Computer vision as a new paradigm for monitoring of solution and solid phase peptide synthesis

Yan, Chunhui; Fyfe, Calum; Minty, Laura; Barrington, Henry; Jamieson, Craig; Reid, Marc

doi:10.1039/d3sc01383a

Parallel and High Throughput Reaction Monitoring with Computer Vision

Barrington,

McCabe,

Donnachie

et al. 2024

Angewandte Chemie

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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.

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Parallel and High Throughput Reaction Monitoring with Computer Vision

Barrington,

McCabe,

Donnachie

et al. 2024

Angew Chem Int Ed

0

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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.

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A Computer Vision Approach toward Verifying CFD Models of Stirred Tank Reactors

Fyfe,

Barrington,

Gordon

et al. 2024

Org. Process Res. Dev.

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Mixing is one of the most important nonchemical considerations in the design of scalable processes. While noninvasive imaging approaches to deliver a quantifiable understanding of mixing dynamics are well-known, the use of imaging to verify computational fluid dynamics (CFD) models remains in its infancy. Herein, we use colorimetric reactions and our kinetic imaging software, Kineticolor, to explore (i) the correlation of imaging kinetics with pH probe measurements, (ii) feed point sensitivity for Villermaux−Dushman-type competing parallel reactions, and (iii) the use of experimental imaging kinetic data to qualitatively assess CFD models. We report further evidence that the influences of the stirring rate, baffle presence, and feed position on mixing in a tank reactor can be informatively captured with a camcorder and help experimentally verify CFD models. Overall, this work advances scarce little precedent in demonstrating the use of computer vision to verify CFD models of fluid flow in tank reactors.

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Computer vision as a new paradigm for monitoring of solution and solid phase peptide synthesis

Abstract: Solid-phase peptide synthesis can be monitored and optimized using non-contact computer vision methods.

Cited by 5 publications

References 51 publications

Parallel and High Throughput Reaction Monitoring with Computer Vision

Parallel and High Throughput Reaction Monitoring with Computer Vision

Parallel and High Throughput Reaction Monitoring with Computer Vision

A Computer Vision Approach toward Verifying CFD Models of Stirred Tank Reactors

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