Structuring the Future - Underpinning world-leading science in EaStCHEM through cutting edge characterisation

Lead Research Organisation: University of Edinburgh
Department Name: Sch of Chemistry


This proposal is for investment in the infrastructure for structural characterisation in EaStCHEM (Schools of Chemistry at the University of St Andrews and the University of Edinburgh). The utility of many chemicals and materials is intimately connected to their structural architecture, and knowledge of their structure is therefore vital in understanding how to maximise impact and to develop new cutting edge programmes in some of the most important areas of current scientific research. The investment will be in major techniques employed for structural characterisation, single crystal X-ray diffraction (StA), powder X-ray diffraction (StA), solid state NMR (StA), liquid state NMR (UoE), LC-MS (UoE), imaging/ion mobility MS (UoE), underpinning and enabling a significant proportion of the world-leading research in the joint School.

Our vision is to invest heavily in both the infrastructure and training in structural science to provide increased capability for world-leading experiments that will underpin a wide range of our science that has both quality and breadth. The quality of the science that will be enabled through this investment (see below for details) covers science that fits into many of the EPSRC priority areas (e.g. catalysis, energy storage materials, healthcare technologies etc) and many of the Grand Challenge themes (e.g. Dial-a-molecule, Directed assembly of Extended Systems etc). Therefore the National Importance in this proposal is implicit in these EPSRC designations. However, we strive to provide an environment where the quality of the chemistry enabled by investment such as this has significant global impact, and includes specific aims of accelerating our impact on the non-academic world. To this end the EaStCHEM strategy looks to emphasise high impact research that enhances academic-industry interactions with the overall goal of enhancing the economic and social impact of chemistry research as well as promoting fundamental science of the highest possible quality. This strategy includes the development of strong training programmes for graduate students and industrial researchers based around the unique collection of available infrastructure and technical expertise.

There are clear links between the proposed infrastructure and the important challenge themes in the EPSRC portfolio. The Energy, Healthcare Technologies and Manufacturing the Future are the three most pertinent themes which will be directly impacted by the research infrastructure. Within the themes there are many research areas that map directly with the proposed research - many of which have been identified for growth in EPSRC funding (e.g. catalysis, energy storage) as well as other important research areas scheduled for maintained funding (fuel cell technologies, synthetic coordination and supramolecular chemistry etc).


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Bell NG (2015) Isotope-Filtered 4D NMR Spectroscopy for Structure Determination of Humic Substances. in Angewandte Chemie (International ed. in English)

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Bell NG (2014) NMR methodology for complex mixture 'separation'. in Chemical communications (Cambridge, England)

Description The funding was used to upgrade the NMR and MS facilities of the School of Chemistry. In detail, the funds were used to purchase (i) a 500 MHz two channel NMR spectrometer comprising an Ascend™ 11.7 Tesla shielded cryomagnet, a BBO CryoProbe Prodigy™ for observation of nuclei in the frequency range 15N to 31P with superior sensitivity for 1H (tunable to 19F) and a sample changer; (ii) high performance digital AVANCE III HDX 600 NMR spectrometer console. In addition, and above the level of funding committed by the School of Chemistry within the framework of this grant, funds were made available by the School to purchase a 500 MHz and 600 MHz refurbished shielded magnets together with the lab refurbishment funds. This has allowed us to consolidate our NMR facility to become one of the most advanced in the UK. On the MS side, the funds were used to purchase a Waters Synapt G2, Bruker Micro-TOF LC-MS and Bruker UltralfeXtreme MALDI ToF-ToF mass spectrometers.

Purchase of these instruments was essential for advancing our capabilities in characterising the structures of small and large molecules, underpinning a large proportion of research carried out in the School of Chemistry. Notable achievement of the academics directly involved on this grant focus on the analysis of complex mixtures, e.g. first structure determination of molecules in soil organic matter by NMR (Isotope-Filtered 4D NMR Spectroscopy for Structure Determination of Humic Substances, NGA Bell et al, Angewandte Chemie, 54, 2015, 8382-8385) or first FTICR MS characterisation of the complexity of Scotch whisky (Chemical Diversity and Complexity of Scotch Whisky as Revealed by High-Resolution Mass Spectrometry Will Kew et al, J. Am. Soc. Mass Spectrom. 28, 2017, 200-213.
Exploitation Route The service and collaborations provided by NMR and MS facilities are essential to research of a number of PIs in the School of Chemistry. Since the award of this grant at least £ 20 mil in research income has been brought in by the Chemistry PIs to fund research that relies on the use NMR and MS facilities.

In total, around 400 papers during the 2014-2017 period used NMR or MS data provided by our facilities. This includes papers of our collaborators in the Edinburgh University but also outside

Both NMR and MS facilities are used by approximately 40 groups and each facility has 200-300 regular users, mostly amongst PhD students and PDRAs of the School of Chemistry. The much improved level of instrumentation has significantly enhanced our research and service capability. E.g., while in the 2012/13 we have measured 30,126 NMR samples, this number has increased steadily to current level of around 50,000.

Approximately 6000 samples per year are e processed by MS facility ranging from individual accurate mass measurements to multi day tissue imaging experiments.

We have sufficient capacity to provide service to external user, particularly local companies, and the income of NMR facility from industrial contracts has risen from £2317 in 2012 to £9,002 in 2015 and £ 30,000 in 2017. The external Income for period the of the MS facility is of order of £150,000/year.

The base of our external user includes large Pharma companies such as Astra Zeneca and Bioven, bus also SMEs (Almac, Calachem, Aquapharm, Ingenza, Sanofi Aventis, DestiNA Genomics Ltd, Glycomar, Fuji Film, INEOS, MacFarlan Smith, Solid Form Solutions)

We have celebrated the opening of our renewed facilities on a mini symposium held on May 1, 2014 with a keynote lecture by Prof. Marcel Jaspars, FRSE from University of Aberdeen.
Our NMR facility has become a focal point in establishing a network of NMR laboratories in Scotland via Scottish NMR user group, SNUG (
Sectors Agriculture, Food and Drink,Chemicals,Energy,Environment,Healthcare,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology

Description Scottish Instrumentation and Resource Centre for Advanced Mass Spectrometry (SIRCAMS) is a corner stone of a Mass Spectrometry Imaging consortium that we have developed since the award of this grant and includes Astra Zeneca (Richard Goodwin), NPL (Josephine Bunch), Birmingham (Helen Cooper), Maastricht (Ron Heeren) and Uppsala (Per Andren). SIRCAMS is the central analytical laboratory for Bioven Europe, a pharmaceutical start-up company pursuing the licencing of a novel cancer immunotherapy originally developed in Cuba for the treatment of inoperable late-stage non-small cell lung cancer. Analysis performed at SIRCAMS in part led to the granting of phase III clinical trials on 6 continents, and 71 centres, including the UK, Germany, Spain, Poland, Czech Republic, Malaysia and the Philippines. NMR facility of the School of Chemistry is providing support to local SMEs such as INEOS, Ingenza, Solid Form Solutions, but also national and international companies such as GlycoMar and ALMAC group (Ireland) worth tens of thousand pounds. This could be in the form of service contracts or consultancies. Several PhD studentship grants have been awarded to the academic staff directly associated with the facilities: MS facilities: (i) D. Clarke Advanced imaging techniques for measuring tissue redox environments. EPSRC Industrial CASE Award. 2015-2019. £69K Project Partner: AstraZeneca. NMR facilities: (i) D. Uhrín, and G. Lloyd-Jones New NMR Tools for Interrogation of Chemical Reactions and Processes, 2015-2018 Bruker/SoC PhD studentships, £ 136, 316; (ii) (ii) D, Uhrín and C. Bavington. Automated Structure Characterisation of Oligosaccharide Mixtures by NMR (ASCOM-NMR), 2016-2019 IBioIC/GlycoMAR/SoC PhD studentships, £110,509. Studentships utilizing both facilities in equal measure: (i) D. Uhrín and I. Goodall, Protecting Scotch Whisky against Real and Perceived Food Safety Risks and Challenges to Flavour Sustainability using Advanced Spectroscopic Techniques, 2014-2018 BBSRC Case studentship, £ 139,626; (ii) D, Uhrín, A.Semiao, and M.Graham, Molecular level characterisation of dissolved organic matter for improved water treatment Scottish Water/SoC 2016-2019 PhD studentships, £70,000.
First Year Of Impact 2014
Sector Agriculture, Food and Drink,Chemicals,Energy,Environment,Healthcare,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology
Impact Types Societal,Economic

Description Automated structure characterisation of oligosaccharide mixtures by NMR
Amount £43,559 (GBP)
Organisation IBioIC 
Sector Academic/University
Country Unknown
Start 09/2016 
End 08/2020
Description Joint India-UK Projects on Water Quality Research
Amount £562,050 (GBP)
Organisation Natural Environment Research Council 
Sector Public
Country United Kingdom
Start 01/2018 
End 01/2021
Description Molecular level characterisation of dissolved organic matter for improved water treatment
Amount £23,333 (GBP)
Organisation Scottish Water 
Sector Public
Country United Kingdom
Start 09/2016 
End 02/2020
Description New NMR tools for interrogation of chemical reactions and processes
Amount £32,900 (GBP)
Organisation Bruker Corporation 
Department Bruker BioSpin
Sector Private
Country Germany
Start 09/2015 
End 02/2019
Description Development of scalable purification of functional oligosaccharides 
Organisation GlycoMar
Country United Kingdom 
Sector Private 
PI Contribution Provided NMR time on instruments secured by this grant to elucidate structure of oligosaccharides. Designed NMR methods for oligosaccharide elucidation.
Collaborator Contribution Provided samples, made modifications to them and performed partial separation.
Impact Designed protocols for oligosaccharide separation and characterisation. Publications in preparation.
Start Year 2015
Description IBioIC Glycomar PhD studentship 
Organisation GlycoMar
Country United Kingdom 
Sector Private 
PI Contribution We provide spectrometer time for structure elucidation of Glycomar products. We are developing software for carbohydrate sepctra analysis.
Collaborator Contribution This is a IBioIC studentship towards which Glycomar Ltd is contributing in cash and in kind.
Impact Structure determination of several polysaccharides (unpublished). Poster presentations on conferences.
Start Year 2016
Description Protecting Scotch whisky against real and perceived food safety risks and challenges to flavour sustainability using advanced spectroscopic techniques 
Organisation Scotch Whisky Research Institute
Country United Kingdom 
Sector Charity/Non Profit 
PI Contribution Analysis of Scotch Whisky by NMR and MS supported by the equipment obtained in this grant.
Collaborator Contribution Supply of samples, in house analysis, management of the project.
Impact Five publications so far, several conference presentations best poster and best talk prizes.
Start Year 2014
Description Scottish Water EPSRC Case conversion studentship 
Organisation Scottish Water
Country United Kingdom 
Sector Public 
PI Contribution This is a Scottish Water/ EPSRC Case conversion studentship : "Molecular level characterisation of dissolved organic matter (DOM) for improved water treatment."
Collaborator Contribution Finantial support, provide samples and their partial characterisation
Impact Sampling and analysing water at different stages of the works treatment, reported to SW. Publication in preparation. Poster presentations at conferences.
Start Year 2016