Automatic assignment of 1H-NMR spectra of small molecules
| 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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