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Towards the automatic analysis of 1H NMR spectra: Part 3. Confirmation of postulated chemical structure

✍ Scribed by Lee Griffiths; Jonathan D. Bright

Publisher
John Wiley and Sons
Year
2002
Tongue
English
Weight
167 KB
Volume
40
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

A method is proposed which automatically compares experimental and predicted ^1^H chemical shifts, integrals and scalar couplings and allows the structure on which the predictions are based to be confirmed or refuted. The method is comparatively insensitive to the variable presence of labile protons but is sensitive to the reliability of chemical shift prediction. Nonetheless, even with current commercially available ^1^H chemical shift prediction, amongst a set of unrelated compounds the structure can be confirmed with 99% confidence. Where the compounds are closely related, the confidence decreases to approximately 60%, or 88% when labile protons are excluded. If closely related pairs are nominated explicitly, a specific criterion can be set for each pair, allowing every pair to be differentiated. Copyright Β© 2002 John Wiley & Sons, Ltd.

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