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Data-science driven autonomous process optimization
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DOI：10.1038/s42004-021-00550-x.png)
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An automated closed-loop system optimizes a stereoselective Suzuki-Miyaura reaction using a machine learning algorithm that incorporates unbiased and categorical process parameters. Autonomous process optimization involves the human intervention-free exploration of a range process parameters to improve responses such as product yield and selectivity. Utilizing off-the-shelf components, we develop a closed-loop system for carrying out parallel autonomous process optimization experiments in batch. Upon implementation of our system in the optimization of a stereoselective Suzuki-Miyaura coupling, we find that the definition of a set of meaningful, broad, and unbiased process parameters is the most critical aspect of successful optimization. Importantly, we discern that phosphine ligand, a categorical parameter, is vital to determination of the reaction outcome. To date, categorical parameter selection has relied on chemical intuition, potentially introducing bias into the experimental design. In seeking a systematic method for selecting a diverse set of phosphine ligands, we develop a strategy that leverages computed molecular feature clustering. The resulting optimization uncovers conditions to selectively access the desired product isomer in high yield.
Keyword:
SUZUKI-MIYAURA
CONTINUOUS-FLOW
SYSTEM
CATALYST
ARYL
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