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Multivariate curve resolution applied to the analysis and resolution of two-dimensional [1H,15N] NMR reaction spectra

AuthorsJaumot, Joaquim ; Marchán, Vicente; Gargallo, Raimundo; Grandas, Anna; Tauler, Romà
KeywordsMultivariate curve resolution
Chemical reactions
Two-dimensional (2D) NMR spectroscopy
Chemometric methods
Issue Date23-Oct-2004
PublisherAmerican Chemical Society
CitationAnalytical Chemistry 76(23): 7094–7101 (2004)
AbstractMultivariate curve resolution is proposed for the study of complex chemical reactions monitored by two-dimensional (2D) NMR spectroscopy. In particular, in this work, multivariate curve resolution is applied to the study of the reaction between 15N-labeled cisplatin and the amino acid−nucleotide hybrid (Phac-Met-linker-p5‘dG). At several stages of the reaction, 2D [1H,15N] HSQC NMR spectra were acquired and stored in data matrices. In a first step, multivariate curve resolution was applied to analyze individually each one of these 2D spectra, allowing the resolution of the corresponding 1H and 15N one-dimensional correlation spectra. In a second step, the whole set of 2D spectra recorded along the reaction were simultaneously analyzed by multivariate curve resolution, allowing the resolution of the kinetic concentration profiles and of the pure 2D NMR spectra of each of the species detected along the reaction. Results finally obtained confirmed previously postulated reaction mechanisms involving the existence of two monofunctional adducts and of two bifunctional adducts, with the structure of one of them not completely resolved.
Description8 pages, 4 figures, 2 schemes.-- PMID: 15571364 [PubMed].-- Printed version published Dec 1, 2004.
Publisher version (URL)http://dx.doi.org/10.1021/ac049509t
Appears in Collections:(IDAEA) Artículos
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