A computational strategy for the deconvolution of NMR spectra with multiplet structures and constraints: analysis of overlapping 13C-2H multiplets of 13C enriched metabolites from cell suspensions incubated in deuterated media.

@article{Laatikainen1996ACS,
  title={A computational strategy for the deconvolution of NMR spectra with multiplet structures and constraints: analysis of overlapping 13C-2H multiplets of 13C enriched metabolites from cell suspensions incubated in deuterated media.},
  author={Reino Laatikainen and Matthias Niemitz and Willy Jean Malaisse and Monique Biesemans and Rudolph Willem},
  journal={Magnetic resonance in medicine},
  year={1996},
  volume={36 3},
  pages={359-65}
}
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… CONTINUE READING

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