NMR and pattern recognition methods in metabolomics: from data acquisition to biomarker discovery: a review

Anal Chim Acta. 2012 Oct 31;750:82-97. doi: 10.1016/j.aca.2012.05.049. Epub 2012 Jun 9.


Metabolomics is the discipline where endogenous and exogenous metabolites are assessed, identified and quantified in different biological samples. Metabolites are crucial components of biological system and highly informative about its functional state, due to their closeness to functional endpoints and to the organism's phenotypes. Nuclear Magnetic Resonance (NMR) spectroscopy, next to Mass Spectrometry (MS), is one of the main metabolomics analytical platforms. The technological developments in the field of NMR spectroscopy have enabled the identification and quantitative measurement of the many metabolites in a single sample of biofluids in a non-targeted and non-destructive manner. Combination of NMR spectra of biofluids and pattern recognition methods has driven forward the application of metabolomics in the field of biomarker discovery. The importance of metabolomics in diagnostics, e.g. in identifying biomarkers or defining pathological status, has been growing exponentially as evidenced by the number of published papers. In this review, we describe the developments in data acquisition and multivariate analysis of NMR-based metabolomics data, with particular emphasis on the metabolomics of Cerebrospinal Fluid (CSF) and biomarker discovery in Multiple Sclerosis (MScl).

Publication types

  • Research Support, Non-U.S. Gov't
  • Review

MeSH terms

  • Biomarkers / cerebrospinal fluid*
  • Electronic Data Processing
  • Humans
  • Magnetic Resonance Spectroscopy*
  • Metabolome
  • Metabolomics*
  • Multiple Sclerosis / diagnosis
  • Multiple Sclerosis / metabolism
  • Multivariate Analysis
  • Principal Component Analysis


  • Biomarkers