| Abstract |
Automating the generation of suitable kinetic models could dramatically improve its application to novel reactions. Therefore, a software tool was developed to automati-cally propose rate equations for a catalytic reaction, purely based on experimental data. The tool screens initial rate equations (from a comprehensive, theoretical, physically meaningful library) by comparing their predicted trends with those present in the experimental data, thereby eliminating the rate equations that cannot reproduce the trends in the data. Afterward, the feasible rate equations are ranked based on trend similarity, resulting in an ordered list of rate equations ready for regression. For most of the tested literature datasets, the tool proposed the same rate equation as experienced researchers. This is a key first step into the automation of kinetic modeling that, once generalized, will allow its widespread use in the understanding of catalytic reactions. |
