The Chemical Translation Service-a web-based tool to improve standardization of metabolomic reports

Gert Wohlgemuth; Pradeep Kumar Haldiya; Egon Willighagen; Tobias Kind; Oliver Fiehn

doi:10.1093/bioinformatics/btq476

The Chemical Translation Service-a web-based tool to improve standardization of metabolomic reports

Gert Wohlgemuth, Pradeep Kumar Haldiya, Egon Willighagen, Tobias Kind, Oliver Fiehn^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

Abstract

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, PubChem CID+SID, SMILES and chemical synonym names. Batch conversion downloads of 1410 CIDs are performed in 2.5 min. Structures are automatically displayed.

Original language	English
Pages (from-to)	2647-2648
Number of pages	2
Journal	Bioinformatics
Volume	26
Issue number	20
DOIs	https://doi.org/10.1093/bioinformatics/btq476
Publication status	Published - Oct 2010
Externally published	Yes

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10.1093/bioinformatics/btq476Licence: CC BY-NC

Cite this

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abstract = "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, PubChem CID+SID, SMILES and chemical synonym names. Batch conversion downloads of 1410 CIDs are performed in 2.5 min. Structures are automatically displayed.",

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