The Chemical Translation Service—a web-based tool to improve standardization of metabolomic reports
作者： G. Wohlgemuth , P. K. Haldiya , E. Willighagen , T. Kind , O. Fiehn
DOI: 10.1093/BIOINFORMATICS/BTQ476
关键词: Human Metabolome Database 、 Computer science 、 Synonym (database) 、 Metabolomics 、 Chemical nomenclature 、 World Wide Web 、 Information retrieval 、 MEDLINE 、 KEGG 、 Web application
摘要: Metabolomic publications and databases use different database identifiers or even trivial names which disable queries across between studies. The best way to annotate metabolites is by chemical structures, encoded the International Chemical Identifier code (InChI) InChIKey. We have implemented a web-based Translation Service that performs batch conversions of most common compound identifiers, including CAS, CHEBI, formulas, Human Metabolome Database HMDB, InChI, InChIKey, IUPAC name, KEGG, LipidMaps, Pub-Chem CID+SID, SMILES, synonym names. Batch conversion downloads 1,410 CIDs are performed in 2.5 minutes. Structures automatically displayed.
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