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Closed Loop Reaction Optimization

Uniqsis report how researchers at the University of Pretoria (South Africa) have developed a general platform for performing closed loop reaction optimisation by integrating a Uniqsis FlowSyn Maxi continuous flow reactor with an analytical HPLC. In the reported work* the FlowSyn Maxi was controlled over ethernet using an open-source Node-Red dashboard running on a Raspberry Pi linked to the single objective optimisation algorithm.

Dr Mark Ladlow, Uniqsis Chief Scientific Officer commented “‘Optimising chemical reactions is an important but time-consuming iterative process. Flow chemistry affords an automated and precise method for performing chemical reactions that is well suited to performing autonomous reaction optimisation under computer control in a closed feedback loop using a suitable optimisation algorithm. Closed-loop control of a flow chemistry reactor is a sequential process whereby the result of each experiment is compared with the desired optimal outcome (in this case, the space-time yield of the reaction). A Bayesian optimisation algorithm then uses the new data to suggest an improved set of reaction conditions for the next experiment. Using real experimental data to update a probabilistic model for the reaction can allow the optimal outcome to be realised more quickly”.

The utility of the University of Pretoria open-source software approach, using the FlowSyn Maxi, was demonstrated by the semi-autonomous optimisation of a representative allylation reaction performed over 33 iterations in a 12-hour period. Beneficially, other Uniqsis flow chemistry instruments may be incorporated into the open-source dashboard to extend this approach to alternative system configurations, potentially capable of performing and optimising a wide range of chemical reactions.

To read the University of Pretoria paper* in full please visit https://rsc.li/3x3FPHU