Digital discovery and the new experimental frontier

Abstract

The digitisation of chemistry has had a profound effect on the field by boosting the efficiency of information retrieval and data recording, and by automating repetitive laboratory operations. Increasingly complex molecules — both known and de novo — can be rapidly accessed with unprecedented speed and reproducibility. Despite progress as measured by these quantitative productivity metrics, a qualitative transformation in the design and structure of experimentation has yet to materialise. Here, we explore digitisation's role in a larger paradigm shift in experimental chemistry not just as a means of automated execution of procedures but dynamically sensing, interpreting, and manipulating chemical processes in real-time. This paradigm shift is characterised by transitioning from single-point measurements to continuous observation; from homogeneous to spatially organised systems; and from fixed linear experimental procedures to dynamic, branched “programs” that can unfold based on real-time feedback. This shift will enable new types of objectives in experimental chemistry, such as responsiveness, adaptability and persistence, expanding beyond static quantities like product structure, yield and purity. We explore the innovations needed to enable these transitions; the open questions they raise; and how digitisation can catalyse chemistry's evolution beyond its existing confines.