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Automatic kinetic model generation and selection based on concentration versus time curves |
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| Authors: | Tibor Nagy János Tóth Tamás Ladics |
| Institution: | 1. Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Budapest, Hungary;2. Laboratory for Chemical Kinetics, Eötvös Loránd University, Budapest, Hungary
Department of Mathematical Analysis, Budapest University of Technology and Economics, Budapest, Hungary;3. Department of Science and Engineering, John von Neumann University, Kecskemét, Hungary |
| Abstract: | The goal of the paper is to automatize the construction and parameterization of kinetic reaction mechanisms that can describe a set of experimentally measured concentration versus time curves. Using the framework and theorems of formal reaction kinetics, first, we build a set of possible mechanisms with a given number of measured and unmeasured (real or fictitious) species and reaction steps that fulfill some chemically reasonable requirements. Then we fit all the corresponding mass-action kinetic models and offer the best one to the chemist to help explain the underlying chemical phenomenon or to use it for predictions. We demonstrate the use of the method via two simple examples: on an artificial, simulated set of data and on a small real-life data set. The method can also be used to do a kind of lumping to generate a model that can reproduce the simulation results of a detailed mechanism with less species and thereby can largely accelerate spatially inhomogeneous simulations. |
| Keywords: | automatically generated models fitting rate coefficients inverse problem of reaction kinetics model parameterization reaction networks reduced models |