Automatic assignment of  1 H‐NMR spectra of small molecules | Zendy

Cobas C. | Zendy; Seoane F. | Zendy; Vaz E. | Zendy; Bernstein M. A. | Zendy; Dominguez S. | Zendy; Pérez M. | Zendy; Sýkora S. | Zendy

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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.

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