Autonomous model-based experimental design for rapid reaction development. Issue 11 (10th August 2022)

• Record Type: Journal Article
• Authors: Knoll, Sebastian; Jusner, Clemens E.; Sagmeister, Peter; Williams, Jason D.; Hone, Christopher A.; Horn, Martin; Kappe, C. Oliver
• Is Part Of: Reaction chemistry & engineering. Volume 7:Issue 11(2022)
• Page Start: 2375
• Page End: 2384
• Publication Date: 2022-08-10
• Subjects: Reaction mechanisms (Chemistry) -- Periodicals; Chemical engineering -- Periodicals; Chemical engineering; Reaction mechanisms (Chemistry); Periodicals; 547.705
• DOI: 10.1039/d2re00208f
• Languages: English
• ISSNs: 2058-9883

Abstract

Abstract : To automate and democratize model-based experimental design for flow chemistry applications, we report the development of open-source software, Optipus. Reaction models are built in an iterative and automated fashion, for rapid reaction development. Abstract : Currently, the development of flow processes is seen as a resource intensive and specialized activity, when compared to batch processes. We describe an optimization workflow, based on newly-developed open-source software (Optipus). This procedure facilitates the automation of flow optimization experiments, collects and utilizes data in real time, and is able to autonomously perform real-time model fitting and evaluation. We highlight the application of the software to optimize a four-dimensional nucleophilic aromatic substitution and a six-dimensional photochemical benzylic bromination. Overall, the utilization of Optipus will enable early generation and use of predictive models for the identification of the sensitivity of product quality to critical parameter changes, significantly reducing development time and risks.