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

Jeannerat, Damien; Cobas, Carlos

doi:https://doi.org/10.5194/mr-2-545-2021

Articles | Volume 2, issue 2

https://doi.org/10.5194/mr-2-545-2021

© Author(s) 2021. This work is distributed under
the Creative Commons Attribution 4.0 License.

Special issue:

Geoffrey Bodenhausen Festschrift

https://doi.org/10.5194/mr-2-545-2021

© Author(s) 2021. This work is distributed under
the Creative Commons Attribution 4.0 License.

Articles | Volume 2, issue 2

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

Supplement

https://doi.org/10.5194/mr-2-545-2021-supplement

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

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.