Standard Article

Software Tools for NMR Metabolomics

Published in 2011

  1. Aifric O'Sullivan1,
  2. Daina Avizonis2,
  3. J. Bruce German3,
  4. Carolyn M. Slupsky3

Published Online: 15 DEC 2011

DOI: 10.1002/9780470034590.emrstm1232



How to Cite

O'Sullivan, A., Avizonis, D., German, J. B. and Slupsky, C. M. 2011. Software Tools for NMR Metabolomics. eMagRes. .

Author Information

  1. 1

    University of California, Davis, CA, USA

  2. 2

    McGill University, Montreal, Quebec, Canada

  3. 3

    University of California, Davis, CA, USA

Publication History

  1. Published Online: 15 DEC 2011


NMR-based metabolomics is a rapidly evolving field with applications in medicine, agriculture, food, and nutrition. Major technological advances in NMR spectrometers, coupled with advances in computing power, allow complex mixtures of metabolites derived from serum, blood, tissues, or other biofluids to be readily analyzed and interpreted in the biological context. This article provides an overview of the software tools currently available to analyze NMR spectra derived from mixtures of these small organic molecules. While commercial software is available, this article primarily focuses on the freely available open-source software products and their specific features, and it also provides a synopsis of future software developments for metabolomics applications.


  • NMR spectroscopy;
  • metabolomics;
  • software;
  • chemometrics;
  • spectral analysis