Automatic assignment of 1 H‐NMR spectra of small molecules

A novel data‐evaluation procedure for the automatic atom to peak or multiplet assignment of 1 H‐NMR spectra of small molecules has been developed using a fast and robust expert system. The applicability and reliability of the method are demonstrated by comparison of a manually assigned database of 1...

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Bibliographic Details
Published in:Magnetic resonance in chemistry 2013-10, Vol.51 (10), p.649-654
Main Authors: Cobas, C., Seoane, F., Vaz, E., Bernstein, M. A., Dominguez, S., Pérez, M., Sýkora, S.
Format: Article
Language:English
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Summary:A novel data‐evaluation procedure for the automatic atom to peak or multiplet assignment of 1 H‐NMR spectra of small molecules has been developed using a fast and robust expert system. The applicability and reliability of the method are demonstrated by comparison of a manually assigned database of 1 H‐NMR spectra with the assignments produced by the automatic procedure. The results of this analysis show an excellent success ratio, indicating that this new algorithm can have a major impact as a time saving tool for the organic chemist. A new graphical feature used to illustrate both the stability and quality of the elementary assignments is also introduced. Copyright © 2013 John Wiley & Sons, Ltd.
ISSN:0749-1581
1097-458X
DOI:10.1002/mrc.3995