Deductive assistance for elucidation of chemical reaction pathways

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. The author is supported by a Graduate Fellowship from the Avionics Laboratory at Wright-Patterson Air Force Base, awarded by Universal Energy Systems. The views and conclusions contained in this document are those of the author and should not be interpreted as representing the official policies, either expressed or implied, of the U.S. government or Universal Energy Systems.