title: Untargeted assignment and automatic integration of1H NMR metabolomic datasets using a multivariate curve resolution approach.
abstract: In this article, we propose the use of the Multivariate Curve Resolution - Alternating Least Squares (MCR-ALS) chemometrics method to resolve the1H NMR spectra and concentration of the individual metabolites in their mixtures in untargeted metabolomics studies. A decision tree-based strategy is presented to optimally select and implement spectra estimates and equality constraints during MCR-ALS optimization. The proposed method has been satisfactorily evaluated using different1H NMR metabolomics datasets. In a first study,1H NMR spectra of the metabolites in a simulated mixture were successfully recovered and assigned. In a second study, more than 30 metabolites were characterized and quantified from an experimental unknown mixture analyzed by1H NMR. In this work, MCR-ALS is shown to be a convenient tool for metabolite investigation and sample screening using1H NMR, and it opens a new path for performing metabolomics studies with this chemometric technique.
authors.affiliation: Department of Environmental Chemistry, Institute of Environmental Assessment and Water Research (IDAEA-CSIC), Barcelona, Spain.
authors.forename: Francesc
authors.initials: F
authors.lastname: Puig-Castellví
authors.affiliation: Department of Biological Chemistry and Molecular Modelling, Institute of Advanced Chemistry of Catalonia (IQAC-CSIC), Barcelona, Spain.
authors.forename: Ignacio
authors.initials: I
authors.lastname: Alfonso
authors.affiliation: Department of Environmental Chemistry, Institute of Environmental Assessment and Water Research (IDAEA-CSIC), Barcelona, Spain. Electronic address: Roma.Tauler@idaea.csic.es.
authors.forename: Romà
authors.initials: R
authors.lastname: Tauler
mesh_terms: D016018:Least-Squares Analysis; D055432:Metabolomics; D066244:Proton Magnetic Resonance Spectroscopy
keywords: Metabolomics; Multivariate curve resolution; Nuclear magnetic resonance