Towards the automatic analysis of NMR spectra: Part 7. Assignment of 1 H by employing both 1 H and 1 H/ 13 C correlation spectra

A reliable method of automatically assigning one‐dimensional proton spectra is described. The method relies on the alignment of the proton spectrum with an associated heteronuclear single‐quantum coherence (HSQC) spectrum, transferring the stoichiometry and couplings to the HSQC. The HSQC spectrum is then assigned using a linear assignment procedure in which a fitness function incorporating 1 H chemical shifts, 1 H couplings and 13 C shifts are employed. The method uniquely employs a sequential procedure in which only correlations of like stoichiometry are assigned at the same time. Copyright © 2008 John Wiley & Sons, Ltd.