Spectroscopic and statistical techniques for information recovery in metabonomics and metabolomics

Annu Rev Anal Chem (Palo Alto Calif). 2008;1:45-69. doi: 10.1146/annurev.anchem.1.031207.113026.


Methods for generating and interpreting metabolic profiles based on nuclear magnetic resonance (NMR) spectroscopy, mass spectrometry (MS), and chemometric analysis methods are summarized and the relative strengths and weaknesses of NMR and chromatography-coupled MS approaches are discussed. Given that all data sets measured to date only probe subsets of complex metabolic profiles, we describe recent developments for enhanced information recovery from the resulting complex data sets, including integration of NMR- and MS-based metabonomic results and combination of metabonomic data with data from proteomics, transcriptomics, and genomics. We summarize the breadth of applications, highlight some current activities, discuss the issues relating to metabonomics, and identify future trends.

Publication types

  • Review

MeSH terms

  • Animals
  • Biomarkers
  • Chemistry Techniques, Analytical
  • Computational Biology / methods
  • Data Interpretation, Statistical
  • Humans
  • Magnetic Resonance Spectroscopy / methods
  • Metabolomics / methods*
  • Metabolomics / trends
  • Models, Statistical
  • Molecular Biology / methods
  • Spectrophotometry / methods*


  • Biomarkers