Updated CyanoMetDB

...with 2023 release

deposition/NORMAN_SLE_classification.txt

@@ -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/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/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/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

deposition/NORMAN_SLE_mappings.txt

@@ -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/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/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/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