Web server suite for complex mixture analysis by covariance NMR
Web server suite for complex mixture analysis by covariance NMR
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DOI：
10.1002/mrc.2486
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发表时间：
2009-12-01
影响因子：
2
通讯作者：
Brueschweiler, Rafael
中科院分区：
文献类型：
--
作者：
Zhang, Fengli;Robinette, Steven L.;Brueschweiler, Rafael
生物样品的化学组成的阐明是系统生物学和代谢组学的主要焦点。它们的综合研究需要可靠，高效和自动化的方法来识别和量化潜在的代谢产物。由于核磁共振（NMR）光谱是分子信息的丰富来源，因此它在这项任务中具有独特的潜力。在这里，我们提出了一套公共网络服务器（http：spinportal.magnet.fsu.edu），称为科尔马，它有助于复杂的混合物分析NMR。科尔马门户网站目前由三个服务器组成：科尔马协方差从NMR输入数据集（如TOCSY谱）计算协方差NMR谱;科尔马DemixC方法将2D协方差TOCSY谱分解为非冗余1D横截面或迹线的简化集合，其属于单独的混合物组分;以及科尔马查询根据NMR谱数据库筛选迹线以识别单独的化合物。举例说明了这个Web服务器套件的效用复杂的混合物分析。版权所有（C）2009约翰威利父子有限公司
Elucidation of the chemical composition of biological samples is a main focus of systems biology and metabolomics. Their comprehensive study requires reliable, efficient, and automatable methods to identify and quantify the underlying metabolites. Because nuclear magnetic resonance (NMR) spectroscopy is a rich source of molecular information, it has a unique potential for this task. Here we present a suite of public web servers (http://spinportal.magnet.fsu.edu), termed COLMAR, which facilitates complex mixture analysis by NMR. The COLMAR web portal presently consists of three servers: COLMAR covariance calculates the covariance NMR spectrum from an NMR input dataset, such as a TOCSY spectrum; COLMAR DemixC method decomposes the 2D covariance TOCSY spectrum into a reduced set of nonredundant 1 D cross sections or traces, which belong to individual mixture components; and COLMAR query screens the traces against a NMR spectral database to identify individual compounds. Examples are presented that illustrate the utility of this web server suite for complex mixture analysis. Copyright (C) 2009 John Wiley & Sons, Ltd.