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

被引：103

作者：

Wohlgemuth, Gert ^{[1
]}

Haldiya, Pradeep Kumar ^{[1
]}

Willighagen, Egon ^{[2
]}

Kind, Tobias ^{[1
]}

Fiehn, Oliver ^{[1
]}

机构：

[1] Univ Calif Davis, Genome Ctr, Davis, CA 95616 USA

[2] Uppsala Univ, Dept Pharmaceut Sci, Uppsala, Sweden

来源：

BIOINFORMATICS | 2010年 / 26卷 / 20期

基金：

美国国家卫生研究院;

关键词：

D O I：

10.1093/bioinformatics/btq476

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

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.

引用

页码：2647 / 2648

页数：2

共 5 条

[1] How Large Is the Metabolome? A Critical Analysis of Data Exchange Practices in Chemistry [J].

Kind, Tobias ;

Scholz, Martin ;

Fiehn, Oliver .

PLOS ONE, 2009, 4 (05)

[2] Consolidating metabolite identifiers to enable contextual and multi-platform metabolomics data analysis [J].

Redestig, Henning ;

Kusano, Miyako ;

Fukushima, Atsushi ;

Matsuda, Fumio ;

Saito, Kazuki ;

Arita, Masanori .

BMC BIOINFORMATICS, 2010, 11

[3]

Sitzmann M, 2009, NCI CADD CHEM IDENTI

[4] Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression [J].

Sreekumar, Arun ;

Poisson, Laila M. ;

Rajendiran, Thekkelnaycke M. ;

Khan, Amjad P. ;

Cao, Qi ;

Yu, Jindan ;

Laxman, Bharathi ;

Mehra, Rohit ;

Lonigro, Robert J. ;

Li, Yong ;

Nyati, Mukesh K. ;

Ahsan, Aarif ;

Kalyana-Sundaram, Shanker ;

Han, Bo ;

Cao, Xuhong ;

Byun, Jaeman ;

Omenn, Gilbert S. ;

Ghosh, Debashis ;

Pennathur, Subramaniam ;

Alexander, Danny C. ;

Berger, Alvin ;

Shuster, Jeffrey R. ;

Wei, John T. ;

Varambally, Sooryanarayana ;

Beecher, Christopher ;

Chinnaiyan, Arul M. .

NATURE, 2009, 457 (7231) :910-914

[5]

Sumner LW, 2007, METABOLOMICS, V3, P211, DOI 10.1007/s11306-007-0082-2

← 1 →