With the problem formulated, we can now write an input file for the GDOC program. A data file must also be made which contains the time, absorbance, and the standard deviation of the absorbance. In order to scale the problem correctly, the standard deviation has been divided by 100. In order to get the actual χ2 values from the output it is necessary to multiply the global optimum found by 1002.
An input file and data set for an experiment at T = 298 K is given here:
Input file: chi298.oai
Data file: chi298.inp
An input file and data set for an experiment at T = 323 K is given here:
Input file: chi323.oai
Data file: chi323.inp