Multivariate resolution of NMR labile signals by means of hard- and soft-modelling methods

descriptionPublicationkeyboard_double_arrow_right Article 01 Aug 2003 English Publisher:Elsevier BVJournal:Analytica Chimica Acta, volume 490, pages 253-264 (issn: 0003-2670,

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Authors: Jaumot, Joaquim; Vives Blázquez, Montse; Gargallo, Raimundo; Tauler, Romà;

doi: 10.1016/s0003-2670(03)00092-8

handle: 10261/19793

Multivariate resolution of NMR labile signals by means of hard- and soft-modelling methods

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Abstract

One of the difficulties frequently encountered when studying acid–base equilibria with NMR spectroscopy is the labile behaviour of the measured signal, which hinders the application of bilinear multivariate data analysis methods. In this work, a mathematical transformation is proposed for the conversion of NMR labile signals to inert signals, which make possible the application of multivariate data analysis methods, based on bilinear data models. The procedure has been applied to the analysis of NMR data corresponding to the acid–base equilibria of nucleotides dCMP and dGMP. Both hard-modelling (EQUISPEC) and soft-modelling (MCR-ALS) approaches have been applied for the analysis and resolution of transformed bilinear NMR data matrices.

12 pages, 5 figures, 1 table.-- Printed version published Aug 25, 2003.-- Papers presented at the 8th International Conference on Chemometrics and Analytical Chemistry (Seattle, Washington, United States, Sep 22-26, 2002).

This research was supported by the Spanish MCYT (BQU2000-0788) and by the Generalitat de Catalunya (2001SGR0056).

Peer reviewed

Related Organizations

University of Barcelona
Spain

Keywords

pKa determination, Nucleotides, Curve resolution, Protonation equilibria, Labile–inert, NMR

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