Researchers at the University of Pretoria have developed a platform for performing a closed loop reaction optimisation by integrating a Uniqsis FlowSyn Maxi continuous flow reactor with an analytical HPLC.
Dr Mark Ladlow, Uniqsis’ Chief Scientific Officer, said: “‘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.”
A Bayesian optimisation algorithm uses the new data to suggest an improved set of reaction conditions for the next experiment
Ladlow continued: “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.
