title: Web server suite for complex mixture analysis by covariance NMR.
abstract: 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.
authors.affiliation: National High Magnetic Field Laboratory, Florida State University, Tallahassee, FL 32310, USA.
authors.forename: Fengli
authors.initials: F
authors.lastname: Zhang
authors.forename: Steven L
authors.initials: SL
authors.lastname: Robinette
authors.forename: Lei
authors.initials: L
authors.lastname: Bruschweiler-Li
authors.forename: Rafael
authors.initials: R
authors.lastname: Brüschweiler
mesh_terms: D015415:Biomarkers / Q000097:blood* / Q000652:urine*; D045424:Complex Mixtures; D003201:Computers; D020407:Internet; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D055432:Metabolomics; D013223:Statistics as Topic / Q000295:instrumentation*
chemical_list: D015415:Biomarkers; D045424:Complex Mixtures