TY - JOUR
T1 - The Chemical Translation Service-a web-based tool to improve standardization of metabolomic reports
AU - Wohlgemuth, Gert
AU - Haldiya, Pradeep Kumar
AU - Willighagen, Egon
AU - Kind, Tobias
AU - Fiehn, Oliver
PY - 2010/10
Y1 - 2010/10
N2 - 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.
AB - 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.
U2 - 10.1093/bioinformatics/btq476
DO - 10.1093/bioinformatics/btq476
M3 - Article
SN - 1367-4803
VL - 26
SP - 2647
EP - 2648
JO - Bioinformatics
JF - Bioinformatics
IS - 20
ER -