Preprints
https://doi.org/10.5194/mr-2021-32
https://doi.org/10.5194/mr-2021-32

  31 Mar 2021

31 Mar 2021

Review status: this preprint is currently under review for the journal MR.

Application of multiplet structure deconvolution to extract scalar coupling constants from 1D NMR spectra

Damien Jeannerat1,2 and Carlos Cobas2 Damien Jeannerat and Carlos Cobas
  • 1NMRprocess.ch, Geneva, 1200, Switzerland
  • 2Mestrelab Research S.L. Santiago de Compostela, 5 A Coruña, 15706 Spain

Abstract. Multiplet structure deconvolution provides a robust method to determine the values of the coupling constants in first-order 1D NMR spectra. Functions simplifying the coupling structure for any spins and for doublet with unequal amplitudes were introduced. The chemical shifts of the coupling partners causing mild second-order effects can, in favourable cases, be calculated from the slopes measured in doublet structures. Illustrations demonstrate that deconvolution can straightforwardly analyse multiplet posing difficulties to humans and, in some cases, extract coupling constants from unresolved multiplets.

Damien Jeannerat and Carlos Cobas

Status: open (until 28 Apr 2021)

Comment types: AC – author | RC – referee | CC – community | EC – editor | CEC – chief editor | : Report abuse
  • RC1: 'Comment on mr-2021-32', Anonymous Referee #1, 01 Apr 2021 reply
  • RC2: 'Comment on mr-2021-32', Eriks Kupce, 06 Apr 2021 reply

Damien Jeannerat and Carlos Cobas

Damien Jeannerat and Carlos Cobas

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Short summary
NMR spectroscopy is at the front row of the 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.