The input data and processed FTIR data from the dynamic runs were passed on to the developed software in Julia (Figure ). The timestamps of the process parameters and measurement points were automatically interpolated to a uniform time axis. The operator must simply define the reactor setup (volume) in the software. In our case the reactor setup was comprised of two different segments. The first segment was the heated reactor part and the second segment was the tubing to the measurement point. Another input for the software is the reaction network. The change of reaction component concentrations, as a function of the transport and the kinetics, can be simulated with differential equations. Different global optimizers have been tested resulting the NLopt-BOBYQA algorithm as the most favored one in terms of performance and speed (see supporting information). Additionally, the refinement of the optimized parameters is achieved using a Nelder-Mead algorithm. The boundaries for the refinement are within +5% to -5% of the obtained global optimum.