25-30 August 2019
Henry Ford Building
Europe/Berlin timezone

Fast quantitative 2D NMR for metabolomics

28 Aug 2019, 11:55
Lecture Hall B (Henry Ford Building)

Lecture Hall B

Henry Ford Building

Invited talk Small molecules Small Molecules


Prof. Patrick Giraudeau (Université de Nantes)


NMR is a major tool in metabolomics thanks to its non-destructive and highly reproducible character. NMR metabolomics include untargeted analysis where spectral fingerprints are analyzed with statistical tools to highlight potential biomarkers, and targeted methods which aim at accurately quantifying multiple metabolites. Most studies rely on 1D NMR which suffers from ubiquitous spectral overlap that hampers the accurate determination or quantification of biomarkers.

In this lecture, we will try to answer the following question: can we replace 1D by 2D spectroscopy in NMR metabolomics? We illustrate, through several examples, how 2D NMR can advantageously replace 1D spectra in both targeted and untargeted workflows, provided that fast and reproducible methods are employed to fit the high-throughput requirements of metabolomics [1].

For untargeted methods, a variety of accelerated pulse sequences can be used, such as those relying on ultrafast 2D NMR. These 2D methods lead, after statistical analysis, to a better determination of biomarkers, as we recently showed on a food chemical safety example [2]. When peak overlap is critical –for instance in spectra recorded on a benchtop spectrometer– 2D NMR can even yield a better separation between sample groups [3].

In the case of targeted methods, tailored solutions are needed so that 2D NMR can be used for the simultaneous quantification of multiple analytes in complex samples. We will describe different strategies –all including accelerated acquisition methods– to quantify metabolites from 2D NMR spectra, either relying on analytical chemistry approaches [4] or on the design of “intrinsically quantitative” 2D experiments [5].

[1] J. Marchand, et al., Curr. Op. Biotechnol. 2017, 43, 49-55.
[2] J. Marchand, et al., Metabolomics 2018, 14, 60.
[3] B. Gouilleux, et al., Food Chemistry 2018, 244, 153-158.
[4] T. Jézéquel, et al., Metabolomics 2015, 11, 1231-1242.
[5] J. Farjon, et al., Anal. Chem. 2018, 90, 1845-1851.

Primary author

Prof. Patrick Giraudeau (Université de Nantes)

Presentation Materials

There are no materials yet.