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Automated Dynamic Flow Experimentation for Rapid Kinetic Fitting of Transition Metal Catalysis
Florian L Wagner1,2, Klara Silber1,2, Tobias A Doliner3
1Institute of Chemistry, University of Graz, Graz, Heinrichstrasse 28, Austria.
Angewandte Chemie (International Ed. in English)
|May 15, 2026
Summary
Researchers developed an automated dynamic flow platform for kinetic modeling in chemical reactions. This system successfully identifies reaction mechanisms and optimizes parameters for complex catalytic transformations.
Area of Science:
- Chemical Engineering
- Reaction Kinetics
- Catalysis
Background:
- Automated flow platforms are established for chemical reaction optimization but face challenges in kinetic investigations due to the need for mechanistic model identification.
- Accurate kinetic models are crucial for understanding and optimizing complex chemical transformations.
Purpose of the Study:
- To develop an automated dynamic flow experimentation platform capable of identifying accurate mechanistic models for chemical reactions.
- To demonstrate the platform's effectiveness in automatically fitting kinetic parameters and selecting the most appropriate kinetic model from a candidate set.
Main Methods:
- Development of an automated dynamic flow experimentation platform.
- Application of the platform to three complex transition metal catalyzed reactions: Buchwald-Hartwig, Re-catalyzed oxygen atom transfer, and Cu-catalyzed C─H activation.
- Utilizing multi-objective Bayesian optimization for model refinement and seamless transfer of optimized parameters to continuous flow validation.
Main Results:
- The platform successfully performed automated dynamic flow experiments, parameter fitting, and kinetic model identification for the tested catalytic reactions.
- Validated the workflow's efficacy by transferring optimized model parameters (Pareto-optimal and non-Pareto-optimal) to continuous flow experiments.
- Demonstrated the platform's capability to handle complex transition metal-catalyzed transformations.
Conclusions:
- The developed automated dynamic flow platform effectively addresses the challenges in kinetic investigations by enabling automatic model identification and parameter fitting.
- The platform streamlines the process of kinetic modeling and optimization for complex catalytic reactions, paving the way for more efficient chemical process development.
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