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Algorithm to generate reaction pathways for computer-assisted elucidation

✍ Scribed by Raúl E. Valdés-Pérez

Publisher
John Wiley and Sons
Year
1992
Tongue
English
Weight
805 KB
Volume
13
Category
Article
ISSN
0192-8651

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✦ Synopsis

An algorithm is introduced that can generate reaction-pathway hypotheses for computer-assisted elucidation. A key aspect of the algorithm is its ability to codecture reaction intermediates and products that are not input to the algorithm. The formal basis for the codecture is stoichiometry, i.e., species variables are used in the construction of a pathway, and their molecular formulas are inferred when sufficient stoichiometric constraint is placed on the variables. These codectured species have a degree of plausibility when the algorithm is used systematically to search for the simplest pathways consistent with given experimental evidence. The MECHEM system for computer-assisted elucidation under development by the author adapts this algorithm to generate initial pathway hypotheses from experimental data.

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