Premium
A computational strategy for the deconvolution of NMR spectra with multiplet structures and constraints: Analysis of overlapping 13 C‐ 2 H multiplets of 13 C enriched metabolites from cell suspensions incubated in deuterated media
Author(s) -
Laatikainen Reino,
Niemitz Matthias,
Malaisse Willy J.,
Biesemans Monique,
Willem Rudolph
Publication year - 1996
Publication title -
magnetic resonance in medicine
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.696
H-Index - 225
eISSN - 1522-2594
pISSN - 0740-3194
DOI - 10.1002/mrm.1910360306
Subject(s) - multiplet , deconvolution , spectral line , isotopomers , coupling constant , scalar (mathematics) , physics , fourier transform , gaussian , deuterium , polynomial , nmr spectra database , nuclear magnetic resonance , analytical chemistry (journal) , atomic physics , computational physics , chemistry , quantum mechanics , mathematical analysis , mathematics , optics , geometry , chromatography
A computational strategy for the deconvolution of complex spectra involving scalar multiplet patterns is presented. This approach fits spectra that can be composed of single resonances as well as scalar coupling multiplets for which resonance frequencies, intensities, and lineshape parameters can be optimized. For multiplets, the coupling constant also is optimized. Any external information about the optimizable parameters can be taken into account as external constraints. A lineshape described by absorptive and dispersive Lorentzian and Gaussian contributions and the baseline with up to 40 Fourier and polynomial terms can likewise be optimized. The effectiveness of the procedure is assessed on the basis of computer simulated deconvolutions of a composite of 1 J( 13 C− 2 H) multiplets arising from a mixture of all possible 13 C− 2 H isotopomers of deuterated L‐[3‐ 13 C]lactate generated from cell preparations incubated with D‐[1‐ 13 C]glucose in D 2 O, which was analyzed previously with a manual deconvolution procedure (R. Willem, M. Biesemans, F. Kayser, W. J. Malaisse, Magn. Reson. Med. 31, 259–267 (1994)). The use of constraints is shown to lead to an improvement in the results. The fitting strategies and the importance of the baseline as an origin of bias are discussed.