Automated kinetic model identification via cloud services using model-based design of experiments

Abstract

Industry 4.0 has birthed a new era for the chemical manufacturing sector, transforming reactor design and integrating digital twin into process control. To bridge the gap between autonomous chemistry development, on-demand manufacturing and real-time optimization, we developed a cloud-based platform driven by model-based design of experiment (MBDoE) algorithms integrated in a simulation software for model identification (SimBot) to remotely coordinate a smart flow reactor, also known as the LabBot, sited in a different location. With real-time data and setpoints synchronization, MBDoE was able to identify kinetic models using a limited number of experimental runs. Within this platform, two pharmaceutically relevant syntheses were investigated as case studies: amide formation and nucleophilic aromatic substitution. A new kinetic model providing statistically adequate data description within the whole investigated experimental design space was identified for the amide formation reaction. The model for the nucleophilic aromatic substitution with a well-known but complex mechanism was accurately identified ensuring a statistically precise estimation of kinetic parameters.

Graphical abstract: Automated kinetic model identification via cloud services using model-based design of experiments

Supplementary files

Article information

Article type
Paper
Submitted
24 Jan 2024
Accepted
25 Mar 2024
First published
28 Mar 2024
This article is Open Access
Creative Commons BY license

React. Chem. Eng., 2024, Advance Article

Automated kinetic model identification via cloud services using model-based design of experiments

E. Agunloye, P. Petsagkourakis, M. Yusuf, R. Labes, T. Chamberlain, F. L. Muller, R. A. Bourne and F. Galvanin, React. Chem. Eng., 2024, Advance Article , DOI: 10.1039/D4RE00047A

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