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Automatic assignment of 1 H‐NMR spectra of small molecules
Author(s) -
Cobas C.,
Seoane F.,
Vaz E.,
Bernstein M. A.,
Dominguez S.,
Pérez M.,
Sýkora S.
Publication year - 2013
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.3995
Subject(s) - chemistry , multiplet , nmr spectra database , spectral line , small molecule , feature (linguistics) , stability (learning theory) , reliability (semiconductor) , proton nmr , stereochemistry , computer science , machine learning , thermodynamics , physics , linguistics , philosophy , power (physics) , astronomy , biochemistry
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.