Metabolomics: NMR & Mass Spectrometry

Overview: Metabolomics and lipidomics analyses give 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 controlled 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 600 MHz NMR spectrometer equipped with a cryoprobe and autosampler and access to an accurate mass UPLC-QTOF mass spectrometer. There is also a second LC/MS system with a triple quadrupole mass spectrometer. We also offer training in a range of software packages used for the treatment of metabolomics data.

Our Aims:

  • To apply high-throughput targeted and untargeted NMR and MS techniques for the measurement of metabolite profiles in a wide range of biofluids (human and mammalian urine, plasma and faecal extracts), and plant, food, yeast, and microbial extracts
  • To develop complementary NMR and LC/MS techniques to extend the range of compounds measured (lipidomics, 13C tracing) and to build up specialised in-house spectral databases to complement those publicly available
  • To quantify in an absolute manner a wide range molecules: amino and organic acids, amines, sugars, osmolytes, flavonoids, phenolic compounds, alkaloids, mono-, di- and triglycerides, sphingomyelins, phosphoglycerolipids, ceramides, cholesteryl esters, bile acids, free cholesterol, omega3 fatty acids, and short chain fatty acids.

The QI 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 –