Unveiling the knowledge of a RAFT polymerization database obtained from an automated parallel synthesizer

Abstract

An automated parallel synthesizer has been utilized to perform 539 polymerization kinetic experiments in a semi-automated high-throughput approach utilizing size exclusion chromatography and NMR spectroscopy for characterization. The polymerization parameters were systematically varied between 16 different monomers, seven RAFT agents and three solvents. More than 7200 data points were obtained and curated into 234 accurately described and successful reaction kinetics. The kinetic curves were fitted with appropriate negative growth functions, thereby enabling interpolation between the sampling times. The resulting knowledge is made available via a web interface to allow a quick search for the optimal reaction conditions for synthesizing a polymer with desired properties such as a defined molar mass. This work can be regarded both, as a demonstration of using a high-throughput approach to generate a reliable database, which is also in accordance with the FAIR principles, and further, as an explanatory data augmentation of such datasets, visualizing their inherent limitations and potentials in utilization.