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A computer system for structural identification of organic compounds from 13 C NMR data
Author(s) -
Schwarzenbach R.,
Meili J.,
Könitzer H.,
Clerc J. T.
Publication year - 1976
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270080104
Subject(s) - binary number , identification (biology) , computer science , code (set theory) , nmr spectra database , data mining , spectral line , information retrieval , mathematics , programming language , arithmetic , physics , biology , botany , set (abstract data type) , astronomy
Abstract A computerised library search system for 13 C NMR data is described. Given the spectral data of an unknown compound, the system will retrieve from the library those reference compounds exhibiting similar spectra. For comparison the spectral data are converted into a binary code, designed to reflect the underlying structure rather than exact values for chemical shifts. Thus, the ability of the system to retrieve compounds similar to the unknown (as opposed to identical) is greatly enhanced. A sophisticated search strategy adapting itself automatically to the problem at hand makes the system highly efficient.