Datasets:

MBZUAI
/

ChemLab-Assets

Code: MIT (LICENSE). Assets and data: CC BY-NC 4.0 (LICENSE-ASSETS.md).
Third-party data keep their own terms. This file lists the sources behind every data file that needs attribution.
Raw third-party documents (PDF manuals, brochures, application notes, papers, web pages, spectra files and photos) are not redistributed. The release keeps citations, selected values and derived templates.

Trademarks

Instrument, product and company names (for example Agilent, Anton Paar, BINDER, BUCHI, Eppendorf, Esco, IKA, METTLER TOLEDO, Shimadzu and Thermo Fisher Scientific) are trademarks of their owners. They appear only to identify the instrument that an asset models. The 3D models, textures and screen designs were made by the authors from published specifications and are not manufacturer CAD or artwork. This project is not affiliated with or endorsed by any manufacturer.

Files under other licences

The following files are distributed under the terms of their source instead of CC BY-NC 4.0:

CC BY-SA 4.0 (FPbase spectra, Wikipedia rows):

assets/expansion_batch03/t4_measure/thermo_ibrightfl1500/fluorophore_library.json
assets/expansion_batch04/t4_measure/bd_facsariaiii/fluorochrome_library.json
assets/expansion_batch04/t4_measure/biorad_cfxopus/fluorophore_library.json
assets/expansion_batch04/t3_analytical/nanosurf_naiostm/tunneling_library.json
assets/expansion_batch04/t3_analytical/park_nx10/nanomechanical_library.json
assets/expansion_batch04/t3_analytical/park_nx10/sample_library.json

Non-commercial terms of the source, compatible with this release's non-commercial licence:

assets/expansion_batch04/t1_thermal/ametek_oxtran/oxygen_permeation_library.json: polyVERSE data under the Georgia Tech Research Corporation non-commercial licence (polyverse_LICENSE.txt in the same folder).
assets/reactions/ika_electrasyn2_redox_library/templates.json: Elhajj & Gozem (2024) reduction potentials, CC BY-NC 4.0.
assets/reactions/cytiva_ktaoligosynt_oligo_library/templates.json: retention table from Nucleic Acids Research (2007) supplementary data, CC BY-NC 2.0 UK.
assets/expansion_batch03/t4_measure/microtrac_turbiscanlab/turbiscan_library.json, assets/expansion_batch04/t1_thermal/lakeshore_8604vsm/magnetic_library.json, assets/expansion_batch04/t1_thermal/ta_dma850/dma_library.json: records from CC BY-NC (or CC BY-NC-ND) datasets, cited per record.
assets/reactions/spectral_library/nmr.json: NMR peak lists from HMDB via PubChem; HMDB permits non-commercial use with citation (Wishart et al., Nucleic Acids Res. 2022).

Licence texts of open-source data and code used to build some libraries are in LICENSES/ (CoolProp, OPERA, chemicals, XrayDB, openpoly, teMatDb, Biopython, srsinst-rga, KiMoPack (GPL-3.0), COGNI (CC0)). Libraries that already carry their source's licence file next to the data: assets/reactions/cem_libertyblue_peptide_library/LICENSE (Peptimizer, MIT), assets/reactions/jasco_j1500_cd_library/LICENSE (PCDDB, MIT), assets/reactions/laboao_cvdltf12p50_thermo_library/LICENSE.txt (Cantera, BSD-3-Clause).

Data derived from sources that reserve their rights

Some libraries contain values, spectra or tables derived from sources whose terms reserve the rights of the publisher, for example NIST Standard Reference Data (Chemistry WebBook SRD 69, JANAF SRD 13, SRD 20, SRD 126, the NIST/EPA/NIH mass spectral library, ISODB, ThermoML), OMLC / PhotochemCAD and RRUFF spectra, the CRC Handbook of Chemistry and Physics, journal tables and manufacturer documents. They are included, with the citation of every record, so that the instrument models can be used for non-commercial research. These terms are not changed by this release. If you hold rights to any of this material and want it removed or changed, open an issue at https://github.com/mbzuai-nlp/ChemLab-Assets/issues and we will act on it.

The files concerned are listed below with their sources.

assets/expansion_batch03/t1_thermal/ika_c6000/combustion_library.json: https://webbook.nist.gov/chemistry/ (NIST Standard Reference Data (SRD 69 Chemistry WebBook): (c) U.S. Secretary of Commerce, all rights reserved under the Standard Reference Data Act (15 U.S.C. 290e); no open licence; individual cited values usable as …); http://large.stanford.edu/publications/coal/references/docs/hoc.pdf (paper by FAA (US federal) authors; numeric gross heats are facts - cite); https://tsapps.nist.gov/srmext/certificates/39j.pdf (US federal government work (17 U.S.C. 105) - public domain in the US; attribution requested)
assets/expansion_batch03/t1_thermal/ta_dsc2500/thermal_library.json: https://webbook.nist.gov/chemistry/ (NIST Standard Reference Data (SRD 69 Chemistry WebBook): (c) U.S. Secretary of Commerce, all rights reserved under the Standard Reference Data Act (15 U.S.C. 290e); no open licence; individual cited values usable as …); https://nvlpubs.nist.gov/nistpubs/SpecialPublications/NIST.SP.260-242.pdf (US federal government work (17 U.S.C. 105) - public domain in the US; attribution requested); https://doi.org/10.17863/CAM.122922 (CC BY 4.0 - attribution)
assets/expansion_batch03/t1_thermal/ta_tga5500/tga_library.json: https://github.com/ulfsri/fsri_materials_database (no LICENSE file in repo (checked main + pinned commit, materials.fsri.org has no terms); README only asks for citation -> all rights reserved by default (NIJ grant-funded, not US-gov work)); https://doi.org/10.1021/acssuschemeng.4c06407 (CC BY 4.0 article; scalar Td values); https://doi.org/10.1038/s41467-025-62449-8 (CC BY-NC-ND 4.0 article (Crossref); only 10 scalar Td5% facts); https://www.tainstruments.com/wp-content/uploads/2020-TGA-Online-Training-Part-1.pdf (manufacturer document, copyrighted; numeric facts/specs extractable with citation)
assets/expansion_batch03/t2_vacuum/tuttnauer_3870elvd/liquid_library.json: https://webbook.nist.gov/chemistry/ (NIST Standard Reference Data (SRD 69 Chemistry WebBook): (c) U.S. Secretary of Commerce, all rights reserved under the Standard Reference Data Act (15 U.S.C. 290e); no open licence; individual cited values usable as …); https://pubchem.ncbi.nlm.nih.gov/ (US federal government work (17 U.S.C. 105) - public domain in the US; attribution requested)
assets/expansion_batch03/t3_analytical/frontier_egapy/pyrolyzate_library.json: https://chemdata.nist.gov/dokuwiki/doku.php?id=chemdata:polymersearch (NIST SRD - all rights reserved; no redistribution grant); https://doi.org/10.1021/acs.est.5c18872 (CC BY 4.0 article describing the library)
assets/expansion_batch03/t3_analytical/markes_unityxr/retention_library.json: https://www.ingenieria-analitica.com/attachment/pdf/print/td20-confirming-sorbent-tube-retention-volumes-and-checking-for-analyte-breakthrough-pdf-417 (manufacturer technical note, copyrighted; table is a vendor reference compilation (Markes states it has not validated the data))
assets/expansion_batch03/t4_measure/antonpaar_autosorb6100/adsorption_library.json: https://adsorption.nist.gov/isodb/ ('(c)2016 copyright by the U.S. Department of Commerce ... All rights reserved'; GitHub mirror NIST-ISODB/isodb-library has no LICENSE; underlying figures from mostly paywalled articles); https://webbook.nist.gov/chemistry/fluid/ (NIST Standard Reference Data (SRD 69 Chemistry WebBook): (c) U.S. Secretary of Commerce, all rights reserved under the Standard Reference Data Act (15 U.S.C. 290e); no open licence; individual cited values usable as …)
assets/expansion_batch03/t4_measure/microtrac_turbiscanlab/turbiscan_library.json: https://doi.org/10.25824/redu/5GDVXU (CC BY-NC 4.0 (Dataverse API) - non-commercial); https://doi.org/10.25949/33412420.v1 (CC BY 4.0 (figshare API))
assets/expansion_batch03/t4_measure/surface_dvsresolution/dvs_isotherm_library.json: https://adsorption.nist.gov/isodb/ (ISODB '(c)2016 ... All rights reserved'; source article ACS paywalled); https://doi.org/10.1007/s10450-023-00383-1 (CC BY 4.0 article (Crossref))
assets/expansion_batch03/t4_measure/surface_dvsresolution/dvs_isotherm_reference_library.json: https://adsorption.nist.gov/isodb/ (ISODB '(c)2016 copyright U.S. Department of Commerce ... All rights reserved')
assets/expansion_batch03/t5_automation/bronkhorst_cemw/vapour_library.json: https://webbook.nist.gov/chemistry/ (NIST Standard Reference Data (SRD 69 Chemistry WebBook): (c) U.S. Secretary of Commerce, all rights reserved under the Standard Reference Data Act (15 U.S.C. 290e); no open licence; individual cited values usable as …)
assets/expansion_batch04/t1_thermal/ametek_oxtran/oxygen_permeation_library.json: assets/expansion_batch04/t1_thermal/ametek_oxtran/oxygen_permeation_library.json: contains a modified subset (unit conversion and selection, 2026-09-24) of polyVERSE master_transport_2025_08_13.csv, Copyright 2022 Georgia Tech Research Corporation, licensed under the GTRC General Public Use License (see polyverse_LICENSE.txt); not for commercial use.
assets/expansion_batch04/t1_thermal/lakeshore_8604vsm/magnetic_library.json: assets/expansion_batch04/t1_thermal/lakeshore_8604vsm/magnetic_library.json: hysteresis loops from KU Leuven RDR dataset doi:10.48804/1LDRAQ (Breynaert et al.), licensed CC BY-NC 4.0 (non-commercial); molar susceptibilities cited from the CRC Handbook of Chemistry and Physics ((c) CRC Press) and NIST SRM 772a certificate (public domain).
assets/expansion_batch04/t1_thermal/mt_rc1mxhfcal/reaction_mass_library.json: assets/expansion_batch04/t1_thermal/mt_rc1mxhfcal/reaction_mass_library.json: liquid heat capacities and enthalpies of formation selected from the NIST Chemistry WebBook, NIST SRD 69 (Linstrom & Mallard, eds.), doi:10.18434/T4D303, (c) U.S. Secretary of Commerce; densities from PubChem/HSDB (public domain); reaction enthalpies derived by Chemistry-Sim.
assets/expansion_batch04/t1_thermal/netzsch_lfa467/lfa_library.json: assets/expansion_batch04/t1_thermal/netzsch_lfa467/lfa_library.json: contains laser-flash transients from the PULsE sample datasets (A. Lunev, https://kotik-coder.github.io/; PULsE is Apache-2.0), values cited from USGS Open-File Report 88-690 (public domain), Parker et al. 1961 (doi:10.1063/1.1728417), the NIST Structural Ceramics Database (NIST SRD 30) and NETZSCH AN048.
assets/expansion_batch04/t1_thermal/ta_dma850/dma_library.json: assets/expansion_batch04/t1_thermal/ta_dma850/dma_library.json: contains source data from doi:10.1038/s41467-025-68263-6 (CC BY-NC-ND 4.0), doi:10.1038/s41467-023-41084-1 (CC BY 4.0), DaRUS doi:10.18419/DARUS-4318 (CC BY 4.0), Mendeley doi:10.17632/k6pggf8zxw.1 (CC BY 4.0) and TA Instruments example data; scalar values cited from the listed papers and patent US8137807B2.
assets/expansion_batch04/t1_thermal/ta_tma450/tma_library.json: assets/expansion_batch04/t1_thermal/ta_tma450/tma_library.json: contains TA Instruments example data ('TMA - Teflon Disk', software.tainstruments.com), NIST SRM 736 certificate values, NBS Circular 486 and NIST cryogenic data (public domain), values cited from the NIST Structural Ceramics Database (NIST SRD 30) and Adak et al. 2011 (arXiv:1104.3554).
assets/expansion_batch04/t2_vacuum/binder_kbf115/sorption_templates.json: assets/expansion_batch04/t2_vacuum/binder_kbf115/sorption_templates.json: deliquescence humidities from Greenspan, J. Res. NBS 81A, 89 (1977) (public domain); water activities from the NIST/TRC ThermoML Archive (data distributed with permission of the journal publishers; original DOIs retained); isotherms from the NIST/ARPA-E ISODB ((c) U.S. Dept. of Commerce).
assets/expansion_batch04/t2_vacuum/esco_ac24s8/liquid_library.json: assets/expansion_batch04/t2_vacuum/esco_ac24s8/liquid_library.json: vapour-pressure, vaporization-enthalpy and heat-capacity data from the NIST Chemistry WebBook, NIST SRD 69 (Linstrom & Mallard, eds.), doi:10.18434/T4D303, (c) U.S. Secretary of Commerce; molar masses from PubChem (public domain).
assets/expansion_batch04/t3_analytical/bruker_x4poseidon/xray_attenuation_library.json: https://physics.nist.gov/PhysRefData/XrayMassCoef/ (NIST Standard Reference Data: 'Copyright protection on this compilation of data has been secured by the Secretary of the U.S. Department of Commerce ... 15 U.S.C. 290(e) ... All rights reserved'; no redistribution grant …); https://pubchem.ncbi.nlm.nih.gov (NCBI/NLM public domain (depositor terms may apply))
assets/expansion_batch04/t3_analytical/gas_flavourspec25gc/ims_library.json: assets/expansion_batch04/t3_analytical/gas_flavourspec25gc/ims_library.json — If shipped: assets/expansion_batch04/t3_analytical/gas_flavourspec25gc/ims_library.json: GC-IMS retention indices and drift-time ratios cited from Ma et al., J. AOAC Int. 106, 445 (2023), doi:10.1093/jaoacint/qsac108; © the authors/AOAC International (Oxford University Press); used as factual data with citation.
assets/expansion_batch04/t3_analytical/jasco_cpl300/output_templates/library.json: https://omlc.org/spectra/PhotochemCAD/ (OMLC: 'Copyright 2018 Scott Prahl & Steve Jacques', no licence; underlying PhotochemCAD data copyrighted, no licence); https://doi.org/10.5281/zenodo.10258367 (CC BY 4.0)
assets/expansion_batch04/t3_analytical/jasco_fvs6000/output_templates/library.json: https://webbook.nist.gov/cgi/cbook.cgi?JCAMP=C67561&Index=2&Type=IR (NIST Standard Reference Data: 'Copyright protection on this compilation of data has been secured by the Secretary of the U.S. Department of Commerce ... 15 U.S.C. 290(e) ... All rights reserved'; no redistribution grant …); https://doi.org/10.18710/FBHIJK (CC0 1.0)
assets/expansion_batch04/t3_analytical/kratos_axissupra/xps_library.json: https://srdata.nist.gov/xps/ (NIST Standard Reference Data: 'Copyright protection on this compilation of data has been secured by the Secretary of the U.S. Department of Commerce ... 15 U.S.C. 290(e) ... All rights reserved'; no redistribution grant …); powell2012 (journal articles; scalar reference values = facts); https://vuo.elettra.eu/services/elements/ (published tables; cross sections at 1486.6 eV = scalar facts); https://pypi.org/project/xraydb/ (XrayDB (xraypy/XrayDB): database files placed in the public domain under CC0 1.0 'to the extent possible'; python code MIT (Newville) — verified from XrayDB docs 'Copyright, Licensing, and Re-distribution'); nifs_data_23 (institute report; fit parameters = facts); https://www.crystallography.net/cod/ (Crystallography Open Database: public domain / CC0 (COD data are dedicated to the public domain))
assets/expansion_batch04/t3_analytical/stanford_rga100/output_templates/library.json: https://webbook.nist.gov/chemistry/ (NIST Standard Reference Data: 'Copyright protection on this compilation of data has been secured by the Secretary of the U.S. Department of Commerce ... 15 U.S.C. 290(e) ... All rights reserved'; no redistribution grant …); https://pubchem.ncbi.nlm.nih.gov (NCBI/NLM public domain); https://raw.githubusercontent.com/thinkSRS/srsinst.rga/47cc514dd7b9bc3b6253b5f945736667c5f96ce8/srsinst/rga/gaslib.dat (MIT (licence copy is in raw/srs_driver_LICENSE, which is excluded)); https://physics.nist.gov/cuu/Constants/ (freely usable constants)
assets/expansion_batch04/t4_measure/aqualab_4te/output_templates.json: assets/expansion_batch04/t4_measure/aqualab_4te/output_templates.json: (for a facts-only subset) Water-activity data distributed through the J. Chem. Eng. Data, J. Chem. Thermodyn. and Fluid Phase Equilib. ThermoML Archives (NIST TRC), https://trc.nist.gov/ThermoML/; original article DOI cited per point.
assets/expansion_batch04/t4_measure/bmg_clariostarplus/spectral_library.json: https://omlc.org/spectra/PhotochemCAD/ (OMLC pages: 'Copyright 2018 Scott Prahl & Steve Jacques', no licence; PhotochemCAD data © original authors, no redistribution grant (all rights reserved by default))
assets/expansion_batch04/t4_measure/cytiva_biacoret200/solution_library.json: https://chemistry.mdma.ch/hiveboard/rhodium/pdf/chemical-data/prop_aq.pdf (unofficial mirror used by fetch_sources.py) (CRC Press / Taylor & Francis, © all rights reserved; obtained from an unauthorised mirror; no licence); https://srd.nist.gov/jpcrdreprint/1.556029.pdf (JPCRD/NIST SRD © — 7 tabulated values of a published formula = facts); https://cdn.cytivalifesciences.com (manufacturer documents © Cytiva; specs/recipes = facts)
assets/expansion_batch04/t4_measure/knauer_k7400s/osmotic_library.json: https://srd.nist.gov/jpcrdreprint/1.3253108.pdf (official); accessed via https://www.scribd.com/document/755542048/... mirror (JPCRD = NIST Standard Reference Data (NBS authors), © U.S. Secretary of Commerce / AIP, all rights reserved; Scribd copy is an unofficial mirror)
assets/expansion_batch04/t4_measure/malvern_microcalpeaq/buffer_library.json: https://doi.org/10.1063/1.1416902 (NIST reprint https://srd.nist.gov/jpcrdreprint/1.1416902.pdf) (JPCRD = NIST Standard Reference Data (NIST authors), SRDA copyright, all rights reserved (15 U.S.C. 290e); no redistribution grant); iupac_water (fact)
assets/reactions/applied_sx20_kinetics_library/templates.json: assets/reactions/applied_sx20_kinetics_library/templates.json — (for a partial/regenerated subset) PhotochemCAD 2.1a spectral data: H. Du et al., Photochem. Photobiol. 68, 141 (1998); J.M. Dixon et al., Photochem. Photobiol. 81, 212 (2005); as reworked by S. Prahl, Oregon Medical Laser Center, https://omlc.org/spectra/PhotochemCAD/.
assets/reactions/aqualab_4te_water_activity_library/templates.json: assets/reactions/aqualab_4te_water_activity_library/templates.json — (for a facts-only subset) Water-activity data distributed through the J. Chem. Eng. Data, J. Chem. Thermodyn. and Fluid Phase Equilib. ThermoML Archives (NIST TRC), https://trc.nist.gov/ThermoML/; original article DOI cited per point.
assets/reactions/biotage_selekt_uv_library/templates.json: assets/reactions/biotage_selekt_uv_library/templates.json — (for a partial/regenerated subset) PhotochemCAD 2.1a spectral data: H. Du et al., Photochem. Photobiol. 68, 141 (1998); J.M. Dixon et al., Photochem. Photobiol. 81, 212 (2005); as reworked by S. Prahl, OMLC, https://omlc.org/spectra/PhotochemCAD/.
assets/reactions/buchi_minispray_drying_library/templates.json: assets/reactions/buchi_minispray_drying_library/templates.json: glass-transition, melting and glass-forming classification data transcribed from Table 1 of Eur. J. Pharm. Sci. 2013, doi:10.1016/j.ejps.2013.03.016, (c) Elsevier; used as factual data with citation.
assets/reactions/buchi_speedextractore_extraction_library/templates.json: assets/reactions/buchi_speedextractore_extraction_library/templates.json: relative recovery values transcribed from Dionex Application Note 317 (Thermo Fisher Scientific, 2011), Table 1, (c) Thermo Fisher Scientific; used as factual data with citation.
assets/reactions/cytiva_ktaoligosynt_oligo_library/templates.json: assets/reactions/cytiva_ktaoligosynt_oligo_library/templates.json — (for the shippable subset) Extinction coefficients cited from Anal. Biochem. (2014), doi:10.1016/j.ab.2014.08.001, Table 1, (c) Elsevier, used as factual data; retention data (if carved out) from Nucleic Acids Res. (2007), doi:10.1093/nar/gkm338, Table A.1, licensed CC BY-NC 2.0 UK.
assets/reactions/hepatochem_photoredoxbox_absorption_library/templates.json: https://www.photochemcad.com/download (Copyrighted program + database, no open licence → all rights reserved by default); https://doi.org/10.1111/php.12860 (Wiley article — cited only)
assets/reactions/ika_electrasyn2_redox_library/templates.json: https://doi.org/10.1021/acs.jctc.4c00602.s002 (CC BY-NC 4.0 — non-commercial only; incompatible with an OSI open-source licence)
assets/reactions/ika_t25_dispersion_library/templates.json: https://webbook.nist.gov/chemistry/ (NIST Chemistry WebBook = NIST Standard Reference Database 69: 'Copyright ... secured by the Secretary of the U.S. Department of Commerce ... pursuant to 15 U.S.C. 290(e) ... All rights reserved'; no open licence. …)
assets/reactions/jasco_nrs5500_raman_library/templates.json: https://www.rruff.net/zipped_data_files/raman/excellent_unoriented.zip (Copyright notice, no licence found → all rights reserved by default (free to download, not licensed for redistribution))
assets/reactions/malvern_leneo_fusion_library/templates.json: https://janaf.nist.gov/ (NIST Standard Reference Data (SRD 13): copyright U.S. Secretary of Commerce under 15 U.S.C. 290e, all rights reserved; table reproduction needs NIST permission); https://www.malvernpanalytical.com/en/learn/knowledge-center/application-notes/ (© Malvern Panalytical; compositions and protocol numbers = facts)
assets/reactions/quorum_q150tes_coating_library/templates.json: assets/reactions/quorum_q150tes_coating_library/templates.json (if a reduced version ships): densities and Z-ratios cited from INFICON IC6 Operating Manual 074-505-P1K, Appendix A Table A-1 ((c)2018 INFICON, all rights reserved); used as factual data with citation; SI conversion by Chemistry-Sim.
assets/reactions/sft_sft110_solubility_library/templates.json: assets/reactions/sft_sft110_solubility_library/templates.json (if shipped): scCO2 solubility data selected from the curated workbook of Makarov et al., J. Chem. Inf. Model. (2025), https://doi.org/10.1021/acs.jcim.5c00432, https://github.com/MDMISC/Solubility_scCO2 (commit 1c595c54); original measurement references retained per entry.
assets/reactions/sonics_vcx750_sonication_library/templates.json: assets/reactions/sonics_vcx750_sonication_library/templates.json (stripped version): liquid heat capacities cited from NIST Chemistry WebBook, NIST Standard Reference Database 69 (P.J. Linstrom & W.G. Mallard, eds.), https://doi.org/10.18434/T4D303, (c) U.S. Secretary of Commerce on behalf of the USA, all rights reserved; primary references retained per entry; mass-specific conversion by Chemistry-Sim.
assets/reactions/spectral_library/ir_spectra.json: https://webbook.nist.gov/chemistry/ (NIST Chemistry WebBook, NIST SRD 69: (c) U.S. Secretary of Commerce, all rights reserved under the Standard Reference Data Act (15 U.S.C. 290e); no redistribution grant. Individual values usable as cited facts; …)
assets/reactions/spectral_library/ms_ei.json: https://webbook.nist.gov/chemistry/ (NIST Chemistry WebBook, NIST SRD 69: (c) U.S. Secretary of Commerce, all rights reserved under the Standard Reference Data Act (15 U.S.C. 290e); no redistribution grant. Individual values usable as cited facts; …)
assets/reactions/spectral_library/nmr.json: https://hmdb.ca (Non-commercial only; commercial redistribution needs HMDB authors' permission. Some HMDB experimental spectra originate from third-party collections (e.g. JEOL 90 MHz CDCl3 lists).); https://nmrshiftdb.nmr.uni-koeln.de (Open content licence; only URLs are stored.)
assets/reactions/spectral_library/uv_vis.json: https://webbook.nist.gov/chemistry/ (NIST Chemistry WebBook, NIST SRD 69: (c) U.S. Secretary of Commerce, all rights reserved under the Standard Reference Data Act (15 U.S.C. 290e); no redistribution grant. Individual values usable as cited facts; …); https://pubchem.ncbi.nlm.nih.gov (PubChem (NCBI/NLM): US public domain per NLM web policies; depositor records keep source terms.)
assets/reactions/thalesnano_hcube_hydrogenation_library/compatibility_records.json: assets/reactions/thalesnano_hcube_hydrogenation_library/compatibility_records.json (if shipped): material compatibility ratings transcribed from ThalesNano 'H-Cube Advance/Pro Solvent Resistance' chart (2025), https://thalesnano.com/wp-content/uploads/2025/11/H-Cube-Advance-and-Pro-solvent-resistance.pdf, (c) ThalesNano.
assets/reactions/thinky_are310s_mixing_library/templates.json: assets/reactions/thinky_are310s_mixing_library/templates.json (stripped version): liquid heat capacities cited from NIST Chemistry WebBook, NIST Standard Reference Database 69 (P.J. Linstrom & W.G. Mallard, eds.), https://doi.org/10.18434/T4D303, (c) U.S. Secretary of Commerce on behalf of the USA, all rights reserved; primary references retained per entry; mass-specific conversion by Chemistry-Sim.
assets/reactions/ultrafast_helios_ta_library/templates.json: assets/reactions/ultrafast_helios_ta_library/templates.json (if any part ships): absorption spectra from PhotochemCAD 2.1a (H. Du et al., Photochem. Photobiol. 68 (1998) 141; J.M. Dixon et al., Photochem. Photobiol. 81 (2005) 212) via OMLC (S. Prahl, https://omlc.org/spectra/PhotochemCAD/); TA matrix from KiMoPack (Müller et al., J. Phys. Chem. A 2022, https://doi.org/10.1021/acs.jpca.2c00907; data GPL-3.0).

Attribution for other data files

assets/GC7890B/component_semantics.json: component semantics written by Chemistry-Sim with reference to Agilent 7890B GC documentation (G3430-96055, G3430-96052, 5991-1436EN); Agilent and 7890B are trademarks of Agilent Technologies.
assets/GC7890B/physics_annotations.json: overall dimensions and mass cited from Agilent 7890B GC System Data Sheet 5991-1436EN (© Agilent Technologies); all other values are Chemistry-Sim estimates.
assets/expansion_batch03/t2_vacuum/tuttnauer_3870elvd/instrument_model.json: specifications cited from Tuttnauer product page and 3870ELV manuals; (c) Tuttnauer; used as factual data with citation.
assets/expansion_batch03/t2_vacuum/tuttnauer_3870elvd/load_material_library.json: material temperature limits cited from Thermo Scientific Nalgene autoclaving guide and Tuttnauer manuals; (c) respective owners; factual data with citation.
assets/expansion_batch03/t2_vacuum/tuttnauer_3870elvd/organism_library.json: D121/z values cited from Wells-Bennik et al. (2019, PMID 30504002) and standard thermal-destruction references.
assets/expansion_batch03/t2_vacuum/tuttnauer_3870elvd/steam_tables.json: saturation equation from IAPWS R7-97(2012) (IAPWS-IF97).
assets/expansion_batch03/t3_analytical/jena_contraa800/output_templates/library.json: atomic line wavelengths from NIST Atomic Spectra Database (NIST SRD 78, Kramida et al.), (c) U.S. Secretary of Commerce, cited as facts; measured concentrations transcribed from Analytik Jena application notes AAS_0017 and AAS_0030, (c) Analytik Jena; factual data with citation.
assets/expansion_batch03/t3_analytical/shimadzu_tocl/output_templates/library.json: USGS NWIS data via the Water Quality Portal (public domain); TOC results cited from Shimadzu application notes and Altus Science / Veolia Sievers certificates of analysis, (c) respective owners; factual data with citation.
assets/expansion_batch03/t3_analytical/shimadzu_tocl/output_templates/records/crm_*.json: certified values cited from Altus Science and Veolia Sievers certificates of analysis, (c) respective owners.
assets/expansion_batch03/t3_analytical/shimadzu_tocl/output_templates/records/shimadzu_*.json: TOC results cited from Shimadzu application notes (SCA-130-509, TOC-09, O41, PFOS, phenol, ethylene glycol, dichloroisocyanurate), (c) Shimadzu Corp.; factual data with citation.
assets/expansion_batch03/t3_analytical/shimadzu_tocl/output_templates/records/sievers_*.json: values cited from Veolia Sievers certificates of analysis (2023-74405, 2025 99006).
assets/expansion_batch03/t3_analytical/shimadzu_tocl/output_templates/records/usgs_nwisma_*.json: U.S. Geological Survey NWIS water-quality data (public domain), retrieved via the Water Quality Portal (waterqualitydata.us).
assets/expansion_batch03/t3_analytical/teledyne_analyteexcite/reference_library.json: preferred values for NIST SRM 610/612 from GeoReM (georem.earth, Max Planck Institute for Chemistry) after Jochum et al., Geostand. Geoanal. Res. 35 (2011) 397-429, doi:10.1111/j.1751-908X.2011.00120.x.
assets/expansion_batch03/t3_analytical/teledyne_atomxxyz/application_library.json: method-performance values cited from Teledyne Tekmar application note on EPA 524.2 with Atomx XYZ (A. Nutter, 2022), (c) Teledyne Tekmar; factual data with citation.
assets/expansion_batch03/t3_analytical/teledyne_atomxxyz/henry_library.json: Henry's law constants from R. Sander, Atmos. Chem. Phys. 23, 10901-12440 (2023), doi:10.5194/acp-23-10901-2023 (CC BY 4.0); selection and unit handling by Chemistry-Sim.
assets/expansion_batch03/t3_analytical/thermo_dionexintegrion/ion_library.json: diffusion coefficients from USGS PHREEQC database (Parkhurst & Appelo), public domain.
assets/expansion_batch03/t4_measure/antonpaar_abbematadvanced/output_templates.json: refractive-index values from PubChem (NCBI/NLM) Hazardous Substances Data Bank records, https://pubchem.ncbi.nlm.nih.gov (U.S. public domain; acknowledgement to the U.S. National Library of Medicine); original handbook citations retained per record.
assets/expansion_batch03/t4_measure/antonpaar_dma5002/output_templates.json: density values from PubChem (NCBI/NLM) HSDB records (U.S. public domain) and ILO-WHO International Chemical Safety Cards (c) ILO/WHO, reproduced as short factual excerpts with source indicated; https://pubchem.ncbi.nlm.nih.gov, https://chemicalsafety.ilo.org.
assets/expansion_batch03/t4_measure/antonpaar_litesizerdia/image_library.json: particle data from Pereira-Diaz et al. (2022), Univ. Strathclyde, doi:10.15129/3005493b-a125-4a5d-8599-525ce952facf (CC BY 4.0) and GRAIN V1.0 by L. Li & M. Iskander, Mendeley Data, doi:10.17632/b935grbkxm.1 (CC BY 4.0); converted/resampled by Chemistry-Sim.
assets/expansion_batch03/t4_measure/antonpaar_litesizerdia/particle_images/: images from GRAIN V1.0, L. Li & M. Iskander, Mendeley Data, doi:10.17632/b935grbkxm.1, CC BY 4.0.
assets/expansion_batch03/t4_measure/antonpaar_litesizerdia/solvent_reference.json: water properties from NIST Chemistry WebBook fluid data (IAPWS-95).
assets/expansion_batch03/t4_measure/antonpaar_litesizerdls/dls_library.json: LNP DLS statistics from Xue et al., Nat. Commun. 2024, doi:10.1038/s41467-024-45422-9 (CC BY 4.0); raw DLS correlation data from O. Burastero & M. Garcia-Alai, Zenodo, doi:10.5281/zenodo.7856850 (CC BY 4.0); units converted by Chemistry-Sim.
assets/expansion_batch03/t4_measure/antonpaar_litesizerdls/solvent_reference.json: water properties from NIST Chemistry WebBook fluid data (IAPWS-95).
assets/expansion_batch03/t4_measure/antonpaar_poremaster60/porosimetry_library.json: MICP data from Alaska Division of Geological & Geophysical Surveys RDF 2025-10 (Qureshi & PetroTech Associates, doi:10.14509/31522; units converted psia->Pa, ml/g->m3/kg by Chemistry-Sim), Meng et al. limestone dataset, Zenodo doi:10.5281/zenodo.17196680 (CC BY 4.0), and Dryad doi:10.5061/dryad.8t8v6 (CC0).
assets/expansion_batch03/t4_measure/antonpaar_poremaster60/psd_reference_library.json: data from RepOD dataset doi:10.18150/DKKERN, CC BY 4.0.
assets/expansion_batch03/t4_measure/antonpaar_psa1190/particle_library.json: particle-size data from Montes et al., Dryad doi:10.5061/dryad.dp8dr44 (CC0), Livsey et al., Zenodo doi:10.5281/zenodo.6788303 (CC BY 4.0), Pereira-Diaz et al., Univ. Strathclyde doi:10.15129/3005493b-a125-4a5d-8599-525ce952facf (CC BY 4.0); two d-values cited from Anton Paar application report E27IA019EN-B.
assets/expansion_batch03/t4_measure/antonpaar_psa1190/solvent_reference.json: water properties from NIST Chemistry WebBook fluid data (IAPWS-95).
assets/expansion_batch03/t4_measure/antonpaar_surpass3/zeta_library.json: zeta potentials from NovaMechanics, Zenodo doi:10.5281/zenodo.14864383 (CC BY 4.0); verification value cited from Anton Paar SurPASS 3 manual.
assets/expansion_batch03/t4_measure/antonpaar_ultrapyc5000/density_library.json: element densities cited from NIST X-Ray Mass Attenuation Coefficients (NIST SRD 126, Hubbell & Seltzer) Table 1; two powder densities from J. Mater. Res. Technol. (2026), doi:10.1016/j.jmrt.2026.06.063.
assets/expansion_batch03/t4_measure/biolin_mediuml/langmuir_library.json: Langmuir isotherms from Zaborowska et al., Univ. Warsaw RDR doi:10.58132/Y7RE4S (CC BY 4.0) and Jemmett et al., Univ. Birmingham eData doi:10.25500/edata.bham.00000718 (CC BY 4.0); units converted by Chemistry-Sim.
assets/expansion_batch03/t4_measure/biolin_sigma700/surface_library.json: surface-tension coefficients from Jasper, J. Phys. Chem. Ref. Data 1, 841 (1972) as compiled in the 'chemicals' package (MIT, (c) Caleb Bell); curves from Chai et al., Mendeley Data doi:10.17632/m4cc5y33vw.1 and F. Amankeldi, doi:10.17632/p84zb3wfxp.1 (both CC BY 4.0).
assets/expansion_batch03/t4_measure/biolin_thetaflex/contact_library.json: contact angles from Bhattarai & Rauniyar, Mendeley Data doi:10.17632/t768bkhfz7.1 (CC BY 4.0) and DaRUS doi:10.18419/DARUS-5038 (CC BY 4.0).
assets/expansion_batch03/t4_measure/biolin_thetaflex/output_templates.json: contact angles from Bhattarai & Rauniyar, Mendeley Data doi:10.17632/t768bkhfz7.1 (CC BY 4.0) and DaRUS doi:10.18419/DARUS-5038 (CC BY 4.0).
assets/expansion_batch03/t4_measure/biorad_miniprotean/electrophoresis_model.json: migration model fitted by Chemistry-Sim to band positions read from Bio-Rad Mini-PROTEAN TGX / Precision Plus migration charts, (c) Bio-Rad Laboratories.
assets/expansion_batch03/t4_measure/biorad_miniprotean/gel_buffer_library.json: gel and buffer specifications cited from Bio-Rad Mini-PROTEAN precast gel (bulletin 1658100) and Tetra cell manuals, (c) Bio-Rad Laboratories; factual data with citation.
assets/expansion_batch03/t4_measure/biorad_miniprotean/protein_library.json: protein data derived from UniProtKB (The UniProt Consortium, CC BY 4.0); marker nominal masses cited from Bio-Rad Precision Plus Protein standards documentation.
assets/expansion_batch03/t4_measure/freeman_ft4powder/powder_flow_library.json: FT4 results from Pharmaceutics 18 (2026) 558, doi:10.3390/pharmaceutics18050558 (CC BY 4.0).
assets/expansion_batch03/t4_measure/freeman_ft4powder/powder_flow_reference_library.json: data from Pereira-Diaz et al., Univ. Strathclyde doi:10.15129/3005493b-a125-4a5d-8599-525ce952facf (CC BY 4.0) and Sci. Rep. 10 (2020) doi:10.1038/s41598-020-77974-3 (CC BY 4.0).
assets/expansion_batch03/t4_measure/hach_tl2300epa/output_templates.json: data providers Meadowlands Research & Restoration Institute and Delaware River Basin Commission (STORET/WQX), U.S. public data; StablCal nominal levels cited from the Hach TL2300 user manual, © Hach, used as factual data.
assets/expansion_batch03/t4_measure/micromeritics_autochemiii/chem_template_library.json: TPR data from C. Parlett, Univ. Manchester doi:10.48420/23223803.v1 (CC BY 4.0); NH3-TPD data from Jankowska et al., RODBUK doi:10.57903/UJ/IY06G6 (CC0); summaries from Garidzirai et al., Catalysts 11 (2021) 490 (CC BY 4.0).
assets/expansion_batch03/t4_measure/micromeritics_autochemiii/raw_tpr_reference_library.json: raw TPR tables from Jankowska et al., RODBUK doi:10.57903/UJ/IY06G6 (CC0 1.0).
assets/expansion_batch03/t4_measure/mt_mp70/output_templates.json: melting points cited from PubChem (NCBI/NLM; contributing sources HSDB, ILO ICSC, HMDB, U.S. DOE PAC/TEEL, EU CLP, Haz-Map) and the NIST Chemistry WebBook (NIST SRD 69, https://doi.org/10.18434/T4D303, © U.S. Secretary of Commerce); original literature citations retained per record; used as factual data with citation.
assets/expansion_batch03/t4_measure/porometer_poroluxrevo/porometry_library.json: porometry data from Lammertink & Bazyar, 4TU.ResearchData doi:10.4121/13953545.v1 (CC0) and digitized from ACS Omega 2025, doi:10.1021/acsomega.5c05746 (CC BY 4.0); PU values cited from PMC12227223.
assets/expansion_batch03/t4_measure/thermo_ibrightfl1500/fluorophore_library.json: spectra derived from FPbase (T. Lambert, Nat. Methods 16, 277 (2019), fpbase.org), CC BY-SA 4.0 - this file is distributed under CC BY-SA 4.0 (ShareAlike), resampled/normalized by Chemistry-Sim.
assets/expansion_batch03/t5_automation/bronkhorst_cemw/gas_library.json: Shomate heat-capacity coefficients cited from NIST Chemistry WebBook, NIST SRD 69 (doi:10.18434/T4D303) (after Chase, NIST-JANAF 1998).
assets/expansion_batch03/t5_automation/bronkhorst_cemw/instrument_model.json: specifications cited from Bronkhorst CEM-W manual/brochure; (c) Bronkhorst High-Tech; factual data with citation.
assets/expansion_batch04/t1_thermal/antonpaar_hit300/indentation_library.json: contains data from Lee, Marimuthu & Lee (2018), Mendeley Data, doi:10.17632/m46hwp78h4.1 (CC BY 4.0); MPEA nano-indentation database, doi:10.6084/m9.figshare.25244884 (CC BY 4.0); doi:10.3390/ma18071462 (CC BY 4.0); doi:10.5281/zenodo.15030675 / doi:10.1021/acs.macromol.4c03081 (CC BY 4.0) - values converted to SI units by Chemistry-Sim.
assets/expansion_batch04/t1_thermal/antonpaar_mcr503/rheology_library.json: viscosity values from PubChem (NCBI/NLM) Hazardous Substances Data Bank records (public domain; original references such as the CRC Handbook retained per entry) and one ILO-WHO ICSC record (c) ILO; used as factual data with citation.
assets/expansion_batch04/t1_thermal/antonpaar_rst300/scratch_library.json: contains data from Lee, Marimuthu & Lee (2018), Mendeley Data, doi:10.17632/m46hwp78h4.1 (CC BY 4.0); doi:10.3390/coatings14020159 and doi:10.3390/coatings16030279 (CC BY 4.0); JRC BCR-692 certificate values (European Commission, reuse with acknowledgement) - converted to SI units by Chemistry-Sim.
assets/expansion_batch04/t1_thermal/antonpaar_trb/tribology_library.json: contains data from Grabovic (2024), Mendeley Data, doi:10.17632/27c6d6xthp.2 (CC BY 4.0) and doi:10.1021/acsomega.5c05944 SI (CC BY 4.0), plus friction/wear values cited from the NIST Structural Ceramics Database (NIST SRD 30, (c) U.S. Secretary of Commerce) - curves decimated and converted to SI by Chemistry-Sim.
assets/expansion_batch04/t1_thermal/hot_tps2500/thermal_transport_library.json: values cited from USGS Open-File Report 88-690 (public domain), Parker et al., J. Appl. Phys. 32, 1679 (1961), doi:10.1063/1.1728417, the NIST Structural Ceramics Database (NIST SRD 30, (c) U.S. Secretary of Commerce) and the Hot Disk TPS 2500 S brochure; (c) respective owners; used as factual data with citation.
assets/expansion_batch04/t1_thermal/lakeshore_measurereadym91/hall_library.json: contains digitized curves from the Starrydata2 database (NIMS; Katsura et al., Sci. Technol. Adv. Mater.: Methods 2025, doi:10.1080/27660400.2025.2506976; snapshot 2026-09-21), free for commercial and non-commercial use; original papers cited per record by DOI; units converted to SI by Chemistry-Sim.
assets/expansion_batch04/t1_thermal/linseis_lsr3/thermoelectric_library.json: contains data from teMatDb272 (B. Ryu et al., 2025), doi:10.5281/zenodo.15518036, arXiv:2505.19150, (c) 2025 Byungki Ryu, licensed CC BY 4.0; original papers cited per record; converted to SI units by Chemistry-Sim.
assets/expansion_batch04/t1_thermal/netzsch_mmc315/arc_decomposition_library.json: decomposition kinetics cited from Nouryon initiator/crosslinking-peroxide brochures, NETZSCH MMC 274/315 documentation, Arkema and American Chemistry Council references, and NIST Chemistry WebBook (SRD 69) toluene data; (c) respective owners; used as factual data with citation.
assets/expansion_batch04/t1_thermal/novocontrol_alphat/dielectric_library.json: static permittivities from the 'chemicals' library (Caleb Bell, MIT License, https://github.com/CalebBell/chemicals), originally compiled from the CRC Handbook of Chemistry and Physics, 95th ed. (Haynes, Bruno & Lide, CRC Press, 2014); used as factual data with citation.
assets/expansion_batch04/t1_thermal/shimadzu_ags10knxd/mechanical_library.json: contains data from the EPFL structural-steel tensile dataset, doi:10.5281/zenodo.6965147 (CC BY 4.0), and the OpenPoly benchmark (WangGroupFDU; doi:10.1007/s10118-025-3402-y; data CC BY 4.0, code MIT) - stresses converted to Pa by Chemistry-Sim.
assets/expansion_batch04/t1_thermal/signatone_quadpro2/sheet_resistance_library.json: contains digitized resistivity curves from the Starrydata2 database (NIMS; doi:10.1080/27660400.2025.2506976; snapshot 2026-09-21), free for commercial and non-commercial use; original papers cited per record by DOI; converted to SI by Chemistry-Sim.
assets/expansion_batch04/t1_thermal/ta_tamiv/microcalorimetry_library.json: dissolution enthalpies and log K from minteq.v4.dat distributed with USGS PHREEQC (U.S. Geological Survey, public domain).
assets/expansion_batch04/t1_thermal/zwick_hit5p/impact_library.json: Charpy impact values cited from the BASF Ultradur(R) product range chart (2025) and B4520 data sheet (2026), (c) BASF SE; typical values used as factual data with citation.
assets/expansion_batch04/t1_thermal/zwick_mflow/melt_flow_library.json: melt volume-flow rates and properties cited from the BASF Ultradur(R) product range chart (2025) and B4520 data sheet (2026), (c) BASF SE; typical values used as factual data with citation.
assets/expansion_batch04/t2_vacuum/binder_kbf115/instrument_model.json: specifications cited from BINDER KBF 115 data sheet and KBF/KBF-S operating manuals, (c) BINDER GmbH; engineering parameters by Chemistry-Sim.
assets/expansion_batch04/t2_vacuum/eppendorf_cryocubef570n/instrument_model.json: specifications cited from Eppendorf CryoCube F570 brochure, operating manual and product page, (c) Eppendorf SE; engineering parameters by Chemistry-Sim.
assets/expansion_batch04/t2_vacuum/esco_ac24s8/instrument_model.json: specifications cited from Esco Airstream Plus AC2 brochure, product page and AC2 G3 manual, (c) Esco Lifesciences; engineering parameters by Chemistry-Sim.
assets/expansion_batch04/t2_vacuum/inert_puresolvmd/instrument_model.json: specifications cited from Inert PureSolv MD product page and data sheet ((c) Inert Corporation) and procedures cited from University College Dublin and Texas A&M solvent-system SOPs; engineering parameters by Chemistry-Sim.
assets/expansion_batch04/t2_vacuum/inert_puresolvmd/solvent_templates.json: Antoine parameters selected from the NIST Chemistry WebBook (NIST SRD 69, (c) U.S. Secretary of Commerce; original literature references retained) and densities/viscosities from PubChem/HSDB (public domain); used as factual data with citation.
assets/expansion_batch04/t2_vacuum/inficon_ul1000fab/gas_conversion_library.json: molar masses from PubChem (public domain) and NIST Chemistry WebBook; conversion factors computed by Chemistry-Sim.
assets/expansion_batch04/t2_vacuum/inficon_ul1000fab/instrument_model.json: specifications cited from INFICON UL1000 Fab brochure and operation manual, (c) INFICON; engineering parameters by Chemistry-Sim.
assets/expansion_batch04/t2_vacuum/inficon_ul1000fab/outgassing_library.json: outgassing rates cited from P. Chiggiato, arXiv:1404.0960 and V. Baglin, arXiv:2601.11361 (CERN Accelerator School proceedings, CC BY 4.0); converted to SI by Chemistry-Sim.
assets/expansion_batch04/t2_vacuum/peak_precisionhydrogen/instrument_model.json: specifications cited from Peak Scientific Precision Hydrogen data sheets, installation guide and user manual, (c) Peak Scientific Instruments; engineering parameters by Chemistry-Sim.
assets/expansion_batch04/t2_vacuum/vaisala_dmt152/gas_library.json: molar masses from PubChem (public domain) and NIST Chemistry WebBook; gas-compatibility statements quoted from the Vaisala DMT152 data sheet and user guide, (c) Vaisala Oyj.
assets/expansion_batch04/t2_vacuum/vaisala_dmt152/humidity_formulation.json: coefficients from B. Hardy, ITS-90 Formulations for Vapor Pressure, Frostpoint Temperature, Dewpoint Temperature and Enhancement Factors (-100 to +100 C), Proc. 3rd Int. Symp. on Humidity & Moisture, 1998; saturation table computed by Chemistry-Sim.
assets/expansion_batch04/t2_vacuum/vaisala_dmt152/instrument_model.json: specifications cited from the Vaisala DRYCAP DMT152 data sheet and user guide M210865EN, (c) Vaisala Oyj; engineering parameters by Chemistry-Sim.
assets/expansion_batch04/t2_vacuum/vaisala_dmt152/tubing_library.json: water-vapour transmission rates cited from CMC Klebetechnik 'Water vapor permeability of various plastic films' and the Vaisala DMT152 user guide; (c) respective owners; sorption parameters are Chemistry-Sim engineering assumptions.
assets/expansion_batch04/t3_analytical/agilent_1290infinity/sec_library.json: nominal peak molecular weights and dispersities of 73 GPC/SEC standards cited from Agilent Technologies, 'GPC/SEC Standards' brochure 5990-7996E, https://www.agilent.com/cs/library/brochures/5990-7996E_GPC-standards.pdf; © Agilent Technologies; used as factual catalogue data with citation.
assets/expansion_batch04/t3_analytical/antonpaar_saxspace/saxs_library.json: data free of copyright restrictions, original depositing authors credited per entry (source.code / source.publication); NIST SRM 3600 and RM 8011/8012/8013 certificate data (NIST, U.S. public domain); AgBh d-spacings from the pyFAI calibrant file (MIT, Blanton et al. 1999); material densities from XrayDB (CC0).
assets/expansion_batch04/t3_analytical/elementar_isoprimeprecision/delta_templates.json: delta values of isotope reference materials cited from the IUPAC Commission on Isotopic Abundances and Atomic Weights (CIAAW) reference-material tables, https://www.ciaaw.org, and U.S. Geological Survey Reston Stable Isotope Laboratory reports (USGS, public domain); used as factual data with citation; scale ratios derived by Chemistry-Sim.
assets/expansion_batch04/t3_analytical/elementar_isoprimeprecision/instrument_model.json: instrument specifications cited from Elementar Analysensysteme GmbH, isoprime precisION brochure (2020) and product page; © Elementar; used as factual specifications with citation; engineering parameters are Chemistry-Sim assumptions.
assets/expansion_batch04/t3_analytical/elementar_varioel/output_templates/library.json: elemental-analysis results cited from EP 0 459 505 B1 (Kyowa Hakko Kogyo), the Elementar vario EL cube flyer (11/2019, © Elementar) and doi:10.1155/2010/867195 (CC BY 3.0); used as factual data with citation, converted to mass fractions by Chemistry-Sim.
assets/expansion_batch04/t3_analytical/evident_bx53p/birefringence_library.json: refractive-index data from the refractiveindex.info database (M. N. Polyanskiy, Sci. Data 11, 94 (2024), doi:10.1038/s41597-023-02898-2), CC0 1.0; original measurement references retained per entry.
assets/expansion_batch04/t3_analytical/ja_alphase/optical_constants_library.json: optical constants from the refractiveindex.info database (M. N. Polyanskiy, Sci. Data 11, 94 (2024)), CC0 1.0; original measurement references retained per entry; resampled by Chemistry-Sim.
assets/expansion_batch04/t3_analytical/jena_multix/output_templates/library.json: measured AOX/EOX/TX values cited from Analytik Jena multi X 2500 application notes and manual (© Analytik Jena), EPA-600/D-84-169 (U.S. EPA, public domain) and PubChem (NCBI); used as factual data with citation.
assets/expansion_batch04/t3_analytical/jeol_jem1400flash/tem_library.json: crystal structures from the Crystallography Open Database (Gražulis et al., public domain/CC0; COD IDs per entry); Waasmaier–Kirfel scattering factors via XrayDB (CC0); radiation-damage thresholds cited from Egerton et al., Micron 35, 399 (2004).
assets/expansion_batch04/t3_analytical/jeol_jsmit200/sem_eds_library.json: X-ray level, line and attenuation data from XrayDB (M. Newville; database CC0 1.0; Elam, Ravel & Sieber, Radiat. Phys. Chem. 63, 121 (2002); Chantler, J. Phys. Chem. Ref. Data 29, 597 (2000)); Z/A, mean excitation energies and densities cited from J. H. Hubbell & S. M. Seltzer, NIST SRD 126 (© U.S. Secretary of Commerce), used as factual constants.
assets/expansion_batch04/t3_analytical/keyence_vkx3000/optical_constants_library.json: optical constants from the refractiveindex.info database (M. N. Polyanskiy, Sci. Data 11, 94 (2024)), CC0 1.0; original measurement references retained per entry; resampled by Chemistry-Sim.
assets/expansion_batch04/t3_analytical/leco_onh836/output_templates/library.json: O/N/H results cited from LECO Corporation / LECO Japan application notes (© LECO), BAM reference-material certificates (© BAM) and NIST SRM 1755 / NBS SP 260-26 (NIST, public domain); used as factual data with citation.
assets/expansion_batch04/t3_analytical/milestone_dma80/output_templates/library.json: certified mercury mass fractions cited from NIST SRM certificates (public domain), European Commission JRC and NRC Canada CRM certificates, and Milestone application reports (© Milestone); used as factual data with citation.
assets/expansion_batch04/t3_analytical/nanosurf_naiostm/sample_library.json: sample specifications quoted from Nanosurf AG, NaioSTM Operating Instructions 3.7 (© Nanosurf); other parameters are Chemistry-Sim assumptions.
assets/expansion_batch04/t3_analytical/nanosurf_naiostm/tunneling_library.json: contains values and quoted table rows from Wikipedia articles 'Work function', 'Band gap', 'Lattice constant', 'Electrical resistivity and conductivity' and element infoboxes (Wikipedia contributors, CC BY-SA 4.0, https://en.wikipedia.org), modified (unit conversion, derived step heights) by Chemistry-Sim.
assets/expansion_batch04/t3_analytical/park_nx10/nanomechanical_library.json: contains values from Wikipedia articles 'Young's modulus', 'Poisson's ratio', 'Surface energy', 'Elastic properties of the elements (data page)' and others (Wikipedia contributors, CC BY-SA 4.0); surface energies cited from Accu Dyne Test and moduli from The Engineering ToolBox (© respective owners, facts with citation); optical data from refractiveindex.info (CC0).
assets/expansion_batch04/t3_analytical/park_nx10/probe_library.json: nominal probe specifications cited from BudgetSensors, NanoWorld, NanoAndMore (Olympus OMCL) and MikroMasch product documentation (© respective manufacturers); used as factual specifications with citation.
assets/expansion_batch04/t3_analytical/park_nx10/sample_library.json: grating dimensions cited from Park Systems NX10 User's Manual v2.3.2 (© Park Systems); graphite interlayer spacing 0.335 nm (Delhaes, Graphite and Precursors); other parameters are Chemistry-Sim assumptions.
assets/expansion_batch04/t3_analytical/rigaku_xtalabsynergy/crystal_structure_library.json: crystal structures from the Crystallography Open Database (Gražulis et al., Nucleic Acids Res. 40, D420 (2012)), public domain; COD IDs and original article DOIs retained per entry.
assets/expansion_batch04/t3_analytical/rigaku_xtalabsynergy/xray_scattering_library.json: Waasmaier & Kirfel, Acta Cryst. A51, 416 (1995); Henke, Gullikson & Davis, At. Data Nucl. Data Tables 54, 181 (1993); NIST XCOM (Berger et al.) and Deslattes et al., Rev. Mod. Phys. 75, 35 (2003); used as factual constants.
assets/expansion_batch04/t3_analytical/shimadzu_edx7200/output_templates/library.json: X-ray emission and binding energies cited from the X-Ray Data Booklet, Lawrence Berkeley National Laboratory (G. P. Williams; Bearden & Burr, Rev. Mod. Phys. 39, 125 (1967)); measured compositions cited from Shimadzu application notes (© Shimadzu Corporation); used as factual data with citation.
assets/expansion_batch04/t3_analytical/shimadzu_icpe9800/output_templates/library.json: atomic line wavelengths cited from the NIST Atomic Spectra Database (Kramida, Ralchenko, Reader & NIST ASD Team, NIST SRD 78, © U.S. Secretary of Commerce) and ICP-OES results from Shimadzu application notes (© Shimadzu Corporation); used as factual data with citation.
assets/expansion_batch04/t3_analytical/shimadzu_icpms2030/output_templates/library.json: isotopic masses and abundances cited from NIST Atomic Weights and Isotopic Compositions (Coursey et al., NIST SRD 144; IUPAC/AME values), NIST SRM 1643f (public domain) and Shimadzu application notes (© Shimadzu Corporation); used as factual data with citation.
assets/expansion_batch04/t3_analytical/thermo_orbitrapexploris/output_templates/library.json: converted to SI units and isotope patterns derived by Chemistry-Sim.
assets/expansion_batch04/t4_measure/bd_facsariaiii/fluidics_model.json: instrument settings cited from BD FACSAria User's Guide 333608 Rev. A (2003) Table 3-1 and BD FACSAria III Technical Specifications 23-11585-02 (2018), © Becton, Dickinson and Company; used as factual data with citation; other values are Chemistry-Sim assumptions.
assets/expansion_batch04/t4_measure/bd_facsariaiii/fluorochrome_library.json: excitation/emission spectra and photophysical constants from FPbase (T. J. Lambert, Nat. Methods 16, 277-278 (2019), https://www.fpbase.org), licensed CC BY-SA 4.0, resampled and combined with derived detector responses by Chemistry-Sim; this file is distributed under CC BY-SA 4.0 (ShareAlike).
assets/expansion_batch04/t4_measure/bd_facsariaiii/optics_model.json: laser, filter, ADC and sensitivity specifications cited from BD FACSAria III Technical Specifications 23-11585-02 (2018) and BD FACSAria User's Guide 333608 Rev. A (2003), © Becton, Dickinson and Company; used as factual data with citation.
assets/expansion_batch04/t4_measure/bd_facsariaiii/particle_library.json: bead refractive indices from the refractiveindex.info database (M. N. Polyanskiy, Sci. Data 11, 94 (2024)), CC0 1.0; Mie tables computed by Chemistry-Sim.
assets/expansion_batch04/t4_measure/biorad_cfxopus/assay_library.json: qPCR primer pairs from PrimerBank (X. Wang et al., Nucleic Acids Res. 40, D1144 (2012), https://pga.mgh.harvard.edu/primerbank) with amplicon sequences from NCBI RefSeq; multiplex example values from Bio-Rad Bulletin 7279 (© Bio-Rad Laboratories); used as factual data with citation; melting temperatures computed by Chemistry-Sim.
assets/expansion_batch04/t4_measure/biorad_cfxopus/fluorophore_library.json: dye spectra and photophysical constants from FPbase (T. J. Lambert, Nat. Methods 16, 277-278 (2019), https://www.fpbase.org), licensed CC BY-SA 4.0, resampled with derived channel responses by Chemistry-Sim; this file is distributed under CC BY-SA 4.0 (ShareAlike).
assets/expansion_batch04/t4_measure/biorad_cfxopus/optics_model.json: channel filter bands cited from Bio-Rad Bulletin 7279 (© Bio-Rad Laboratories); used as factual data with citation; calibration constants derived by Chemistry-Sim.
assets/expansion_batch04/t4_measure/biotek_405ts/plate_library.json: microplate dimensions cited from the Arbor Assays plate-dimension sheet (Corning Costar catalogue numbers) and ANSI/SLAS 1-2004, 2-2004 and 4-2004; used as factual data with citation; Corning and Costar are trademarks of Corning Inc.
assets/expansion_batch04/t4_measure/biotek_405ts/wash_liquid_library.json: properties computed from VDI Heat Atlas (2nd ed., Springer 2010) PPDS correlations as tabulated in the chemicals package (MIT, © Caleb Bell) and from the model of M. Laliberté, J. Chem. Eng. Data 54, 1725 (2009); values computed by Chemistry-Sim.
assets/expansion_batch04/t4_measure/bmg_clariostarplus/instrument_model.json: specifications cited from the BMG LABTECH CLARIOstar Plus product page (© BMG LABTECH); used as factual data with citation; engineering parameters by Chemistry-Sim.
assets/expansion_batch04/t4_measure/bmg_clariostarplus/plate_library.json: microplate footprint and well positions cited from ANSI/SLAS 1-2004 and 4-2004; used as factual data with citation.
assets/expansion_batch04/t4_measure/ch_chi440c/qcm_material_library.json: molar masses from PubChem (NCBI/NLM, public domain) and the CIAAW standard atomic weight of copper.
assets/expansion_batch04/t4_measure/ch_chi920d/diffusion_library.json: aqueous diffusion coefficients from the USGS PHREEQC database phreeqc.dat (D. L. Parkhurst & C. A. J. Appelo, U.S. Geological Survey), U.S. public domain.
assets/expansion_batch04/t4_measure/cytiva_biacoret200/chip_library.json: sensor-chip properties cited from the Biacore Sensor Surface Handbook BR-1005-71 AB and Biacore T200 Operating Instructions 28-9768-83 AH (© Cytiva); used as factual data with citation; Biacore is a trademark of Cytiva.
assets/expansion_batch04/t4_measure/cytiva_biacoret200/instrument_model.json: specifications cited from Cytiva Biacore T200 data file CY12747, Operating Instructions 28-9768-83 AH, Instrument Handbook 28-9768-63 AC and Software Handbook 28-9768-78 AA (© Cytiva); used as factual data with citation.
assets/expansion_batch04/t4_measure/cytiva_biacoret200/interaction_library.json: kinetic constants from SKEMPI 2.0 (J. Jankauskaite et al., Bioinformatics 35, 462 (2019), https://life.bsc.es/pid/skempi2), licensed CC BY 4.0, with original references retained; partner sequences from the RCSB PDB (CC0); molecular weights, pI and diffusion coefficients derived by Chemistry-Sim.
assets/expansion_batch04/t4_measure/eppendorf_cellxpertc170i/cell_line_library.json: cell-line metadata and doubling times from Cellosaurus (A. Bairoch, J. Biomol. Tech. 29, 25 (2018), https://www.cellosaurus.org, SIB Swiss Institute of Bioinformatics), licensed CC BY 4.0; median doubling times derived by Chemistry-Sim.
assets/expansion_batch04/t4_measure/eppendorf_cellxpertc170i/equilibrium_model.json: Henry's-law constants from R. Sander, Atmos. Chem. Phys. 23, 10901 (2023), doi:10.5194/acp-23-10901-2023 (CC BY 4.0); constants cited from Harned & Davis (1943), Good et al. (1966) and Buck (1981).
assets/expansion_batch04/t4_measure/eppendorf_cellxpertc170i/media_library.json: medium formulations cited from HiMedia Laboratories technical data sheets AL002-AL251 (© HiMedia Laboratories); used as factual data with citation; molar concentrations derived by Chemistry-Sim.
assets/expansion_batch04/t4_measure/eppendorf_cellxpertc170i/vessel_library.json: culture-vessel areas, cell numbers and medium volumes cited from Thermo Fisher Scientific 'Useful Numbers for Cell Culture' (© Thermo Fisher Scientific); used as factual data with citation.
assets/expansion_batch04/t4_measure/malvern_microcalpeaq/binding_library.json: values cited from Malvern Panalytical TN240816 and MAN0578 (© Malvern Panalytical) and from I. Wadso & R. N. Goldberg, Pure Appl. Chem. 73, 1625 (2001) (IUPAC); used as factual data with citation.
assets/expansion_batch04/t4_measure/malvern_microcalpeaq/dilution_library.json: dilution-enthalpy coefficients cited from I. Wadso & R. N. Goldberg, Pure Appl. Chem. 73, 1625 (2001) (IUPAC Technical Report); used as factual data with citation.
assets/expansion_batch04/t4_measure/malvern_microcalpeaq/instrument_model.json: specifications cited from Malvern Panalytical PEAQ-ITC brochure PN12309, user manual MAN0573, getting-started guide MAN0578 and TN240816/TN161202 (© Malvern Panalytical); used as factual data with citation.
assets/expansion_batch04/t4_measure/mt_hx204/output_templates.json: normal boiling points cited from the NIST Chemistry WebBook, NIST Standard Reference Database 69 (P.J. Linstrom, W.G. Mallard, eds.), https://doi.org/10.18434/T4D303, © U.S. Secretary of Commerce; used as factual data with citation.
assets/expansion_batch04/t4_measure/pine_wavevortex10/diffusion_library.json: aqueous diffusion coefficients from the USGS PHREEQC database phreeqc.dat (D. L. Parkhurst & C. A. J. Appelo, U.S. Geological Survey), U.S. public domain.
assets/expansion_batch04/t4_measure/seal_aa500/instrument_model.json: specifications cited from SEAL Analytical AA500 product page and brochure and the Omniprocess distributor page (© respective owners) and from US EPA Method 366.0 (public domain); used as factual data with citation.
assets/expansion_batch04/t4_measure/seal_aa500/method_library.json: method numbers and ranges cited from the SEAL Analytical AA500 product page (© SEAL Analytical) and colour chemistry from US EPA Methods 353.2/350.1/365.1/366.0 (public domain); used as factual data with citation.
assets/expansion_batch04/t4_measure/seal_aa500/substance_library.json: identities from PubChem (NCBI/NLM) and recipes from US EPA Methods 353.2/350.1/365.1/366.0, both public domain.
assets/expansion_batch04/t4_measure/wtw_oxitopi/instrument_model.json: specifications cited from the WTW OxiTop manual ba77059e02, WTW BOD primer and WTW catalogue 2019 (© Xylem Analytics) and USGS Technical Memorandum 2011.03 (public domain); used as factual data with citation.
assets/expansion_batch04/t4_measure/wtw_oxitopi/sample_library.json: standard-solution and reagent recipes cited from the WTW BOD primer and OxiTop manual ba77059e02 (© Xylem Analytics); used as factual data with citation.
assets/expansion_batch04/t4_measure/wtw_oxitopi/substance_library.json: biodegradation data points and identities from PubChem/HSDB (U.S. National Library of Medicine, public domain), original references retained; ThOD and kinetics derived by Chemistry-Sim.
assets/expansion_batch05/t2_vacuum/esco_efa5uduvw/instrument_model.json: specifications cited from Esco Frontier Acela catalogue 9010376 vI and Sentinel XL data sheet 9010040 vC (© Esco Micro Pte Ltd); used as factual data with citation.
assets/expansion_batch05/t2_vacuum/esco_efa5uduvw/vapour_templates.json: vapour-pressure and boiling-point values from the NIST Chemistry WebBook, NIST SRD 69 (P. J. Linstrom & W. G. Mallard, eds., doi:10.18434/T4D303; © U.S. Secretary of Commerce), physical properties and NIOSH exposure limits via PubChem (NCBI/NLM; NIOSH, public domain); used as factual data with citation.
assets/expansion_batch05/t4_measure/binder_fd056/instrument_model.json: specifications cited from the BINDER FD 56 data sheet (2022) and operating manual E3.1 (2017) (© BINDER GmbH); used as factual data with citation.
assets/expansion_batch05/t4_measure/binder_fd056/load_templates.json: material properties cited from SCHOTT DURAN, CoorsTek and other vendor data sheets (© respective owners), thermochemical values from the NIST Chemistry WebBook, NIST SRD 69 (doi:10.18434/T4D303; © U.S. Secretary of Commerce) and properties from PubChem (NCBI/NLM); used as factual data with citation.
assets/expansion_batch05/t4_measure/ika_plate_rctdigital/instrument_model.json: specifications cited from the IKA Plate (RCT digital) data sheet and operating instructions 20014388a (© IKA-Werke GmbH & Co. KG); used as factual data with citation.
assets/expansion_batch05/t4_measure/ika_plate_rctdigital/liquid_templates.json: thermochemical values from the NIST Chemistry WebBook, NIST SRD 69 (doi:10.18434/T4D303; © U.S. Secretary of Commerce) and physical properties from PubChem/HSDB (NCBI/NLM, public domain); used as factual data with citation.
assets/expansion_batch05/t5_automation/newera_ne1000/instrument_model.json: specifications cited from the New Era NE-1000 user manual (Publication 1200-01) and dimension drawing Rev A (© New Era Pump Systems Inc.); used as factual data with citation.
assets/expansion_batch05/t5_automation/newera_ne1000/syringe_templates.json: syringe inside diameters and rate limits cited from the New Era NE-1000 user manual section 12.7 (© New Era Pump Systems Inc.), liquid properties from the NIST Chemistry WebBook (NIST SRD 69, doi:10.18434/T4D303) and PubChem; used as factual data with citation.
assets/physics_annotations.json: overall specifications cited from OHAUS Pioneer PX224/E and Scout SPX2201 product documentation (© OHAUS Corporation); geometry and physics are Chemistry-Sim estimates.
assets/reactions/antonpaar_abbematadvanced_refractive_library/templates.json: refractive-index values from PubChem (NCBI/NLM) Hazardous Substances Data Bank records, https://pubchem.ncbi.nlm.nih.gov (U.S. public domain; acknowledgement to the U.S. National Library of Medicine); original handbook citations retained per record.
assets/reactions/antonpaar_dma5002_density_library/templates.json: density values from PubChem (NCBI/NLM) HSDB records (U.S. public domain) and ILO-WHO International Chemical Safety Cards (c) ILO/WHO, reproduced as short factual excerpts with source indicated; https://pubchem.ncbi.nlm.nih.gov, https://chemicalsafety.ilo.org.
assets/reactions/antonpaar_monowave400_thermophysical_library/templates.json: Antoine vapour-pressure coefficients from the NIST Chemistry WebBook, NIST Standard Reference Database 69 (P.J. Linstrom and W.G. Mallard, eds.), https://doi.org/10.18434/T4D303, (c) U.S. Secretary of Commerce on behalf of the United States (Standard Reference Data Act); original literature reference retained per fit; reference points computed by Chemistry-Sim.
assets/reactions/arradiance_gemstarxt_ald_library/templates.json: contains 109 rows from 'ALD process parameter database v2.1' (S. Kim, Y. Kim, H. Park), https://doi.org/10.5281/zenodo.22653094, licensed CC BY 4.0 (rows selected, unit-annotated by Chemistry-Sim); plus 3 growth-per-cycle values cited from Arradiance-hosted publications (Li et al. 2016; Bent group 2020; doi:10.1021/acsaem.2c00870), (c) respective owners, used as factual data.
assets/reactions/bruker_magnettechesr5000_epr_library/templates.json: hyperfine coupling constants from the NIEHS Spin Trap Database (U.S. National Institute of Environmental Health Sciences), https://www.niehs.nih.gov (U.S. Government work); original literature reference retained per record.
assets/reactions/bruker_minispecmq20_relaxometry_library/templates.json: 20 MHz relaxivity values cited from US patents US5650133A, US9290535B2, US20200123155A1 and PMC articles PMC3532952, PMC4095929, PMC8069257, PMC11510030, PMC6767212, PMC5962812, PMC8769378, PMC8456821, PMC8558862, PMC10207321; (c) respective owners / article licences; used as factual data with citation.
assets/reactions/buchi_encapsulatorb_bead_library/templates.json: molecular weights from PubChem (NCBI/NLM, public domain); operating conditions cited from BUCHI Encapsulator B-390 Operation Manual 11593477, Table 6-4, (c) BUCHI Labortechnik AG, used as factual data with citation.
assets/reactions/buchi_hydrolexh_hydrolysis_library/templates.json: fat contents from USDA FoodData Central Foundation Foods (U.S. Department of Agriculture, public domain/CC0), https://fdc.nal.usda.gov; certified matrix values and method endpoints cited from BUCHI Application Note 350/2019 and Short Notes 348/2019, 354/2019, 356/2019, (c) BUCHI Labortechnik AG, used as factual data with citation.
assets/reactions/buchi_speedextractore_extraction_library/solvents.json: fluid parameters derived from CoolProp 7.2.0 (I.H. Bell et al., Ind. Eng. Chem. Res. 53, 2498 (2014)), https://github.com/CoolProp/CoolProp, MIT License, Copyright (c) 2012-2018 Ian H. Bell and other CoolProp developers; reference points computed by Chemistry-Sim.
assets/reactions/cem_libertyblue_peptide_library/templates.json: contains rows derived from the Peptimizer AFPS dataset, https://github.com/learningmatter-mit/peptimizer, MIT License, Copyright (c) 2020 Learning Matter @ MIT; S. Mohapatra et al., ACS Cent. Sci. 6, 2277 (2020), doi:10.1021/acscentsci.0c00979; rows selected and re-ordered by Chemistry-Sim.
assets/reactions/cytiva_ktaoligosynt_oligo_library/synthesis_reference.json: synthesis figures cited from Cytiva document CY43669-17Apr24-PO, (c) Cytiva, used as factual data with citation.
assets/reactions/cytiva_nanoassemblrignite_lnp_library/structure_index.json: structures derived from the LNP Atlas dataset (S. Song, J. Baek, S. Seo), Sci. Data (2025), doi:10.1038/s41597-025-06456-w, dataset doi:10.5281/zenodo.17243732, licensed CC BY 4.0; canonicalised by Chemistry-Sim (RDKit).
assets/reactions/cytiva_nanoassemblrignite_lnp_library/templates.json: contains data derived from the LNP Atlas dataset (S. Song, J. Baek, S. Seo), Sci. Data (2025), doi:10.1038/s41597-025-06456-w, dataset doi:10.5281/zenodo.17243732, licensed CC BY 4.0 - values converted to SI and filtered by Chemistry-Sim; original publication DOI retained per record.
assets/reactions/edinburgh_fls1000tcspc_lifetime_library/templates.json: contains data derived from S. Polcownuk and I. Davis (2024), https://doi.org/10.5281/zenodo.11083940, licensed CC BY 4.0 - converted to SI units and filtered by Chemistry-Sim; 11 Alexa Fluor lifetimes cross-checked against the Thermo Fisher Molecular Probes Handbook (cited as fact).
assets/reactions/fujifilm_dmp2850_ink_library/templates.json: Antoine vapour-pressure coefficients from the NIST Chemistry WebBook, NIST Standard Reference Database 69 (P.J. Linstrom and W.G. Mallard, eds.), https://doi.org/10.18434/T4D303, (c) U.S. Secretary of Commerce (Standard Reference Data Act); original literature reference retained per fit.
assets/reactions/genevac_mivac2_evaporation_library/templates.json: Antoine vapour-pressure coefficients from the NIST Chemistry WebBook, NIST Standard Reference Database 69 (P.J. Linstrom and W.G. Mallard, eds.), https://doi.org/10.18434/T4D303, (c) U.S. Secretary of Commerce (Standard Reference Data Act); original literature reference retained per fit.
assets/reactions/gilson_cpc250_partition_library/templates.json: experimental logP values from the OPERA data set (K. Mansouri et al., J. Cheminform. 10, 10 (2018), doi:10.1186/s13321-018-0263-1), https://github.com/kmansouri/OPERA, MIT License, Copyright (c) 2016 kmansouri; original literature reference retained per record.
assets/reactions/glatt_miniglatt_granulation_library/templates.json: values converted to SI and normalised by Chemistry-Sim.
assets/reactions/hach_tl2300epa_turbidity_library/templates.json: data providers Meadowlands Research & Restoration Institute and Delaware River Basin Commission (STORET/WQX), U.S. public data; StablCal nominal levels cited from the Hach TL2300 user manual, © Hach, used as factual data.
assets/reactions/jasco_j1500_cd_library/templates.json: units converted (L mol⁻¹ cm⁻¹ → m² mol⁻¹) and wavelength order reversed by Chemistry-Sim.
assets/reactions/jasco_p4200_rotation_library/templates.json: specific optical rotations cited from PubChem (NCBI/NLM) Hazardous Substances Data Bank annotations (U.S. public domain), which quote The Merck Index, the CRC Handbook of Chemistry and Physics and IARC Monographs; per-record references retained; converted to SI by Chemistry-Sim; used as factual data with citation.
assets/reactions/laboao_cvdltf12p50_thermo_library/templates.json: Copyright (c) 2001-2009 California Institute of Technology, (c) 2009 Sandia Corporation, (c) 2011-2024 Cantera Developers, BSD-3-Clause (see LICENSE.txt in the same folder); graphene growth activation enthalpies cited from Wang et al., Angew. Chem. Int. Ed. (2024), doi:10.1002/anie.202412131.
assets/reactions/linari_rtadvanced_fiber_library/templates.json: converted to SI and material labels normalised by Chemistry-Sim.
assets/reactions/metrohm_909uv_digestion_library/templates.json: aqueous OH-radical rate constants transcribed from Farhataziz and A.B. Ross, NSRDS-NBS 59 (U.S. National Bureau of Standards, 1977), https://nvlpubs.nist.gov/nistpubs/Legacy/NSRDS/nbsnsrds59.pdf; original literature references retained; converted to SI by Chemistry-Sim.
assets/reactions/mt_hx204_moisture_library/templates.json: normal boiling points cited from the NIST Chemistry WebBook, NIST Standard Reference Database 69 (P.J. Linstrom, W.G. Mallard, eds.), https://doi.org/10.18434/T4D303, © U.S. Secretary of Commerce; used as factual data with citation.
assets/reactions/mt_mp70_thermal_library/templates.json: melting points cited from PubChem (NCBI/NLM; contributing sources HSDB, ILO ICSC, HMDB, U.S. DOE PAC/TEEL, EU CLP, Haz-Map) and the NIST Chemistry WebBook (NIST SRD 69, https://doi.org/10.18434/T4D303, © U.S. Secretary of Commerce); original literature citations retained per record; used as factual data with citation.
assets/reactions/ossila_dipcoater_film_library/templates.json: Antoine vapour-pressure parameters and melting points cited from the NIST Chemistry WebBook, NIST Standard Reference Database 69 (P.J. Linstrom, W.G. Mallard, eds.), https://doi.org/10.18434/T4D303, © U.S. Secretary of Commerce; original references (e.g. Ambrose & Sprake 1970) retained per fit; used as factual data with citation.
assets/reactions/ossila_doctorblade_film_library/templates.json: Antoine vapour-pressure parameters and melting points cited from the NIST Chemistry WebBook, NIST Standard Reference Database 69 (P.J. Linstrom, W.G. Mallard, eds.), https://doi.org/10.18434/T4D303, © U.S. Secretary of Commerce; original references (e.g. Ambrose & Sprake 1970) retained per fit; used as factual data with citation.
assets/reactions/ossila_slotdie_film_library/templates.json: Antoine vapour-pressure parameters and melting points cited from the NIST Chemistry WebBook, NIST Standard Reference Database 69 (P.J. Linstrom, W.G. Mallard, eds.), https://doi.org/10.18434/T4D303, © U.S. Secretary of Commerce; original references (e.g. Ambrose & Sprake 1970) retained per fit; used as factual data with citation.
assets/reactions/ossila_spincoater_film_library/templates.json: Antoine vapour-pressure parameters and melting points cited from the NIST Chemistry WebBook, NIST Standard Reference Database 69 (P.J. Linstrom, W.G. Mallard, eds.), https://doi.org/10.18434/T4D303, © U.S. Secretary of Commerce; original references (e.g. Ambrose & Sprake 1970) retained per fit; used as factual data with citation.
assets/reactions/pccell_ed64002_ion_library/templates.json: limiting molar conductivities computed by Chemistry-Sim (Nernst–Einstein) from tracer diffusion coefficients in the PHREEQC database phreeqc.dat (Parkhurst D.L., Appelo C.A.J., U.S. Geological Survey Techniques and Methods 6-A43, 2013; https://github.com/phreeqc-dev/phreeqc3).
assets/reactions/pilodist_pilodist104_vle_library/templates.json: Antoine vapour-pressure coefficients cited from NIST Chemistry WebBook, NIST Standard Reference Database 69 (P.J. Linstrom & W.G. Mallard, eds.), https://doi.org/10.18434/T4D303, (c) U.S. Secretary of Commerce on behalf of the USA, all rights reserved; per-fit primary literature references retained; reference pressures computed by Chemistry-Sim.
assets/reactions/retsch_as200_particle_library/templates.json: molar volumes and phase records from ThermoChimie v12a (Andra-NWS-Ondraf; Giffaut et al., Appl. Geochem. 49 (2014) 225-236) as distributed in USGS PHREEQC sit.dat (https://github.com/phreeqc-dev/phreeqc3); certified particle-size distributions from NIST SRM 1003c and SRM 1017b certificates of analysis (NIST, U.S. Government work); densities derived by Chemistry-Sim.
assets/reactions/retsch_pm100_thermal_library/templates.json: heat capacities cited from NIST-JANAF Thermochemical Tables, NIST SRD 13 (M.W. Chase Jr., J. Phys. Chem. Ref. Data Monograph 9, 1998), https://doi.org/10.18434/T42S31, (c) U.S. Secretary of Commerce on behalf of the USA; used as factual data with citation.
assets/reactions/retsch_pt100_particle_library/templates.json: molar volumes and phase records from ThermoChimie v12a (Andra-NWS-Ondraf; Giffaut et al., Appl. Geochem. 49 (2014) 225-236) as distributed in USGS PHREEQC sit.dat (https://github.com/phreeqc-dev/phreeqc3); densities derived by Chemistry-Sim.
assets/reactions/sartorius_vivaflow200_filtration_library/manufacturer_performance.json: typical performance values cited from Sartorius Vivaflow 50/200 operating manual SLU6097-e231111 ((c) Sartorius Lab Instruments GmbH & Co. KG, all rights reserved), p.37; used as factual data with citation; SI conversion by Chemistry-Sim.
assets/reactions/sartorius_vivaflow200_filtration_library/templates.json: protein sequences and chain annotations from UniProtKB release 2026_03 (The UniProt Consortium, Nucleic Acids Res. 2025), https://www.uniprot.org, licensed CC BY 4.0; chain molar masses computed by Chemistry-Sim (RDKit).
assets/reactions/scp_digiprepms_digestion_library/templates.json: mineral reaction equilibrium data from LLNL thermo.com.V8.R6.230 (J. Johnson, Lawrence Livermore National Laboratory) as distributed in USGS PHREEQC llnl.dat (D.L. Parkhurst & C.A.J. Appelo; https://github.com/phreeqc-dev/phreeqc3); log K evaluated by Chemistry-Sim.
assets/reactions/sft_sft110_solubility_library/co2_eos_reference.json: CO2 properties computed with CoolProp 7.2.0 (Bell et al., Ind. Eng. Chem. Res. 53 (2014) 2498; MIT License) using the Span-Wagner EOS (J. Phys. Chem. Ref. Data 25 (1996) 1509, https://doi.org/10.1063/1.555991).
assets/reactions/specac_atlasmanual_compaction_library/templates.json: element densities cited from NIST X-Ray Mass Attenuation Coefficients, NIST SRD 126 (J.H. Hubbell & S.M. Seltzer), Table 1, https://physics.nist.gov/PhysRefData/XrayMassCoef/tab1.html ((c) U.S. Secretary of Commerce); powder densities and compaction parameters from Wünsch et al., Pharmaceutics 11 (2019) 121, https://doi.org/10.3390/pharmaceutics11030121, CC BY 4.0; KBr density from the Specac Advanced Solid Pack manual ((c) Specac Ltd); unit conversions by Chemistry-Sim.
assets/reactions/spectral_library/compounds.json: identifiers and computed properties from PubChem (NCBI/NLM, public domain; Kim et al., Nucleic Acids Res. 2023); boiling/melting points cited from the NIST Chemistry WebBook, NIST Standard Reference Database 69 (Linstrom & Mallard, eds., doi:10.18434/T4D303), (c) U.S. Secretary of Commerce, used as factual data with citation.
assets/reactions/spectral_library/gc_retention.json: retention-index statistics and enthalpies of vaporization derived from the NIST Chemistry WebBook, NIST Standard Reference Database 69 (doi:10.18434/T4D303), (c) U.S. Secretary of Commerce, used as factual data with citation; model parameters computed by Chemistry-Sim (column calibration is an assumption).
assets/reactions/spectral_library/hplc_uv.json: XLogP3 values computed by PubChem (NCBI/NLM, public domain).
assets/reactions/substances.json: molar masses and densities are standard handbook values (CRC Handbook of Chemistry and Physics); GC fingerprints derived by Chemistry-Sim from NIST SRD 69 retention indices.
assets/reactions/syrris_asiadiscovery_flow_library/templates.json: Antoine vapour-pressure coefficients cited from NIST Chemistry WebBook, NIST Standard Reference Database 69 (P.J. Linstrom & W.G. Mallard, eds.), https://doi.org/10.18434/T4D303, (c) U.S. Secretary of Commerce on behalf of the USA, all rights reserved; per-fit primary literature references retained; reference pressures computed by Chemistry-Sim.
assets/reactions/syrris_asiafllex_partition_library/templates.json: experimental log Kow values from the OPERA data set (K. Mansouri et al., J. Cheminform. 10, 10 (2018), https://doi.org/10.1186/s13321-018-0263-1), https://github.com/kmansouri/OPERA, MIT License, Copyright (c) 2016 kmansouri; original references retained per entry.
assets/reactions/thalesnano_hcube_hydrogenation_library/conversion_reference.json: conversion values cited from Magritek application note 'H-Cube Pro + Spinsolve synthesis' (2023), p.6 Fig. 8 ((c) Magritek); used as factual data with citation; SI conversion by Chemistry-Sim.
assets/reactions/thalesnano_hcube_hydrogenation_library/templates.json: Antoine vapour-pressure coefficients cited from NIST Chemistry WebBook, NIST Standard Reference Database 69 (P.J. Linstrom & W.G. Mallard, eds.), https://doi.org/10.18434/T4D303, (c) U.S. Secretary of Commerce on behalf of the USA, all rights reserved; per-fit primary literature references retained; reference pressures computed by Chemistry-Sim. Solvent compatibility ratings cited from the ThalesNano H-Cube Advance/Pro solvent resistance chart ((c) ThalesNano).
assets/reactions/thermo_process11_extrusion_library/templates.json: extrusion conditions cited from Prasad, Robertson, Florence & Halbert, Additive Manufacturing 77 (2023) 103803, https://doi.org/10.1016/j.addma.2023.103803, CC BY 4.0; SI conversions by Chemistry-Sim.
assets/reactions/tousimis_autosamdri815_phase_library/co2_eos_reference.json: CO2 properties computed with CoolProp 7.2.0 (Bell et al., Ind. Eng. Chem. Res. 53 (2014) 2498; MIT License) using the Span-Wagner EOS (J. Phys. Chem. Ref. Data 25 (1996) 1509, https://doi.org/10.1063/1.555991).
assets/reactions/tousimis_autosamdri815_phase_library/templates.json: surface-tension correlation coefficients and critical constants from CoolProp 7.2.0 fluid files (https://github.com/CoolProp/CoolProp, MIT License, Copyright (c) Ian H. Bell and the CoolProp contributors), originally from Mulero, Cachadiña & Parra, J. Phys. Chem. Ref. Data 41 (2012) 043105, https://doi.org/10.1063/1.4768782; sigma(298.15 K) computed by Chemistry-Sim.
assets/reactions/uic_kdl1basic_evaporation_library/templates.json: Antoine vapour-pressure coefficients cited from NIST Chemistry WebBook, NIST Standard Reference Database 69 (P.J. Linstrom & W.G. Mallard, eds.), https://doi.org/10.18434/T4D303, (c) U.S. Secretary of Commerce on behalf of the USA, all rights reserved; per-fit primary literature references retained; reference pressures computed by Chemistry-Sim.
assets/reactions/velp_udk159_nitrogen_library/templates.json: total-nitrogen values from USDA FoodData Central, Foundation Foods (2026-04-30 release), https://fdc.nal.usda.gov (CC0 1.0); cereal Kjeldahl results cited from VELP Scientifica application note F&F-K-009-2013/A4 ((c) VELP Scientifica); SI conversion by Chemistry-Sim.

Data added or updated in release 1.1

Release 1.1 (2026-10-15) added or extended template libraries. Every record in these files cites its source in its own source fields; where a source is not permissively licensed (CC BY-SA, CC BY-NC / NC-ND, publisher rights reserved or no stated licence), the record carries a licence flag. Each line below summarises one file.

assets/expansion_batch03/t1_thermal/ta_tga5500/output_templates.json (updated in 1.1): 194 records; every record cites its source (see its source fields). Main sources: zenodo.org; raw.githubusercontent.com; tainstruments.com; doi:10.5281/zenodo.23013247; doi:10.1021/acssuschemeng.4c06407; doi:10.1038/s41467-025-62449-8. Licence notes found in the records: UNKNOWN LICENCE, ALL RIGHTS RESERVED, CC BY NC ND, CC0.
assets/expansion_batch03/t1_thermal/ta_tga5500/tga_library.json (updated in 1.1): 194 records; every record cites its source (see its source fields). Main sources: zenodo.org; raw.githubusercontent.com; tainstruments.com; doi:10.5281/zenodo.23013247; doi:10.1021/acssuschemeng.4c06407; doi:10.1038/s41467-025-62449-8. Licence notes found in the records: UNKNOWN LICENCE, ALL RIGHTS RESERVED, CC BY NC ND, CC0.
assets/expansion_batch03/t3_analytical/jena_contraa800/output_templates.json (updated in 1.1): 10 records; every record cites its source (see its source fields). Main sources: physics.nist.gov; analytik-jena.com; doi:10.18434/t4w30f. Licence notes found in the records: COPYRIGHT.
assets/expansion_batch03/t3_analytical/jena_contraa800/output_templates/library.json (updated in 1.1): 1091 records; every record cites its source (see its source fields). Main sources: tsapps.nist.gov; d9-wret.s3.us-west-2.amazonaws.com; physics.nist.gov; analytik-jena.com; doi:10.18434/t4w30f. Licence notes found in the records: PUBLIC DOMAIN, COPYRIGHT.
assets/expansion_batch03/t3_analytical/teledyne_analyteexcite/reference_library.json (updated in 1.1): 73 records; every record cites its source (see its source fields). Main sources: georem.earth; tsapps.nist.gov; d9-wret.s3.us-west-2.amazonaws.com; doi:10.1111/j.1751-908x.2011.00120.x. Licence notes found in the records: UNKNOWN LICENCE, NO OPEN LICENCE, PUBLIC DOMAIN.
assets/expansion_batch03/t4_measure/antonpaar_poremaster60/porosimetry_library.json (updated in 1.1): 1725 records; every record cites its source (see its source fields). Main sources: dggs.alaska.gov; zenodo.org; data.mendeley.com; data.4tu.nl; repod.icm.edu.pl; doi:10.14509/31522; doi:10.4121/uuid:d2ba436f-78c0-4105-8a1f-5422fcb37851; doi:10.17632/9f4898jfr9.1. Licence notes found in the records: CC0, PUBLIC DOMAIN.
assets/expansion_batch03/t4_measure/antonpaar_poremaster60/psd_reference_library.json (updated in 1.1): 34 records; every record cites its source (see its source fields). Main sources: repod.icm.edu.pl; doi:10.18150/dkkern.
assets/expansion_batch03/t4_measure/antonpaar_surpass3/output_templates.json (updated in 1.1): 2 records; every record cites its source (see its source fields). Main sources: see the file.
assets/expansion_batch03/t4_measure/antonpaar_surpass3/zeta_library.json (updated in 1.1): 150 records; every record cites its source (see its source fields). Main sources: europepmc.org; ebi.ac.uk; zenodo.org; creativecommons.org; cruscenter.mse.utah.edu; doi:10.3390/membranes12070669; doi:10.3390/membranes12020150; doi:10.3390/jfb5040273. Licence notes found in the records: CC BY NC ND, CC0, COPYRIGHT, NON COMMERCIAL.
assets/expansion_batch03/t4_measure/biolin_mediuml/langmuir_library.json (updated in 1.1): 97 records; every record cites its source (see its source fields). Main sources: danebadawcze.uw.edu.pl; creativecommons.org; europepmc.org; rodare.hzdr.de; repod.icm.edu.pl; edata.bham.ac.uk; doi:10.58132/y7re4s; doi:10.1016/j.molliq.2020.113570.
assets/expansion_batch03/t4_measure/biolin_mediuml/output_templates.json (updated in 1.1): 3 records; every record cites its source (see its source fields). Main sources: see the file. Licence notes found in the records: CC0.
assets/expansion_batch03/t4_measure/biolin_thetaflex/contact_library.json (updated in 1.1): 341 records; every record cites its source (see its source fields). Main sources: dropletlab.com; zenodo.org; data.mendeley.com; pmc.ncbi.nlm.nih.gov; pubchem.ncbi.nlm.nih.gov; doi:10.18419/darus-5038; doi:10.1039/c5cp05873b; doi:10.1016/j.molliq.2019.110995. Licence notes found in the records: NO OPEN LICENCE, UNKNOWN LICENCE.
assets/expansion_batch03/t4_measure/biolin_thetaflex/output_templates.json (updated in 1.1): 341 records; every record cites its source (see its source fields). Main sources: data.mendeley.com; zenodo.org; pmc.ncbi.nlm.nih.gov; europepmc.org; doi:10.18419/darus-5038; doi:10.1039/c5cp05873b; doi:10.1016/j.molliq.2019.110995; doi:10.1021/acs.iecr.6b00821. Licence notes found in the records: NO OPEN LICENCE, UNKNOWN LICENCE.
assets/expansion_batch03/t4_measure/freeman_ft4powder/output_templates.json (updated in 1.1): 3 records; every record cites its source (see its source fields). Main sources: see the file.
assets/expansion_batch03/t4_measure/freeman_ft4powder/powder_flow_library.json (updated in 1.1): 275 records; every record cites its source (see its source fields). Main sources: creativecommons.org; pmc.ncbi.nlm.nih.gov; ebi.ac.uk; doi:10.15129/3005493b-a125-4a5d-8599-525ce952facf; doi:10.1039/d2dd00106c; doi:10.3390/pharmaceutics14112416; doi:10.1007/s11095-025-03855-x. Licence notes found in the records: CC0.
assets/expansion_batch03/t4_measure/micromeritics_autochemiii/chem_template_library.json (updated in 1.1): 130 records; every record cites its source (see its source fields). Main sources: ebi.ac.uk; doi:10.1021/acsmaterialsau.5c00017; doi:10.3390/molecules31183218; doi:10.1038/s41598-023-35423-x; doi:10.3390/foods15101738. Licence notes found in the records: CC0.
assets/expansion_batch03/t4_measure/microtrac_turbiscanlab/output_templates.json (updated in 1.1): 4 records; every record cites its source (see its source fields). Main sources: see the file.
assets/expansion_batch03/t4_measure/microtrac_turbiscanlab/turbiscan_library.json (updated in 1.1): 218 records; every record cites its source (see its source fields). Main sources: ebi.ac.uk; creativecommons.org; webbook.nist.gov; ndownloader.figshare.com; pubchem.ncbi.nlm.nih.gov; redu.unicamp.br; doi:10.3390/foods9070900; doi:10.3390/foods10071637. Licence notes found in the records: CC BY NC ND, NON COMMERCIAL, CC0, PUBLIC DOMAIN, CC BY NC.
assets/expansion_batch03/t4_measure/porometer_poroluxrevo/output_templates.json (updated in 1.1): 2 records; every record cites its source (see its source fields). Main sources: see the file.
assets/expansion_batch03/t4_measure/porometer_poroluxrevo/porometry_library.json (updated in 1.1): 64 records; every record cites its source (see its source fields). Main sources: europepmc.org; pmc.ncbi.nlm.nih.gov; doi:10.4121/13953545.v1; doi:10.1002/admi.201600025; doi:10.3390/membranes7040057; doi:10.1021/acsomega.2c05449. Licence notes found in the records: CC0.
assets/expansion_batch03/t4_measure/surface_dvsresolution/dvs_isotherm_library.json (updated in 1.1): 67 records; every record cites its source (see its source fields). Main sources: adsorption.nist.gov; tsapps.nist.gov; doi:10.5281/zenodo.7093134; doi:10.1039/c5ta07998e; doi:10.5281/zenodo.21409173; doi:10.3390/pharmaceutics14061181. Licence notes found in the records: CC BY SA.
assets/expansion_batch03/t4_measure/surface_dvsresolution/dvs_isotherm_reference_library.json (updated in 1.1): 89 records; every record cites its source (see its source fields). Main sources: adsorption.nist.gov; doi:10.1039/c5ta07998e; doi:10.1021/jacs.0c06474; doi:10.1021/ie202325p; doi:10.1002/anie.201906890. Licence notes found in the records: CC0.
assets/expansion_batch03/t4_measure/surface_dvsresolution/output_templates.json (updated in 1.1): 67 records; every record cites its source (see its source fields). Main sources: doi:10.1039/c5ta07998e; doi:10.5281/zenodo.7093134; doi:10.5281/zenodo.21409173; doi:10.3390/pharmaceutics14061181. Licence notes found in the records: CC BY SA.
assets/expansion_batch04/t1_thermal/antonpaar_hit300/indentation_library.json (updated in 1.1): 728 records; every record cites its source (see its source fields). Main sources: data.mendeley.com; ebi.ac.uk; doi:10.17632/m46hwp78h4.1; doi:10.6084/m9.figshare.25244884; doi:10.1038/s41598-020-78175-8; doi:10.3390/ma14237217. Licence notes found in the records: CC0.
assets/expansion_batch04/t1_thermal/antonpaar_rst300/output_templates.json (updated in 1.1): 147 records; every record cites its source (see its source fields). Main sources: see the file.
assets/expansion_batch04/t1_thermal/antonpaar_rst300/scratch_library.json (updated in 1.1): 147 records; every record cites its source (see its source fields). Main sources: crm.jrc.ec.europa.eu; doi:10.17632/m46hwp78h4.1; doi:10.3390/ma18174188; doi:10.3390/coatings14020159; doi:10.3390/ma15114022.
assets/expansion_batch04/t1_thermal/antonpaar_trb/tribology_library.json (updated in 1.1): 119 records; every record cites its source (see its source fields). Main sources: zenodo.org; ebi.ac.uk; srdata.nist.gov; data.mendeley.com; doi:10.6071/m33m4q; doi:10.18434/t4f30d; doi:10.3390/ma18184188; doi:10.1021/acsomega.5c05944. Licence notes found in the records: CC0, ALL RIGHTS RESERVED, PUBLIC DOMAIN.
assets/expansion_batch04/t1_thermal/netzsch_lfa467/lfa_library.json (updated in 1.1): 178 records; every record cites its source (see its source fields). Main sources: pubs.usgs.gov; kotik-coder.github.io; nvlpubs.nist.gov; blogs.ugto.mx; srdata.nist.gov; analyzing-testing.netzsch.com; doi:10.3133/b2131; doi:10.6028/nbs.nsrds.16. Licence notes found in the records: PUBLIC DOMAIN, CC0.
assets/expansion_batch04/t1_thermal/netzsch_lfa467/output_templates.json (updated in 1.1): 3 records; every record cites its source (see its source fields). Main sources: see the file.
assets/expansion_batch04/t1_thermal/ta_dma850/dma_library.json (updated in 1.1): 120 records; every record cites its source (see its source fields). Main sources: pmc.ncbi.nlm.nih.gov; ebi.ac.uk; zenodo.org; nature.com; media.springernature.com; doi:10.1038/s41467-025-62449-8; doi:10.3390/ma14174843; doi:10.1002/adfm.202007359. Licence notes found in the records: CC BY NC ND, CC0, NON COMMERCIAL.
assets/expansion_batch04/t1_thermal/ta_dma850/output_templates.json (updated in 1.1): 120 records; every record cites its source (see its source fields). Main sources: pmc.ncbi.nlm.nih.gov; ebi.ac.uk; zenodo.org; nature.com; media.springernature.com; doi:10.1038/s41467-025-62449-8; doi:10.3390/ma14174843; doi:10.1002/adfm.202007359. Licence notes found in the records: CC BY NC ND, CC0, NON COMMERCIAL.
assets/expansion_batch04/t1_thermal/ta_tma450/output_templates.json (updated in 1.1): 116 records; every record cites its source (see its source fields). Main sources: see the file.
assets/expansion_batch04/t1_thermal/ta_tma450/tma_library.json (updated in 1.1): 116 records; every record cites its source (see its source fields). Main sources: srdata.nist.gov; trc.nist.gov; nvlpubs.nist.gov; arxiv.org; tsapps.nist.gov; software.tainstruments.com. Licence notes found in the records: PUBLIC DOMAIN, CC0.
assets/expansion_batch04/t3_analytical/jasco_cpl300/output_templates.json (updated in 1.1): 90 records; every record cites its source (see its source fields). Main sources: omlc.org; doi:10.1039/d1sc04403f; doi:10.1002/anie.202012133; doi:10.5281/zenodo.10258367; doi:10.1002/adma.202417326. Licence notes found in the records: CC BY NC, NON COMMERCIAL.
assets/expansion_batch04/t3_analytical/jasco_cpl300/output_templates/library.json (updated in 1.1): 90 records; every record cites its source (see its source fields). Main sources: omlc.org; europepmc.org; pmc.ncbi.nlm.nih.gov; creativecommons.org; doi:10.1039/d1sc04403f; doi:10.5281/zenodo.10258367; doi:10.1038/s41467-023-44643-8; doi:10.1002/anie.202012133. Licence notes found in the records: CC0, COPYRIGHT, CC BY NC, NON COMMERCIAL.
assets/expansion_batch04/t3_analytical/jasco_fvs6000/output_templates.json (updated in 1.1): 128 records; every record cites its source (see its source fields). Main sources: webbook.nist.gov; creativecommons.org; zenodo.org; biblio.ugent.be; dataverse.no; doi:10.5281/zenodo.7875469; doi:10.1039/d3cp00886j; doi:10.18710/fbhijk. Licence notes found in the records: COPYRIGHT, CC0, PUBLIC DOMAIN.
assets/expansion_batch04/t3_analytical/jasco_fvs6000/output_templates/library.json (updated in 1.1): 128 records; every record cites its source (see its source fields). Main sources: webbook.nist.gov; creativecommons.org; zenodo.org; biblio.ugent.be; pubchem.ncbi.nlm.nih.gov; doi:10.1039/d3cp00886j; doi:10.5281/zenodo.7875469; doi:10.18710/fbhijk. Licence notes found in the records: COPYRIGHT, CC0, PUBLIC DOMAIN.
assets/expansion_batch04/t3_analytical/jena_multix/output_templates/library.json (updated in 1.1): 306 records; every record cites its source (see its source fields). Main sources: pubchem.ncbi.nlm.nih.gov; analytik-jena.com; epa.gov; ebi.ac.uk; analytik-jena.kr; ciaaw.org; doi:10.1021/acs.est.3c01212; doi:10.3724/sp.j.1123.2021.03018. Licence notes found in the records: COPYRIGHT, PUBLIC DOMAIN, CC0.
assets/expansion_batch04/t3_analytical/shimadzu_edx7200/output_templates/library.json (updated in 1.1): 328 records; every record cites its source (see its source fields). Main sources: tsapps.nist.gov; d9-wret.s3.us-west-2.amazonaws.com; xdb.lbl.gov; shimadzu.com. Licence notes found in the records: PUBLIC DOMAIN, COPYRIGHT.
assets/expansion_batch04/t3_analytical/shimadzu_icpe9800/output_templates/library.json (updated in 1.1): 136 records; every record cites its source (see its source fields). Main sources: tsapps.nist.gov; d9-wret.s3.us-west-2.amazonaws.com; physics.nist.gov; shimadzu.com; ssi.shimadzu.com; doi:10.18434/t4w30f. Licence notes found in the records: PUBLIC DOMAIN, CC0, COPYRIGHT.
assets/expansion_batch04/t3_analytical/shimadzu_icpms2030/output_templates.json (updated in 1.1): 1 records; every record cites its source (see its source fields). Main sources: see the file.
assets/expansion_batch04/t3_analytical/shimadzu_icpms2030/output_templates/library.json (updated in 1.1): 284 records; every record cites its source (see its source fields). Main sources: tsapps.nist.gov; d9-wret.s3.us-west-2.amazonaws.com; physics.nist.gov; shimadzu.com; nist.gov; ssi.shimadzu.com. Licence notes found in the records: PUBLIC DOMAIN, COPYRIGHT.
assets/expansion_batch04/t5_automation/fujifilm_dmp2850/output_templates.json (updated in 1.1): 4 records; every record cites its source (see its source fields). Main sources: see the file. Licence notes found in the records: CC BY NC ND.
assets/expansion_batch04/t5_automation/ossila_dipcoater/output_templates.json (updated in 1.1): 4 records; every record cites its source (see its source fields). Main sources: see the file. Licence notes found in the records: CC BY NC ND.
assets/expansion_batch04/t5_automation/ossila_doctorblade/output_templates.json (updated in 1.1): 4 records; every record cites its source (see its source fields). Main sources: see the file. Licence notes found in the records: CC BY NC ND.
assets/expansion_batch04/t5_automation/ossila_slotdie/output_templates.json (updated in 1.1): 4 records; every record cites its source (see its source fields). Main sources: see the file. Licence notes found in the records: CC BY NC ND.
assets/expansion_batch04/t5_automation/ossila_spincoater/output_templates.json (updated in 1.1): 4 records; every record cites its source (see its source fields). Main sources: see the file. Licence notes found in the records: CC BY NC ND.
assets/reactions/agilent_hs8697_headspace_library/templates.json (added in 1.1): 136 records; every record cites its source (see its source fields). Main sources: henrys-law.org; doi:10.5194/acp-23-10901-2023.
assets/reactions/alicat_mc_gas_property_library/templates.json (added in 1.1): 136 records; every record cites its source (see its source fields). Main sources: alicat.com; webbook.nist.gov; doi.or; doi:10.18434/t4d303; doi:10.6028/nist.ir.8209; doi:10.1021/je050186n; doi:10.1021/ie0300880. Licence notes found in the records: COPYRIGHT.
assets/reactions/antonpaar_monowave400_thermophysical_library/templates.json (updated in 1.1): 86 records; every record cites its source (see its source fields). Main sources: webbook.nist.gov; pubchem.ncbi.nlm.nih.gov; cem.com; cdc.gov. Licence notes found in the records: CC0, UNKNOWN LICENCE, COPYRIGHT.
assets/reactions/biotage_extrahera_spe_library/templates.json (added in 1.1): 127 records; every record cites its source (see its source fields). Main sources: pubchem.ncbi.nlm.nih.gov; biotage.com; creativecommons.org; nlm.nih.gov; ebi.ac.uk; doi:10.1016/j.mex.2024.102728; doi:10.1186/s12199-020-00918-w. Licence notes found in the records: NONCOMMERCIAL, COPYRIGHT, ALL RIGHTS RESERVED, CC0, PUBLIC DOMAIN, CC BY NC.
assets/reactions/buchi_lyovapor_l250_formulation_library/templates.json (added in 1.1): 101 records; every record cites its source (see its source fields). Main sources: doi:10.3390/pharmaceutics16101346; doi:10.3390/pharmaceutics16101280; doi:10.1016/j.ijpx.2026.100572; doi:10.1021/acs.molpharmaceut.3c00125. Licence notes found in the records: CC BY NC ND, CC0, COPYRIGHT.
assets/reactions/crm_element_library/templates.json (added in 1.1): 2836 records; every record cites its source (see its source fields). Main sources: georem.earth; tsapps.nist.gov; d9-wret.s3.us-west-2.amazonaws.com; usgs.gov. Licence notes found in the records: UNKNOWN LICENCE, NO OPEN LICENCE, PUBLIC DOMAIN.
assets/reactions/eppendorf_5910ri_sedimentation_library/templates.json (added in 1.1): 93 records; every record cites its source (see its source fields). Main sources: pubchem.ncbi.nlm.nih.gov; webbook.nist.gov; bionumbers.hms.harvard.edu; ebi.ac.uk; creativecommons.org; doi:10.3390/ijms27021058; doi:10.3390/nu16132156; doi:10.1039/d4ja00351a.
assets/reactions/fujifilm_dmp2850_ink_library/templates.json (updated in 1.1): 134 records; every record cites its source (see its source fields). Main sources: data.nist.gov; pubchem.ncbi.nlm.nih.gov; webbook.nist.gov; nist.gov; srd.nist.gov; doi:10.1063/1.3253106; doi:10.1021/acs.jced.5b00662; doi:10.1021/acs.jced.5b00662.xml. Licence notes found in the records: CC0, COPYRIGHT, PUBLIC DOMAIN, CC BY NC ND.
assets/reactions/gamry_ref620_redox_library/templates.json (added in 1.1): 325 records; every record cites its source (see its source fields). Main sources: en.wikipedia.org; books.google.com; raw.githubusercontent.com; github.com; depa.fquim.unam.mx; webelements.com; doi:10.1139/v05-262; doi:10.1016/c2009-0-30414-6. Licence notes found in the records: CC BY SA, PUBLIC DOMAIN, CC BY NC.
assets/reactions/glatt_miniglatt_granulation_library/structure_index.json (updated in 1.1): 12 records; every record cites its source (see its source fields). Main sources: see the file.
assets/reactions/glatt_miniglatt_granulation_library/templates.json (updated in 1.1): 149 records; every record cites its source (see its source fields). Main sources: doi:10.3390/pharmaceutics14122631; doi:10.1007/s11095-025-03855-x; doi:10.1016/j.ijpx.2023.100204; doi:10.3390/foods10061387.
assets/reactions/hach_dr6000_colorimetric_library/templates.json (added in 1.1): 120 records; every record cites its source (see its source fields). Main sources: cdn.hach.com.
assets/reactions/ika_rv10_evaporation_library/templates.json (added in 1.1): 81 records; every record cites its source (see its source fields). Main sources: pubchem.ncbi.nlm.nih.gov; webbook.nist.gov; nlm.nih.gov. Licence notes found in the records: CC0.
assets/reactions/magritek_spinsolve80_nmr_library/templates.json (added in 1.1): 120 records; every record cites its source (see its source fields). Main sources: hmdb.ca; pubchem.ncbi.nlm.nih.gov.
assets/reactions/metrohm_899_water_library/templates.json (added in 1.1): 111 records; every record cites its source (see its source fields). Main sources: ciaaw.org; pubchem.ncbi.nlm.nih.gov; srd.nist.gov; tsapps.nist.gov. Licence notes found in the records: PUBLIC DOMAIN, CC0.
assets/reactions/metrohm_914_standards_library/templates.json (added in 1.1): 26 records; every record cites its source (see its source fields). Main sources: tsapps.nist.gov; pubchem.ncbi.nlm.nih.gov; oiml.org; nvlpubs.nist.gov; water.usgs.gov. Licence notes found in the records: COPYRIGHT, CC0, PUBLIC DOMAIN.
assets/reactions/metrohm_omnis_acidbase_library/templates.json (added in 1.1): 103 records; every record cites its source (see its source fields). Main sources: srd.nist.gov; raw.githubusercontent.com; tsapps.nist.gov; pubchem.ncbi.nlm.nih.gov. Licence notes found in the records: PUBLIC DOMAIN, CC0, CC BY NC.
assets/reactions/multiwave_7101_digestion_library/templates.json (added in 1.1): 273 records; every record cites its source (see its source fields). Main sources: tsapps.nist.gov; epa.gov; pubchem.ncbi.nlm.nih.gov; webbook.nist.gov.
assets/reactions/ossila_dipcoater_film_library/templates.json (updated in 1.1): 134 records; every record cites its source (see its source fields). Main sources: data.nist.gov; pubchem.ncbi.nlm.nih.gov; webbook.nist.gov; nist.gov; srd.nist.gov; doi:10.1063/1.3253106; doi:10.1021/acs.jced.5b00662; doi:10.1021/acs.jced.5b00662.xml. Licence notes found in the records: CC0, COPYRIGHT, PUBLIC DOMAIN, CC BY NC ND.
assets/reactions/ossila_doctorblade_film_library/templates.json (updated in 1.1): 134 records; every record cites its source (see its source fields). Main sources: data.nist.gov; pubchem.ncbi.nlm.nih.gov; webbook.nist.gov; nist.gov; srd.nist.gov; doi:10.1063/1.3253106; doi:10.1021/acs.jced.5b00662; doi:10.1021/acs.jced.5b00662.xml. Licence notes found in the records: CC0, COPYRIGHT, PUBLIC DOMAIN, CC BY NC ND.
assets/reactions/ossila_slotdie_film_library/templates.json (updated in 1.1): 134 records; every record cites its source (see its source fields). Main sources: data.nist.gov; pubchem.ncbi.nlm.nih.gov; webbook.nist.gov; nist.gov; srd.nist.gov; doi:10.1063/1.3253106; doi:10.1021/acs.jced.5b00662; doi:10.1021/acs.jced.5b00662.xml. Licence notes found in the records: CC0, COPYRIGHT, PUBLIC DOMAIN, CC BY NC ND.
assets/reactions/ossila_spincoater_film_library/templates.json (updated in 1.1): 134 records; every record cites its source (see its source fields). Main sources: data.nist.gov; pubchem.ncbi.nlm.nih.gov; webbook.nist.gov; nist.gov; srd.nist.gov; doi:10.1063/1.3253106; doi:10.1021/acs.jced.5b00662; doi:10.1021/acs.jced.5b00662.xml. Licence notes found in the records: CC0, COPYRIGHT, PUBLIC DOMAIN, CC BY NC ND.
assets/reactions/reaction_templates.json (updated in 1.1): 38 records; every record cites its source (see its source fields). Main sources: digitalcommons.njit.edu.
assets/reactions/rigaku_miniflex600_xrd_library/templates.json (added in 1.1): 86 records; every record cites its source (see its source fields). Main sources: rruff.net; pubchem.ncbi.nlm.nih.gov; crystallography.net; doi:10.1007/s002690050246; doi:10.1107/s0108768103009017; doi:10.1103/physrevb.59.750; doi:10.1107/s0567740878005907. Licence notes found in the records: CC0.
assets/reactions/spectral_library/compounds.json (updated in 1.1): 200 records; every record cites its source (see its source fields). Main sources: see the file.
assets/reactions/spectral_library/gc_retention.json (updated in 1.1): 200 records; every record cites its source (see its source fields). Main sources: see the file.
assets/reactions/spectral_library/hplc_uv.json (updated in 1.1): 200 records; every record cites its source (see its source fields). Main sources: see the file.
assets/reactions/spectral_library/ir_spectra.json (updated in 1.1): 4 records; every record cites its source (see its source fields). Main sources: see the file.
assets/reactions/spectral_library/ms_ei.json (updated in 1.1): 200 records; every record cites its source (see its source fields). Main sources: see the file.
assets/reactions/spectral_library/nmr.json (updated in 1.1): 200 records; every record cites its source (see its source fields). Main sources: nmrshiftdb.nmr.uni-koeln.de.
assets/reactions/spectral_library/uv_vis.json (updated in 1.1): 200 records; every record cites its source (see its source fields). Main sources: see the file.
assets/reactions/substances.json (updated in 1.1): 73 records; every record cites its source (see its source fields). Main sources: see the file.
assets/reactions/thermo_process11_extrusion_library/templates.json (updated in 1.1): 55 records; every record cites its source (see its source fields). Main sources: ebi.ac.uk; jefc.scholasticahq.com; strathprints.strath.ac.uk; doi:10.3390/polym14030495; doi:10.3390/pharmaceutics10030132; doi:10.3390/pharmaceutics12111019; doi:10.3390/pharmaceutics16060764. Licence notes found in the records: COPYRIGHT, NO OPEN LICENCE, UNKNOWN LICENCE, CC BY NC ND.

Data added or updated in release 1.2

Release 1.2 (2026-10-16) added or extended template libraries. Every record in these files cites its source in its own source fields; where a source is not permissively licensed (CC BY-SA, CC BY-NC / NC-ND, publisher rights reserved or no stated licence), the record carries a licence flag. Each line below summarises one file.

assets/expansion_batch03/t4_measure/biolin_mediuml/langmuir_library.json (updated in 1.2): 113 records; every record cites its source (see its source fields). Main sources: danebadawcze.uw.edu.pl; creativecommons.org; europepmc.org; ndownloader.figshare.com; rodare.hzdr.de; repod.icm.edu.pl; doi:10.58132/y7re4s; doi:10.1016/j.molliq.2020.113570.
assets/expansion_batch03/t4_measure/biolin_mediuml/output_templates.json (updated in 1.2): 3 records; every record cites its source (see its source fields). Main sources: see the file. Licence notes found in the records: CC0.
assets/expansion_batch03/t4_measure/microtrac_turbiscanlab/output_templates.json (updated in 1.2): 4 records; every record cites its source (see its source fields). Main sources: see the file.
assets/expansion_batch03/t4_measure/microtrac_turbiscanlab/turbiscan_library.json (updated in 1.2): 345 records; every record cites its source (see its source fields). Main sources: ebi.ac.uk; creativecommons.org; webbook.nist.gov; pubchem.ncbi.nlm.nih.gov; ndownloader.figshare.com; redu.unicamp.br; doi:10.1186/1743-8977-11-20; doi:10.3390/foods9070900. Licence notes found in the records: CC BY NC ND, PUBLIC DOMAIN, NON COMMERCIAL, CC0, CC BY NC.
assets/expansion_batch04/t3_analytical/jasco_fvs6000/output_templates.json (updated in 1.2): 135 records; every record cites its source (see its source fields). Main sources: webbook.nist.gov; creativecommons.org; zenodo.org; hdl.handle.net; biblio.ugent.be; doi:10.5281/zenodo.7875469; doi:10.1039/d3cp00886j; doi:10.1021/acs.analchem.4c03498. Licence notes found in the records: COPYRIGHT, CC0, PUBLIC DOMAIN.
assets/expansion_batch04/t3_analytical/jasco_fvs6000/output_templates/library.json (updated in 1.2): 135 records; every record cites its source (see its source fields). Main sources: webbook.nist.gov; hdl.handle.net; biblio.ugent.be; creativecommons.org; zenodo.org; doi:10.1039/d3cp00886j; doi:10.5281/zenodo.7875469; doi:10.1021/acs.analchem.4c03498. Licence notes found in the records: COPYRIGHT, CC0, PUBLIC DOMAIN.
assets/expansion_batch04/t3_analytical/jena_multix/output_templates/library.json (updated in 1.2): 604 records; every record cites its source (see its source fields). Main sources: pubchem.ncbi.nlm.nih.gov; analytik-jena.com; epa.gov; ebi.ac.uk; customs.go.jp; analytik-jena.kr; doi:10.1021/acs.est.3c01212; doi:10.3724/sp.j.1123.2021.03018. Licence notes found in the records: NO OPEN LICENCE, COPYRIGHT, PUBLIC DOMAIN, CC0.
assets/reactions/agilent_hs8697_headspace_library/templates.json (updated in 1.2): 136 records; every record cites its source (see its source fields). Main sources: henrys-law.org; doi:10.5194/acp-23-10901-2023.
assets/reactions/alicat_mc_gas_property_library/templates.json (updated in 1.2): 136 records; every record cites its source (see its source fields). Main sources: alicat.com; webbook.nist.gov; doi.or; doi:10.18434/t4d303; doi:10.6028/nist.ir.8209; doi:10.1021/je050186n; doi:10.1021/ie0300880. Licence notes found in the records: COPYRIGHT.
assets/reactions/buchi_lyovapor_l250_formulation_library/templates.json (updated in 1.2): 101 records; every record cites its source (see its source fields). Main sources: doi:10.3390/pharmaceutics16101346; doi:10.3390/pharmaceutics16101280; doi:10.1016/j.ijpx.2026.100572; doi:10.1021/acs.molpharmaceut.3c00125. Licence notes found in the records: CC BY NC ND, CC0, COPYRIGHT.
assets/reactions/glatt_miniglatt_granulation_library/structure_index.json (updated in 1.2): 32 records; every record cites its source (see its source fields). Main sources: see the file.
assets/reactions/glatt_miniglatt_granulation_library/templates.json (updated in 1.2): 278 records; every record cites its source (see its source fields). Main sources: nvlpubs.nist.gov; doi:10.3390/pharmaceutics11120662; doi:10.3390/pharmaceutics14122631; doi:10.1007/s11095-025-03855-x; doi:10.1016/j.ijpx.2023.100204. Licence notes found in the records: PUBLIC DOMAIN.
assets/reactions/ika_rv10_evaporation_library/templates.json (updated in 1.2): 81 records; every record cites its source (see its source fields). Main sources: pubchem.ncbi.nlm.nih.gov; webbook.nist.gov; nlm.nih.gov. Licence notes found in the records: CC0.
assets/reactions/magritek_spinsolve80_nmr_library/templates.json (updated in 1.2): 120 records; every record cites its source (see its source fields). Main sources: hmdb.ca; pubchem.ncbi.nlm.nih.gov.
assets/reactions/metrohm_omnis_acidbase_library/templates.json (updated in 1.2): 103 records; every record cites its source (see its source fields). Main sources: srd.nist.gov; raw.githubusercontent.com; tsapps.nist.gov; pubchem.ncbi.nlm.nih.gov. Licence notes found in the records: PUBLIC DOMAIN, CC0, CC BY NC.
assets/reactions/multiwave_7101_digestion_library/templates.json (updated in 1.2): 273 records; every record cites its source (see its source fields). Main sources: tsapps.nist.gov; epa.gov; pubchem.ncbi.nlm.nih.gov; webbook.nist.gov.
assets/reactions/reaction_templates.json (updated in 1.2): 103 records; every record cites its source (see its source fields). Main sources: digitalcommons.njit.edu; srd.nist.gov; magritek.com; tsapps.nist.gov; doi:10.1111/php.12860）; doi:10.1063/1.555934（nist; doi:10.1007/s11356-019-06703-9，pmc6937227（cc; doi:10.3303/cet2291025（easymax/optimax. Licence notes found in the records: CC BY SA, CC BY NC ND.
assets/reactions/rigaku_miniflex600_xrd_library/templates.json (updated in 1.2): 86 records; every record cites its source (see its source fields). Main sources: rruff.net; pubchem.ncbi.nlm.nih.gov; crystallography.net; doi:10.1007/s002690050246; doi:10.1107/s0108768103009017; doi:10.1103/physrevb.59.750; doi:10.1107/s0567740878005907. Licence notes found in the records: CC0.
assets/reactions/substances.json (updated in 1.2): 201 records; every record cites its source (see its source fields). Main sources: see the file.
assets/reactions/thermo_process11_extrusion_library/templates.json (updated in 1.2): 107 records; every record cites its source (see its source fields). Main sources: ebi.ac.uk; jefc.scholasticahq.com; strathprints.strath.ac.uk; doi:10.3390/pharmaceutics16030301; doi:10.3390/polym14061108; doi:10.3390/polym14030495; doi:10.3390/pharmaceutics10030132. Licence notes found in the records: COPYRIGHT, NO OPEN LICENCE, UNKNOWN LICENCE, CC BY NC ND.

Data added or updated in release 1.3.0

Release 1.3.0 (2026-10-17) added or extended template libraries. Every record in these files cites its source in its own source fields; where a source is not permissively licensed (CC BY-SA, CC BY-NC / NC-ND, publisher rights reserved or no stated licence), the record carries a licence flag. Each line below summarises one file.

assets/reactions/agilent_1260infinity_sfc_retention_library/sfc_retention_library.json (added in 1.3.0): 107 records; every record cites its source (see its source fields). Main sources: webbook.nist.gov; doi:10.5281/zenodo.12707608; doi:10.5281/zenodo.14651083; doi:10.1021/acs.analchem.4c01811; doi:10.1021/acs.analchem.4c05176. Licence notes found in the records: PUBLIC DOMAIN, COPYRIGHT.
assets/reactions/camag_tlcscanner_tlc_library/templates.json (added in 1.3.0): 345 records; every record cites its source (see its source fields). Main sources: github.com; webbook.nist.gov; pubchem.ncbi.nlm.nih.gov. Licence notes found in the records: COPYRIGHT, PUBLIC DOMAIN.
assets/reactions/eco_ncld822_nox_library/templates.json (added in 1.3.0): 79 records; every record cites its source (see its source fields). Main sources: tsapps.nist.gov; acp.copernicus.org; ntrs.nasa.gov; henrys-law.org; doi:10.5194/acp-7-2691-2007; doi:10.5194/acp-4-1461-2004; doi:10.5194/acp-23-10901-2023. Licence notes found in the records: COPYRIGHT, PUBLIC DOMAIN, CC0.
assets/reactions/sciex_pa800_mobility_library/templates.json (added in 1.3.0): 427 records; every record cites its source (see its source fields). Main sources: raw.githubusercontent.com; pubchem.ncbi.nlm.nih.gov. Licence notes found in the records: PUBLIC DOMAIN.
assets/reactions/wyatt_eclipseaf4_fractionation_library/templates.json (added in 1.3.0): 67 records; every record cites its source (see its source fields). Main sources: pmc.ncbi.nlm.nih.gov; tsapps.nist.gov; biologicalproceduresonline.biomedcentral.com; wyatt.com; doi:10.1529/biophysj.104.047746; doi:10.1007/s12575-009-9008-x. Licence notes found in the records: COPYRIGHT, PUBLIC DOMAIN.