Comparative study on adaptive Bayesian optimization for batch cooling crystallization for slow and fast kinetic regimes

Pickles, Thomas and Mustoe, Chantal and Brown, Cameron J. and Florence, Alastair J. (2024) Comparative study on adaptive Bayesian optimization for batch cooling crystallization for slow and fast kinetic regimes. Crystal Growth and Design, 24 (3). pp. 1245-1253. ISSN 1528-7483 (https://doi.org/10.1021/acs.cgd.3c01225)

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Abstract

Crystallization kinetic parameter estimation is important for the classification, design, and scale-up of pharmaceutical manufacturing processes. This study investigates the impact of supersaturation and temperature on the induction time, nucleation rate, and growth rate for the compounds lamivudine (slow kinetics) and aspirin (fast kinetics). Adaptive Bayesian optimization (AdBO) has been used to predict experimental conditions that achieve target crystallization kinetic values for each of these parameters of interest. The use of AdBO to guide the choice of the experimental conditions reduced material usage up to 5-fold when compared to a more traditional statistical design of experiments (DoE) approach. The reduction in material usage demonstrates the potential of AdBO to accelerate process development as well as contribute to Net-Zero and green chemistry strategies. Implementation of AdBO can lead to reduced experimental effort and increase efficiency in pharmaceutical crystallization process development. The integration of AdBO into the experimental development workflows for crystallization development and kinetic experiments offers a promising avenue for advancing the field of autonomous data collection exploiting digital technologies and the development of sustainable chemical processes.

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