Metabolomics: NMR & Mass Spectrometry

Overview: Modern metabolomics analysis gives us the potential to measure hundreds of components simultaneously in biological samples. By tracking the changes that occur (or do not occur) across these compounds, a much richer picture of the overall effects of a perturbation on the metabolic network is obtained than if only one or two directly affected compounds are studied. It is the richness of this metabolomics picture that offers promise for a deeper understanding of the mechanisms underlying development of chronic diseases; the discovery of new diagnostic markers; or the functional characterisation of unknown genes. The ‘perturbations’ of interest to us include both those that can be imposed by the scientist (e.g. gene knockouts, altered growth conditions, dietary interventions), as well as natural differences such as age, gender and development of disease.

Our resources: The instrumentation in the ASU’s metabolomics laboratory includes a 600MHz NMR spectrometer and an LC/MS with high mass resolution TOF mass spectrometer. The NMR is equipped with a ‘dual-fit’ cryoprobe which allows conventional NMR measurements with tubes loaded from an autosampler, or LC/NMR operation using a flow microcell and an automated solid phase extraction unit which is linked to the LC/MS. There is also a second LC/MS system with a triple quadrupole tandem mass spectrometer, and a bench-top quadrupole GC/MS system.

Our Aims:

  • To apply high-throughput NMR techniques for the measurement of metabolite profiles in a wide range of biofluids (human and mammalian urine, plasma and tissue extracts; plant, food and microbial extracts)
  • Develop complementary LC/MS and GC/MS techniques to extend the range of compounds measured
  • Develop and optimise combined LC/MS/NMR approaches for the identification of unknown compounds identified as markers
  • Use advanced chemometrics techniques to classify samples and identify metabolic markers (for example, related to effects of dietary interventions or onset of diet-related disease)
  • Develop databases to assist automated chemical identification of compounds after marker signals have been located
  • Develop experimental design criteria for new metabolomics/nutrition projects to handle the high level of natural variation generally encountered

The IFR Metabolomics Team are: Gwen Le Gall, Mark Philo, and Ian Colquhoun. See our biographies on the ASU’s People page.

Metabolite databases

We are building and maintaining a collection of metabolite databases which are freely available to the scientific community (visit our Open Access shared resources page).


Gwenaelle Le Gall –