Joint Automatic Metabolite Identification and Quantification of a Set of ¹H NMR Spectra

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