National High Magnetic Field Laboratory, Florida State University, Tallahassee, FL 32310, USA.
Magn Reson Chem. 2009 Dec;47 Suppl 1(Suppl 1):S118-22. doi: 10.1002/mrc.2486.
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 1D 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.
阐明生物样本的化学成分是系统生物学和代谢组学的主要关注点。为了全面研究这些成分，需要可靠、高效和自动化的方法来鉴定和定量潜在代谢物。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，我们介绍了一套名为 COLMAR 的公共网络服务器（http://spinportal.magnet.fsu.edu），它通过 NMR 促进复杂混合物的分析。COLMAR 网络门户目前由三个服务器组成：COLMAR covariance 从 NMR 输入数据集（如 TOCSY 光谱）计算协方差 NMR 光谱；COLMAR DemixC 方法将二维协方差 TOCSY 光谱分解为一组减少的非冗余一维截面或迹线，这些迹线属于各个混合物成分；COLMAR query 则根据 NMR 光谱数据库筛选迹线以识别各个化合物。本文提供了一些示例，说明了该网络服务器套件在复杂混合物分析中的实用性。
