Continuous flow synthesis of pyridinium salts accelerated by multi-objective Bayesian optimization with active learning.

ABSTRACT: We report a human-in-the-loop implementation of the multi-objective experimental design via a Bayesian optimization platform (EDBO+) towards the optimization of butylpyridinium bromide synthesis under continuous flow conditions. The algorithm simultaneously optimized reaction yield and production rate (or space-time yield) and generated a well defined Pareto front. The versatility of EDBO+ was demonstrated by expanding the reaction space mid-campaign by increasing the upper temperature limit. Incorporation of continuous flow techniques enabled improved control over reaction parameters compared to common batch chemistry processes, while providing a route towards future automated syntheses and improved scalability. To that end, we applied the open-source Python module, nmrglue, for se

SUBMITTER: Dunlap JH 

PROVIDER: S-EPMC10395269 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature