Journal article
Database retrieval techniques for carbon-13 nuclear magnetic resonance spectrum simulation
Journal of chemical information and computer sciences, Vol.32(4), pp.279-285
07/01/1992
DOI: 10.1021/ci00008a003
Abstract
Techniques are described that allow the chemical environments of carbon atoms to be represented in a vectorbased format. The database of computed vectors can be used to implement a search of chemical environments for the purpose of retrieving carbon-13 nuclear magnetic resonance chemical shifts. The environment vectors are computed such that they encode both topological and geometrical structural information. The methodology is evaluated by use of a database of 33 polycyclic aromatic compounds and a separate test set of 11 polycyclic aromatics. The shift retrieval method is found to simulate the 11 test spectra to an average deviation of 1.11 ppm between estimated and actual chemical shifts. The spectra simulated by the shift retrieval method are found to be highly similar to spectra simulated by use of a set of previously computed chemical shift models. © 1992, American Chemical Society. All rights reserved.
Details
- Title: Subtitle
- Database retrieval techniques for carbon-13 nuclear magnetic resonance spectrum simulation
- Creators
- Gary W Small
- Resource Type
- Journal article
- Publication Details
- Journal of chemical information and computer sciences, Vol.32(4), pp.279-285
- Publisher
- American Chemical Society
- DOI
- 10.1021/ci00008a003
- ISSN
- 0095-2338
- eISSN
- 1520-5142
- Language
- English
- Date published
- 07/01/1992
- Academic Unit
- Chemistry
- Record Identifier
- 9984216613602771
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