Scientific article
English

Computer Assisted Structural Interpretation of Mass Spectral Data

Published inHelvetica chimica acta, vol. 64, no. 2, p. 458-470
Publication date1981-03-18
Abstract

An interactive system of programs has been developed to assist in structure elucidation based on mass spectral data. The program relies on algorithms for generating all the structural isomers that constitute alternative explanations of the observed data and it associates relative plausibility values with the different isomers. The structure assembly part of the program allows for the use of overlapping substructural components, such as substructures inferred from the appearance of particular ion patterns in the spectrum of an unknown compound. Mass spectrum interpretation procedures used with this structure assembly process could exploit any form of spectrum-substructure correlation scheme. In this work, the emphasis has been on the use of detailed and class specific spectrum-substructure correlations. Applications of the program are illustrated by means of an example analysis of the mass spectra of a variety of marine sterols.

Citation (ISO format)
GRAY, Neil A.B. et al. Computer Assisted Structural Interpretation of Mass Spectral Data. In: Helvetica chimica acta, 1981, vol. 64, n° 2, p. 458–470. doi: 10.1002/hlca.19810640210
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Journal ISSN0018-019X
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