Inventors:
Ilie Fishtik - Worcester MA, US
Caitlin Callaghan - Dover NH, US
Ravindra Datta - Worcester MA, US
International Classification:
C12Q001/68
G06F019/00
G01N033/48
G01N033/50
G01N031/00
Abstract:
A method and apparatus for reaction route (RR) network analysis is provided in analogy with electrical networks and is based on the combined use of RR theory, graph theory, and Kirchhoff's laws. The result is a powerful new approach of “RR graphs” that is useful in not only topological representation of complex reactions and mechanisms but, when combined with techniques of electrical network analysis, is able to provide revealing insights into the mechanism as well as the kinetics of the overall reactions involving multiple elementary reaction steps including the effect of topological constraints. Unlike existing graph theory approaches of reaction networks, the present invention approach is suitable for linear as well as non-linear kinetic mechanisms and for single and multiple overall reactions. The methodology has broad applicability including atmospheric networks, metabolic networks, and catalytic reaction mechanisms.