Data mining crystallization kinetics

Brown, Cameron and Maldonado, Diego and Vassileiou, Antony and Johnston, Blair and Florence, Alastair (2020) Data mining crystallization kinetics. Preprint / Working Paper. ChemRxiv.

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Abstract

Population balance model is a valuable modelling tool which facilitates the optimization and understanding of crystallization processes. However, in order to use this tool, it is necessary to have previous knowledge of the crystallization kinetics, specifically crystal growth and nucleation. The majority of approaches to achieve proper estimations of kinetic parameters required experimental data. Across time, a vast literature about the estimation of kinetic parameters and population balances have been published. Considering the availability of data, this work built a database with information on solute, solvent, kinetic expression, parameters, crystallization method and seeding. Correlations were assessed and clusters structures identified by hierarchical clustering analysis. The final database contains 336 data of kinetic parameters from 185 different sources. The data were analysed using kinetic parameters of the most common expressions. Subsequently, clusters were identified for each kinetic model. With these clusters, classification random forest models were made using solute descriptors, seeding, solvent, and crystallization methods as classifiers. Random forest models had an overall classification accuracy higher than 70% whereby they were useful to provide rough estimates of kinetic parameters, although these methods have some limitation

ORCID iDs

Brown, Cameron ORCID logoORCID: https://orcid.org/0000-0001-7091-1721, Maldonado, Diego, Vassileiou, Antony ORCID logoORCID: https://orcid.org/0000-0001-8146-8972, Johnston, Blair ORCID logoORCID: https://orcid.org/0000-0001-9785-6822 and Florence, Alastair ORCID logoORCID: https://orcid.org/0000-0002-9706-8364;
CORE (COnnecting REpositories)