title: Two elephants in the room: new hybrid nuclear magnetic resonance and mass spectrometry approaches for metabolomics.
abstract: OBJECTIVE
  This review describes some of the advances made over the past year in NMR-based metabolomics for the elucidation of known and unknown compounds, including new ways of how to combine this information with high-resolution mass spectrometry.
  
  
  RESULTS
  A new method allows the back-calculation of mass spectra from NMR spectra that have been queried against databases improving the accuracy of the identified compounds by validation and consistency analysis. For the de-novo characterization of unknown compounds, an algorithm has been introduced that predicts all viable NMR spectra from accurate masses allowing, by comparison with experimental NMR data, the determination of the structures of new metabolites in complex mixtures.
  
  
  CONCLUSIONS
  Recent advances in NMR and mass spectrometry-based metabolomics and their synergistic use promises to significantly improve metabolomics sample characterization both in terms of identification and quantitation, and accelerate metabolite discovery.
authors.affiliation: aDepartment of Chemistry and Biochemistry bCampus Chemical Instrument Center, The Ohio State University, Columbus, Ohio, USA.
authors.forename: Kerem
authors.initials: K
authors.lastname: Bingol
authors.forename: Rafael
authors.initials: R
authors.lastname: Brüschweiler
mesh_terms: D000465:Algorithms; D016208:Databases, Factual; D006801:Humans; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D013058:Mass Spectrometry / Q000379:methods*; D055432:Metabolomics / Q000379:methods*; D015203:Reproducibility of Results