Joint automatic metabolite identification and quantification of a set of 1H NMR spectra

Gaëlle Lefort (1) , Laurence Liaubet (2) , Nathalie Marty-Gasset (2) , Cécile Canlet (3) , Nathalie Vialaneix (1) , Rémi Servien (4, 5)

1 MIAT INRAE - Unité de Mathématiques et Informatique Appliquées de Toulouse
2 GenPhySE - Génétique Physiologie et Systèmes d'Elevage
3 E20 - Metatoul AXIOM
4 LBE - Laboratoire de Biotechnologie de l'Environnement [Narbonne]
5 InTheRes - Innovations Thérapeutiques et Résistances

Metabolomics is a promising approach to characterize phenotypes or to identify biomarkers. It is also easily accessible through NMR, which can provide a comprehensive understanding of the metabolome of any living organisms. However, the analysis of 1H NMR spectrum remains difficult, mainly due to the different problems encountered to perform automatic identification and quantification of metabolites in a reproducible way. In addition, methods that perform automatic identification and quantification of metabolites are often designed to process one given complex mixture spectrum at a time. Hence, when a set of complex mixture spectra coming from the same experiment has to be processed, the approach is simply repeated independently for every spectrum, despite their resemblance. Here, we present new methods that are the first to either align spectra or to identify and quantify metabolites by integrating information coming from several complex spectra of the same experiment. The performances of these new methods are then evaluated on both simulated and real datasets. The results show an improvement in the metabolite identification and in the accuracy of metabolite quantifications, especially when the concentration is low. This joint procedure is available in version 2.0 of ASICS package.

Domaines: Chimie analytique; Biochimie [q-bio.BM]; Bio-Informatique, Biologie Systémique [q-bio.QM]; Chemo-informatique; Applications [stat.AP]

Gaëlle Lefort, Laurence Liaubet, Nathalie Marty-Gasset, Cécile Canlet, Nathalie Vialaneix, et al.. Joint automatic metabolite identification and quantification of a set of 1H NMR spectra. Analytical Chemistry, 2021, 93 (5), pp.2861-2870. ⟨10.1021/acs.analchem.0c04232⟩. ⟨hal-03224485⟩