Automated approaches, reaction parameterisation, and data science in organometallic chemistry and catalysis: towards improving synthetic chemistry and accelerating mechanistic understanding

Automation technologies and data science techniques have been successfully applied to optimisation and discovery activities in the chemical sciences for decades. As the sophistication of these techniques and technologies have evolved, so too has the ambition to expand their scope of application to problems of significant synthetic difficulty. Of these applications, some of the most challenging involve investigation of chemical mechanism in organometallic processes (with particular emphasis on air- and moisture-sensitive processes), particularly with the reagent and/or catalyst used. We discuss herein the development of enabling methodologies to allow the study of these challenging systems and highlight some important applications of these technologies in problems of considerable interest to applied synthetic chemists. This review discusses the use of automation for organometallic reactions to generate rich datasets and, with statistical analysis and reaction component parameterisation, how organometallic reaction mechanisms can be probed to gain understanding.