Date of Original Version



Technical Report

Rights Management

All Rights Reserved

Abstract or Description

Abstract: "A deductive framework is introduced to assist with elucidation of chemical reaction pathways. Given an overall, unbalanced, reaction scheme, a list of specific pathways is inferred that account for the transformation of the reagents into known products. One use of the framework is to infer a list of simplest such pathways, i.e., those having fewest steps and species. This list can serve as an initial set of candidate hypotheses. For some reaction schemes, the list of simplest pathways contains only a few candidates. The scope of our current implementation consists of all three-step pathways, having any number of species."