Rapid Online Analysis of Reactions (ROAR)

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Data science and digital technologies have been hailed as the new industrial revolution for the 21st Century. It is already having a transformative effect on many scientific disciplines, e.g. 'Big data' in physics, artificial intelligence (AI) in robotics, quantum computing, and mathematical biology. However, its potential impact on the molecular sciences has remained largely unexplored. Currently, the speed and efficiency of synthesis (including scale-up) remain a bottleneck in the development of healthcare, agrochemicals, molecular electronics, smart materials and other emerging fields. A chemical reaction is highly complex system containing many interdependent variables. Development of fully autonomous reactor ('synthesis machine') will depend on our ability to capture and interpret data accurately, so that we can not only generate new knowledge, but also to devise effective methods to predict reaction outcomes from a given set of conditions (precursors, reagents, catalyst, solvent, temperature, etc). To overcome the challenge, chemists needs to be able to be familiar with and able to execute data-rich experiments. This will require substantial capital investment in equipment and expertise that are currently beyond the means of academic laboratories.The central ethos of ROAR is to transform the landscape and practice of molecular science, by promoting high-throughput, automated experimentation to promote a data-rich approach to chemical synthesis, including the application of mathematical and statistical tools (Design-of-Experiments, multivariate analysis) and greater reaction and process understanding (kinetic and thermal profiling). In the long run, this will enable greater reliability of synthetic protocols and refinement of chemoinformatics tools, leading to better prediction of reaction outcomes and selection of most effective synthetic routes.