A. L. Nagy, D. Papp, J. Tóth
Treating a realistic problem in any field of reaction kinetics raises a series of problems: we review these illustrated with examples using ReactionKinetics, a Mathematica based package.
J. Tóth, A. L. Nagy, D. Papp
Requirements are formulated for a reaction kinetics package to be useful for an as wide as possible circle of users and illustrated with examples using ReactionKinetics, a Mathematica based package.
Tibor Nagy, János Tóth, Tamás Ladics
The goal of the paper is to automatize the selection of mechanisms which are able to describe a set of measurements. In order to do so first we construct a set of possible mechanism fulfilling chemically reasonable requirements with a given number of species and reaction steps. Then we try to fit all the mechanisms, and offer the best fitting one to the chemist for further analysis. The method can also be used to a kind of lumping: to reproduce the results of a big mechanism using a smaller one, with less number of species. We show two applications: one on an artificial example and another one on a small real life data.