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

Abstract

Multiplet structure deconvolution provides a robust method to determine the values of the coupling constants in first-order 1D nuclear magnetic resonance (NMR) spectra. Functions simplifying the coupling structure for partners with spin larger than 1/2 and for doublets 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.