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

✍ Scribed by Lee Griffiths; Howard H Beeley; Rob Horton

Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
156 KB
Volume
46
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

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 Β© 2008 John Wiley & Sons, Ltd.

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