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13 C NMR data bank techniques as analytical tools
Author(s) -
v. d. Lieth C. W.,
Seil J.,
Köhler I.,
Opferkuch H. J.
Publication year - 1985
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260231207
Subject(s) - chemistry , substructure , data bank , reliability (semiconductor) , nmr spectra database , base (topology) , data file , code (set theory) , spectral line , biological system , computational physics , computer science , database , programming language , thermodynamics , physics , telecommunications , mathematical analysis , power (physics) , mathematics , structural engineering , set (abstract data type) , astronomy , biology , engineering
Various applications of computer programs which allow the automatic use of spectral and structural information from the SPEKTREN 13 C 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.