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13C NMR data bank techniques as analytical tools

✍ Scribed by C. W. v. d. Lieth; J. Seil; I. Köhler; H. J. Opferkuch

Publisher
John Wiley and Sons
Year
1985
Tongue
English
Weight
534 KB
Volume
23
Category
Article
ISSN
0749-1581

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✦ Synopsis

Various applications of computer programs which allow the automatic use of spectral and structural

information from the SPEKTREN 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 'shikt 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.

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