The Chemical Translation Service--a web-based tool to improve standardization of metabolomic reports.
The Chemical Translation Service--a web-based tool to improve standardization of metabolomic reports.
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DOI：
10.1093/bioinformatics/btq476
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发表时间：
2010-10-15
期刊：
影响因子：
--
通讯作者：
Fiehn O
中科院分区：
文献类型：
--
作者：
Wohlgemuth G;Haldiya PK;Willighagen E;Kind T;Fiehn O
总结：代谢组学出版物和数据库使用不同的数据库标识符，甚至是琐碎的名称，这会导致数据库之间或研究之间的查询无法进行。注释代谢物的最佳方法是通过化学结构，由国际化学标识符代码（InChI）或InChIKey编码。我们已经实现了一个基于Web的化学翻译服务，可以对最常见的化合物标识符进行批量转换，包括CAS，CHEBI，化合物公式，人类代谢组数据库HMDB，InChI，InChIKey，IUPAC名称，KEGG，LipidMaps，PubChem CID+SID，SMILES和化学同义词名称。批量转换下载1410 CID在2.5分钟内完成。结构自动显示。实现：软件用Groovy和JAVA实现，Web前端用GRAILS实现，使用的数据库是PostgreSQL。可用性：源代码和在线Web界面是免费提供的。化学翻译服务（CTS）：http://cts.fiehnlab.ucdavis.edu联系方式：ofiehn@ucdavis.edu
Summary: 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. Implementation: The software was implemented in Groovy and JAVA, the web frontend was implemented in GRAILS and the database used was PostgreSQL. Availability: The source code and an online web interface are freely available. Chemical Translation Service (CTS): http://cts.fiehnlab.ucdavis.edu Contact: ofiehn@ucdavis.edu
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影响因子：
64.8
作者：
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.
通讯作者：
Chinnaiyan, Arul M.
影响因子：
3
作者：
Redestig H;Kusano M;Fukushima A;Matsuda F;Saito K;Arita M
通讯作者：
Arita M
影响因子：
3.7
作者：
Kind T;Scholz M;Fiehn O
通讯作者：
Fiehn O
影响因子：
3.6
作者：
Sumner, Lloyd W.;Amberg, Alexander;Viant, Mark R.
通讯作者：
Viant, Mark R.