Abstract - Next-generation synthesis requires next-generation technology: we need better sensors to monitor, understand and optimize reactions at greater depth, and to do so rapidly and scalably. The aim of this project is to support the age of digital chemistry by developing an all-optical analytical chemical sensing platform that is able to capture chemical information the state of a reactor in real-time and use machine learning to guide synthesis. We propose to develop a massively parallel fibre-optic sensor incorporating multiple optical detection principles to achieve multi-parameter detection (UV-Vis-NIR spectroscopy, Raman, temperature, pH, turbidity).
Need: There already exist highly capable systems for reaction discovery (e.g. NMR and mass-spectrometry) but these aren’t suited for real-time reaction monitoring. Limited by current sensor design, workflows make do by incorporating many individual sensors. But the combination of bulky benchtop probes each to measure singular parameters in situ is cumbersome and inherently difficult to scale, being incapable of probing reduced volume systems such as microfluidics or flow-based reactors.
The complexity of the data: Acquiring and deconvoluting multiplexed optical signals is relatively straightforward; however, the proposed detection system will be critically dependent on the automatic processing of high-dimensional chemometric datasets. Closing the ‘data loop’ to guide control and optimization will be challenging given the high number of permutations in the choice of reactants and synthesis conditions and the curse of dimensionality prevents the full exploration of their chemical attributions. Thus, we will explore how machine-guided reinforcement learning (neural nets) and robotic synthesis platforms can overcome this bottleneck for real-time process monitoring.
Applications are invited for the above projects, and the successful applicant will undertake the EPSRC CDT (rEaCt) programme, as part of Cohort 4 (Intake 2022)
About the CDT
Driven by the impact of the 4th industrial revolution, the molecular sciences are embarking on a transformative journey where developments in technology and data science are blurring the lines between disciplines and between man and machine. Developments in robotics are driving the integrated control of lab hardware, enabling R&D workflow automation and big data sets essential to support machine learning.
In turn, this stimulates developments that can underpin smarter high-throughput approaches for data handling with the promise of offering unprecedented insights to molecular processes.
The rEaCt CDT aims to provide cross-sector training for a new generation of synthetic chemists with the interdisciplinary skills necessary for the challenges and opportunities created by the data revolution in the 21st century.
The CDT assembles a multi-disciplinary team of internationally-leading researchers at Imperial College and benefits from significant strategic infrastructural and capital investment on cutting edge, state-of-the-art technology and facilities such as ROAR, and the Agilent Advanced Measurement Suite
The rEaCt CDT Programme
MRes (Year 1): The first year of the 4-year programme comprises of an MRes in Advanced Molecular Synthesis, where CDT students progress through an academic program of lectures and workshops on three core modules aimed at underpinning the fundamentals in synthetic chemistry, engineering and statistical sciences. Each student will also undertake a 9-month individual research project in a chosen area.
PhD (Years 2 – 4): Following the successful completion of the MRes, the student will pursue their independent project.
All students will be encouraged to undertake a period of placement and internship, in an industrial or an academic collaborator’s lab, during or immediately after their PhD.
Profile of the Researcher produced by this CDT:
· With the interdisciplinary nature of the programme, students will be trained to tackle challenges in the field of synthetic chemistry, engineering and data science, with high-level expertise in at least two of these areas.
· Using the latest synthesis and analytical tools, our CDT alumni will also hold a high level of technical proficiency; to make, measure and model reactions, including automated reactors in combination with process/data analytical tools.
Click here for more on the CDT Programme.
Applicant Requirements
Applicants are strongly advised to contact the supervisors prior to applying.
Applicants should hold or expect to obtain a first or upper-second class honours degree or equivalent in Chemistry, Chemical Engineering, or a related field. A Master’s degree in one of the above fields is an essential requirement. Imperial College PhD entry requirements must be met.
Click here for more information on the application process for prospective students.
To apply via email to the EPSRC CDT ([Email Address Removed]) with the following documents.
· An up to date CV and scanned transcripts
· A cover letter
· Full contact details of two referees
· List up to three projects of interest from the projects currently available
For further information please contact the CDT Programme Manager, Jinata Subba ([Email Address Removed]).
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