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Optimization of the Ugi Reaction Using Parallel Synthesis and Automated Liquid Handling

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Digitizing Chemistry Using the Chemical Processing Unit: From Synthesis to Discovery.

Liam Wilbraham¹, S Hessam M Mehr¹, Leroy Cronin¹

¹School of Chemistry, The University of Glasgow, University Avenue, Glasgow G12 8QQ, United Kingdom.

Accounts of Chemical Research

|December 28, 2020

Summary

Digitizing chemistry creates a universal standard for describing procedures, linking chemical ontologies to hardware for automated synthesis. This revolutionizes collaboration, safety, and discovery of new molecules and reactions.

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Area of Science:

* Digital chemistry and chemical informatics.
* Automation and robotics in chemical synthesis.
* Computational chemistry and cheminformatics.

Background:

* Traditional chemistry relies on manual processes, limiting reproducibility and scalability.
* Advancements in automation and machine learning are transforming chemical research.
* A universal standard for chemical procedures is needed to bridge the gap between abstract concepts and physical execution.

Purpose of the Study:

* To define and advocate for the digitization of chemistry as a paradigm shift.
* To outline the architecture of a chemical state machine for universal procedure execution.
* To highlight the potential of digital chemistry to revolutionize synthesis, optimization, and discovery.

Main Methods:

* Developing an abstracted process ontology of chemistry linked to bespoke hardware.
* Creating a chemical programming language for precise instruction sets.
* Integrating sensor systems and high-resolution spectroscopy for closed-loop autonomous experiments.
* Utilizing graph-based approaches for hardware module description and chemical code compilation.

Main Results:

* Establishment of a universal standard for describing and disseminating chemistry procedures.
* Enhanced collaboration, reproducibility, safety, cost-efficiency, and reduced labor in chemical synthesis.
* Broadened accessible chemical space and accelerated discovery of novel molecules and reactions.
* Enabled autonomous navigation of process space for synthesis, optimization, and discovery.

Conclusions:

* The digitization of chemistry, through a chemical state machine, offers a universal standard for executing chemical transformations.
* This digital approach promises to significantly enhance efficiency, safety, and collaborative potential in chemical research.
* Programmable robotic chemical systems, integrated with sensors and analytics, will expand synthetic accessibility and drive innovation.