Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 60, Issue 43, Pages 23202-23206Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202106323
Keywords
Grignard reaction; NMR spectroscopy; process analytical technology; process control
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Funding
- Projekt DEAL
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The lack of standardization in chemistry literature leads to reproducibility difficulties and dependence on tacit knowledge; online NMR integration with automated chemical synthesis machine enables real-time analysis and adjustment of reactions; validation experiments demonstrate the potential of Chemputer in dynamically controlling synthesis processes.
A big problem with the chemistry literature is that it is not standardized with respect to precise operational parameters, and real time corrections are hard to make without expert knowledge. This lack of context means difficult reproducibility because many steps are ambiguous, and hence depend on tacit knowledge. Here we present the integration of online NMR into an automated chemical synthesis machine (CSM aka. Chemputer which is capable of small-molecule synthesis using a universal programming language) to allow automated analysis and adjustment of reactions on the fly. The system was validated and benchmarked by using Grignard reactions which were chosen due to their importance in synthesis. The system was monitored in real time using online-NMR, and spectra were measured continuously during the reactions. This shows that the synthesis being done in the Chemputer can be dynamically controlled in response to feedback optimizing the reaction conditions according to the user requirements.
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