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

Autor: Simon Rohrbach, Mindaugas Šiaučiulis, Greig Chisholm, Petrisor-Alin Pirvan, Michael Saleeb, S. Hessam M. Mehr, Ekaterina Trushina, Artem I. Leonov, Graham Keenan, Aamir Khan, Alexander Hammer, Leroy Cronin
Rok vydání: 2022
Předmět:
Zdroj: Science (New York, N.Y.). 377(6602)
ISSN: 1095-9203
0036-8075
Popis: 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 ChemPU’s 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.
Databáze: OpenAIRE
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