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A linear-programming reformulation of chemical stoichiometry and catalysis

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journal contribution
posted on 01.07.1995 by Raúl E Valdés-Pérez
Abstract: "We have reformulated the concept of stoichiometry of a reaction mechanism in chemistry in terms of an optimization problem in linear programming. This reformulation has two advantages. First, the concept has been formalized so that it can be carried out easily by computer program without human intervention. Second, the new formulation relates stoichiometry explicitly to reaction yield, so that the calculated stoichiometry corresponds to the ideal yield of a specified target product. This relation is not made by a previous published characterization of mechanism stoichiometry. The new formulation has been deployed to formalize also the concept of a species playing a catalytic role in a mechanism.This formalization serves within our automated pathway-elucidation project to check pathway hypotheses for compatibility with evidence of catalysis."