Databases and Software for NMR-Based Metabolomics.

  title={Databases and Software for NMR-Based Metabolomics.},
  author={James J. Ellinger and Roger A. Chylla and Eldon L. Ulrich and John L. Markley},
  journal={Current Metabolomics},
  volume={1 1}
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… CONTINUE READING
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