Digitization and validation of a chemical synthesis literature database in the ChemPU

Rohrbach, S. et al. (2022) Digitization and validation of a chemical synthesis literature database in the ChemPU. Science, 377(6602), pp. 172-180. (doi: 10.1126/science.abo0058)

Abstract

Despite huge potential, automation of synthetic chemistry has only made incremental progress over the past few decades. We present an automatically executable chemical reaction database of 100 molecules representative of the range of reactions found in contemporary organic synthesis. These reactions include transition metal–catalyzed coupling reactions, heterocycle formations, functional group interconversions, and multicomponent reactions. The chemical reaction codes or χDLs for the reactions have been stored in a database for version control, validation, collaboration, and data mining. Of these syntheses, more than 50 entries from the database have been downloaded and robotically run in seven modular chemputers with yields and purities comparable to those achieved by an expert chemist. We also demonstrate the automatic purification of a range of compounds using a chromatography module seamlessly coupled to the platform and programmed with the same language.

• Item Type: Articles
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Keenan, Mr Graham and Chisholm, Dr Greig and Leonov, Mr Artem and Trushina, Mrs Ekaterina and Siauciulis, Mr Mindaugas and Saleeb, Dr Michael and Pirvan, Mr Petrisor-Alin and Rohrbach, Mr Simon and Hammer, Mr Alexander and Khan, Dr Aamir and Mehr, Dr Hessam and Cronin, Professor Lee
• Authors: Rohrbach, S., Šiaučiulis, M., Chisholm, G., Pirvan, P.-A., Saleeb, M., Mehr, S. H. M., Trushina, E., Leonov, A. I., Keenan, G., Khan, A., Hammer, A., and Cronin, L.
• College/School: College of Science and Engineering > School of Chemistry
• Journal Name: Science
• Publisher: American Association for the Advancement of Science
• ISSN: 0036-8075
• ISSN (Online): 1095-9203
• Published Online: 07 July 2022
• Copyright Holders: Copyright © 2022 The Authors
• First Published: First published in Science 377(6602): 172-180
• Publisher Policy: Reproduced in accordance with the publisher copyright policy
• Data DOI: 10.5281/zenodo.6534009

Project Code	Award No	Project Name	Principal Investigator	Funder's Name	Funder Ref	Lead Dept
190796		Programmable 'Digital' Synthesis for Discovery and Scale-up of Molecules, Clusters and Nanomaterials	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/L023652/1	Chemistry
301241		Ultra-Reduced Polyoxometalates as Electron-Coupled-Proton-Systems for Energy Storage	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/R020914/1	Chemistry
304037		EPSRC International Centre-to-Centre Cronin	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/S030603/1	Chemistry
300591		Programmable Molecular Metal Oxides (PMMOs) - From Fundamentals to Application	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/R01308X/1	Chemistry
302667		3DSynth: Design and fabrication of cartridges for digital chemical synthesis	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/S017046/1	Chemistry
303747		Digital-Chemical-Robotics for Translation of Code to Molecules and Complex Chemical Systems	Leroy Cronin	Engineering and Physical Sciences Research Council (EPSRC)	EP/S019472/1	Chemistry
172151		SMARTPOM: Artificial-Intelligence Driven Discovery and Synthesis of Polyoxometalate Clusters	Leroy Cronin	European Research Council (ERC)	670467	Chemistry
302959		Microbial deployment of new-to-nature chemistries for refactoring the barriers between living and non-living matter	Leroy Cronin	European Commission (EC)	766975	Chemistry
300851		Programmable Multiplexed Droplets and Arrays Containing Reaction Networks	Leroy Cronin	Defense Advanced Research Projects Agency (DARPA)	W911NF-18-2-0036	Chemistry