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Title

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

AuthorsJaumot, Joaquim ; Vives Blázquez, Montse; Gargallo, Raimundo; Tauler, Romà
KeywordsCurve resolution
Labile–inert
NMR
Protonation equilibria
pKa determination
Nucleotides
Issue Date25-Feb-2003
PublisherElsevier
CitationAnalytica Chimica Acta 490(1-2): 253-264 (2003)
AbstractOne 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.
Description12 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).
Publisher version (URL)http://dx.doi.org/10.1016/S0003-2670(03)00092-8
URIhttp://hdl.handle.net/10261/19793
DOI10.1016/S0003-2670(03)00092-8
ISSN0003-2670
E-ISSN1873-4324
Appears in Collections:(IDAEA) Artículos
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