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Updated: Aug 16, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
A two-stage approach to automatic determination of 1H NMR coupling constants
J C Cobas1, V Constantino-Castillo, M Martín-Pastor
1Mestrelab Research S.L., Xosé Pasín 6-5C. Santiago de Compostela, A coruña, 15706, Spain.
Abstract:
(1)H NMR scalar coupling constants are a rich source of information on molecular structure, but their extraction from spectra can be less than straightforward. Previous approaches to J extraction include methods proposed by Hoye, Golotvin, and the 'modified J-doubling' method. Here we describe the ACCA method, currently implemented in the NMR package MestReC, which allows a high degree of automation in the extraction of coupling patterns even in the case of complex multiplets with sublinewidth splitting. The new approach is illustrated by application to strychnine, for which it has detected previously unreported couplings.
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