NMR and MS Methods for Metabolomics

Methods Mol Biol. 2017;1641:229-258. doi: 10.1007/978-1-4939-7172-5_13.


Metabolomics, also often referred as "metabolic profiling," is the systematic profiling of metabolites in biofluids or tissues of organisms and their temporal changes. In the last decade, metabolomics has become more and more popular in drug development, molecular medicine, and other biotechnology fields, since it profiles directly the phenotype and changes thereof in contrast to other "-omics" technologies. The increasing popularity of metabolomics has been possible only due to the enormous development in the technology and bioinformatics fields. In particular, the analytical technologies supporting metabolomics, i.e., NMR, UPLC-MS, and GC-MS, have evolved into sensitive and highly reproducible platforms allowing the determination of hundreds of metabolites in parallel. This chapter describes the best practices of metabolomics as seen today. All important steps of metabolic profiling in drug development and molecular medicine are described in great detail, starting from sample preparation to determining the measurement details of all analytical platforms, and finally to discussing the corresponding specific steps of data analysis.

Keywords: GC-MS; Metabolic profiling; Metabolomics; NMR; UPLC-MS.

MeSH terms

  • Gas Chromatography-Mass Spectrometry
  • Magnetic Resonance Spectroscopy / methods*
  • Metabolome
  • Metabolomics / methods*