Petsagkourakis, P; Galvanin, F; (2020) Safe model-based design of experiments using Gaussian processes. Computers & Chemical Engineering 10.1016/j.compchemeng.2021.107339. (In press).

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Abstract

The construction of kinetic models has become an indispensable step in developing and scale-up of processes in the industry. Model-based design of experiments (MBDoE) has been widely used to improve parameter precision in nonlinear dynamic systems. Such a framework needs to account for both parametric and structural uncertainty, as the physical or safety constraints imposed on the system may well turn out to be violated, leading to unsafe experimental conditions when an optimally designed experiment is performed. In this work, Gaussian processes are utilized in a two-fold manner: 1) to quantify the uncertainty realization of the physical system and calculate the plant-model mismatch, 2) to compute the optimal experimental design while accounting for the parametric uncertainty. TheOur proposed method, Gaussian process-based MBDoE (GP-MBDoE), guarantees the probabilistic satisfaction of the constraints in the context of the model-based design of experiments. GP-MBDoE is assisted with the use of adaptive trust regions to facilitate a satisfactory local approximation. The proposed method can allow the design of optimal experiments starting from limited preliminary knowledge of the parameter set, leading to a safe exploration of the parameter space. This method’s performance is demonstrated through illustrative case studies regarding the parameter identification of kinetic models in flow reactors.

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