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Commit 79c09e65 authored by Emma Schymanski's avatar Emma Schymanski
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Updated CyanoMetDB 

...with 2023 release
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deposition/NORMAN_SLE_classification.txt
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...@@ -74,7 +74,7 @@ https://zenodo.org/record/7305138/files/HBM4EU_CECscreen_DB_InChIKeys_v3.1.txt S ...@@ -74,7 +74,7 @@ https://zenodo.org/record/7305138/files/HBM4EU_CECscreen_DB_InChIKeys_v3.1.txt S
https://zenodo.org/record/3955665/files/NTUPHTW_InChIKeys.txt S72 | NTUPHTW | Pharmaceutically Active Substances from National Taiwan University "A suspect list based on Agilent PCDLs containing pharmaceutically active substances from the College of Public Health, National Taiwan University, kindly provided by Wen-Ling Chen, details in Chen et al (2021) DOI: 10.1016/j.scitotenv.2020.141519. Dataset DOI: 10.5281/zenodo.3955664" https://doi.org/10.5281/zenodo.3955664 Pharma|Vet yes done Done https://zenodo.org/record/3955665/files/NTUPHTW_InChIKeys.txt S72 | NTUPHTW | Pharmaceutically Active Substances from National Taiwan University "A suspect list based on Agilent PCDLs containing pharmaceutically active substances from the College of Public Health, National Taiwan University, kindly provided by Wen-Ling Chen, details in Chen et al (2021) DOI: 10.1016/j.scitotenv.2020.141519. Dataset DOI: 10.5281/zenodo.3955664" https://doi.org/10.5281/zenodo.3955664 Pharma|Vet yes done Done
https://zenodo.org/record/4247792/files/MetXBioDB_InChIKeys.txt S73 | METXBIODB | Metabolite Reaction Database from BioTransformer "The Metabolite Reaction Database, MetXBioDB, is a biotransformation database used to improve the knowledge- and machine learning-based systems of BioTransformer (http://biotransformer.ca/) by Djoumbou-Feunang et al (2019), DOI: 10.1186/s13321-018-0324-5. Dataset DOI: 10.5281/zenodo.4056560" https://doi.org/10.5281/zenodo.4056560 TPs yes high Done https://zenodo.org/record/4247792/files/MetXBioDB_InChIKeys.txt S73 | METXBIODB | Metabolite Reaction Database from BioTransformer "The Metabolite Reaction Database, MetXBioDB, is a biotransformation database used to improve the knowledge- and machine learning-based systems of BioTransformer (http://biotransformer.ca/) by Djoumbou-Feunang et al (2019), DOI: 10.1186/s13321-018-0324-5. Dataset DOI: 10.5281/zenodo.4056560" https://doi.org/10.5281/zenodo.4056560 TPs yes high Done
https://zenodo.org/record/7781622/files/S74_REFTPS_InChIKeys.txt 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 https://doi.org/10.5281/zenodo.4318838 TPs no med work in progress https://zenodo.org/record/7781622/files/S74_REFTPS_InChIKeys.txt 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 https://doi.org/10.5281/zenodo.4318838 TPs no med work in progress
https://zenodo.org/record/4562688/files/CyanoMetDB_v02_InChIKeys.txt S75 | CyanoMetDB | Comprehensive database of secondary metabolites from cyanobacteria "CyanoMetDB is a comprehensive database of secondary metabolites from cyanobacteria manually curated from primary references described in Jones et al (2021), DOI: 10.1016/j.watres.2021.117017. Dataset DOI: 10.5281/zenodo.4551528" https://doi.org/10.5281/zenodo.4551528 NP|Lit|Toxins yes high Done https://zenodo.org/record/7922070/files/CyanoMetDB_v02_2023_InChIKeys.txt S75 | CyanoMetDB | Comprehensive database of secondary metabolites from cyanobacteria "CyanoMetDB is a comprehensive database of secondary metabolites from cyanobacteria manually curated from primary references described in Jones et al (2021), DOI: 10.1016/j.watres.2021.117017. Latest update: May 2023. Dataset DOI: 10.5281/zenodo.4551528" https://doi.org/10.5281/zenodo.4551528 NP|Lit|Toxins yes high Done
https://zenodo.org/record/4587356/files/LUXPHARMA_InChIKeys.txt S76 | LUXPHARMA | Pharmaceuticals Marketed in Luxembourg "Pharmaceuticals marketed in Luxembourg, as published by d'Gesondheetskeess (CNS, la caisse nationale de sante, www.cns.lu), mapped by name to structures using CompTox by R. Singh et al. (in prep.). List downloaded from https://cns.public.lu/en/legislations/textes-coordonnes/liste-med-comm.html. Dataset DOI: 10.5281/zenodo.4587355" https://doi.org/10.5281/zenodo.4587355 Pharma no med Done https://zenodo.org/record/4587356/files/LUXPHARMA_InChIKeys.txt S76 | LUXPHARMA | Pharmaceuticals Marketed in Luxembourg "Pharmaceuticals marketed in Luxembourg, as published by d'Gesondheetskeess (CNS, la caisse nationale de sante, www.cns.lu), mapped by name to structures using CompTox by R. Singh et al. (in prep.). List downloaded from https://cns.public.lu/en/legislations/textes-coordonnes/liste-med-comm.html. Dataset DOI: 10.5281/zenodo.4587355" https://doi.org/10.5281/zenodo.4587355 Pharma no med Done
https://zenodo.org/record/7304977/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)." https://doi.org/10.5281/zenodo.4625495 Food yes high work in progress https://zenodo.org/record/7304977/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)." https://doi.org/10.5281/zenodo.4625495 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" https://doi.org/10.5281/zenodo.4687924 TPs yes high Done 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" https://doi.org/10.5281/zenodo.4687924 TPs yes high Done
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deposition/NORMAN_SLE_classification.xlsx
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deposition/NORMAN_SLE_mappings.txt
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...@@ -77,7 +77,7 @@ https://zenodo.org/record/7305138/files/HBM4EU_CECscreen_DB_v3.1.csv S71_CECSCRE ...@@ -77,7 +77,7 @@ https://zenodo.org/record/7305138/files/HBM4EU_CECscreen_DB_v3.1.csv S71_CECSCRE
https://zenodo.org/record/3955665/files/NTUPHTW_20200708.csv S72_NTUPHTW S72.0.1.0 22-Jul-20 10.5281/zenodo.3955664 https://www.norman-network.com/nds/SLE/ SMILES InChIKey Name|IUPAC_Name|CAS 10.1016/j.scitotenv.2020.141519 FALSE https://zenodo.org/record/3955665/files/NTUPHTW_20200708.csv S72_NTUPHTW S72.0.1.0 22-Jul-20 10.5281/zenodo.3955664 https://www.norman-network.com/nds/SLE/ SMILES InChIKey Name|IUPAC_Name|CAS 10.1016/j.scitotenv.2020.141519 FALSE
https://zenodo.org/record/4247792/files/MetXBioDB_substances.csv S73_METXBIODB S73.0.1.3 5-Nov-20 10.5281/zenodo.4056560 https://www.norman-network.com/nds/SLE/ SMILES InChIKey InChI Name|Synonym|Synonym2 10.1186/s13321-016-0115-9/ FALSE https://zenodo.org/record/4247792/files/MetXBioDB_substances.csv S73_METXBIODB S73.0.1.3 5-Nov-20 10.5281/zenodo.4056560 https://www.norman-network.com/nds/SLE/ SMILES InChIKey InChI Name|Synonym|Synonym2 10.1186/s13321-016-0115-9/ FALSE
https://zenodo.org/record/7781622/files/S74_REFTPS_Substances.csv S74_REFTPS S74.0.12.0 29-Mar-23 10.5281/zenodo.4318838 https://www.norman-network.com/nds/SLE/ SMILES InChIKey Name|Synonym TRUE https://zenodo.org/record/7781622/files/S74_REFTPS_Substances.csv S74_REFTPS S74.0.12.0 29-Mar-23 10.5281/zenodo.4318838 https://www.norman-network.com/nds/SLE/ SMILES InChIKey Name|Synonym TRUE
https://zenodo.org/record/4562688/files/CyanoMetDB_WR_Feb2021.csv S75_CYANOMETDB S75.0.1.1 25-Feb-21 10.5281/zenodo.4551528 https://www.norman-network.com/nds/SLE/ CyanoMetDB_Identifier SMILES InChlKey InChI CompoundName_CSV 10.1101/2020.04.16.038703 | 10.1016/j.watres.2021.117017 TRUE removed Synonyms and IUPAC_name from synonym mapping https://zenodo.org/record/7922070/files/CyanoMetDB_v02_2023.csv S75_CYANOMETDB S75.0.2.0 10-May-23 10.5281/zenodo.4551528 https://www.norman-network.com/nds/SLE/ CyanoMetDB_Identifier SMILES InChlKey InChI CompoundName 10.1101/2020.04.16.038703 | 10.1016/j.watres.2021.117017 TRUE removed Synonyms and IUPAC_name from synonym mapping
https://zenodo.org/record/4587356/files/LUXPHARMA.csv S76_LUXPHARMA S76.0.1.0 6-Mar-21 10.5281/zenodo.4587355 https://www.norman-network.com/nds/SLE/ SMILES INCHIKEY INCHI_STRING CNS_Numero_National|INPUT|PREFERRED_NAME FALSE https://zenodo.org/record/4587356/files/LUXPHARMA.csv S76_LUXPHARMA S76.0.1.0 6-Mar-21 10.5281/zenodo.4587355 https://www.norman-network.com/nds/SLE/ SMILES INCHIKEY INCHI_STRING CNS_Numero_National|INPUT|PREFERRED_NAME FALSE
https://zenodo.org/record/7304977/files/S77_FCCdb_FINAL_LIST_v5_wStructures.csv S77_FCCDB S77.0.1.2 8-Nov-22 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 FALSE https://zenodo.org/record/7304977/files/S77_FCCdb_FINAL_LIST_v5_wStructures.csv S77_FCCDB S77.0.1.2 8-Nov-22 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 FALSE
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 TRUE 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 TRUE
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deposition/NORMAN_SLE_mappings.xlsx
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