S74 | REFTPS | Transformation Products and Reactions from Literature

This dataset is designed to provide an entry point for users to contribute transformation products and reactions documented in the literature for addition to the NORMAN SLE and PubChem Transformations section. Dataset DOI: 10.5281/zenodo.4318838.

Change logs and version tracking at the ECI GitLab site.

Change log: v0.0.2 added InChIKey file. v0.1.0 added new reactions from Anca Baesu and DTXSIDs. v0.2.0 added PFAS TPs from Parviel Chirsir. v0.2.1 more PFAS TPs from Parviel. v0.3.0 Emma added HMMM TPs; v0.3.1 updated references and added new CIDs; added new MS/MS file. v0.4.0 new PFAS TPs plus MS/MS and NMR. v0.4.1 new CID added, plus CID 67543 updated to 14571268. v0.5.0 new 8:2 FT TPs plus annotation data; new structures. v0.5.1 added new CIDs. v0.5.2 added 2:2 to 6:2 FT TPs, updated ref for Bugsel. v0.5.3: added new CIDs. v0.6.0 added new structures. v0.7.0 added more new structures. v 0.7.1: updated CIDs in substances, fixed PFHpA mapping in transformations (some were mismapped to CID 67819). v 0.7.2: updated Biosystem description for many records. v0.8.0: updated CID 163201609 => 166001338, adjusted last 4 MS/MS, added Barisci AOP transformations. v0.9.0 added new structures. v0.9.1 updated CIDs and added radical structures from deposition. v0.10.0 added new irgarol reaction; v0.10.1 added new CID. v0.11.0 added Avendano and Mabury transformations from Parviel. v0.12.0 added Washington MS/MS and Marjanovic MS/MS and reactions. v0.13.0 added Galaxolide transformation. v0.14.0 added Zweigle PFAS TPs with MSMS. v0.14.1 added new CIDs. v0.15.0 added antibiotic TPs from Paul Löffler, SLU, incl. entries with no CID. v0.15.1 added new CIDs. v0.16.0 added benzothiazole reactions. v0.17.0 added TooCOLD TPs from Rick. v0.18.0 added new TFA reactions. v0.19.0 added pak choi reactions, several with no CID. v0.19.1 added new CIDs. v0.20.0 added dimers from Li Ji. v0.20.1 added new CIDs. v0.21.0 added the EJ Weber PFAS libraries "EnvLib" and "MetaLib", curation by Parviel and Emma. Some new CIDs to come. v0.21.1: fixed char issues in substance & transformation files. v0.21.2 added new CIDs. v0.22.0 added "Class_parent" column to the substance deposition file to aid annotation. v0.23.0: added Parviel's zebrafish entries. v0.24.0: added Lingmin Jin, Shiyang Chen & Li Ji's atrazine data. v0.24.1: added new CIDs. v0.24.2 added new SMILES, IK and CID for simetryn-sulfanuride=> simetryn-thioperoxol. v25.0: new ADONA TP from Parviel's zebrafish. v25.1 added ADONA to substance file.