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Databases and Software for NMR-Based Metabolomics

2012; Volume: 1; Issue: 1 Linguagem: Inglês

10.2174/2213235x11301010028

2213-2368

James J. Ellinger, Roger A. Chylla, Eldon L. Ulrich, John L. Markley,

Computational Drug Discovery Methods

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 1H, 13C and 2D 1H-13C 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.