Autonomous mobile robots for exploratory synthetic chemistry

Tianwei Dai, Sriram Vijayakrishnan, Filip T. Szczypiński, Jean-François Ayme, Ehsan Simaei, Thomas Fellowes, Rob Clowes, Lyubomir Kotopanov, Caitlin E. Shields, Zhengxue Zhou, John W. Ward and Andrew I. Cooper ()
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Tianwei Dai: University of Liverpool
Sriram Vijayakrishnan: University of Liverpool
Filip T. Szczypiński: University of Liverpool
Jean-François Ayme: University of Liverpool
Ehsan Simaei: University of Liverpool
Thomas Fellowes: University of Liverpool
Rob Clowes: University of Liverpool
Lyubomir Kotopanov: University of Liverpool
Caitlin E. Shields: University of Liverpool
Zhengxue Zhou: University of Liverpool
John W. Ward: University of Liverpool
Andrew I. Cooper: University of Liverpool

Nature, 2024, vol. 635, issue 8040, 890-897

Abstract: Abstract Autonomous laboratories can accelerate discoveries in chemical synthesis, but this requires automated measurements coupled with reliable decision-making1,2. Most autonomous laboratories involve bespoke automated equipment3–6, and reaction outcomes are often assessed using a single, hard-wired characterization technique7. Any decision-making algorithms8 must then operate using this narrow range of characterization data9,10. By contrast, manual experiments tend to draw on a wider range of instruments to characterize reaction products, and decisions are rarely taken based on one measurement alone. Here we show that a synthesis laboratory can be integrated into an autonomous laboratory by using mobile robots11–13 that operate equipment and make decisions in a human-like way. Our modular workflow combines mobile robots, an automated synthesis platform, a liquid chromatography–mass spectrometer and a benchtop nuclear magnetic resonance spectrometer. This allows robots to share existing laboratory equipment with human researchers without monopolizing it or requiring extensive redesign. A heuristic decision-maker processes the orthogonal measurement data, selecting successful reactions to take forward and automatically checking the reproducibility of any screening hits. We exemplify this approach in the three areas of structural diversification chemistry, supramolecular host–guest chemistry and photochemical synthesis. This strategy is particularly suited to exploratory chemistry that can yield multiple potential products, as for supramolecular assemblies, where we also extend the method to an autonomous function assay by evaluating host–guest binding properties.

Date: 2024
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DOI: 10.1038/s41586-024-08173-7

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