The EPSRC Centre for Doctoral Training (CDT) in Sustainable Chemical Technologies: A Systems Approach (CSCT) at the University of Bath is offering a fully-funded, 4-year studentship to start in September 2025. Subject to contract, this project will be in collaboration with Syngenta. The CSCT equips scientists and engineers to deliver innovative chemical solutions. As part of a cohort of researchers passionate about sustainable science and engineering, you’ll undertake a 4-year Integrated PhD programme including an MRes that blends taught modules with two research projects involving an industrial, each in a different discipline.

High resolution FlowNMR spectroscopy has emerged as a powerful tool for investigating complex solution phase chemistry under native reaction conditions. ¹ By being non-invasive and information-rich it has allowed unique insights into catalytic systems for transfer-hydrogenation, ^2,3 hydroformylation, ^4,5 epoxidation, ⁶ and rearrangement reactions. ⁷ However, currently only a small amount of targeted information (e.g. a few select peak integrals) is typically extracted from the wealth of data generated by these measurements.

In this project we will develop and apply advanced methods for improving and streamlining the extraction of information from these data to (i) increase sensitivity and accuracy; (ii) allow multi-dimensional correlations between several techniques; and (iii) enable high-fidelity mechanistic analyses of catalytic reaction systems.

This work will take place in Bath’s Dynamic Reaction Monitoring Facility ⁸ which hosts a unique setup for real-time reaction monitoring of complex solution phase systems with high-resolution FlowNMR spectroscopy complemented by orthogonal techniques. ⁹

(i)          Better data from FlowNMR

To improve the level and amount of information obtained from FlowNMR we will implement a range of advanced qNMR techniques to acquisitions in continuous flow including DISPEL, ¹⁰ GSD ¹¹ and continuous averaging ¹² to extract hidden information (such as coupling constants and minor reaction intermediates) and allow for accurate quantification of all components over time. Some of these will extend to heteronuclear acquisitions as well as parallel multi-receive experiments. Data analysis will be built into an automated workflow including the application of flow correction factors using commercial software packages.

(ii)         Deeper insights from multi-dimensional correlation spectroscopy

Covariance spectroscopy is a powerful technique based on unbiased mathematical correlation of separate but chemically related 1D spectra from any technique via an orthogonalisation matrix that produces real (synchronous) and imaginary (asynchronous) cross-peaks which can be interpreted like any 2D spectrum based on coupling. ^13,14 This will be extremely useful to detect and comprehensively characterise all species present in complex, dynamic mixtures by correlating NMR data with corresponding IR/Raman or UV-vis signatures. Initially a freely available Python program will be used, ¹⁵ but customised scripts for higher order correlations may be developed collaboratively later.

(iii)     Application to homogeneous catalysis for fine chemical production

After successful implementation these methods will be applied to mechanistic problems in homogeneous catalysis of industrial relevance to sustainable fine chemical production, looking to decipher and steer catalyst speciation during turnover towards maximum efficiency. Suitable systems will be selected in discussion with our industrial partner who offer co-supervision and training of the candidate, including up to 3 months placement at their R&D headquarters.

Candidate Requirements:

Applicants should hold, or expect to receive, a First Class or good Upper Second Class Honours degree (or the equivalent). A master’s level qualification would also be advantageous.

Non-UK applicants must meet our English language entry requirement.

Enquiries and Applications:

Informal enquiries are welcomed and should be directed to Dr Ulrich Hintermair , [email protected]

Formal applications should be made via the University of Bath’s online application form for the Integrated PhD in Sustainable Chemical Technologies .

More information about applying for a PhD at Bath may be found on our website .

Equality, Diversity and Inclusion:

We value a diverse research environment and aim to be an inclusive university, where difference is celebrated and respected. We welcome and encourage applications from under-represented groups.

If you have circumstances that you feel we should be aware of that have affected your educational attainment, then please feel free to tell us about it in your application form. The best way to do this is a short paragraph at the end of your personal statement.