Automatic assignment of 1H-NMR spectra of small molecules

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Title: Automatic assignment of 1H-NMR spectra of small molecules
Authors: Cobas, C., Seoane, F., Vaz, E., Bernstein, M. A., Dominguez, S., Pérez, M. and Sýkora, S.
Date: 08/26/2013
Reference: Magn. Reson. Chem. 2013, 51: 649–654.
DOI: http://dx.doi.org/10.1002/mrc.3995
Download link:  http://onlinelibrary.wiley.com/doi/10.1002/mrc.3995/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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