Modelling of Chemical Reaction Systems — Parameter Redundancy and Effective Kinetics

Summary

It is shown, that in complex chemical reaction systems a very high redundancy in the parameter space of kinetic rate constants occurs which renders the determination of kinetic data difficult or often impossible. Two methods which overcome this parameter redundancy are presented. In the first procedure effective parameters are locally defined and adapted during a standard optimization procedure. The second method approximates the kinetic behaviour of measured concentrations with a neural network. Both methods are analysed on the basis of an example reaction; for the neural modelling we present also numerical results.