Commit e6390318 authored by Emma Schymanski's avatar Emma Schymanski
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Updated S80 PFASGLUEGE

Added ESI2, which meant lots of new substances ...
parent 12e64a2e
......@@ -79,7 +79,7 @@ https://zenodo.org/record/4587356/files/LUXPHARMA_InChIKeys.txt S76 | LUXPHARMA
https://zenodo.org/record/4660126/files/FCCdb_v5_InChIKeys.txt S77 | FCCDB | Food Contact Chemicals Database v5.0 "The Food Contact Chemicals database (FCCdb, DOI: 10.5281/zenodo.3240108) is a compilation of information on over 12,000 intentionally added food contact chemicals extracted from publicly available sources such as legislation or industry inventories for different types of food contact materials and selected sources of hazard information, as described by Groh et al. 2021 (see DOI: 10.1016/j.envint.2020.106225). Structural information for ~6000 entries where clear mappings could be found was added by P. Chirsir into FCCdb Version 5, prior to hosting it on the NORMAN Suspect List Exchange (see Dataset DOI: 10.5281/zenodo.4625495). Further detailed descriptions for each sub-category in the classification tree can be found in the ReadMe tab of the FCCdb spreadsheet file, or in the respective sub-category tooltips ('?' boxes)." Food yes high work in progress
https://zenodo.org/record/4746158/files/SLUPESTTPS_InChIKeys.txt "S78 | SLUPESTTPS | Pesticides and TPs from SLU, Sweden" "Suspect list of pesticides and pesticide transformation products (TPs) from SLU, created based on Sweden's national monitoring program and the pesticide properties database (PPDB) described in Frank Menger et al (2021) DOI: 10.1021/acs.est.1c00466. Dataset DOI: 10.5281/zenodo.4687924" TPs yes high Done
https://zenodo.org/record/4744929/files/UACCSCEC_InChIKeys.txt S79 | UACCSCEC | Collision Cross Section (CCS) Library from UAntwerp A library containing the collision cross section (CCS) values of 311 adducts of 148 contaminants of emerging concern (CECs) and their metabolites measured with drift tube ion mobility high resolution mass spectrometry (in positive and negative ionization modes with N2 as drift gas) as described in Belova et al (2021) DOI: 10.1021/acs.analchem.1c00142. Dataset DOI: 10.5281/zenodo.4704648 CCS|Expt|TPs|Use yes high Done
https://zenodo.org/record/5029174/files/PFASGLUEGE_InChIKeys.txt S80 | PFASGLUEGE | Overview of PFAS Uses An overview of the uses of per- and polyfluoroalkyl substances (PFAS) from Gluege et al (2020) DOI: 10.1039/D0EM00291G. Dataset DOI: 10.5281/zenodo.5029173 PFAS|Use yes high Use information here: https://zenodo.org/record/5029174/files/ESI3_all_uses_wStruct.csv
https://zenodo.org/record/5883217/files/PFASGLUEGE_InChIKeys.txt S80 | PFASGLUEGE | Overview of PFAS Uses An overview of the uses of per- and polyfluoroalkyl substances (PFAS) from Gluege et al (2020) DOI: 10.1039/D0EM00291G. Dataset DOI: 10.5281/zenodo.5029173 PFAS|Use yes high Use information here: https://zenodo.org/record/5029174/files/ESI3_all_uses_wStruct.csv
https://zenodo.org/record/5395357/files/S81_THSTPS_InChIKeys.txt S81 | THSTPS | Thirdhand Smoke Specific Metabolites "A list of thirdhand smoke (THS) specific metabolites (TPs) contributed by Carla Merino, Noelia Ramirez and colleagues, URV, Spain. Dataset DOI: 10.5281/zenodo.5394629" Smoke|TPs yes high work in progress
https://zenodo.org/record/5500132/files/EAWAGPMT_InChIKeys.txt S82 | EAWAGPMT | PMT Suspect List from Eawag "A PMT suspect screening list containing >1100 entries from Kiefer et al (2021), DOI: 10.1016/j.watres.2021.116994. Dataset DOI: 10.5281/zenodo.5500131" PMT no med contains some reference information
https://zenodo.org/record/5720185/files/CCL5_InChIKeys.txt S83 | CCL5 | Contaminant Candidate List CCL 5 (Draft) "The CCL 5 is a (currently draft) list of contaminants that are currently not subject to any proposed or promulgated US primary drinking water regulations, but are known or anticipated to occur in public water systems. Microcystins are listed in S85. From: https://www.epa.gov/ccl/contaminant-candidate-list-5-ccl-5. Dataset DOI: 10.5281/zenodo.5533801" DBP yes med to do
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......@@ -82,7 +82,7 @@ https://zenodo.org/record/4587356/files/LUXPHARMA.csv S76_LUXPHARMA S76.0.1.0 6-
https://zenodo.org/record/4660126/files/FCCdb_FINAL_LIST_v5_wStructures.csv S77_FCCDB S77.0.1.1 2-Apr-21 10.5281/zenodo.4625495 https://www.norman-network.com/nds/SLE/ SMILES InChIKey InChI Name|CAS number or CFSAN id 10.1016/j.envint.2020.106225|10.5281/zenodo.4296944
https://zenodo.org/record/4746158/files/SLUPestTPs_suspects.csv S78_SLUPESTTPS S78.0.1.2 10-May-21 10.5281/zenodo.4687924 https://www.norman-network.com/nds/SLE/ SMILES_curated InChIKey InChI Systematic_name|Substance_name_in_PPDB|CAS_RN 10.1021/acs.est.1c00466
https://zenodo.org/record/4744929/files/UACCSCEC_ac1c00142_si_002_TS-5.csv S79_UACCSCEC S79.0.1.2 10-May-21 10.5281/zenodo.4704648 https://www.norman-network.com/nds/SLE/ SMILES InChIKey InChI Name|Abbreviation 10.1021/acs.analchem.1c00142
https://zenodo.org/record/5029174/files/PFASGLUEGE_Substances.csv S80_PFASGLUEGE S80.0.1.0 25-Jun-21 10.5281/zenodo.5029173 https://www.norman-network.com/nds/SLE/ Substance_ID SMILES InChIKey InChI Name 10.1039/D0EM00291G
https://zenodo.org/record/5883217/files/PFASGLUEGE_Substances_wESI2.csv S80_PFASGLUEGE S80.0.2.0 20-Jan-22 10.5281/zenodo.5029173 https://www.norman-network.com/nds/SLE/ Substance_ID SMILES InChIKey InChI Name 10.1039/D0EM00291G
https://zenodo.org/record/5395357/files/S81_THSTPS_20210831.csv S81_THSTPS S81.0.1.1 2-Sep-21 10.5281/zenodo.5394629 https://www.norman-network.com/nds/SLE/ SMILES InChIKey InChI Name|IUPAC_Name
https://zenodo.org/record/5500132/files/EAWAGPMT_SuspectList_Kiefer_et_al2021.csv S82_EAWAGPMT S82.0.1.0 10-Sep-21 10.5281/zenodo.5500131 https://www.norman-network.com/nds/SLE/ MS_ready_SMILES MS_ready_InChIKey InChI Name 10.1016/j.watres.2021.116994
https://zenodo.org/record/5720185/files/CCL5.csv S83_CCL5 S83.0.1.1 23-Nov-21 10.5281/zenodo.5533801 https://www.norman-network.com/nds/SLE/ SMILES InChIKey InChI Name|Synonym
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