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The Chemical Translation Service (CTS): a web-based tool to improve standardization of metabolomic reports
University of California Davis.
University of California Davis.
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmaceutical Biosciences. (Wikberg group)
University of California Davis.
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2010 (English)In: Bioinformatics, ISSN 1367-4803, E-ISSN 1367-4811, Vol. 26, no 20, 2647-2648 p.Article in journal (Refereed) Published
Abstract [en]

Metabolomic publications and databases use different database identifiers or even trivial names which disable queries across databases or between studies. The best way to annotate metabolites is by chemical structures, encoded by the International Chemical Identifier code (InChI) or InChIKey. We have implemented a web-based Chemical Translation Service that performs batch conversions of the most common compound identifiers, including CAS, CHEBI, compound formulas, Human Metabolome Database HMDB, InChI, InChIKey, IUPAC name, KEGG, LipidMaps, Pub-Chem CID+SID, SMILES, and chemical synonym names. Batch conversion downloads of 1,410 CIDs are performed in 2.5 minutes. Structures are automatically displayed.

Place, publisher, year, edition, pages
2010. Vol. 26, no 20, 2647-2648 p.
Keyword [en]
metabolomics
National Category
Bioinformatics and Systems Biology
Research subject
Analytical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-130756DOI: 10.1093/bioinformatics/btq476ISI: 000282749700031PubMedID: 20829444OAI: oai:DiVA.org:uu-130756DiVA: diva2:351008
Available from: 2010-09-12 Created: 2010-09-12 Last updated: 2017-12-12Bibliographically approved

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Willighagen, Egon

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