Rapid Online Analysis of Reactions (ROAR)

Lead Research Organisation: Imperial College London
Department Name: Dept of Chemistry

Abstract

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.

Planned Impact

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).

Publications

10 25 50
 
Description BASF studentships
Amount £600,000 (GBP)
Organisation BASF 
Sector Private
Country Germany
Start 10/2019 
End 09/2023
 
Description Centre for Doctoral Training
Amount £5,808,027 (GBP)
Funding ID EP/S023232/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Academic/University
Country United Kingdom
Start 04/2019 
End 09/2027
 
Description Flow chemistry collaboration with BASF 
Organisation BASF
Country Germany 
Sector Private 
PI Contribution The ROAR team provided training and scientific advice to an intern from BASF on a short 3-month project. We provided the technical expertise to design a flow reactor for their process, and the intern used our advanced analytical instrumentation to characterise the reactor.
Collaborator Contribution BASF provided the funding to support a graduating student to spend 3 months in the ROAR laboratory learning about flow chemistry. The student has subsequently moved to BASF in Germany to complete a 6 month internship where they will transfer the knowledge gained during their time in our laboratory.
Impact Student's next destination was internship at BASF. Collaboration was multidisciplinary - chemistry and chemical engineering.
Start Year 2018
 
Description South African Flow Chemistry Collaboration 
Organisation Council of Scientific and Industrial Research (CSIR)
Country South Africa 
Sector Academic/University 
PI Contribution The ROAR laboratory is providing access to state of the art equipment (flow chemistry and analytical suite) to visiting researchers from the South African partners. The ROAR team is also collaborating with the partners on developing new flow chemistry routes to a number of pharmaceutical molecules of importance to South Africa. The Imperial researchers have secured GCRF funding to continue this research collaboration into 2019.
Collaborator Contribution University of Pretoria have provided a travel grant to one of their students so they could spend 3 months in the ROAR laboratory. Further research visits to Imperial will be supported in 2019. The South African partners are providing expertise on multi-step organic synthesis, knowledge of the South African pharmaceutical sector (and its needs), and have plans to build further activity in South Africa in this area.
Impact Research England GCRF Internal Funding of 113754 GBP received by Imperial team as a result of this collaboration. Collaboration is multi-disciplinary with researchers from chemistry and chemical engineering.
Start Year 2018
 
Description South African Flow Chemistry Collaboration 
Organisation University of Pretoria
Country South Africa 
Sector Academic/University 
PI Contribution The ROAR laboratory is providing access to state of the art equipment (flow chemistry and analytical suite) to visiting researchers from the South African partners. The ROAR team is also collaborating with the partners on developing new flow chemistry routes to a number of pharmaceutical molecules of importance to South Africa. The Imperial researchers have secured GCRF funding to continue this research collaboration into 2019.
Collaborator Contribution University of Pretoria have provided a travel grant to one of their students so they could spend 3 months in the ROAR laboratory. Further research visits to Imperial will be supported in 2019. The South African partners are providing expertise on multi-step organic synthesis, knowledge of the South African pharmaceutical sector (and its needs), and have plans to build further activity in South Africa in this area.
Impact Research England GCRF Internal Funding of 113754 GBP received by Imperial team as a result of this collaboration. Collaboration is multi-disciplinary with researchers from chemistry and chemical engineering.
Start Year 2018
 
Description Design of Experiments Workshop 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact Held 4 one day workshops which provided scientists and engineers with an introduction to statistical analysis and Design of Experiments. These workshops were held in September 2018 and February 2019. Each workshop was attended by between 20 to 30 participants, made up of postgraduate students, postdoctoral researchers, academics, and industrial scientists. These participants came from across all departments at Imperial College, and universities from across the UK (including students from as far away as Leeds). As a result of these workshops we have provided 100 researchers with an introduction to Design of Experiments, and enough knowledge and practical experience to begin employing these statistical techniques in their own research. Since holding these workshops we have had further requests for introductory level workshops on this topic, and also for more advanced workshops.
Year(s) Of Engagement Activity 2018,2019
URL http://www3.imperial.ac.uk/newsandeventspggrp/imperialcollege/centres/roar/eventssummary/event_10-1-...
 
Description Imperial College article about the opening of the ROAR facility in January 2019 
Form Of Engagement Activity A magazine, newsletter or online publication
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Media (as a channel to the public)
Results and Impact An article was written about the opening of the Centre for Rapid Online Analysis of Reactions by Imperial College reporter Hayley Dunning. The article highlighted the importance of this new facility to the UK synthetic chemistry community. The news was subsequently picked up by both ChemistryWorld (Automated lab at Imperial College will have robots run reactions, 18 February 2019, https://www.chemistryworld.com/news/automated-lab-at-imperial-college-will-have-robots-run-reactions-/3010132.article) and Chemical & Engineering News (Business Concentrates, February 11, 2019), the magazines published by the two leading international chemical societies (Royal Society of Chemistry and American Chemical Society). ROAR is receiving further requests for information about how we can work with industry from international companies which we have not previously interacted with.
Year(s) Of Engagement Activity 2019
URL https://www.imperial.ac.uk/news/190097/first-of-its-kind-automatic-chemistry-facility-opens-imperial...
 
Description Kinetics Workshop 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact Held a one day workshop on the theory and practice of reaction progress kinetic analysis on 31st January 2019. The workshop was delivered by distinguished guest speaker Professor Donna Blackmond (Scripps) and application scientists from Mettler-Toledo. The workshop was attended by chemistry and chemical engineering postgraduate students, postdoctoral research associates, academics, and industrialists. The attendees came from Imperial College, Queen Mary University, University College London, Uni of Bristol, Uni of Huddersfield, Uni of Leeds, Uni of Nottingham, Uni of Oxford, Uni of Strathclyde, GSK and Dr Reddy's Laboratories. The workshop received positive feedback and we will be repeating it in future years.
Year(s) Of Engagement Activity 2019
URL http://www3.imperial.ac.uk/newsandeventspggrp/imperialcollege/centres/roar/eventssummary/event_28-11...
 
Description ROAR Director Prof Mimi Hii gave presentation about ROAR at the Dial-a-Molecule network annual meeting 2018 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact ROAR Director Prof Mimi Hii gave presentation about ROAR at the Dial-a-Molecule network's annual meeting held on 9th and 10th July 2018 at Imperial College London. This meeting brought together academic and industrial chemists and chemical engineers from across the UK. As a result of the talk given there have been numerous inquiries about accessing the ROAR facility from academics and companies from the chemical process sector.
Year(s) Of Engagement Activity 2018
URL http://generic.wordpress.soton.ac.uk/dial-a-molecule/annual-meeting-2018/
 
Description ROAR Director Prof Mimi Hii gave presentation about ROAR at the SiLA and ELRIG Workshop at Drug Discovery 2018 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Industry/Business
Results and Impact ROAR Director Prof Mimi Hii gave presentation about ROAR at the SiLA Consortium and European Laboratory Research & Innovation Group workshop held on 9th October 2018 as part of Drug Discovery 2018 at the London ExCel centre. This workshop on 'Closing the loop in the Lab using Artificial Intelligence' brought together industry experts to discuss how AI could be applied in screening and chemical synthesis.
Year(s) Of Engagement Activity 2018
URL https://elrig.org/portfolio/dd2018/
 
Description ROAR Director Prof Mimi Hii gave presentation about ROAR at the launch meeting of the RSC's Process Chemical Technology Group (PCTG) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Industry/Business
Results and Impact ROAR Director Prof Mimi Hii gave presentation about ROAR at the launch meeting of the RSC's Process Chemical Technology Group (PCTG) on 19 November 2018. This event was attended by academics from across the UK, and representatives from the chemical process industries (e.g. pharmaceutical, agrochemical and fine chemical).
Year(s) Of Engagement Activity 2018
URL http://www.rsc.org/events/detail/35517/rsc-process-chemistry-technology-group-launch-symposium
 
Description ROAR Director Prof Mimi Hii interviewed for a ChemistryWorld article in January 2018 
Form Of Engagement Activity A press release, press conference or response to a media enquiry/interview
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Media (as a channel to the public)
Results and Impact ROAR Director Prof Mimi Hii interviewed for a ChemistryWorld article in January 2019. The article entitled 'A brave new world of robot chemists and 'synthesiser farms' awaits'. The article is expected to have been read widely by the chemical and chemical engineering sector (academic and industrial) in the UK, and internationally. The article generated discussion among the community about the role of automation in synthetic chemistry. See Derek Lowe's blog In the Pipeline http://blogs.sciencemag.org/pipeline/archives/2018/01/30/automated-chemistry-a-vision for an impression from a leading chemist in the pharmaceutical industry.
Year(s) Of Engagement Activity 2018
URL https://www.chemistryworld.com/news/wanted-synthetic-chemists-humans-need-not-apply/3008401.article#...
 
Description ROAR Director Prof Mimi Hii was part of a panel discussion at the Tech Foresight 2038: Shifting Realities 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Industry/Business
Results and Impact ROAR Director Mimi Hii was part of a panel discussion with Prof mark Kennedy (Business School) on "how AI could revolutionise scientific discovery and what future relationships between AI and humans could look like". http://www.imperial.ac.uk/news/186747/in-pictures-technologies-future-revealed/
Year(s) Of Engagement Activity 2018
URL http://www.imperial-business-partners.com/events/tf2038/
 
Description ROAR Facility Manager Benjamin Deadman presented a talk about ROAR at 'Promoting accessibility of Enabling Technologies and Low-Cost Automation' at the Materials Innovation Factory. 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact ROAR Facility Manager Benjamin Deadman presented a talk about ROAR at 'Promoting accessibility of Enabling Technologies and Low-Cost Automation' at the Materials Innovation Factory on 18th January 2019. The purpose of the talk was to inform young researchers in the UK about opportunities to access the ROAR facility. The meeting was attended by postgraduate students, early career researchers, established academics and some industrial representatives with an interest in high-throughput experimentation. It is expected that this presentation will lead to some proposals to access the ROAR facility in our currently open call for proposals.
Year(s) Of Engagement Activity 2019
URL http://generic.wordpress.soton.ac.uk/dial-a-molecule/promaccess/
 
Description ROAR Facility Manager Benjamin Deadman presented a talk about ROAR at 'Supporting Synthesis and Self-Assembly 2018' at the University of Strathclyde 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact ROAR Facility Manager Benjamin Deadman presented a talk about ROAR at 'Supporting Synthesis and Self-Assembly 2018' at the University of Strathclyde on 18-19th June 2018. This meeting brought together early career researchers from across the Dial-a-Molecule and Directed Assembly networks (approx 40 from across the UK including Belfast, Edinburgh, Glasgow, Leeds, London, Southampton, and York). The talk covered how early career researchers can work with, and access the state of the art equipment available in the ROAR facility. This talk has resulted in several inquiries about accessing the facility, and at least one proposal being submitted in our currently open call for proposals.
Year(s) Of Engagement Activity 2018
URL http://generic.wordpress.soton.ac.uk/dial-a-molecule/ecr-meeting-2018/