Chemputation

The concept of a chemputer and chemputation refers to the automation and digitization of chemical synthesis and discovery.

The chemputer is a concept that establishes the field of digital chemistry as it describes the abstraction of a robotic platform capable of automating and standardizing the process of controlling chemical reactions and chemical synthesis. The first chemputer was invented by the Lee Cronin and his team at the University of Glasgow, first proposed in 2012, and the concept of programming chemical reactions was then published in 2016.

Chemputation is the universal code-enabled control of chemical reactions using a standard language and ontology. This involves the use of a standard hardware abstraction that can run the four unit operations of chemical synthesis: 1) reaction; 2) work-up; 3) isolation; 4) purification. The goal of chemputation is to establish a universal code-driven system for the design and execution of chemical code for exploring chemical space, finding reactivity, new reactions, new molecules, and ensuring reproducible code for chemical synthesis. A key aspect is the development of the first programming language for chemistry. Key benefits for the implementation of the language include reliability, interoperability, collaboration, remove ambiguity, lower cost, increase safety, open up discovery, molecular customization, and publication of executable chemical code. Cronin spoke about the concept of chemputation on the Lex Fridman Podcast

The chemputer could be programmed to perform a wide variety of chemical reactions, including solid-phase peptide synthesis, iterative cross-coupling, and accessing reactive, unstable diazirines. It is designed to perform these reactions in a single, unified system with high yields and purity. The development of universal and modular hardware that can be automated using one software system makes a wide variety of batch chemistry accessible. The chemputer has been used in the generation of chemical libraries, the exploration of chemical and process space, and the development of workflows for prospecting library formation. It has also been used in the synthesis of influential coordination complexes, demonstrating the automation of many of the workflows used for library generation.

The chemputer and chemputation has received a lot of media attention.