Issue 30, 2024

Exploring the complementarity of fast multipulse and multidimensional NMR methods for metabolomics: a chemical ecology case study

Abstract

This study investigates the potential and complementarity of high-throughput multipulse and multidimensional NMR methods for metabolomics. Through a chemical ecology case study, three methods are investigated, offering a continuum of methods with complementary features in terms of resolution, sensitivity and experiment time. Ultrafast 2D COSY, adiabatic INEPT and SYMAPS HSQC are shown to provide a very good classification ability, comparable to the reference 1D 1H NMR method. Moreover, a detailed analysis of discriminant buckets upon supervised statistical analysis shows that all methods are highly complementary, since they are able to highlight discriminant signals that could not be detected by 1D 1H NMR. In particular, fast 2D methods appear very efficient to discriminate signals located in highly crowded regions of the 1H spectrum. Overall, the combination of these recent methods within a single NMR metabolomics workflow allows to maximize the accessible metabolic information, and also raises exciting challenges in terms of NMR data analysis for chemical ecology.

Graphical abstract: Exploring the complementarity of fast multipulse and multidimensional NMR methods for metabolomics: a chemical ecology case study

Supplementary files

Article information

Article type
Paper
Submitted
01 Jūl. 2024
Accepted
13 Jūl. 2024
First published
15 Jūl. 2024

Anal. Methods, 2024,16, 5166-5177

Exploring the complementarity of fast multipulse and multidimensional NMR methods for metabolomics: a chemical ecology case study

A. Michaud, S. Bertrand, S. Akoka, J. Farjon, E. Martineau, N. Ruiz, T. Robiou du Pont, O. Grovel and P. Giraudeau, Anal. Methods, 2024, 16, 5166 DOI: 10.1039/D4AY01225A

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