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Strukturaufklärung organischer Verbindungen durch computerunterstützten Vergleich spektraler Daten
Author(s) -
Erni F.,
Clerc J. T.
Publication year - 1972
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19720550220
Subject(s) - chemistry , binary number , software , mass spectrum , combinatorial chemistry , mass spectrometry , operating system , chromatography , computer science , arithmetic , mathematics
A system for computer‐aided identification of organic compounds by means of spectroscopic data is described. The binary coded spectral data of the unknown compounds are compared with a reference file containing NMR., IR. and Mass Spectra. A highly flexible software automatically selects the appropriate search strategy and directs the updating of the collection, thereby ensuring continuous adaption to varying needs.