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      Databases and Software for NMR-Based Metabolomics.

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          Abstract

          New software and increasingly sophisticated NMR metabolite spectral databases are advancing the unique abilities of NMR spectroscopy to identify and quantify small molecules in solution for studies of metabolite biomarkers and metabolic flux. Public and commercial databases now contain experimental 1D (1)H, (13)C and 2D (1)H-(13)C spectra and extracted spectral parameters for over a thousand compounds and theoretical data for thousands more. Public databases containing experimental NMR data from complex metabolic studies are emerging. These databases are providing information vital for the construction and testing of new computational algorithms for NMR-based chemometric and quantitative metabolomics studies. In this review we focus on database and software tools that support a quantitative NMR approach to the analysis of 1D and 2D NMR spectra of complex biological mixtures.

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          Author and article information

          Journal
          Curr Metabolomics
          Current Metabolomics
          2213-235X
          2213-235X
          2013
          : 1
          : 1
          Affiliations
          [1 ] Department of Biochemistry, University of Wisconsin-Madison, 433 Babcock Drive, Madison WI 53706, USA.
          Article
          NIHMS504707
          10.2174/2213235X11301010028
          3832261
          24260723
          dab3db8b-6e3f-4364-8a87-86b21938f54d
          History

          Chemometrics,databases,nuclear magnetic resonance,quantitative metabolomics,software

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