Automatic first-order multiplet analysis in liquid-state NMR.
Fiche publication
Date publication
mars 2006
Auteurs
Membres identifiés du Cancéropôle Est :
Dr NUZILLARD Jean-Marc
Tous les auteurs :
Prost E, Bourg S, Nuzillard JM
Lien Pubmed
Résumé
The extraction of coupling constant values from NMR spectra is an important step in assigning the configuration of organic molecules. A method for the automatic multiplet analysis in weakly coupled spin systems is described here. It relies on a multi-step procedure that forms the AUJ (AUtomatic J) algorithm. Tolerance to low-magnitude second-order effects is achieved by an efficient multiplet centering and symmetrization step. Time-domain signal analysis through a linear model produces a raw evaluation of coupling constants and their associated multiplicities. The final result is obtained through numerical optimization of the multiplet parameters. Two examples are presented, one from an experimental spectrum, and the other one, of higher complexity, from a computer-simulated multiplet.
Référence
C R Chim. 2006 Mar-apr;9(3-4):498-502.