13C NMR data bank techniques as analytical tools
- 1 December 1985
- journal article
- research article
- Published by Wiley in Magnetic Resonance in Chemistry
- Vol. 23 (12) , 1048-1055
- https://doi.org/10.1002/mrc.1260231207
Abstract
Various applications of computer programs which allow the automatic use of spectral and structural information from the SPEKTREN 13C NMR data bank are presented. A method of classifying clusters in a distribution of shifts belonging to the same substructure code is described and the reliability of the prediction of spectra is discussed. The influence of the size of the ‘shift window’ for spectral match was tested. The usefulness of the combination of spectroscopic and substructural information in various ways is illustrated, and the integrity of the used data base is tested with different methods.Keywords
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