Autonomous model-based experimental design for rapid reaction development

Sebastian Knoll, Clemens E. Jusner, Peter Sagmeister, Jason D. Williams, Christopher A. Hone, Martin Horn*, C. Oliver Kappe

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish
Pages (from-to)2375-2384
Number of pages10
JournalReaction Chemistry and Engineering
Issue number11
Publication statusPublished - 2 Aug 2022

ASJC Scopus subject areas

  • Catalysis
  • Chemistry (miscellaneous)
  • Chemical Engineering (miscellaneous)
  • Process Chemistry and Technology
  • Fluid Flow and Transfer Processes


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