Articles | Volume 2, issue 2
Magn. Reson., 2, 545–555, 2021
https://doi.org/10.5194/mr-2-545-2021

Special issue: Geoffrey Bodenhausen Festschrift

Magn. Reson., 2, 545–555, 2021
https://doi.org/10.5194/mr-2-545-2021

Research article 06 Jul 2021

Research article | 06 Jul 2021

Application of multiplet structure deconvolution to extract scalar coupling constants from 1D nuclear magnetic resonance spectra

Damien Jeannerat and Carlos Cobas

Data sets

NMR spectra Damien Jeannerat https://doi.org/10.5281/zenodo.4616665

NMR dataset Damien Jeannerat and Luc Patiny https://doi.org/10.5281/zenodo.4973419

Model code and software

Multiplet deconvolution Damien Jeannerat and Luc Patiny https://doi.org/10.5281/zenodo.4973506

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Short summary
Nuclear magnetic resonance spectroscopy is at the forefront of analytical methods used in organic chemistry and phytochemistry. Multiplet structure deconvolution has been revisited in the perspective of a robust integration in the computer-assisted workflow of 1D spectra analysis. New features include the management of coupling partners with spin > 1/2, second-order effects and partial signal overlap.