Metabolomics beyond spectroscopic databases: a combined MS/NMR strategy for the rapid identification of new metabolites in complex mixtures

Anal Chem. 2015 Apr 7;87(7):3864-70. doi: 10.1021/ac504633z. Epub 2015 Mar 12.


A novel strategy is introduced that combines high-resolution mass spectrometry (MS) with NMR for the identification of unknown components in complex metabolite mixtures encountered in metabolomics. The approach first identifies the chemical formulas of the mixture components from accurate masses by MS and then generates all feasible structures (structural manifold) that are consistent with these chemical formulas. Next, NMR spectra of each member of the structural manifold are predicted and compared with the experimental NMR spectra in order to identify the molecular structures that match the information obtained from both the MS and NMR techniques. This combined MS/NMR approach was applied to Escherichia coli extract, where the approach correctly identified a wide range of different types of metabolites, including amino acids, nucleic acids, polyamines, nucleosides, and carbohydrate conjugates. This makes this approach, which is termed SUMMIT MS/NMR, well suited for high-throughput applications for the discovery of new metabolites in biological and biomedical mixtures, overcoming the need of experimental MS and NMR metabolite databases.

Publication types

  • Research Support, N.I.H., Extramural

MeSH terms

  • Amino Acids / analysis
  • Amino Acids / metabolism
  • Carbohydrates / analysis
  • Databases, Factual*
  • Escherichia coli / chemistry
  • Escherichia coli / metabolism*
  • Magnetic Resonance Spectroscopy / methods*
  • Mass Spectrometry / methods*
  • Metabolomics*
  • Nucleic Acids / analysis
  • Nucleic Acids / metabolism
  • Polyamines / analysis
  • Polyamines / metabolism


  • Amino Acids
  • Carbohydrates
  • Nucleic Acids
  • Polyamines