Automatic kinetic model selection based on concentration vs. time curves

2019. 04. 11. 12:15
János Tóth (Tibor Nagy,Tamás Ladics)

The goal of the paper is to automatize the build and parametrization of kinetic reaction mechanisms of mass action type that can describe a set of experimentally measured concentration vs. time curves.

In order to do so first we build a set of possible mechanism fulfilling chemically reasonable requirements with a given number of real or fictitious species and reaction steps. This part heavily relies on results of formal reaction kinetics (or: Chemical Reaction Network Theory) and uses our program package ReactionKinetics written in the Wolfram language. Then we fit all the mechanisms, and offer the best one to the chemist to help explain the underlying chemical phenomenon or to use it for predictions. 

The method can also be used to do a kind of lumping in order to generate a model that can reproduce the simulation results of a detailed mechanism with less number of real or fictitious species. The simplified model can be used to effectively accelerate spatially inhomogeneous simulations. We demonstrate the use of the method via two simple examples: on an artificial, simulated set of data and on a small real life data.

Az előadás a Formális reakciókinetikai szeminárium előadása.