Rapid Online Analysis of Reactions (ROAR)

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.

Roar will provide the academic scientists with not only the state-of-the-art instruments, but also provide the training necessary to help synthetic chemists adopt to the new tools and technology to acquire high-quality data for their research. This will enable them to solve challenging problems and facilitate collaboration with developers and end-users of technology. The knowledge acquire will also transform the Undergraduate education of chemical sciences.

The needs of CRO's and SME's are very similar to that of Academic labs, where resource for capital investment and training is limited. ROAR will enable access to well-maintained facilities, capital equipment and training that the CRO and SME's cannot currently afford/know how to use. This will give them a competitive advantage over their competitors. In a longer term, it will help them to identify the most appropriate capital investment (that can generate the greatest returns) with limited resources.

In turn, this will also benefit vendors of scientific equipment (innovative SME's, many of which are based in the UK) relevant to the synthetic chemistry community, by the provision of analytical instruments and reactors. ROAR will provide a unique platform for the vendors to help the users with project-specific/bespoke training, thus allowing them to deliver context-appropriate training to encourage greater use of their products. In turn, this will also allow them to understand their needs and identify areas for product development (in rapid analytic methods, as well as data analysis) and explore potential routes to market. The research work conducted with their instruments will also generate endorsement that will raise the international profile of the companies, further enhancing UK's reputation in innovations.

Large international companies will benefit from availability of appropriate and highly-skilled work force prepared for industrial research (not easily available elsewhere), as well as access to technologically-advanced SME, CRO and vendors. This will attract them to invest and maintain their R&D and manufacturing operations here in the UK. A secondary advantage is the opportunity to collaborate more closely with Academia and instrument suppliers to develop the next generation of analysis/reaction platforms that will benefit their business (faster adaptation of new technology).