Enhanced Structure Elucidation

Conventional approaches to the structure elucidation of organic compounds are based on the use of spectroscopic data from different sources. The spectroscopist's task is to interpret the spectra and to derive structure proposals. The efficiency of this process depends mainly on his or her knowl...

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Bibliographic Details
Published in:Journal of Chemical Information and Computer Sciences 1996-03, Vol.36 (2), p.244-248
Main Authors: Neudert, Reinhard, Penk, Michael
Format: Article
Language:English
Subjects:
Chemical structures
Computerized information storage and retrieval
Spectra
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Summary:Conventional approaches to the structure elucidation of organic compounds are based on the use of spectroscopic data from different sources. The spectroscopist's task is to interpret the spectra and to derive structure proposals. The efficiency of this process depends mainly on his or her knowledge of structure-spectrum correlations, acquired in the course of everyday work. The most time-consuming process, that of assembling structures using the substructure information extracted from the spectra can be performed by computers. The “brain” of the computer is a structure oriented spectroscopic database and the knowledge derived from it. The structure building part is an isomer generator which accepts substructure inferences from the spectroscopist or from interpretation software. A final checking of the generated candidates is performed using spectrum prediction tools. The modules described are part of SpecInfo 3, a new software system for enhanced structure elucidation.
ISSN:0095-2338
1549-960X
DOI:10.1021/ci9500997