An empirical method employing computerized pattern recognition techniques has been applied to the generation of simulated mass spectra of small organic molecules. Molecular structures are represented in computer-compatible form through the use of a fragmentation code which assigns code
designations to specific groups of atoms and/or bonds within the molecules. Using such descriptions of molecules, pattern classifiers have been developed to predict the presence or absence of mass spectral peaks in each of 60 nominal m/e positions and to give a measure of the intensity of
peaks in 11 of these. Information in the molecular descriptor lists which correlates with the appearance of specific peaks is shown to be present in relatively few of the descriptors developed. To test the complete system, a number of entire mass spectra were developed; in this test, 93% of
the classifications were made correctly.
Department of Chemistry, Pennsylvania State University, University Park, Pennsylvania 16802
Publication date: January 1, 1973
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The Society publishes the internationally recognized, peer reviewed journal, Applied Spectroscopy, which is available both in print and online. Subscriptions are included with membership or can be purchased by institutional or corporate organizations. Abstracts may be viewed free of charge. Previously published as Bulletin (Society for Applied Spectroscopy)