School of Chemistry, the University of Glasgow, University Avenue, Glasgow G12 8QQ, UK.
Science. 2022 Jul 8;377(6602):172-180. doi: 10.1126/science.abo0058. Epub 2022 Jul 7.
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.
尽管潜力巨大，但过去几十年来，合成化学的自动化仅取得了渐进式的进展。我们提出了一个自动执行的化学反应数据库，其中包含 100 个分子，代表了当代有机合成中发现的各种反应。这些反应包括过渡金属催化偶联反应、杂环形成、官能团转化和多组分反应。化学反应代码或 χDL 已被存储在数据库中，用于版本控制、验证、协作和数据挖掘。在这些合成中，数据库中有超过 50 个条目已经被下载并在七个模块化化学计算机中进行了机器人运行，其产率和纯度与专家化学家的相当。我们还展示了使用与平台无缝耦合并使用相同语言编程的色谱模块自动纯化一系列化合物的能力。
