Scientific article
English

Applications of artificial intelligence for chemical inference. IV. Saturated amines diagnosed by their low resolution mass spectra and nuclear magnetic resonance spectra

Published inJournal of the American Chemical Society, vol. 92, no. 23, p. 6831-6838
Publication date1970-11-01
First online date2002-05-01
Abstract

The repertoire of the computer program Heuristic dendral has been extended to the solution of unknown saturated amines from their mass, and, when available, nmr spectra. From a library of 93 saturated amine mass spectra, 37 of which were supplemented by nmr data, the correct solution always appeared in the answer. The utilization of mass spectra alone resulted (Table I) in a drastic curtailment of the total search space, while if nmr data were available the final output consisted usually of one entry, the correct solution. As is apparent from Table I, the first part of the program, the preliminary inference maker, is capable of solving problems where the total search space far exceeds one million isomers.

Affiliation entities Not a UNIGE publication
Citation (ISO format)
DJERASSI, Carl et al. Applications of artificial intelligence for chemical inference. IV. Saturated amines diagnosed by their low resolution mass spectra and nuclear magnetic resonance spectra. In: Journal of the American Chemical Society, 1970, vol. 92, n° 23, p. 6831–6838. doi: 10.1021/ja00726a019
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Additional URL for this publicationhttps://pubs.acs.org/doi/abs/10.1021/ja00726a019
Journal ISSN0002-7863
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