Commit eb7cbe73 authored by Emma Schymanski's avatar Emma Schymanski
Browse files

Updated S0 & S2

S2: synonym update only.
S0: synonym update plus massive file update to latest version!
parent 32d1af4e
InChIKeyFile TreeTitle ToolTip TopicKeywords DetailedAnnotations Priority Note
https://zenodo.org/record/4249026/files/SusDat_InChIKeys_20200618.txt S00 | SUSDAT | Merged NORMAN Suspect List: SusDat "A merged list of >100,000 structures from the NORMAN Network Suspect List Exchange, available from https://www.norman-network.com/nds/susdat/. Compiled by Reza Aalizadeh, University of Athens, including RTI and toxicity values, support by Nikiforos Alygizakis, EI. Hazard and Exposure values provided by Stellan Fischer, KEMI. Dataset DOI:10.5281/zenodo.2664077" Pred|Expt yes med High profile list but challenging; summarized collection of all others
https://zenodo.org/record/5871701/files/SusDat_InChIKeys_20220118.txt S00 | SUSDAT | Merged NORMAN Suspect List: SusDat "A merged list of >100,000 structures from the NORMAN Network Suspect List Exchange, available from https://www.norman-network.com/nds/susdat/. Compiled by Reza Aalizadeh, University of Athens, including RTI and toxicity values, support by Nikiforos Alygizakis, EI. Hazard and Exposure values provided by Stellan Fischer, KEMI. Dataset DOI:10.5281/zenodo.2664077" Pred|Expt yes med High profile list but challenging; summarized collection of all others
https://zenodo.org/record/3247682/files/MassBankEU_InChIKeys_17062019.txt S01 | MASSBANK | NORMAN Compounds in MassBank EU "A list of NORMAN contributions to MassBank.EU (www.massbank.eu), typically processed with RMassBank (Stravs et al. 2013, DOI: 10.1002/jms.3131). Dataset DOI: 10.5281/zenodo.2621390" MS yes med Annotation via MassBankEU directly
https://zenodo.org/record/3544809/files/STOFF-IDENT_06092017_InChIKeys.txt S02 | STOFFIDENT | HSWT/LfU STOFF-IDENT Database of Water-Relevant Substances The STOFF-IDENT database enables the search for exact masses from target or unknown lists and the automatic use of a Retention Time Index. See https://www.lfu.bayern.de/stoffident/#!home (single search for free; batch search after free registration). Dataset DOI: 10.5281/zenodo.2621451 Expo|Pred "yes, but" med "Original files have richer information, would have to re-extract. Large & challenging list"
https://zenodo.org/record/3723469/files/S3_NORMANCT15_merged_InChIKeys.txt S03 | NORMANCT15 | NORMAN Collaborative Trial Targets and Suspects "Collated lists of target and suspect chemicals identified in the NORMAN Collaborative Trial (Schymanski et al. 2015., DOI: 10.1007/s00216-015-8681-7). Dataset DOI: 10.5281/zenodo.2621478" Expt no low Experimental data available but very challenging to add
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Link_to_File ListAcronym Version Date ZenodoDOI URL RegID SMILES InChIKey InChI Synonym Comment ExtraDOIs NOTE: if multple columns exist they are pipe-separated (|). Author and description can be pulled from JSON-LD
Link_to_File ListAcronym Version Date ZenodoDOI PUBCHEM_EXT_DATASOURCE_URL PUBCHEM_EXT_DATASOURCE_REGID PUBCHEM_EXT_DATASOURCE_SMILES PUBCHEM_EXT_DATASOURCE_INCHIKEY PUBCHEM_EXT_DATASOURCE_INCHI PUBCHEM_EXT_DATASOURCE_SYNONYM PUBCHEM_SUBSTANCE_COMMENT ExtraDOIs NOTE: if multple columns exist they are pipe-separated (|)
https://zenodo.org/record/4558070/files/susdat_2020-06-18-123341_20210223.csv S0_SUSDAT S0.0.3.2 23-Feb-21 10.5281/zenodo.2664077 https://www.norman-network.com/nds/SLE/ Norman_SusDat_ID SMILES StdInChIKey Name|CAS_RN|Norman_SusDat_ID
https://zenodo.org/record/5871701/files/susdat_2022-01-18-104316.csv S0_SUSDAT S0.0.4.0 18-Jan-22 10.5281/zenodo.2664077 https://www.norman-network.com/nds/SLE/ Norman_SusDat_ID SMILES StdInChIKey Name|CAS_RN|Norman_SusDat_ID
https://zenodo.org/record/3365550/files/UFZWANATARG_11082019.csv S53_UFZWANATARG S53.0.1.0 11-Aug-19 10.5281/zenodo.3365550 https://www.norman-network.com/nds/SLE/ SMILES InChIKey Name|IUPAC_NAME LC_or_GC
https://zenodo.org/record/3248994/files/EFSAPRI_212List_18062019.csv S54_EFSAPRI S54.0.1.0 18-Jun-19 10.5281/zenodo.3248994 https://www.norman-network.com/nds/SLE/ SMILES StdInChIKey Name
https://zenodo.org/record/3248884/files/GREEKPHARMA_18062019.csv S57_GREEKPHARMA S57.0.1.0 18-Jun-19 10.5281/zenodo.3248884 https://www.norman-network.com/nds/SLE/ SMILES StdInChIKey Name Class
......@@ -59,7 +59,7 @@ https://zenodo.org/record/2621917/files/Bade_etal_544Compounds_wInChIs_DTXSIDs.c
https://zenodo.org/record/3544805/files/PFAS_KEMI_StructOnly_25072017.csv S14_KEMIPFAS S14.0.1.1 1-Feb-17 10.5281/zenodo.3544805 https://www.norman-network.com/nds/SLE/ SMILES INCHIKEY PREFERRED_NAME|IUPAC_NAME|CASRN|CASno|ECno|Name KEMI Report 7/15
https://zenodo.org/record/2621479/files/Targ_Sus_NT-wID_GC_final_31102016_wDTXSIDs.csv S3_NORMANCT15_GC S3.0.1.0 31-Oct-16 10.5281/zenodo.2621479 https://www.norman-network.com/nds/SLE/ SMILES StdInChIKey Name|CAS 10.1007/s00216-015-8681-7
https://zenodo.org/record/2621479/files/Targ_Sus_NT-wID_LC_final_31102016_wDTXSIDs.csv S3_NORMANCT15_LC S3.0.1.0 31-Oct-16 10.5281/zenodo.2621479 https://www.norman-network.com/nds/SLE/ SMILES StdInChIKey Name|CAS 10.1007/s00216-015-8681-7
https://zenodo.org/record/3900133/files/STOFF-IDENT_Cmpds_06092017.csv S2_STOFFIDENT S2.0.1.2 6-Sep-17 10.5281/zenodo.2621451 https://www.norman-network.com/nds/SLE/ SMILES InChIKey Name|CAS
https://zenodo.org/record/5871663/files/STOFF-IDENT_Cmpds_06092017.csv S2_STOFFIDENT S2.0.1.4 6-Sep-17 10.5281/zenodo.2621451 https://www.norman-network.com/nds/SLE/ SMILES InChIKey Name|CAS
https://zenodo.org/record/3547224/files/S59_Natural_Products_Insecticides_v2.csv S59_NPINSECT S59.0.2.0 19-Nov-19 10.5281/zenodo.3547224 https://www.norman-network.com/nds/SLE/ Identifier MS_Ready_SMILES StdInChIKey Name|CAS|Synonyms
https://zenodo.org/record/3766352/files/S60_SWISSPEST19_25042020.csv S60_SWISSPEST19 S60.0.1.1 17-Nov-19 10.5281/zenodo.3544760 https://www.norman-network.com/nds/SLE/ SMILES_MS_Ready InChIKey Name|Synonym|CAS_RN 10.1016/j.watres.2019.114972
https://zenodo.org/record/3549934/files/Surfactant_Suspects_Schymanski_etal_2014_wStruct.csv S7_EAWAGSURF S7.0.2.0 21-Nov-19 10.5281/zenodo.3549934 https://www.norman-network.com/nds/SLE/ SMILES InChIKeys SurfactantCode|Name 10.1021/es4044374
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