Parallel and high throughput reaction monitoring with computer vision

Barrington, Henry and McCabe, Timothy J.D. and Donnachie, Kristin and Fyfe, Calum and McFall, Aaron and Gladkikh, Marina and McGuire, Jake and Yan, Chunhui and Reid, Marc (2024) Parallel and high throughput reaction monitoring with computer vision. Angewandte Chemie International Edition. ISSN 1433-7851 (https://doi.org/10.1002/anie.202413395)

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Abstract

We report the development and applications of a computer vision based reaction monitoring method for parallel and high throughput experimentation (HTE). Whereas previous efforts reported methods to extract bulk kinetics of one reaction from one video, this new approach enables one video to capture bulk kinetics of multiple reactions running in parallel. Case studies, in and beyond well-plate high throughput settings, are described. Analysis of parallel dye-quenching hydroxylations, DMAP-catalysed esterification, solid-liquid sedimentation dynamics, metal catalyst degradation, and biologically-relevant sugar-mediated nitro reduction reactions have each provided insight into the scope and limitations of camera-enabled high throughput kinetics as a means of widening known analytical bottlenecks in HTE for reaction discovery, mechanistic understanding, and optimisation. It is envisaged that the nature of the multi-reaction time-resolved datasets made available by this analytical approach will later serve a broad range of downstream efforts in machine learning approaches to exploring chemical space.

ORCID iDs

Barrington, Henry, McCabe, Timothy J.D. ORCID logoORCID: https://orcid.org/0009-0002-2524-0513, Donnachie, Kristin, Fyfe, Calum, McFall, Aaron, Gladkikh, Marina, McGuire, Jake, Yan, Chunhui and Reid, Marc ORCID logoORCID: https://orcid.org/0000-0003-4394-3132;
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