Automatic assignment of 1H‐NMR spectra of small molecules. (23rd August 2013)

• Record Type: Journal Article
• Authors: Cobas, C.; Seoane, F.; Vaz, E.; Bernstein, M. A.; Dominguez, S.; Pérez, M.; Sýkora, S.
• Is Part Of: Magnetic resonance in chemistry. Volume 51:Number 10(2013:Oct.)
• Page Start: 649
• Page End: 654
• Publication Date: 2013-08-23
• Subjects: Nuclear magnetic resonance spectroscopy -- Periodicals; Chemistry, Organic -- Periodicals; Magnetic resonance -- Periodicals; 538.36
• DOI: 10.1002/mrc.3995
• Languages: English
• ISSNs: 0749-1581

Abstract

<abstract abstract-type="main"> <title>Abstract</title> <p>A novel data‐evaluation procedure for the automatic atom to peak or multiplet assignment of ¹H‐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 ¹H‐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 &amp; Sons, Ltd.</p> </abstract>