High Throughput Multidimensional Kinetic Screening in Continuous Flow Reactors

An automated high throughput multidimensional reaction screening platform based on an inline Fourier-transform infrared spectroscopy is presented. By combining flow chemistry, machine automation and inline analysis, the platform is able to screen reactions in multidimensions (residence time, monomer concentration, degree of polymerization, reaction temperature and monomer conversion) rapidly and efficiently way. Kinetic data libraries associated with high data precision (absolute error <4 %), high reproducibility and high data density are built with ease from the platform. To test the method, we screened the reversible addition-fragmentation chain transfer polymerization of methyl acrylate in unmatched detail, and the ring opening metathesis polymerization of methyl-5-norbornene-2-carboxylate. The method we introduce is a key step in providing big data for data driven research in the future, and already at present allows for precise prediction of reaction outcomes within the high-dimensional chemical parameter space that is screened.

Automated summary

Describes an automated high-throughput multidimensional reaction screening platform based on an inline Fourier-transform infrared spectroscopy. The platform combines flow chemistry, machine automation, and inline analysis to rapidly and efficiently screen reactions in multiple dimensions. It enables the construction of kinetic data libraries with high precision, reproducibility, and data density. The method allows for precise prediction of reaction outcomes within the high-dimensional chemical parameter space that is screened, and is a key step in providing big data for data-driven research.