Agunloye, E., Petsagkourakis, P., Yusuf, M. et al. (5 more authors) (2024) Automated kinetic model identification via cloud services using model-based design of experiments. Reaction Chemistry and Engineering. ISSN 2058-9883
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © The Royal Society of Chemistry 2024. This is an open access article under the terms of the Creative Commons Attribution License (CC-BY-3.0). |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemical & Process Engineering (Leeds) The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Inorganic Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 26 Apr 2024 08:45 |
Last Modified: | 26 Apr 2024 08:45 |
Status: | Published online |
Publisher: | Royal Society of Chemistry |
Identification Number: | 10.1039/d4re00047a |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:211923 |