(CN2CCN(CCN)CC2)cc(OC(=O)CC(CC)CCCC)c1OC(=O)CC(CC)CCCC",
+      "template_ids": [
+        "lnp_atlas_248",
+        "lnp_atlas_254"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_c6744a3d836fce76",
+      "canonical_smiles": "CCCCC(CC)CC(=O)Oc1cc(CNCCCCN)cc(OC(=O)CC(CC)CCCC)c1O",
+      "template_ids": [
+        "lnp_atlas_209",
+        "lnp_atlas_215"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_2e64cf3116d52b2c",
+      "canonical_smiles": "CCCCC(CC)CC(=O)Oc1cc(CNCCCCN)cc(OC(=O)CC(CC)CCCC)c1OC(=O)CC(CC)CCCC",
+      "template_ids": [
+        "lnp_atlas_246",
+        "lnp_atlas_252"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_c132e97a88bdfbc4",
+      "canonical_smiles": "CCCCC(CC)CC(=O)Oc1cc(CNN(C)CCCC)cc(OC(=O)CC(CC)CCCC)c1OC(=O)CC(CC)CCCC",
+      "template_ids": [
+        "lnp_atlas_292"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_0db25935baa2ff8c",
+      "canonical_smiles": "CCCCC(CC)CC(=O)Oc1cc(CNN)cc(OC(=O)CC(CC)CCCC)c1O",
+      "template_ids": [
+        "lnp_atlas_208",
+        "lnp_atlas_214"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_d8724b49a371ed06",
+      "canonical_smiles": "CCCCC(CC)CC(=O)Oc1cc(CNN)cc(OC(=O)CC(CC)CCCC)c1OC(=O)CC(CC)CCCC",
+      "template_ids": [
+        "lnp_atlas_245",
+        "lnp_atlas_251"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_6d7c279fd2a460c4",
+      "canonical_smiles": "CCCCC/C=C\\C/C=C\\CCCCCCC(O)CN(CCCCC1NC(=O)C(CCCCN(CC(O)CCCCCC/C=C\\C/C=C\\CCCCC)CC(O)CCCCCC/C=C\\C/C=C\\CCCCC)NC1=O)CC(O)CCCCCC/C=C\\C/C=C\\CCCCC",
+      "template_ids": [
+        "lnp_atlas_477",
+        "lnp_atlas_478",
+        "lnp_atlas_479",
+        "lnp_atlas_480",
+        "lnp_atlas_481",
+        "lnp_atlas_482",
+        "lnp_atlas_483",
+        "lnp_atlas_484",
+        "lnp_atlas_485",
+        "lnp_atlas_486",
+        "lnp_atlas_487",
+        "lnp_atlas_488",
+        "lnp_atlas_489",
+        "lnp_atlas_490",
+        "lnp_atlas_491",
+        "lnp_atlas_492",
+        "lnp_atlas_493",
+        "lnp_atlas_494",
+        "lnp_atlas_495",
+        "lnp_atlas_496",
+        "lnp_atlas_497",
+        "lnp_atlas_498",
+        "lnp_atlas_944"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_e05ae869209dd48f",
+      "canonical_smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC(CN(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC",
+      "template_ids": [
+        "lnp_atlas_570",
+        "lnp_atlas_833"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_c2a996e2a231577d",
+      "canonical_smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCCCCN(CCCCOC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)CCCC[C@@H]1NC(=O)[C@H](CCCCN(CCCCOC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)CCCCOC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)NC1=O",
+      "template_ids": [
+        "lnp_atlas_445",
+        "lnp_atlas_446"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_736ce2c7d5be0361",
+      "canonical_smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCCN(CCCCC1NC(=O)C(CCCCN(CCOC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)CCOC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)NC1=O)CCOC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC",
+      "template_ids": [
+        "lnp_atlas_198",
+        "lnp_atlas_199",
+        "lnp_atlas_443",
+        "lnp_atlas_444"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_74b1b1c579d30b73",
+      "canonical_smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCC(CCCCCCCC/C=C\\C/C=C\\CCCCC)CC(=O)OCCCN(C)C",
+      "template_ids": [
+        "lnp_atlas_583",
+        "lnp_atlas_584",
+        "lnp_atlas_585",
+        "lnp_atlas_586",
+        "lnp_atlas_587",
+        "lnp_atlas_588",
+        "lnp_atlas_589",
+        "lnp_atlas_590",
+        "lnp_atlas_591",
+        "lnp_atlas_592",
+        "lnp_atlas_593",
+        "lnp_atlas_594"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_1db8c4f4567e3a41",
+      "canonical_smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCC(CCCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCN(C)C",
+      "template_ids": [
+        "lnp_atlas_123",
+        "lnp_atlas_193",
+        "lnp_atlas_194",
+        "lnp_atlas_195",
+        "lnp_atlas_501",
+        "lnp_atlas_502",
+        "lnp_atlas_503",
+        "lnp_atlas_507",
+        "lnp_atlas_636",
+        "lnp_atlas_658",
+        "lnp_atlas_659",
+        "lnp_atlas_660",
+        "lnp_atlas_661",
+        "lnp_atlas_662",
+        "lnp_atlas_663",
+        "lnp_atlas_664",
+        "lnp_atlas_778",
+        "lnp_atlas_779",
+        "lnp_atlas_780",
+        "lnp_atlas_781",
+        "lnp_atlas_803",
+        "lnp_atlas_804",
+        "lnp_atlas_805",
+        "lnp_atlas_806",
+        "lnp_atlas_807",
+        "lnp_atlas_808",
+        "lnp_atlas_812",
+        "lnp_atlas_813",
+        "lnp_atlas_814",
+        "lnp_atlas_815",
+        "lnp_atlas_816",
+        "lnp_atlas_817",
+        "lnp_atlas_818",
+        "lnp_atlas_819",
+        "lnp_atlas_820",
+        "lnp_atlas_821",
+        "lnp_atlas_822",
+        "lnp_atlas_823",
+        "lnp_atlas_824",
+        "lnp_atlas_825",
+        "lnp_atlas_826",
+        "lnp_atlas_827",
+        "lnp_atlas_828",
+        "lnp_atlas_829",
+        "lnp_atlas_830",
+        "lnp_atlas_858",
+        "lnp_atlas_859",
+        "lnp_atlas_913",
+        "lnp_atlas_914",
+        "lnp_atlas_915",
+        "lnp_atlas_916",
+        "lnp_atlas_917",
+        "lnp_atlas_918",
+        "lnp_atlas_919",
+        "lnp_atlas_920",
+        "lnp_atlas_921",
+        "lnp_atlas_1088",
+        "lnp_atlas_1089",
+        "lnp_atlas_1090",
+        "lnp_atlas_1091",
+        "lnp_atlas_1092"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_269591133bbf2c0a",
+      "canonical_smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCC1(CCCCCCCC/C=C\\C/C=C\\CCCCC)OCC(CCCN(C)C)O1",
+      "template_ids": [
+        "lnp_atlas_843"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_8bfc578e1fb908d6",
+      "canonical_smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCC1(CCCCCCCC/C=C\\C/C=C\\CCCCC)OCC(CCN(C)C)O1",
+      "template_ids": [
+        "lnp_atlas_34",
+        "lnp_atlas_35",
+        "lnp_atlas_36",
+        "lnp_atlas_37",
+        "lnp_atlas_38",
+        "lnp_atlas_189",
+        "lnp_atlas_190",
+        "lnp_atlas_191",
+        "lnp_atlas_192",
+        "lnp_atlas_504",
+        "lnp_atlas_505",
+        "lnp_atlas_506",
+        "lnp_atlas_508",
+        "lnp_atlas_573",
+        "lnp_atlas_688",
+        "lnp_atlas_689",
+        "lnp_atlas_690",
+        "lnp_atlas_691",
+        "lnp_atlas_692",
+        "lnp_atlas_693",
+        "lnp_atlas_694",
+        "lnp_atlas_695",
+        "lnp_atlas_696",
+        "lnp_atlas_697",
+        "lnp_atlas_698",
+        "lnp_atlas_699",
+        "lnp_atlas_700",
+        "lnp_atlas_701",
+        "lnp_atlas_702",
+        "lnp_atlas_703",
+        "lnp_atlas_704",
+        "lnp_atlas_705",
+        "lnp_atlas_706",
+        "lnp_atlas_707",
+        "lnp_atlas_708",
+        "lnp_atlas_709",
+        "lnp_atlas_710",
+        "lnp_atlas_711",
+        "lnp_atlas_712",
+        "lnp_atlas_713",
+        "lnp_atlas_714",
+        "lnp_atlas_715",
+        "lnp_atlas_716",
+        "lnp_atlas_717",
+        "lnp_atlas_718",
+        "lnp_atlas_719",
+        "lnp_atlas_720",
+        "lnp_atlas_721",
+        "lnp_atlas_726",
+        "lnp_atlas_729",
+        "lnp_atlas_731",
+        "lnp_atlas_740",
+        "lnp_atlas_741",
+        "lnp_atlas_742",
+        "lnp_atlas_743",
+        "lnp_atlas_744",
+        "lnp_atlas_745",
+        "lnp_atlas_746",
+        "lnp_atlas_747",
+        "lnp_atlas_748",
+        "lnp_atlas_749",
+        "lnp_atlas_750",
+        "lnp_atlas_751",
+        "lnp_atlas_752",
+        "lnp_atlas_753",
+        "lnp_atlas_754",
+        "lnp_atlas_755",
+        "lnp_atlas_842"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_a2ec3be572fdac8c",
+      "canonical_smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_116"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_54450fd3530d095f",
+      "canonical_smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_115"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_89dce8b0c752e428",
+      "canonical_smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCN(CCO)CCCCCCCC/C=C\\C/C=C\\CCCCC",
+      "template_ids": [
+        "lnp_atlas_113"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_8b0539399975306d",
+      "canonical_smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCNC(=O)OCC(CN(C)C)OC(=O)NCCCCCCCC/C=C\\C/C=C\\CCCCC",
+      "template_ids": [
+        "lnp_atlas_835"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_b7ef3070af0429a5",
+      "canonical_smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCOC(COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)CN(C)C",
+      "template_ids": [
+        "lnp_atlas_834"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_d8298e6d10115739",
+      "canonical_smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCOCC(CN(C)C)OCCCCCCCC/C=C\\C/C=C\\CCCCC",
+      "template_ids": [
+        "lnp_atlas_187",
+        "lnp_atlas_571",
+        "lnp_atlas_832",
+        "lnp_atlas_888",
+        "lnp_atlas_1020",
+        "lnp_atlas_1021",
+        "lnp_atlas_1022",
+        "lnp_atlas_1023",
+        "lnp_atlas_1024",
+        "lnp_atlas_1025"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_95b217796f56d9bb",
+      "canonical_smiles": "CCCCC/C=C\\C/C=C\\CCCCCCCCSCC(CN(C)C)SCCCCCCCC/C=C\\C/C=C\\CCCCC",
+      "template_ids": [
+        "lnp_atlas_836"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_42094c0f2cb9ebc5",
+      "canonical_smiles": "CCCCCC(CC)CC(=O)Oc1cc(CN(CCN)CCCN)cc(OC(=O)CC(CC)CCCCC)c1O",
+      "template_ids": [
+        "lnp_atlas_224",
+        "lnp_atlas_225"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_7d2b94640cf01888",
+      "canonical_smiles": "CCCCCC(CC)CC(=O)Oc1cc(CN(CCN)CCCN)cc(OC(=O)CC(CC)CCCCC)c1OC(=O)CC(CC)CCCCC",
+      "template_ids": [
+        "lnp_atlas_261",
+        "lnp_atlas_262"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_9fb8e8db6f682a9c",
+      "canonical_smiles": "CCCCCC(CC)CC(=O)Oc1cc(CN2CCC(N)CC2)cc(OC(=O)CC(CC)CCCCC)c1O",
+      "template_ids": [
+        "lnp_atlas_222"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_6fce98359eea174d",
+      "canonical_smiles": "CCCCCC(CC)CC(=O)Oc1cc(CN2CCC(N)CC2)cc(OC(=O)CC(CC)CCCCC)c1OC(=O)CC(CC)CCCCC",
+      "template_ids": [
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+      ]
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+      ]
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+      ]
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+      "template_ids": [
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+      ]
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+      "template_ids": [
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+      ]
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+      ]
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+      "template_ids": [
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+      "template_ids": [
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+      "template_ids": [
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+      "template_ids": [
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+      ]
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+      "template_ids": [
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+        "lnp_atlas_512",
+        "lnp_atlas_513"
+      ]
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+      "template_ids": [
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+      "template_ids": [
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+        "lnp_atlas_232"
+      ]
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+      "template_ids": [
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+      ]
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+      "template_ids": [
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+      ]
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+      "template_ids": [
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+      ]
+    },
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+      "template_ids": [
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+      ]
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+      "template_ids": [
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+        "lnp_atlas_238"
+      ]
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+      "template_ids": [
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+        "lnp_atlas_268"
+      ]
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+      "template_ids": [
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+      ]
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+      "template_ids": [
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+      ]
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+      "template_ids": [
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+      ]
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+      "template_ids": [
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+      ]
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+      "template_ids": [
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+      ]
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+      "template_ids": [
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+      ]
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+      "template_ids": [
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+      ]
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+      "template_ids": [
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+      ]
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+      "template_ids": [
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+      ]
+    },
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+      "template_ids": [
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+      ]
+    },
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+      "canonical_smiles": "CCCCCCC(CC)CCC(=O)Oc1cc(CNN)cc(OC(=O)CCC(CC)CCCCCC)c1OC(=O)CCC(CC)CCCCCC",
+      "template_ids": [
+        "lnp_atlas_263"
+      ]
+    },
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+      "template_ids": [
+        "lnp_atlas_756",
+        "lnp_atlas_757",
+        "lnp_atlas_758",
+        "lnp_atlas_759",
+        "lnp_atlas_760",
+        "lnp_atlas_761",
+        "lnp_atlas_762",
+        "lnp_atlas_763",
+        "lnp_atlas_764",
+        "lnp_atlas_765",
+        "lnp_atlas_766",
+        "lnp_atlas_767",
+        "lnp_atlas_768",
+        "lnp_atlas_769",
+        "lnp_atlas_770",
+        "lnp_atlas_771",
+        "lnp_atlas_772",
+        "lnp_atlas_773",
+        "lnp_atlas_774",
+        "lnp_atlas_775",
+        "lnp_atlas_776"
+      ]
+    },
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+      "template_ids": [
+        "lnp_atlas_11"
+      ]
+    },
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+      "template_ids": [
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+      ]
+    },
+    {
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+      "template_ids": [
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+      ]
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+      "template_ids": [
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+      ]
+    },
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+      "template_ids": [
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+      ]
+    },
+    {
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+      "canonical_smiles": "CCCCCCC/C=C/C(=O)OCCCC(NCCCN(C)C)C(=O)NCCCCCCCCCC/C=C/CCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_21"
+      ]
+    },
+    {
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+      "template_ids": [
+        "lnp_atlas_4"
+      ]
+    },
+    {
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+      "canonical_smiles": "CCCCCCC=CCC=CCCCCCCCOCC(CCCC(=O)CN(C)C)COC(=O)CCC=CCC=CCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_844"
+      ]
+    },
+    {
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+      "canonical_smiles": "CCCCCCC=CCC=CCCCCCCCOCC(COC(=O)CCC=CCC=CCCCCCCCC)CC(=O)CN(C)C",
+      "template_ids": [
+        "lnp_atlas_841"
+      ]
+    },
+    {
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+      "canonical_smiles": "CCCCCCC=CCC=CCCCCCCCOCC(COC(=O)CCC=CCC=CCCCCCCCC)CN(C)C",
+      "template_ids": [
+        "lnp_atlas_837"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_1371aa3f64569178",
+      "canonical_smiles": "CCCCCCC=CCC=CCCCCCCCOCC(COC(=O)CCC=CCC=CCCCCCCCC)CN1CCN(C)CC1",
+      "template_ids": [
+        "lnp_atlas_838"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_35e68f9ea7e590e2",
+      "canonical_smiles": "CCCCCCC=CCC=CCCCCCCCOCC(COC(=O)CCC=CCC=CCCCCCCCC)CN1CCOCC1",
+      "template_ids": [
+        "lnp_atlas_839"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_3002da342d1c11ed",
+      "canonical_smiles": "CCCCCCC=CCC=CCCCCCCCOCC(COC(=O)CCC=CCC=CCCCCCCCC)C[N+](C)(C)C.[Cl-]",
+      "template_ids": [
+        "lnp_atlas_840"
+      ]
+    },
+    {
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+      "template_ids": [
+        "lnp_atlas_182"
+      ]
+    },
+    {
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+      "template_ids": [
+        "lnp_atlas_181"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_a98786ac4bbd783d",
+      "canonical_smiles": "CCCCCCCC(CC)CCNCc1cc(OC(=O)CC(CC)CCCC)c(O)c(OC(=O)CC(CC)CCCC)c1",
+      "template_ids": [
+        "lnp_atlas_279",
+        "lnp_atlas_280"
+      ]
+    },
+    {
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+      "canonical_smiles": "CCCCCCCC(CC)CCNCc1cc(OC(=O)CC(CC)CCCC)c(OC(=O)CC(CC)CCCC)c(OC(=O)CC(CC)CCCC)c1",
+      "template_ids": [
+        "lnp_atlas_293"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_0cb4c29f29be38dc",
+      "canonical_smiles": "CCCCCCCC(CC)CCNCc1cc(OC(=O)CC(CC)CCCCC)c(O)c(OC(=O)CC(CC)CCCCC)c1",
+      "template_ids": [
+        "lnp_atlas_284"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_4ecc4716ce32f85f",
+      "canonical_smiles": "CCCCCCCC(CCCN)NCc1cc(OC(=O)CC(CC)CCC)c(O)c(OC(=O)CC(CC)CCC)c1",
+      "template_ids": [
+        "lnp_atlas_277"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_013dc7221971b75e",
+      "canonical_smiles": "CCCCCCCC(CCCN)NCc1cc(OC(=O)CC(CC)CCCC)c(OC(=O)CC(CC)CCCC)c(OC(=O)CC(CC)CCCC)c1",
+      "template_ids": [
+        "lnp_atlas_291"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_cd2f432e8edd7c86",
+      "canonical_smiles": "CCCCCCCC(CCCN)NCc1cc(OC(=O)CC(CC)CCCCC)c(O)c(OC(=O)CC(CC)CCCCC)c1",
+      "template_ids": [
+        "lnp_atlas_285"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_89619a5bba7b265f",
+      "canonical_smiles": "CCCCCCCC(O)CN(CCN1CCN(CCN(CC(O)CCCCCCC)CC(O)CCCCCCC)CC1)CCN(CC(O)CCCCCCC)CC(O)CCCCCCC",
+      "template_ids": [
+        "lnp_atlas_575"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_b4380aa450ce54d2",
+      "canonical_smiles": "CCCCCCCC/C=C/C(=O)OCCC(NCCCCN(CCCC)CCCCCC)C(=O)NCCCCCCCCCC/C=C/CCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_7"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_9c470ab3f710f04d",
+      "canonical_smiles": "CCCCCCCC/C=C/C(=O)OCCC(NN1CCCCCC1)C(=O)NCCCCCCCCCC/C=C/CCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_9"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_95b73ad995b7b206",
+      "canonical_smiles": "CCCCCCCC/C=C/CCCCCCC(=O)OCCC(NCCCCN(CC)CC)C(=O)NCCCCCCCCCC/C=C/CCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_15"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_cba2272ff6936477",
+      "canonical_smiles": "CCCCCCCC/C=C/CCCCCCC(=O)OCCC(NCCN(C)C)C(=O)NCCCCCCCCCC/C=C/CCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_19"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_a836742308fc02fe",
+      "canonical_smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\\CCCCCCCC)CN(C)C",
+      "template_ids": [
+        "lnp_atlas_652",
+        "lnp_atlas_653",
+        "lnp_atlas_654",
+        "lnp_atlas_655",
+        "lnp_atlas_656",
+        "lnp_atlas_657"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_f70537ee0978cbe8",
+      "canonical_smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_641",
+        "lnp_atlas_642",
+        "lnp_atlas_643",
+        "lnp_atlas_644",
+        "lnp_atlas_645"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_b2ba94463e8d0882",
+      "canonical_smiles": "CCCCCCCC/C=C\\CCCCCCCC1(CCCCCCC/C=C\\CCCCCCCC)C=NC(C(=O)OCC)N1CCCN(C)C",
+      "template_ids": [
+        "lnp_atlas_950"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_f5e444f3f2666660",
+      "canonical_smiles": "CCCCCCCC/C=C\\CCCCCCCC1(CCCCCCC/C=C\\CCCCCCCC)C=NC(C(=O)OCC)N1CCCN1CCCC1",
+      "template_ids": [
+        "lnp_atlas_949",
+        "lnp_atlas_959",
+        "lnp_atlas_960",
+        "lnp_atlas_961",
+        "lnp_atlas_962",
+        "lnp_atlas_963",
+        "lnp_atlas_964",
+        "lnp_atlas_965",
+        "lnp_atlas_966",
+        "lnp_atlas_967",
+        "lnp_atlas_968",
+        "lnp_atlas_969",
+        "lnp_atlas_970",
+        "lnp_atlas_971",
+        "lnp_atlas_972",
+        "lnp_atlas_973",
+        "lnp_atlas_974",
+        "lnp_atlas_975",
+        "lnp_atlas_976",
+        "lnp_atlas_977",
+        "lnp_atlas_978",
+        "lnp_atlas_979",
+        "lnp_atlas_980",
+        "lnp_atlas_981",
+        "lnp_atlas_982",
+        "lnp_atlas_983",
+        "lnp_atlas_984",
+        "lnp_atlas_985",
+        "lnp_atlas_986",
+        "lnp_atlas_987",
+        "lnp_atlas_988",
+        "lnp_atlas_989",
+        "lnp_atlas_990",
+        "lnp_atlas_991",
+        "lnp_atlas_992"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_7bcced7089874060",
+      "canonical_smiles": "CCCCCCCC/C=C\\CCCCCCCC1(CCCCCCC/C=C\\CCCCCCCC)C=NC(C(=O)OCC)N1CCCN1CCCCC1CC",
+      "template_ids": [
+        "lnp_atlas_953"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_e5ffd64556eeffe7",
+      "canonical_smiles": "CCCCCCCC/C=C\\CCCCCCCCOCC(CN(C)C)OCCCCCCCC/C=C\\CCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_39",
+        "lnp_atlas_40",
+        "lnp_atlas_186",
+        "lnp_atlas_889"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_1d0df503e6a3bf77",
+      "canonical_smiles": "CCCCCCCC/C=C\\CCCCCCCCOCC(C[N+](C)(C)C)OCCCCCCCC/C=C\\CCCCCCCC.[Cl-]",
+      "template_ids": [
+        "lnp_atlas_41",
+        "lnp_atlas_42",
+        "lnp_atlas_646",
+        "lnp_atlas_647",
+        "lnp_atlas_648",
+        "lnp_atlas_649",
+        "lnp_atlas_650",
+        "lnp_atlas_651"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_9065e2c71c0240b4",
+      "canonical_smiles": "CCCCCCCC=CC=CCCCCCCCCN(CCCCCCCC=CC=CCCCCCCCCC)CCCNC(=O)c1cc(C(=O)NCCCN(CCCCCCCC=CC=CCCCCCCCCC)CCCCCCCC=CC=CCCCCCCCCC)cc(C(=O)NCCN(CCCCCCCC=CC=CCCCCCCCCC)CCCCCCCC=CC=CCCCCCCCCC)c1",
+      "template_ids": [
+        "lnp_atlas_175"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_8c9ae32f226b2d43",
+      "canonical_smiles": "CCCCCCCCC(=O)OC(C)CCCCCCCN(CCCCCCCC(=O)OC(C)CCCCCCC)CCCNC(=O)c1cc(C(=O)NCCCN(CCCCCCCC(C)OC(=O)CCCCCCCC)CCCCCCCC(C)OC(=O)CCCCCCCC)cc(C(=O)NCCN(CCCCCCCC(C)OC(=O)CCCCCCCC)CCCCCCCC(C)OC(=O)CCCCCCCC)c1",
+      "template_ids": [
+        "lnp_atlas_180"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_15dc14de3262b3bf",
+      "canonical_smiles": "CCCCCCCCC(=O)OCC(CCCC)CCN(CCCCCCCC(=O)OCC(CC)CCCC)CCCNC(=O)c1cc(C(=O)NCCCN(CCC(CCCC)COC(=O)CCCCCCCC)CCC(CCCC)COC(=O)CCCCCCCC)cc(C(=O)NCCN(CCC(CCCC)COC(=O)CCCCCCCC)CCC(CCCC)COC(=O)CCCCCCCC)c1",
+      "template_ids": [
+        "lnp_atlas_179"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_f3170138d958321d",
+      "canonical_smiles": "CCCCCCCCC(=O)OCCCC(CCC)CN(CCCCCCCC(=O)OCCCC(C)CCC)CCCNC(=O)c1cc(C(=O)NCCCN(CC(CCC)CCCOC(=O)CCCCCCCC)CC(CCC)CCCOC(=O)CCCCCCCC)cc(C(=O)NCCN(CC(CCC)CCCOC(=O)CCCCCCCC)CC(CCC)CCCOC(=O)CCCCCCCC)c1",
+      "template_ids": [
+        "lnp_atlas_178"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_ff030476b2c16a5e",
+      "canonical_smiles": "CCCCCCCCC(=O)Oc1cc(CN(CCN)CCCN)cc(OC(=O)CCCCCCCC)c1O",
+      "template_ids": [
+        "lnp_atlas_273",
+        "lnp_atlas_274"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_d8372b189274e50a",
+      "canonical_smiles": "CCCCCCCCC(=O)Oc1cc(CN2CCC(N)CC2)cc(OC(=O)CCCCCCCC)c1O",
+      "template_ids": [
+        "lnp_atlas_271"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_1e773b31d1a669af",
+      "canonical_smiles": "CCCCCCCCC(=O)Oc1cc(CN2CCN(CCN)CC2)cc(OC(=O)CCCCCCCC)c1O",
+      "template_ids": [
+        "lnp_atlas_272"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_0dba11e3d870695f",
+      "canonical_smiles": "CCCCCCCCC(=O)Oc1cc(CNCCCCN)cc(OC(=O)CCCCCCCC)c1O",
+      "template_ids": [
+        "lnp_atlas_270"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_afb95a715815e407",
+      "canonical_smiles": "CCCCCCCCC(=O)Oc1cc(CNN(C)CCCC)cc(OC(=O)CCCCCCCC)c1O",
+      "template_ids": [
+        "lnp_atlas_278"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_0d170e36a7e10428",
+      "canonical_smiles": "CCCCCCCCC(=O)Oc1cc(CNN)cc(OC(=O)CCCCCCCC)c1O",
+      "template_ids": [
+        "lnp_atlas_269"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_0c9d9c29f1b3bdd6",
+      "canonical_smiles": "CCCCCCCCC(C)COC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=S)N(C)C",
+      "template_ids": [
+        "lnp_atlas_540"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_72171ae49bb14628",
+      "canonical_smiles": "CCCCCCCCC(C)COC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNc1c(NC)c(=O)c1=O",
+      "template_ids": [
+        "lnp_atlas_541"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_9e9738d7cbc1001f",
+      "canonical_smiles": "CCCCCCCCC(C)COC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCC(C)CCCCCCCC)CCC(=O)OCC(C)CCCCCCCC)CCC(=O)OCC(C)CCCCCCC",
+      "template_ids": [
+        "lnp_atlas_1008"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_5a7ecef15e3547d5",
+      "canonical_smiles": "CCCCCCCCC(CC)COC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=S)N(C)C",
+      "template_ids": [
+        "lnp_atlas_542"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_51543a75db0cf58c",
+      "canonical_smiles": "CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_555",
+        "lnp_atlas_557",
+        "lnp_atlas_558",
+        "lnp_atlas_784",
+        "lnp_atlas_785",
+        "lnp_atlas_856",
+        "lnp_atlas_857",
+        "lnp_atlas_862",
+        "lnp_atlas_867",
+        "lnp_atlas_870",
+        "lnp_atlas_873",
+        "lnp_atlas_874",
+        "lnp_atlas_876"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_b8d4449802117703",
+      "canonical_smiles": "CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCC(=O)CCCCC)CCCNC(=O)N(C)C",
+      "template_ids": [
+        "lnp_atlas_552"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_5bae4408c6bb1696",
+      "canonical_smiles": "CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCCC(C)=O)CCCNC(=O)N(C)C",
+      "template_ids": [
+        "lnp_atlas_551"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_4c22e99a72ba81ca",
+      "canonical_smiles": "CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCNC(=O)N(C)C)CCC(C)CCC(C)CCC",
+      "template_ids": [
+        "lnp_atlas_553"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_84dc8dabc22156e6",
+      "canonical_smiles": "CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCNC(=O)N(C)C)CCC(C)CCC(C)CCC(C)CCC",
+      "template_ids": [
+        "lnp_atlas_554"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_abcb2ae76e9b8b98",
+      "canonical_smiles": "CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_118"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_f6f39ee0d50b2eb6",
+      "canonical_smiles": "CCCCCCCCC(O)CN(CCN1CCN(CCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC1)CCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_576"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_323ba9a3ee58f549",
+      "canonical_smiles": "CCCCCCCCC/C=C/C(=O)OCCCC(NCCCN1CCOCC1)C(=O)NCCCCCCCCCC/C=C/CCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_29"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_f1943fcb69ef9741",
+      "canonical_smiles": "CCCCCCCCC/C=C/CCCCCCCC(O)CN(CCCCC1NN(CC(O)CCCCCCC/C=C/CCCCCCCCC)C(=O)C(CCCCN(CC(O)CCCCCCC/C=C/CCCCCCCCC)CC(O)CCCCCCC/C=C/CCCCCCCCC)NC1=O)CC(O)CCCCCCC/C=C/CCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_943"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_d5ca63eab8ff850a",
+      "canonical_smiles": "CCCCCCCCC/C=C/CCCCCCCCC(=O)N(N)CCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_2"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_17593547a22fd2ce",
+      "canonical_smiles": "CCCCCCCCC/C=C/CCCCCCCCC(NCCCCN(CCCC)CCCCCC)C(=O)NCCCCCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_6"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_10e4965269be0a50",
+      "canonical_smiles": "CCCCCCCCC/C=C\\CCCCCCCC(O)CN(CCCCC1NN(CC(O)CCCCCCC/C=C\\CCCCCCCCC)C(=O)C(CCCCN(CC(O)CCCCCCC/C=C\\CCCCCCCCC)CC(O)CCCCCCC/C=C\\CCCCCCCCC)NC1=O)CC(O)CCCCCCC/C=C\\CCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_942"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_df339f617ab301d0",
+      "canonical_smiles": "CCCCCCCCC=CCCCCCCCCC1(CCCCCCCCC=CCCCCCCCC)CN(CCCN(CC)CC)C(C(=O)OCC)=N1",
+      "template_ids": [
+        "lnp_atlas_955"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_3ec38db3f3b6645b",
+      "canonical_smiles": "CCCCCCCCC=CCCCCCCCCC1(CCCCCCCCC=CCCCCCCCC)CN(CCCN(CCC)CCC)C(C(=O)OCC)=N1",
+      "template_ids": [
+        "lnp_atlas_957"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_b5e3f8baaea5dfb4",
+      "canonical_smiles": "CCCCCCCCC=CCCCCCCCCC1(CCCCCCCCC=CCCCCCCCC)CN(CCCN(CCCC)CCCC)C(C(=O)OCC)=N1",
+      "template_ids": [
+        "lnp_atlas_956"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_abe77c4ab0ec8845",
+      "canonical_smiles": "CCCCCCCCC=CCCCCCCCCC1(CCCCCCCCC=CCCCCCCCC)CN(CCCN2CC(C)CCC2CC)C(C(=O)OCC)=N1",
+      "template_ids": [
+        "lnp_atlas_952"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_6b42fef2926ddfb8",
+      "canonical_smiles": "CCCCCCCCC=CCCCCCCCCC1(CCCCCCCCC=CCCCCCCCC)CN(CCCN2CCCCC2)C(C(=O)OCC)=N1",
+      "template_ids": [
+        "lnp_atlas_951"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_0b51402da14d7239",
+      "canonical_smiles": "CCCCCCCCC=CCCCCCCCCC1(CCCCCCCCC=CCCCCCCCC)CN(CCCN2CCCCCC2)C(C(=O)OCC)=N1",
+      "template_ids": [
+        "lnp_atlas_954"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_8a28cb711eeb2400",
+      "canonical_smiles": "CCCCCCCCCC(C)(C)COC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=S)N(C)C",
+      "template_ids": [
+        "lnp_atlas_544"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_79410f10b9832f82",
+      "canonical_smiles": "CCCCCCCCCC/C=C/CCCCCCCCCCNC(=O)C(CCCOC(=O)CCC(C)CCCCC)NC1CCN(C(C)C)CC1",
+      "template_ids": [
+        "lnp_atlas_25"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_e510002c915de673",
+      "canonical_smiles": "CCCCCCCCCC/C=C/CCCCCCCCCCNC(=O)C(CCCOC(=O)CCC(C)CCCCC)NCCCCN(CC)CC",
+      "template_ids": [
+        "lnp_atlas_13"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_2f7b76df2b9789b0",
+      "canonical_smiles": "CCCCCCCCCC/C=C/CCCCCCCCCCNC(=O)C(CCCOC(=O)CCC(C)CCCCC)NCCCN(C)C",
+      "template_ids": [
+        "lnp_atlas_20",
+        "lnp_atlas_22"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_0772224355640464",
+      "canonical_smiles": "CCCCCCCCCC/C=C/CCCCCCCCCCNC(=O)C(CCOC(=O)CCC(C)CCCCC)NCCCN1CCOCC1",
+      "template_ids": [
+        "lnp_atlas_28"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_312436326a4e071e",
+      "canonical_smiles": "CCCCCCCCCC/C=C/CCCCCCCCCCNC(=O)C(CCOC(=O)CCC(C)CCCCC)NCCN(C(C)C)C(C)C",
+      "template_ids": [
+        "lnp_atlas_10"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_41f49f6d95f4e92f",
+      "canonical_smiles": "CCCCCCCCCC/C=C/CCCCCCCCCCNC(=O)C(CCOC(=O)CCCC(C)CCCCC)N(C)N",
+      "template_ids": [
+        "lnp_atlas_3"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_fb574fc164b907ba",
+      "canonical_smiles": "CCCCCCCCCC/C=C/CCCCCCCCCCNC(=O)C(CCOC(=O)CCCC(C)CCCCC)NCCCCN(CCCC)CCCCC",
+      "template_ids": [
+        "lnp_atlas_5"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_1c2144e6f9f5d47f",
+      "canonical_smiles": "CCCCCCCCCC/C=C/CCCCCCCCCCNC(=O)C(CCOC(=O)CCCC(C)CCCCC)NCCN1CCCCCC1",
+      "template_ids": [
+        "lnp_atlas_16"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_4033cd4e08605fd8",
+      "canonical_smiles": "CCCCCCCCCC/C=C/CCCCCCCCCCNC(=O)C(CCOC(=O)CCCC(C)CCCCC)NN1CCCCCC1",
+      "template_ids": [
+        "lnp_atlas_8"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_2f78f54f8d317688",
+      "canonical_smiles": "CCCCCCCCCCC(=O)OC(CC)CCN(CCCCCCCCCC(=O)OC(CC)CC)CCCNC(=O)c1cc(C(=O)NCCCN(CCC(CC)OC(=O)CCCCCCCCCC)CCC(CC)OC(=O)CCCCCCCCCC)cc(C(=O)NCCN(CCC(CC)OC(=O)CCCCCCCCCC)CCC(CC)OC(=O)CCCCCCCCCC)c1",
+      "template_ids": [
+        "lnp_atlas_177"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_a3af2a80589a19ad",
+      "canonical_smiles": "CCCCCCCCCCC(=O)OCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=S)N(C)C",
+      "template_ids": [
+        "lnp_atlas_538"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_78fbbedcff600c4a",
+      "canonical_smiles": "CCCCCCCCCCC(=O)OCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNc1c(NC)c(=O)c1=O",
+      "template_ids": [
+        "lnp_atlas_539"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_11deebbd2811a35d",
+      "canonical_smiles": "CCCCCCCCCCC(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)COC(=O)C1CCN(C)CC1",
+      "template_ids": [
+        "lnp_atlas_933",
+        "lnp_atlas_934",
+        "lnp_atlas_935",
+        "lnp_atlas_936",
+        "lnp_atlas_937",
+        "lnp_atlas_938",
+        "lnp_atlas_939",
+        "lnp_atlas_940"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_2839631c57c6509a",
+      "canonical_smiles": "CCCCCCCCCCC(O)CC1CN(CC(O)CCCCCCCCCC)CCN1CCCN(CC(O)CCCCCCCCC)CC(O)CCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_52"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_9b68b970ebb77928",
+      "canonical_smiles": "CCCCCCCCCCC(O)CN(CCCN1CCN(CCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC1)CC(O)CCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_53",
+        "lnp_atlas_54",
+        "lnp_atlas_55",
+        "lnp_atlas_56",
+        "lnp_atlas_57",
+        "lnp_atlas_58",
+        "lnp_atlas_59",
+        "lnp_atlas_60",
+        "lnp_atlas_61",
+        "lnp_atlas_62"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_b9e7b41013db5d8b",
+      "canonical_smiles": "CCCCCCCCCCCCC(O)CN(CCN1CCN(CCN)C(CN(CC(O)CCCCCCCCCCCC)CN(CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)C1)CC(O)CCCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_70",
+        "lnp_atlas_71",
+        "lnp_atlas_72",
+        "lnp_atlas_73",
+        "lnp_atlas_74",
+        "lnp_atlas_75",
+        "lnp_atlas_76",
+        "lnp_atlas_78",
+        "lnp_atlas_79",
+        "lnp_atlas_80",
+        "lnp_atlas_81",
+        "lnp_atlas_83",
+        "lnp_atlas_85",
+        "lnp_atlas_86",
+        "lnp_atlas_87",
+        "lnp_atlas_88",
+        "lnp_atlas_89",
+        "lnp_atlas_90",
+        "lnp_atlas_91",
+        "lnp_atlas_92",
+        "lnp_atlas_93",
+        "lnp_atlas_94",
+        "lnp_atlas_95",
+        "lnp_atlas_96",
+        "lnp_atlas_97",
+        "lnp_atlas_98",
+        "lnp_atlas_99",
+        "lnp_atlas_100",
+        "lnp_atlas_101",
+        "lnp_atlas_102",
+        "lnp_atlas_103",
+        "lnp_atlas_104",
+        "lnp_atlas_105",
+        "lnp_atlas_106",
+        "lnp_atlas_107",
+        "lnp_atlas_108",
+        "lnp_atlas_109",
+        "lnp_atlas_110",
+        "lnp_atlas_111",
+        "lnp_atlas_112",
+        "lnp_atlas_299",
+        "lnp_atlas_300",
+        "lnp_atlas_301",
+        "lnp_atlas_302",
+        "lnp_atlas_303",
+        "lnp_atlas_304",
+        "lnp_atlas_305",
+        "lnp_atlas_306",
+        "lnp_atlas_307",
+        "lnp_atlas_308",
+        "lnp_atlas_309",
+        "lnp_atlas_310",
+        "lnp_atlas_311",
+        "lnp_atlas_312",
+        "lnp_atlas_313",
+        "lnp_atlas_314",
+        "lnp_atlas_315",
+        "lnp_atlas_316",
+        "lnp_atlas_317",
+        "lnp_atlas_318",
+        "lnp_atlas_319",
+        "lnp_atlas_320",
+        "lnp_atlas_321",
+        "lnp_atlas_322",
+        "lnp_atlas_323",
+        "lnp_atlas_324",
+        "lnp_atlas_325",
+        "lnp_atlas_326",
+        "lnp_atlas_327",
+        "lnp_atlas_328",
+        "lnp_atlas_329",
+        "lnp_atlas_330",
+        "lnp_atlas_331",
+        "lnp_atlas_332",
+        "lnp_atlas_333",
+        "lnp_atlas_334",
+        "lnp_atlas_335",
+        "lnp_atlas_336",
+        "lnp_atlas_337",
+        "lnp_atlas_338",
+        "lnp_atlas_339",
+        "lnp_atlas_340",
+        "lnp_atlas_341",
+        "lnp_atlas_342",
+        "lnp_atlas_343",
+        "lnp_atlas_344",
+        "lnp_atlas_345",
+        "lnp_atlas_346",
+        "lnp_atlas_348",
+        "lnp_atlas_349",
+        "lnp_atlas_350",
+        "lnp_atlas_351",
+        "lnp_atlas_352",
+        "lnp_atlas_353",
+        "lnp_atlas_355",
+        "lnp_atlas_356",
+        "lnp_atlas_357",
+        "lnp_atlas_358",
+        "lnp_atlas_359",
+        "lnp_atlas_360",
+        "lnp_atlas_361",
+        "lnp_atlas_362",
+        "lnp_atlas_363",
+        "lnp_atlas_364",
+        "lnp_atlas_365",
+        "lnp_atlas_366",
+        "lnp_atlas_367",
+        "lnp_atlas_368",
+        "lnp_atlas_369",
+        "lnp_atlas_370",
+        "lnp_atlas_371",
+        "lnp_atlas_372",
+        "lnp_atlas_373",
+        "lnp_atlas_374",
+        "lnp_atlas_375",
+        "lnp_atlas_376",
+        "lnp_atlas_377",
+        "lnp_atlas_378",
+        "lnp_atlas_379",
+        "lnp_atlas_380",
+        "lnp_atlas_381",
+        "lnp_atlas_382",
+        "lnp_atlas_383",
+        "lnp_atlas_384",
+        "lnp_atlas_385",
+        "lnp_atlas_386",
+        "lnp_atlas_387",
+        "lnp_atlas_388",
+        "lnp_atlas_389",
+        "lnp_atlas_390",
+        "lnp_atlas_391",
+        "lnp_atlas_392",
+        "lnp_atlas_393",
+        "lnp_atlas_394",
+        "lnp_atlas_450",
+        "lnp_atlas_451",
+        "lnp_atlas_452",
+        "lnp_atlas_453",
+        "lnp_atlas_454",
+        "lnp_atlas_455",
+        "lnp_atlas_456",
+        "lnp_atlas_457",
+        "lnp_atlas_458",
+        "lnp_atlas_459",
+        "lnp_atlas_460",
+        "lnp_atlas_461",
+        "lnp_atlas_462",
+        "lnp_atlas_463",
+        "lnp_atlas_464",
+        "lnp_atlas_465",
+        "lnp_atlas_578",
+        "lnp_atlas_635",
+        "lnp_atlas_995",
+        "lnp_atlas_996",
+        "lnp_atlas_997"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_1baaffa63f68b850",
+      "canonical_smiles": "CCCCCCCCCCCCC(O)CNCCN(CCN(CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)CCN(CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_1001"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_2a9b8e89859e065c",
+      "canonical_smiles": "CCCCCCCCCCCCC(O)CNCCNCCN(CCNCCN(CCN)CCNCC(O)CCCCCCCCCCCC)CCN(CCNCCN)CCN(CCN)CCNCC(O)CCCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_1030",
+        "lnp_atlas_1031",
+        "lnp_atlas_1032",
+        "lnp_atlas_1035",
+        "lnp_atlas_1036",
+        "lnp_atlas_1037",
+        "lnp_atlas_1038",
+        "lnp_atlas_1039",
+        "lnp_atlas_1040",
+        "lnp_atlas_1041",
+        "lnp_atlas_1042",
+        "lnp_atlas_1043",
+        "lnp_atlas_1044",
+        "lnp_atlas_1045",
+        "lnp_atlas_1046",
+        "lnp_atlas_1047",
+        "lnp_atlas_1048",
+        "lnp_atlas_1049",
+        "lnp_atlas_1050",
+        "lnp_atlas_1051",
+        "lnp_atlas_1052",
+        "lnp_atlas_1053",
+        "lnp_atlas_1054",
+        "lnp_atlas_1055",
+        "lnp_atlas_1056",
+        "lnp_atlas_1057",
+        "lnp_atlas_1058",
+        "lnp_atlas_1059",
+        "lnp_atlas_1060",
+        "lnp_atlas_1061",
+        "lnp_atlas_1062",
+        "lnp_atlas_1063",
+        "lnp_atlas_1064",
+        "lnp_atlas_1065",
+        "lnp_atlas_1066",
+        "lnp_atlas_1067",
+        "lnp_atlas_1068",
+        "lnp_atlas_1069",
+        "lnp_atlas_1070",
+        "lnp_atlas_1071",
+        "lnp_atlas_1072",
+        "lnp_atlas_1073",
+        "lnp_atlas_1074",
+        "lnp_atlas_1075",
+        "lnp_atlas_1076",
+        "lnp_atlas_1077",
+        "lnp_atlas_1078",
+        "lnp_atlas_1079",
+        "lnp_atlas_1080",
+        "lnp_atlas_1081",
+        "lnp_atlas_1082",
+        "lnp_atlas_1083",
+        "lnp_atlas_1084",
+        "lnp_atlas_1085",
+        "lnp_atlas_1086",
+        "lnp_atlas_1087"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_624718e49c233736",
+      "canonical_smiles": "CCCCCCCCCCCCCCC(O)CNCCN(CC(O)CCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_998",
+        "lnp_atlas_999"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_46ccc6bb02056e49",
+      "canonical_smiles": "CCCCCCCCCCCCCCCCCCC(O)CNCCN(CC(O)CCCCCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_1004"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_647cd6c593a9bddd",
+      "canonical_smiles": "CCCCCCCCCCCCCCCCCCNC(=O)C(CCCOC(=O)CCC(C)CCCCC)NC1CCN(C(C)C)CC1",
+      "template_ids": [
+        "lnp_atlas_27"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_37501e1f8820a0ce",
+      "canonical_smiles": "CCCCCCCCCCCCCCCCCCNC(=O)C(CCCOC(=O)CCC(C)CCCCC)NCCCN1CCOCC1",
+      "template_ids": [
+        "lnp_atlas_30"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_5a9a5ee1b9d72f72",
+      "canonical_smiles": "CCCCCCCCCCCCCCCCCCNC(=O)C(CCCOC(=O)CCC(C)CCCCC)NCCN(C)C",
+      "template_ids": [
+        "lnp_atlas_23"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_f85d2d5c6121ad8a",
+      "canonical_smiles": "CCCCCCCCCCCCCCCCCCNC(=O)C(CCOC(=O)CCC(C)CCCCC)NCCN1CCCCCC1",
+      "template_ids": [
+        "lnp_atlas_18"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_66036e2efb68eace",
+      "canonical_smiles": "CCCCCCCCCCCCCCCCCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCCCCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_1015"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_f9cbf9185a29da42",
+      "canonical_smiles": "CCCCCCCCCCCCCCCCCCOCC(CN(C)C)OCCCCCCCCCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_185"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_8371ccbcee6937c2",
+      "canonical_smiles": "CCCCCCCCCCCCCCCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_1014"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_15a9fa1f80fca63f",
+      "canonical_smiles": "CCCCCCCCCCCCCCCCO[P-](=O)OCC[N+](CCCC)(CCCCCCCCC)CCO[P-](=O)OCCCCCCCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_686"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_8da1ab02bbfbf1e5",
+      "canonical_smiles": "CCCCCCCCCCCCCCNC(=O)C(CCOC(=O)CCCC(C)CCCCC)NCCN(C(C)C)C(C)C",
+      "template_ids": [
+        "lnp_atlas_12"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_1804c0e97de46277",
+      "canonical_smiles": "CCCCCCCCCCCCCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_1013"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_09d158444a27ac5e",
+      "canonical_smiles": "CCCCCCCCCCCCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_1012"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_27536c66f7a1fe13",
+      "canonical_smiles": "CCCCCCCCCCCCN(C)CCCC(=O)OCC(COC(=O)CCCN(C)CCCCCCCCCCCC)(OCCCC(=O)N(C)CCCCCCCCCCCC)OC(=O)CCCN(C)CCCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_846",
+        "lnp_atlas_848",
+        "lnp_atlas_849",
+        "lnp_atlas_850",
+        "lnp_atlas_851",
+        "lnp_atlas_852"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_f51cf9af6df14a8e",
+      "canonical_smiles": "CCCCCCCCCCCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_1011",
+        "lnp_atlas_1027"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_ffa0cd2e68a3fe49",
+      "canonical_smiles": "CCCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_122"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_b0e18157df7e06b2",
+      "canonical_smiles": "CCCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_120",
+        "lnp_atlas_509",
+        "lnp_atlas_510",
+        "lnp_atlas_782",
+        "lnp_atlas_783",
+        "lnp_atlas_854",
+        "lnp_atlas_855",
+        "lnp_atlas_875",
+        "lnp_atlas_911",
+        "lnp_atlas_912"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_fe53475d35b43ed8",
+      "canonical_smiles": "CCCCCCCCCCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_1010"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_a2de49965cb8135b",
+      "canonical_smiles": "CCCCCCCCCCOC(=O)CCCCCCCCCN(CCCCCCCCCCOC(=O)CCCCCCCCCC)CCCNC(=O)c1cc(C(=O)NCCCN(CCCCCCCCCCOC(=O)CCCCCCCCCC)CCCCCCCCCCOC(=O)CCCCCCCCCC)cc(C(=O)NCCN(CCCCCCCCCCOC(=O)CCCCCCCCCC)CCCCCCCCCCOC(=O)CCCCCCCCCC)c1",
+      "template_ids": [
+        "lnp_atlas_176"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_6af9c41c6a796cd7",
+      "canonical_smiles": "CCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCCCCOC(=O)CCCCCCCC)CCCNC(=O)c1cc(C(=O)NCCCN(CCCCCCCCCCOC(=O)CCCCCCCC)CCCCCCCCCCOC(=O)CCCCCCCC)cc(C(=O)NCCN(CCCCCCCCCCOC(=O)CCCCCCCC)CCCCCCCCCCOC(=O)CCCCCCCC)c1",
+      "template_ids": [
+        "lnp_atlas_183"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_cacbc9f1005f798b",
+      "canonical_smiles": "CCCCCCCCCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCCCCCCCCC)CCC(=O)OCCCCCCCCCC)CCC(=O)OCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_1009"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_3c8ba9a258423ee7",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(C)CCN(C)CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_173"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_07cdb0411044db63",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)C(C)CN(C)C)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_172"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_80b5066cf6158f43",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)C1CCN(C)C1)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_152"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_ac52d05e758527a3",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)C1CCN(C)CC1)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_168"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_279184e3e55eb8a0",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)C1CCN(Cc2ccccc2)C1)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_171"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_4dd5ed97bf7964fb",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)C1CCN(Cc2ccccc2)CC1)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_170"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_b04cfb395864c4f2",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)C1CN(C)C1)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_151"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_8a9eb1d8f6f585d0",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)CC(C)(C)CN(C)C)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_146"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_bbb20a9d13762023",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)CC1CN(C)CCN1C)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_166"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_e8825e6583ab0291",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)CCC1CCCC1)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_159"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_111a0b2d7bbbe107",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)CCC1CCCN1C)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_157"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_953958597ec8a6d0",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)CCC1CCN(C)C1)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_156"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_bb45789e159e8bdb",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)CCN(C(C)C)C(C)C)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_145"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_e4cca115ed37cf79",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)CCN(C)C)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_144"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_1934e1da00831ab5",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)CCN1CCC(C)C1)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_155"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_3626b8e5b06e48b7",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)CCN1CCCC1)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_150"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_517dd33f180c29f2",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)CCN1CCCC1C)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_158"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_95dfe8fcdb28f4be",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)CCN1CCCCC1)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_148"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_943db7a16eb92dcb",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)CCN1CCCN(C)CC1)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_165"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_25d60b688da2889b",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)CCN1CCN(C)CC1)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_164"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_c7941ce347d00c06",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)CCN1CCOCC1)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_149"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_07761a569c445e1b",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)CCN1CCS(=O)(=O)CC1)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_169"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_136aaaf4f8122473",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)CCc1ccccn1)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_154"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_6f685e6b0de2afcc",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCCC)CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_167"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_07180aeebfde0704",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCCN(C)C)CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_142"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_5a1877616ab6da7b",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCCN(CC)CC)CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_143"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_4f3461cdb46dd98d",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCCN(CCCC)CCCC)CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_147"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_4826a3c7c1937163",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCCN1CCCC1)CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_153"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_09be4fa9f55e6e75",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCCN1CCCCC1C)CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_160"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_7b340bf5e2c95c75",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCCN1CCCN(C)CC1)CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_162"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_27436a3294f884a5",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCCN1CCN(C)CC1)CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_163"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_5018e699df1c5e3e",
+      "canonical_smiles": "CCCCCCCCCCSCC(COC(=O)CCN(CCCn1ccnc1)CCC(=O)OCC(CSCCCCCCCCCC)SCCCCCCCCCC)SCCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_161"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_c383cffded7e11d6",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCN/C(=N\\C#N)N(C)C",
+      "template_ids": [
+        "lnp_atlas_528"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_4ef310449d9c6051",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCN/C(=N\\S(N)(=O)=O)N(C)C",
+      "template_ids": [
+        "lnp_atlas_531"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_198ec700d55f8ad0",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=O)N(C)C",
+      "template_ids": [
+        "lnp_atlas_520"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_3abd8eb10a4fc2a1",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=O)NC",
+      "template_ids": [
+        "lnp_atlas_522"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_f0294f5f99144f95",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=O)Nc1ccc(Cl)cc1",
+      "template_ids": [
+        "lnp_atlas_548"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_288e314bdcf3180b",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=O)Nc1ccc(F)cc1",
+      "template_ids": [
+        "lnp_atlas_547"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_a2189ca5d211bd75",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=O)Nc1ccc(OC)cc1",
+      "template_ids": [
+        "lnp_atlas_549"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_ad7a781eee8efe37",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=O)Nc1ccc([N+](=O)[O-])cc1",
+      "template_ids": [
+        "lnp_atlas_550"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_82971ce1408f7f30",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=O)Nc1ccc2ccccc2c1",
+      "template_ids": [
+        "lnp_atlas_545"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_99ecb4e528bd626b",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=O)Nc1ccccc1",
+      "template_ids": [
+        "lnp_atlas_546"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_e2c3148d679515fc",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=S)N(C)C",
+      "template_ids": [
+        "lnp_atlas_521"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_bea26bd86bfea2dc",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=S)NC",
+      "template_ids": [
+        "lnp_atlas_523"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_4bab8606128f7eb9",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(C)=O",
+      "template_ids": [
+        "lnp_atlas_518"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_f5401a0b0a2793f6",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(N)=C[N+](=O)[O-]",
+      "template_ids": [
+        "lnp_atlas_532"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_287b8ee4068342d6",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNS(C)(=O)=O",
+      "template_ids": [
+        "lnp_atlas_519"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_716946cb8087d1f2",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNc1c(N)c(=O)c1=O",
+      "template_ids": [
+        "lnp_atlas_536"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_36f9bf8a27996a6c",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNc1c(NC)c(=O)c1=O",
+      "template_ids": [
+        "lnp_atlas_537"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_aeaa3ef6c0b7a2f3",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNc1nccs1",
+      "template_ids": [
+        "lnp_atlas_535"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_4b5628719ab738ee",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCOC(=O)NC",
+      "template_ids": [
+        "lnp_atlas_524"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_9fd3c948b72499a0",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCN(C)C",
+      "template_ids": [
+        "lnp_atlas_119"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_7c869f86c7b64385",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCN/C(=N\\C#N)NC",
+      "template_ids": [
+        "lnp_atlas_527"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_21dd3c4e31544669",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCN/C(=N\\[N+](=O)[O-])N(C)C",
+      "template_ids": [
+        "lnp_atlas_529"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_9f5e2fca6e0f82a6",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCN/C(N)=N\\C#N",
+      "template_ids": [
+        "lnp_atlas_526"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_f76f9bc5ad68b142",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=C[N+](=O)[O-])N(C)C",
+      "template_ids": [
+        "lnp_atlas_534"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_dec2309ad9fafb4a",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=C[N+](=O)[O-])NC",
+      "template_ids": [
+        "lnp_atlas_533"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_883b6e57be490e91",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_517"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_c4065d6da68ce603",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCN)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_525"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_0c5b97eeaa3892f7",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_516"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_14b0fdb197fa1800",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_117",
+        "lnp_atlas_515"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_096d723ed8ab9d80",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_114"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_d782af89dc509629",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCCCCCN1CCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCOC1=N",
+      "template_ids": [
+        "lnp_atlas_530"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_6f235e15f2ddb622",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_121"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_4bf9ca2138fa0c8a",
+      "canonical_smiles": "CCCCCCCCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCCCCCCCC)CCC(=O)OCCCCCCCCC)CCC(=O)OCCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_1007"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_90fe92665ece678f",
+      "canonical_smiles": "CCCCCCCCCOP(=O)(O)OCCN(CCCCCCCC)CCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_673",
+        "lnp_atlas_674",
+        "lnp_atlas_684",
+        "lnp_atlas_685"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_8f6612c65707d0ff",
+      "canonical_smiles": "CCCCCCCCOC(=O)CCN(CCCN(N)CCCN(CCC(=O)OCCCCCCCC)CCC(=O)OCCCCCCCC)CCC(=O)OCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_1006"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_69928864059c474a",
+      "canonical_smiles": "CCCCCCCCSCC(C)C(=O)OCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC",
+      "template_ids": [
+        "lnp_atlas_790",
+        "lnp_atlas_791",
+        "lnp_atlas_792",
+        "lnp_atlas_793",
+        "lnp_atlas_794",
+        "lnp_atlas_795",
+        "lnp_atlas_796",
+        "lnp_atlas_797",
+        "lnp_atlas_798",
+        "lnp_atlas_799",
+        "lnp_atlas_800",
+        "lnp_atlas_801",
+        "lnp_atlas_802"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_b33b54c1391450e0",
+      "canonical_smiles": "CCCCCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCCCCC)CCC(=O)OCCCCCC)CCC(=O)OCCCCCC",
+      "template_ids": [
+        "lnp_atlas_1005"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_5a1cf0a1b14991ba",
+      "canonical_smiles": "CCCCCN(CCC)NCc1cc(OC(=O)CC(CC)CCCC)c(OC(=O)CC(CC)CCCC)c(OC(=O)CC(CC)CCCC)c1",
+      "template_ids": [
+        "lnp_atlas_290"
+      ]
+    },
+    {
+      "structure_id": "lnp_structure_8368ba6421751295",
+      "canonical_smiles": "CCCCN(C)NCc1cc(OC(=O)CC(CC)CCC)c(OC(=O)CC(CC)CCC)c(OC(=O)CC(CC)CCC)c1",
+      "template_ids": [
+        "lnp_atlas_288"
+      ]
+    }
+  ],
+  "boundaries": [
+    "RDKit syntax/canonical identity is not independent chemical-identity verification; some structures are polymers/custom lipids",
+    "These are formulation-dependent observations, not pure-compound reference standards or calibrated Ignite predictions"
+  ]
+}

assets/reactions/cytiva_nanoassemblrignite_lnp_library/说明.md

@@ -0,0 +1,18 @@
+# CHEM-060 LNP 文献模板
+
+来源：LNP Atlas，Song、Baek、Seo；数据 CC BY 4.0，每条保留原论文 DOI、行号和原始字段。
+
+{
+  "records": 1092,
+  "scalar_or_method_resolved_size_records": 928,
+  "distinct_dataset_ionizable_labels": 39,
+  "distinct_original_labels": 430,
+  "distinct_canonical_ionizable_structures_with_size_and_doi": 254,
+  "original_doi_count": 62,
+  "ignite_mentioned_records": 23,
+  "signed_zeta_conflicts": 136
+}
+
+下载 CSV 严格 CP949 解码。仅转换完整有符号标量±误差或明确 TDA/DLS 字段；不取范围中点，不用有缺陷的 _num 列，不猜摩尔比组分顺序。结构以 RDKit canonical SMILES 去重，未逐篇复核 AI 辅助提取或结构身份。至少50结构关联的真实数据已接入，但不是50种经认证纯物质，也不是50种 Ignite 标定配方。运行库只提供离线参考，不把文献粒径伪装成 Ignite 的在线检测。
+
+重建：python outputs/expansion_batch04/t5_automation/cytiva_nanoassemblrignite/build_evidence.py。

assets/reactions/edinburgh_fls1000tcspc_lifetime_library/说明.md

@@ -0,0 +1,7 @@
+# FLS1000 TCSPC 寿命参考
+
+instrument.edinburgh_fls1000tcspc / CHEM-075。67种不同源名称的真实文献/厂家寿命标量和发射峰，来自 Polcownuk、Davis (2024), DOI10.5281/zenodo.11083940，CC-BY-4.0。本库修改为SI并筛选，原始Excel与图表PDF/SHA保存。实际Excel84种/80个数值寿命，不把描述“88+”直接当条目数。
+
+11条Alexa寿命以Thermo表1.5核对；不把量子产率PBS条件当寿命条件。4条缺失、8条ESi、3条CF及2条Atto冲突记录排除，共67条。多数温度/溶剂/不确定度未知。未按结构级InChI去重。
+
+没有原始光子直方图、实测IRF或完整发射谱。单指数形状、Gaussian发射包络、亮度与噪声是明示模拟假设；报告寿命可能是多指数平均，不能冒充真实FLS1000原始数据。厂家资料仅作来源研究，资料再分发许可另审。

assets/reactions/fujifilm_dmp2850_ink_library/说明.md

@@ -0,0 +1,5 @@
+# DMP-2850 S参考库
+
+65种NIST Antoine真实蒸气压参数；35种覆盖25℃，原始数据及SHA保留。P/Pa=100000*10^(A-B/(T/K+C))，不外推。仅用于蒸发近似，不能视为65种实测功能墨水。喷滴、飞行、沉积、合成相机均为synthetic。研究使用注明NIST来源。
+
+重建：python outputs/expansion_batch04/t5_automation/fujifilm_dmp2850/build_evidence.py

assets/reactions/genevac_mivac2_evaporation_library/说明.md

@@ -0,0 +1,9 @@
+# miVac 2 Duo 蒸发参考模板
+
+资产 `instrument.genevac_mivac2`（CHEM-036，Rev00101/25）专用。65 种不同 CAS 的真实 NIST Antoine 文献拟合，逐条含原始 HTML 路径与 SHA256、URL、访问日期、原始系数单元、原始温区、30–80°C 与熔点相交后的有效温区，以及三个可重算参考点。
+
+`templates.json` 中 `evidence=derived` 指由真实文献系数计算蒸气压，不是65条厂家实测离心蒸发曲线。运行时只用选定 fit_id 的有效温区，拒绝外推和静默切换。模板中未知密度、比热、汽化热保持 null。
+
+六块孔板分别是聚合库存。多溶剂采用明确的理想 Raoult 减压沸腾传质代理，热量由宿主外部控制边界承担；非理想混合、暴沸、真实终点、材料兼容性、孔间差异及真实泵/冷阱热动态未标定。参考库包含可能不适合设备的化学品，不是厂家溶剂推荐清单；宿主必须另行确认兼容性。
+
+重建：`python outputs/expansion_batch03/t2_vacuum/genevac_mivac2/build_evidence.py`。原始缓存只读，不修改其他资产的物性库。

assets/reactions/glatt_miniglatt_granulation_library/structure_index.json

@@ -0,0 +1,10 @@
+{
+  "unique_real_formulations": 3,
+  "pure_material_count": 0,
+  "alias_policy": "one real batch per record; no duplicated sieve classes or DLS nanoparticle sizes",
+  "ids": [
+    "mutylo_g1",
+    "mutylo_g2",
+    "mutylo_g3"
+  ]
+}

assets/reactions/glatt_miniglatt_granulation_library/templates.json

@@ -0,0 +1,285 @@
+{
+  "instrument": "Mini-Glatt2012",
+  "coverage": "3_actual_composite_formulations_not_50_materials",
+  "templates": [
+    {
+      "substance_id": "mutylo_g1",
+      "name": "Ezetimibe Avicel PH-101 / HPMC E5",
+      "evidence": "measured_literature",
+      "unit": "m",
+      "values": {
+        "sieve_bins": [
+          {
+            "lower_m": 0.0,
+            "upper_m": 8.999999999999999e-05,
+            "mass_kg": 0.007200000000000001,
+            "mass_fraction": 0.24250589424048502,
+            "cumulative_fraction": 0.24250589424048502
+          },
+          {
+            "lower_m": 8.999999999999999e-05,
+            "upper_m": 0.000125,
+            "mass_kg": 0.0070999999999999995,
+            "mass_fraction": 0.23913775682047825,
+            "cumulative_fraction": 0.4816436510609633
+          },
+          {
+            "lower_m": 0.000125,
+            "upper_m": 0.00017999999999999998,
+            "mass_kg": 0.01105,
+            "mass_fraction": 0.37217918491074437,
+            "cumulative_fraction": 0.8538228359717077
+          },
+          {
+            "lower_m": 0.00017999999999999998,
+            "upper_m": 0.00025,
+            "mass_kg": 0.00423,
+            "mass_fraction": 0.14247221286628495,
+            "cumulative_fraction": 0.9962950488379927
+          },
+          {
+            "lower_m": 0.00025,
+            "upper_m": 0.000355,
+            "mass_kg": 0.00011,
+            "mass_fraction": 0.00370495116200741,
+            "cumulative_fraction": 1.0
+          },
+          {
+            "lower_m": 0.000355,
+            "upper_m": 0.0005,
+            "mass_kg": 0.0,
+            "mass_fraction": 0.0,
+            "cumulative_fraction": 1.0
+          },
+          {
+            "lower_m": 0.0005,
+            "upper_m": null,
+            "mass_kg": 0.0,
+            "mass_fraction": 0.0,
+            "cumulative_fraction": 1.0
+          }
+        ],
+        "aliquot_kg": 0.02969,
+        "median_interval_m": [
+          0.000125,
+          0.00017999999999999998
+        ],
+        "recovered_batch_kg": 0.0925,
+        "yield_fraction": 0.964,
+        "loss_on_drying_fraction": 0.05
+      },
+      "conditions": {
+        "instrument": "Mini-Glatt",
+        "mode": "top_spray",
+        "initial_substrate_kg": 0.08,
+        "inlet_k": 333.15,
+        "air_normal_m3_s": [
+          0.0025,
+          0.004166666666666667
+        ],
+        "atomizing_gauge_pa": 150000.0,
+        "spray_m3_s": 5.833333333333333e-08,
+        "total_time_s": 5100,
+        "final_drying_s": 900.0,
+        "postprocessing": "500um sieve with grinding as necessary; preserve original >500um residual",
+        "granule_d50_m": null,
+        "seed_particle_density_kg_m3": null
+      },
+      "source": {
+        "dataset_doi": "10.5281/zenodo.13997250",
+        "paper_doi": "10.1016/j.ijpharm.2024.125013",
+        "sheet": "Sieve_analysis",
+        "cells": "B3:B9",
+        "sha256": "76b59617f6a48817240b9363da13dc7cbe3ee55dc2e322210c823cdbfd35e6f9",
+        "license": "CC BY 4.0"
+      },
+      "accessed": "2026-09-18T17:47:04.743661+00:00"
+    },
+    {
+      "substance_id": "mutylo_g2",
+      "name": "Ezetimibe Avicel PH-101 / PVP K30",
+      "evidence": "measured_literature",
+      "unit": "m",
+      "values": {
+        "sieve_bins": [
+          {
+            "lower_m": 0.0,
+            "upper_m": 8.999999999999999e-05,
+            "mass_kg": 0.01462,
+            "mass_fraction": 0.5342708044028007,
+            "cumulative_fraction": 0.5342708044028007
+          },
+          {
+            "lower_m": 8.999999999999999e-05,
+            "upper_m": 0.000125,
+            "mass_kg": 0.00584,
+            "mass_fraction": 0.21341597111575625,
+            "cumulative_fraction": 0.747686775518557
+          },
+          {
+            "lower_m": 0.000125,
+            "upper_m": 0.00017999999999999998,
+            "mass_kg": 0.00555,
+            "mass_fraction": 0.20281826022130944,
+            "cumulative_fraction": 0.9505050357398664
+          },
+          {
+            "lower_m": 0.00017999999999999998,
+            "upper_m": 0.00025,
+            "mass_kg": 0.00101,
+            "mass_fraction": 0.036909268977211265,
+            "cumulative_fraction": 0.9874143047170777
+          },
+          {
+            "lower_m": 0.00025,
+            "upper_m": 0.000355,
+            "mass_kg": 0.000177,
+            "mass_fraction": 0.006468258028679598,
+            "cumulative_fraction": 0.9938825627457573
+          },
+          {
+            "lower_m": 0.000355,
+            "upper_m": 0.0005,
+            "mass_kg": 0.000165,
+            "mass_fraction": 0.0060297320606335246,
+            "cumulative_fraction": 0.9999122948063908
+          },
+          {
+            "lower_m": 0.0005,
+            "upper_m": null,
+            "mass_kg": 2.4e-06,
+            "mass_fraction": 8.770519360921488e-05,
+            "cumulative_fraction": 1.0
+          }
+        ],
+        "aliquot_kg": 0.0273644,
+        "median_interval_m": [
+          0.0,
+          8.999999999999999e-05
+        ],
+        "recovered_batch_kg": 0.0934,
+        "yield_fraction": 0.967,
+        "loss_on_drying_fraction": 0.058
+      },
+      "conditions": {
+        "instrument": "Mini-Glatt",
+        "mode": "top_spray",
+        "initial_substrate_kg": 0.08,
+        "inlet_k": 333.15,
+        "air_normal_m3_s": [
+          0.0025,
+          0.004166666666666667
+        ],
+        "atomizing_gauge_pa": 150000.0,
+        "spray_m3_s": 5.833333333333333e-08,
+        "total_time_s": 5100,
+        "final_drying_s": 900.0,
+        "postprocessing": "500um sieve with grinding as necessary; preserve original >500um residual",
+        "granule_d50_m": null,
+        "seed_particle_density_kg_m3": null
+      },
+      "source": {
+        "dataset_doi": "10.5281/zenodo.13997250",
+        "paper_doi": "10.1016/j.ijpharm.2024.125013",
+        "sheet": "Sieve_analysis",
+        "cells": "C3:C9",
+        "sha256": "76b59617f6a48817240b9363da13dc7cbe3ee55dc2e322210c823cdbfd35e6f9",
+        "license": "CC BY 4.0"
+      },
+      "accessed": "2026-09-18T17:47:04.743661+00:00"
+    },
+    {
+      "substance_id": "mutylo_g3",
+      "name": "Ezetimibe Pearlitol CR-H / HPMC E5",
+      "evidence": "measured_literature",
+      "unit": "m",
+      "values": {
+        "sieve_bins": [
+          {
+            "lower_m": 0.0,
+            "upper_m": 8.999999999999999e-05,
+            "mass_kg": 0.00626,
+            "mass_fraction": 0.17415980413977297,
+            "cumulative_fraction": 0.17415980413977297
+          },
+          {
+            "lower_m": 8.999999999999999e-05,
+            "upper_m": 0.000125,
+            "mass_kg": 0.0027300000000000002,
+            "mass_fraction": 0.07595148008012463,
+            "cumulative_fraction": 0.2501112842198976
+          },
+          {
+            "lower_m": 0.000125,
+            "upper_m": 0.00017999999999999998,
+            "mass_kg": 0.005912,
+            "mass_fraction": 0.16447807700868017,
+            "cumulative_fraction": 0.41458936122857776
+          },
+          {
+            "lower_m": 0.00017999999999999998,
+            "upper_m": 0.00025,
+            "mass_kg": 0.006313,
+            "mass_fraction": 0.1756343200534164,
+            "cumulative_fraction": 0.5902236812819941
+          },
+          {
+            "lower_m": 0.00025,
+            "upper_m": 0.000355,
+            "mass_kg": 0.007322,
+            "mass_fraction": 0.20370576452259068,
+            "cumulative_fraction": 0.7939294458045848
+          },
+          {
+            "lower_m": 0.000355,
+            "upper_m": 0.0005,
+            "mass_kg": 0.007187000000000001,
+            "mass_fraction": 0.19994992210104606,
+            "cumulative_fraction": 0.9938793679056308
+          },
+          {
+            "lower_m": 0.0005,
+            "upper_m": null,
+            "mass_kg": 0.00022,
+            "mass_fraction": 0.006120632094369018,
+            "cumulative_fraction": 0.9999999999999998
+          }
+        ],
+        "aliquot_kg": 0.035944000000000004,
+        "median_interval_m": [
+          0.00017999999999999998,
+          0.00025
+        ],
+        "recovered_batch_kg": 0.0937,
+        "yield_fraction": 0.976,
+        "loss_on_drying_fraction": 0.029
+      },
+      "conditions": {
+        "instrument": "Mini-Glatt",
+        "mode": "top_spray",
+        "initial_substrate_kg": 0.08,
+        "inlet_k": 333.15,
+        "air_normal_m3_s": [
+          0.0025,
+          0.004166666666666667
+        ],
+        "atomizing_gauge_pa": 150000.0,
+        "spray_m3_s": 4.166666666666667e-08,
+        "total_time_s": 7200,
+        "final_drying_s": 900.0,
+        "postprocessing": "500um sieve with grinding as necessary; preserve original >500um residual",
+        "granule_d50_m": null,
+        "seed_particle_density_kg_m3": null
+      },
+      "source": {
+        "dataset_doi": "10.5281/zenodo.13997250",
+        "paper_doi": "10.1016/j.ijpharm.2024.125013",
+        "sheet": "Sieve_analysis",
+        "cells": "D3:D9",
+        "sha256": "76b59617f6a48817240b9363da13dc7cbe3ee55dc2e322210c823cdbfd35e6f9",
+        "license": "CC BY 4.0"
+      },
+      "accessed": "2026-09-18T17:47:04.743661+00:00"
+    }
+  ]
+}

assets/reactions/glatt_miniglatt_granulation_library/说明.md

@@ -0,0 +1,7 @@
+# Mini-Glatt真实筛分模板
+
+作者原始XLSX，CC BY 4.0；3个Ezetimibe复合制粒配方而非3种纯物质，更不是50种材料。引用Mutylo等 DOI10.1016/j.ijpharm.2024.125013、数据DOI10.5281/zenodo.13997250。
+
+每组7个筛级记录原始质量、归一质量分率、累计分率；首末开口不取中点，d50仅区间。分析aliquot不当整批收率；回收质量另取论文Table4。制粒后有500µm过筛/必要研碎，不当未处理床内PSD；API重新分散DLS与本表完全分开。
+
+重建：python outputs/expansion_batch04/t5_automation/glatt_miniglatt/build_evidence.py。运行reference.lookup读取本库，在线粒径为显式未标定粒数矩模型，不从这3条擅自外推。

assets/reactions/ika_t25_dispersion_library/说明.md

@@ -0,0 +1,5 @@
+# IKA T25 液相比热参考库
+
+来源 NIST Chemistry WebBook Mask=2 液相 Cp 表，逐条保留温度、文献、原始单元格、表/行定位及 SHA256；质量比热由摩尔值换算。不是 T25 实测乳化曲线。选择最接近298.15K的数值点，运行时仅在该点±5K且既有熔沸点范围内作常Cp教学近似。无熔沸点或不适用温区的条目保留但禁止装样。密度、黏度、热分配、界面张力和破碎系数须宿主提供并标假设，不伪造测量。
+
+来源权利归 NIST/原文献；研究引用注明出处，不推定第三方文献的新许可。重建：python outputs/expansion_batch03/t1_thermal/ika_t25/fetch_liquid_cp.py

assets/reactions/jasco_fp8350_fluorescence_library/说明.md

@@ -0,0 +1,102 @@
+# FP-8350 独立荧光模板库
+
+专用于 jasco_fp8350 / instrument.jasco_fp8350；90个不同来源化学名称，每个均有公开实测吸收与发射数值及量子产率。替代溶剂不重复计数。源温度未知保留null；未完成全库结构/InChI去重或原始仪器校准。
+
+来源：PhotochemCAD2.1a（Du et al.1998；Dixon et al.2005），Scott Prahl OMLC公开数值镜像 https://omlc.org/spectra/PhotochemCAD/ 。原作者版权归属保留；仅公开研究用途资料，没有确认明确再分发许可，不标CC0/公共领域，外部再发布需确认授权。厂家图片只在证据目录作核对。
+
+实测发射曲线不是实测激发谱或时间曲线；后两者由Kasha吸收近似/定常过程合成。噪声、光子通量、收集率、增益及温控为显式假设。波段有限，不外推或解卷积。
+
+重建：python outputs/expansion_batch03/t3_analytical/jasco_fp8350/fetch_sources.py；python outputs/expansion_batch03/t3_analytical/jasco_fp8350/build_library.py。
+
+|ID|来源化合物|溶剂|量子产率|
+|---|---|---|---|
+|pcad_032|Acridine orange|basic ethanol|0.2|
+|pcad_035|Acridine yellow|ethanol|0.47|
+|pcad_022|Anthracene|cyclohexane|0.36|
+|pcad_027|Auramine O|water|0.03|
+|pcad_029|7-Benzylamino-4-nitrobenz-2-oxa-1,3-diazole|ethanol|0.36|
+|pcad_043|Biphenyl|cyclohexane|0.18|
+|pcad_044|9,10-Bis(phenylethynyl)anthracene|cyclohexane|1.0|
+|pcad_122|Chlorophyll a|methanol|0.32|
+|pcad_125|Chlorophyll b|diethyl ether|0.117|
+|pcad_045|Coumarin 1|ethanol|0.73|
+|pcad_018|Coumarin 30|acetonitrile|0.67|
+|pcad_002|Coumarin 314|ethanol|0.68|
+|pcad_046|Coumarin 343|ethanol|0.63|
+|pcad_013|Coumarin 6|ethanol|0.78|
+|pcad_047|Cresyl violet perchlorate|ethanol|0.54|
+|pcad_051|Cryptocyanine|ethanol|0.007|
+|pcad_049|Crystal violet|glycerol|0.019|
+|pcad_057|Dansyl glycine|dioxane|0.66|
+|pcad_059|4',6-Diamidino-2-phenylindole, [DAPI]|water|0.043|
+|pcad_019|4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran, [DCM]|acetonitrile|0.6|
+|pcad_105|N,N'-Difluoroboryl-1,9-dimethyl-5-(4-iodophenyl)dipyrrin|toluene|0.23|
+|pcad_106|N,N'-Difluoroboryl-1,9-dimethyl-5-[(4-(2-trimethylsilylethynyl)pheny]dipyrrin|toluene|0.078|
+|pcad_107|N,N'-Difluoroboryl-1,9-dimethyl-5-phenydipyrrin|toluene|0.053|
+|pcad_070|4-Dimethylamino-4'-nitrostilbene|benzene|0.7|
+|pcad_114|1,2-diphenylacetylene|ethanol|0.00336|
+|pcad_021|9,10-Diphenylanthracene|cyclohexane|1.0|
+|pcad_115|1,4-diphenylbutadiene|hexane|0.42|
+|pcad_116|1,4-diphenylbutadiyne|ethanol|0.00161|
+|pcad_024|1,6-Diphenylhexatriene|cyclohexane|0.78|
+|pcad_020|2,5-Diphenyloxazole, [PPO]|cyclohexane|1.0|
+|pcad_113|Diprotonated-tetraphenylporphyrin|chloroform + HCl|0.14|
+|pcad_061|Eosin Y|basic ethanol|0.67|
+|pcad_111|Ethyl p-dimethylaminobenzoate|ethanol|0.29|
+|pcad_010|Fluorescein|ethanol|0.79|
+|pcad_063|Hoechst 33258|N,N-dimethylformamide|0.35|
+|pcad_016|Indocarbocyanine (C3)|methanol|0.07|
+|pcad_017|Indodicarbocyanine (C5)|methanol|0.4|
+|pcad_065|Lucifer yellow CH|water|0.21|
+|pcad_031|Magnesium octaethylporphyrin, [MgOEP]|toluene|0.15|
+|pcad_025|Magnesium phthalocyanine, [MgPc]|pyridine|0.48|
+|pcad_104|Magnesium tetramesitylporphyrin, [MgTMP]|toluene|0.17|
+|pcad_101|Magnesium tetraphenylporphyrin, [MgTPP]|toluene|0.15|
+|pcad_066|Merocyanine 540|ethanol|0.39|
+|pcad_028|7-Methoxycoumarin-4-acetic acid|methanol|0.18|
+|pcad_067|2-Methylbenzoxazole|cyclohexane|0.05|
+|pcad_001|Naphthalene|cyclohexane|0.23|
+|pcad_005|Nile Blue|methanol|0.27|
+|pcad_007|Nile Red|Dioxane|0.7|
+|pcad_069|Octaethylporphyrin|benzene|0.13|
+|pcad_015|Oxacarbocyanine (C3)|ethanol|0.05|
+|pcad_094|Oxadicarbocyanine (C5)|ethanol|0.49|
+|pcad_053|Oxatricarbocyanine (C7)|ethanol|0.49|
+|pcad_071|Oxazine 170|methanol|0.63|
+|pcad_014|Oxazine 1|methanol|0.11|
+|pcad_023|Perylene|cyclohexane|0.94|
+|pcad_072|Phenol|hexane|0.075|
+|pcad_073|Phenylalanine|water|0.022|
+|pcad_074|Phthalocyanine, [Pc]|chloronaphthalene|0.6|
+|pcad_075|Pinacyanol iodide|methanol|0.001|
+|pcad_076|Piroxicam|hexane|0.035|
+|pcad_077|POPOP|cyclohexane|0.93|
+|pcad_056|Porphin|toluene|0.043|
+|pcad_078|Proflavin|water, pH 7|0.34|
+|pcad_079|Pyrene|cyclohexane|0.32|
+|pcad_082|p-Quaterphenyl|cyclohexane|0.89|
+|pcad_080|Quinine sulfate|0.05 M H2SO4|0.546|
+|pcad_008|Rhodamine 123|ethanol|0.9|
+|pcad_083|Rhodamine 6G|ethanol|0.95|
+|pcad_009|Rhodamine B|ethanol|0.7|
+|pcad_004|Riboflavin|ethanol|0.3|
+|pcad_084|Rose bengal|basic ethanol|0.11|
+|pcad_109|Squarylium III|dichloromethane|0.65|
+|pcad_110|trans-Stilbene|hexane|0.044|
+|pcad_012|Sulforhodamine 101|ethanol|0.9|
+|pcad_003|p-Terphenyl|cyclohexane|0.93|
+|pcad_124|Tetra-t-butylazaporphine|chlorobenzene|0.21|
+|pcad_108|Tetrakis(2,6-dichlorophenyl)porphyrin|toluene|0.0019|
+|pcad_096|Tetrakis(o-aminophenyl)porphyrin|toluene|0.091|
+|pcad_102|Tetramesitylporphyrin, [TMP]|toluene|0.088|
+|pcad_099|Tetraphenylporphyrin, [TPP]|toluene|0.11|
+|pcad_040|Thiacarbocyanine (C3)|n-propanol|0.05|
+|pcad_087|Thiadicarbocyanine (C5)|ethanol|0.35|
+|pcad_090|Toluene|cyclohexane|0.17|
+|pcad_085|Tris(2,2'-bipyridyl)ruthenium(II)|water|0.042|
+|pcad_091|Tryptophan|water, 0.1 M phosphate buffer, pH 7|0.12|
+|pcad_092|Tyrosine|water, 0.1 M phosphate buffer, pH 7|0.13|
+|pcad_050|Zinc octaethylporphyrin, [ZnOEP]|toluene|0.045|
+|pcad_026|Zinc phthalocyanine, [ZnPc]|pyridine|0.3|
+|pcad_103|Zinc tetramesitylporphyrin, [ZnTMP]|toluene|0.039|
+|pcad_100|Zinc tetraphenylporphyrin, [ZnTPP]|toluene|0.033|

assets/reactions/jasco_j1500_cd_library/LICENSE

@@ -0,0 +1,21 @@
+MIT License
+
+Copyright (c) 2022 PCDDB 
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

assets/reactions/jasco_j1500_cd_library/说明.md

@@ -0,0 +1,9 @@
+# JASCO J-1500 实测 CD 模板
+
+instrument.jasco_j1500 / CHEM-065 专用库；71 条 PCDDB 维护者 SP175 蛋白质标签，每条 66 个实测 SRCD 点（175–240 nm）。不是71个小分子CAS，也不是本机标定。
+
+来源：https://raw.githubusercontent.com/pcddb/DichroIDPs/adc1094ffbfe9c6310c47be9563bfd0885297744/Datasets/SP175/A.txt；固定 commit adc1094ffbfe9c6310c47be9563bfd0885297744。作者标签与列序保持；Δε 从 L/(mol cm) 乘0.1到 m²/mol，按每摩尔残基；原始下降波长反向存储。F.txt 四分类原始值保留，除以列和仅消除原表舍入。
+
+源码仓库 MIT 许可证全文见 LICENSE；论文 Lees et al. 2006 doi:10.1093/bioinformatics/btl327 保留归属，不复制正文。缺失缓冲液、温度、光程、浓度为 null。配对 UV 吸收谱未知，不由 CD 制造；演示 UV 使用宿主显式 synthetic 输入。
+
+重建：conda activate matterix 后运行 python outputs/expansion_batch04/t3_analytical/jasco_j1500/build_evidence_library.py。原始下载清单和 SHA 在本仪器 sources/downloads.json。

assets/reactions/jasco_nrs5500_raman_library/说明.md

@@ -0,0 +1,9 @@
+# NRS-5500 拉曼参考库
+
+适用资产：instrument.jasco_nrs5500（CHEM-073）。
+
+71 种不同矿物相，均为 RRUFF 官方 532 nm 实测谱；未用其他波长替代。每条保留原始/处理谱、完整头信息、原包成员名、样品页和 SHA256，原始样品贡献者亦保留。
+
+运行输入使用处理谱非负裁剪后归一化形状；绝对响应、空间分布、聚焦、附加线展宽和噪声为显式宿主假设，不是 NRS-5500 原始测量。源功率/积分/温度/分辨率缺失写 null。扫描不能超出各条实测范围；50–8000 cm⁻¹ 仅为厂家范围。
+
+引用 Lafuente, Downs, Yang & Stone (2015), The power of databases: the RRUFF project, 1–30。来源 https://www.rruff.net/about/download-data/ 。不擅自标为 CC0；外部分发许可审查 not_run。

assets/reactions/jasco_p4200_rotation_library/说明.md

@@ -0,0 +1,7 @@
+# JASCO P-4200 比旋光度参数库
+
+专用于 `jasco_p4200` / `instrument.jasco_p4200`。来自 PubChem/HSDB 公开文献注释的不同物质参数，逐条保留温度、Na D 线、溶剂、原浓度、原始引用和立体化学身份。不是原始仪器测量时序；运行层从真实参考参数生成明确标注的模拟读数。
+
+`[alpha]_SI = [alpha]_(deg mL/(g dm)) × π/18000`；`theta_rad = [alpha]_SI × c_kg_m3 × l_m`。温度只允许来源±0.2 K；已给浓度的条目仅匹配来源浓度。未给浓度/不确定度/pH等字段保留 null，不外推化学依赖。百分浓度遵从传统旋光 c[g/100mL]解释，不能转换的质量比保留原文并置 null。
+
+母体条目混入衍生物、未定义立体中心、重复结构和乱码被排除，详见本资产 outputs/library_curation.json。仅用参考参数支撑教学代理，未验证原厂准确度、真实噪声或认证性能。每条 source/evidence 可追溯；来源的书籍/手册版权仍归原权利人，整套再分发许可审查 not_run。

assets/reactions/laboao_cvdltf12p50_thermo_library/LICENSE.txt

@@ -0,0 +1,38 @@
+
+Copyright (c) 2001-2009, California Institute of Technology
+All rights reserved.
+
+Copyright (c) 2009 Sandia Corporation. Under the terms of
+Contract AC04-94AL85000 with Sandia Corporation, the U.S. Government
+retains certain rights in this software.
+
+Copyright (c) 2011-2024, Cantera Developers.
+All rights reserved.
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are
+met:
+
+- Redistributions of source code must retain the above copyright
+  notice, this list of conditions and the following disclaimer.
+
+- Redistributions in binary form must reproduce the above copyright
+  notice, this list of conditions and the following disclaimer in the
+  documentation and/or other materials provided with the distribution.
+
+- Neither the name of the California Institute of Technology, Sandia
+  Corporation nor the names of other  contributors may be used to
+  endorse or promote products derived from this software without
+  specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+"AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

assets/reactions/laboao_cvdltf12p50_thermo_library/structure_index.json

@@ -0,0 +1,503 @@
+{
+  "entries": [
+    {
+      "substance_id": "gri_H2",
+      "name": "H2",
+      "composition": {
+        "H": 2
+      },
+      "phase": "gas"
+    },
+    {
+      "substance_id": "gri_H",
+      "name": "H",
+      "composition": {
+        "H": 1
+      },
+      "phase": "gas"
+    },
+    {
+      "substance_id": "gri_O",
+      "name": "O",
+      "composition": {
+        "O": 1
+      },
+      "phase": "gas"
+    },
+    {
+      "substance_id": "gri_O2",
+      "name": "O2",
+      "composition": {
+        "O": 2
+      },
+      "phase": "gas"
+    },
+    {
+      "substance_id": "gri_OH",
+      "name": "OH",
+      "composition": {
+        "O": 1,
+        "H": 1
+      },
+      "phase": "gas"
+    },
+    {
+      "substance_id": "gri_H2O",
+      "name": "H2O",
+      "composition": {
+        "H": 2,
+        "O": 1
+      },
+      "phase": "gas"
+    },
+    {
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+      "name": "HO2",
+      "composition": {
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+        "O": 2
+      },
+      "phase": "gas"
+    },
+    {
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+      "name": "H2O2",
+      "composition": {
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+        "O": 2
+      },
+      "phase": "gas"
+    },
+    {
+      "substance_id": "gri_C",
+      "name": "C",
+      "composition": {
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+      },
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+    },
+    {
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+      "name": "CH",
+      "composition": {
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+        "H": 1
+      },
+      "phase": "gas"
+    },
+    {
+      "substance_id": "gri_CH2",
+      "name": "CH2",
+      "composition": {
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+        "H": 2
+      },
+      "phase": "gas"
+    },
+    {
+      "substance_id": "gri_CH2(S)",
+      "name": "CH2(S)",
+      "composition": {
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+      "phase": "gas"
+    },
+    {
+      "substance_id": "gri_CH3",
+      "name": "CH3",
+      "composition": {
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+        "H": 3
+      },
+      "phase": "gas"
+    },
+    {
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+      },
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+    },
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+        "O": 1
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+      "phase": "gas"
+    },
+    {
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+      "name": "CH3OH",
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+        "H": 4,
+        "O": 1
+      },
+      "phase": "gas"
+    },
+    {
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+        "H": 1
+      },
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+    },
+    {
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+        "H": 2
+      },
+      "phase": "gas"
+    },
+    {
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+      "name": "C2H3",
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+        "H": 3
+      },
+      "phase": "gas"
+    },
+    {
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+      "name": "C2H4",
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+    },
+    {
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+        "O": 1
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+      "phase": "gas"
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+    {
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+      "name": "HCCOH",
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+    },
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+      "name": "NH",
+      "composition": {
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+        "H": 1
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+      "phase": "gas"
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+    {
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+      "name": "NH2",
+      "composition": {
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+        "H": 2
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+    },
+    {
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+      "name": "CN",
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+      "name": "H2CN",
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+    },
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+      "name": "HCNO",
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+    },
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+      "phase": "gas"
+    },
+    {
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+      "name": "N2",
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+      },
+      "phase": "gas"
+    },
+    {
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+    },
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+      "name": "C3H7",
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+    },
+    {
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+      "name": "C3H8",
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+    },
+    {
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+      "name": "CH2CHO",
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+        "H": 3,
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+      "phase": "gas"
+    },
+    {
+      "substance_id": "gri_CH3CHO",
+      "name": "CH3CHO",
+      "composition": {
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+        "O": 1
+      },
+      "phase": "gas"
+    },
+    {
+      "substance_id": "solid_C(gr)",
+      "name": "C(gr)",
+      "composition": {
+        "C": 1
+      },
+      "phase": "solid"
+    }
+  ],
+  "note": "Electronic states and gas/solid carbon explicitly distinguished; not inferred RDKit structures"
+}