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Interpretation Automatique des Spectres de Masse de Composes Organiques. Mise au Point
Author(s) -
Bachiri Mohamed,
Mouvier Gérard
Publication year - 1976
Publication title -
organic mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0030-493X
DOI - 10.1002/oms.1210111209
Subject(s) - interpretation (philosophy) , hyperspace , heuristic , point (geometry) , mass spectrum , spectral line , computer science , artificial intelligence , algorithm , theoretical physics , physics , mathematics , geometry , mass spectrometry , quantum mechanics , programming language
Computerized methods for interpretation of mass spectra are increasing and many papers have now been published. Three different approaches can be used to identify an unknown compound. These methods are reviewed and discussed. First, the heuristic technique which tries to simulate the reasoning of the chemist and deduce the formulae. The only information needed are the mass spectra, the empirical formulae and the n.m.r. spectra. Some promising results have been obtained but the method has important restrictions. Another approach represents the mass spectra as points in a hyperspace. By developing decision surfaces it is possible to classify an unknown compound. This is called pattern recognition and the different empirical methods for recognizing patterns in mass spectral data are explained and reported. The last and simplest technique is to match an unknown spectrum against a library of standard references. When the unknown spectrum is in the library, this approach gives the best results.