Web server suite for complex mixture analysis by covariance NMR

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) spectroscop...

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Bibliographic Details
Published in:Magnetic resonance in chemistry 2009-12, Vol.47 (S1), p.S118-S122
Main Authors: Zhang, Fengli, Robinette, Steven L., Bruschweiler-Li, Lei, Brüschweiler, Rafael
Format: Article
Language:English
Subjects:
Automation
Biomarkers - blood
Biomarkers - urine
COLMAR web server
complex mixture analysis
Complex Mixtures
Computers
Covariance
covariance NMR
Internet
Magnetic resonance
Magnetic Resonance Spectroscopy - methods
Metabolomics
metabonomics
NMR processing
Nuclear magnetic resonance
resolution enhancement
Servers
Servers (computers)
Statistics as Topic - instrumentation
World Wide Web
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Summary: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. Copyright © 2009 John Wiley & Sons, Ltd. NMR spectroscopy has a unique potential for the elucidation of the chemical composition of biological samples, which is a main focus of systems biology and metabolomics. To streamline this task, a web server suite, termed COLMAR, has been created, which includes a covariance processing server for 2D NMR TOCSY, a server that deconvolutes the spectrum into the subspectra of individual components, and finally a server that screens the subspectra against a NMR database for automated compound identification.
ISSN:0749-1581
1097-458X
1097-458X
DOI:10.1002/mrc.2486