Assessment of data‐driven modeling approaches for chromatographic separation processes

Abstract

Chromatographic separation processes are described by nonlinear partial differential and algebraic equations, which may result in high computational cost, hindering further online applications. To decrease the computational burden, different data‐driven modeling approaches can be implemented. In this work, we investigate different strategies of data‐driven modeling for chromatographic processes, using artificial neural networks to predict pseudo‐dynamic elution profiles, without the use of explicit temporal information. We assess the performance of the surrogates trained on different dataset sizes, achieving good predictions with a minimum of 3400 data points. Different activation functions are used and evaluated against the original high‐fidelity model, using accuracy, interpolation, and simulation time as performance metrics. Based on these metrics, the best performing data‐driven models are implemented in a process optimization framework. The results indicate that data‐driven models can capture the nonlinear profile of the process and that can be considered as reliable surrogates used to aid process development.