Journal Highlight: Automatic assignment of 1H-NMR spectra of small molecules

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  • Published: Nov 18, 2013
  • Author: spectroscopyNOW
  • Channels: Chemometrics & Informatics / NMR Knowledge Base
thumbnail image: Journal Highlight: Automatic assignment of <sup>1</sup>H-NMR spectra of small molecules
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.

Automatic assignment of 1H-NMR spectra of small molecules

Magnetic Resonance in Chemistry, 2013, 51, 649-654
C. Cobas, F. Seoane, E. Vaz, M. A. Bernstein, S. Dominguez, M. Pérez, S. Sýkora

Abstract: 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.

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