Features of the Inverse Problem

An attempt to process experimental kinetic data without computer aid can be a very laborious or even impossible task. In this chapter, we will discuss general approaches to the solution of inverse problems using mathematical suites (mostly Mathcad). 

Chemical kinetics give the following equation for the concentration C of a reagent i over time t, at constant volume and temperature  

Korobov and V.F. Ochkov, Chemical Kinetics with Mathcad and Maple, DOI 10.1007/978-3-7091-0531-3 4, Springer-VerlagAVien 2011 

In these equations, / defines the component j defines the step n is the reaction order on the component v is a stoichiometric coefficient A is a rate constant and C o is initial concentration. If the component concentrations C/ exp at the different moments of time are known from experiment, than a general approach to finding 

Other computational approach, in case of analytically integrable kinetic equations, is based on non-linear approximation (genfit) or optimization tools (minimize). One should remember that the overall success of the calculation can depend greatly on reasonable initial guesses.  

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