Title:Databases and Software for NMR-Based Metabolomics
VOLUME: 1 ISSUE: 1
Author(s):James J. Ellinger, Roger A. Chylla, Eldon L. Ulrich and John L. Markley
Affiliation:Department of Biochemistry, University of Wisconsin-Madison, 433 Babcock Drive, Madison WI 53706, USA.
Keywords:Chemometrics, databases, nuclear magnetic resonance software, quantitative metabolomics.
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 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.
