Inverse design of chemoenzymatic epoxidation of soyabean oil through artificial intelligence-driven experimental approach

Abstract

This paper presents an inverse design methodology that utilizes artificial intelligence (AI)-driven experiments to optimize the chemoenzymatic epoxidation of soyabean oil using hydrogen peroxide and lipase (Novozym 435). First, experiments are conducted using a systematic 3-level, 5-factor Box-Behnken design to explore the effect of input parameters on oxirane oxygen content (OOC (%)). Based on these experiments, various AI models are trained, with the support vector regression (SVR) model being found to be the most accurate. SVR is then used as a fitness function in particle swarm optimization, and the suggested optimal conditions, upon experimental validation, resulted in a maximum OOC of 7.19 % (∼98.5 % relative conversion of oil to epoxy). The results demonstrate the superiority of the proposed approach over existing methods. This framework offers a general intensified process optimization strategy with minimal resource utilization that can be applied to any other process.