Journal article
Determination of topological similarity of carbon atoms in the simulation of carbon-13 nuclear magnetic resonance spectra
Analytical chemistry (Washington), Vol.56(8), pp.1314-1323
07/01/1984
DOI: 10.1021/ac00272a027
Abstract
Carbon-13 NMR chemical shifts of small molecules are used to derive parameters which enable the chemical environments of carbon atoms to be encoded. A multidimensional vector approach Is used to compare one carbon environment to another, resulting In a quantitative measure of structural similarity. A variety of chemical structures are used to test the proposed methodology. Principal components projection plots and the results of hierarchical clustering analysis are used In the evaluation. The usefulness of this methodology as a diagnostic tool in the simulation of carbon-13 NMR spectra Is described.
Details
- Title: Subtitle
- Determination of topological similarity of carbon atoms in the simulation of carbon-13 nuclear magnetic resonance spectra
- Creators
- Gary W SmallPeter C Jurs
- Resource Type
- Journal article
- Publication Details
- Analytical chemistry (Washington), Vol.56(8), pp.1314-1323
- Publisher
- American Chemical Society
- DOI
- 10.1021/ac00272a027
- ISSN
- 0003-2700
- eISSN
- 1520-6882
- Language
- English
- Date published
- 07/01/1984
- Academic Unit
- Chemistry
- Record Identifier
- 9984217459902771
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