Commit 12e64a2e authored by Emma Schymanski's avatar Emma Schymanski
Browse files

Update S0

Fixing one erroneous SMILES, hopefully parser error is solved now...
parent eb7cbe73
InChIKeyFile TreeTitle ToolTip TopicKeywords DetailedAnnotations Priority Note
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/5873975/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
......
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/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/5873975/files/susdat_2022-01-18-104316.csv S0_SUSDAT S0.0.4.1 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
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment