Simulating and Fitting Data for Chemical Reactions

[Namir]

(12-01-2019 11:32 PM)SlideRule Wrote:  A closing suggested reference: Linear or Nonlinear Least-Squares Analysis of Kinetic Data

BEST!
SlideRule

Thanks for the reference. My study handles emulating the collection of lab data in two cases:

1) Analytical solution to the chemical reaction's differential equation is available. This approach allows the code to calculate concentrations of reactants/products or related information vs time. The values obtained are accurate.
2) Analytical solution to the chemical reaction's differential equation is NOT available due to the complexity of the ODE(s). The method I suggest is to use a numerical ODE solver (I chose Runge-Kutta-Fehlberg) to simulate the concentrations of the various chemicals involved in the chemical reaction being studied.

Of course if you have actual concentrations of chemicals measure in actual chemistry labs, then you don't need the above two methods.

I use a function (a custom version of a numerical ODE solver) to feed to the optimization method and primarily calculate the values for the reaction rate constants, and secondarily calculate either the initial (or equilibrium) values for the concentration of various chemicals. The values for the reaction rate constants are the main prize. The values for the concentrations give us an idea about errors in measurements and are of secondary importance.