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Applications of artificial intelligence for chemical inference—V. An approach to the computer generation of cyclic structures. Differentiation between all the possible isomeric ketones of compositon C 6 H 10 O
Author(s) -
Sheikh Younus M.,
Buchs Armand,
Delfino Allan B.,
Schroll Gustav,
Duffield A. M.,
Djerassi Carl,
Buchanan B. G.,
Sutherland G. L.,
Feigenbaum E. A.,
Lederberg J.
Publication year - 1970
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.1210040150
Subject(s) - composition (language) , inference , identification (biology) , computer program , biological system , chemistry , computer science , algorithm , artificial intelligence , programming language , philosophy , linguistics , botany , biology
The computer program DENDRAL has been modified so as to include cyclic structures for the first time. As a result a list of all the possible isomers (linear and cyclic) of selected compositions can now be generated. The number of cyclic structures exceeds that of the linear molecules for a given composition. A method, based on their physical properties (i.r., n.m.r. and mass spectra), for the identification of each of the 27 possible ketones (exclusive of 5 cyclopropanones) of composition C 6 H 10 O is described.