Core Capability for Chemistry Research: Cardiff School of Chemistry Mass Spectrometry

Lead Research Organisation: Cardiff University
Department Name: Chemistry


Mass spectrometry is one of the four core analytical techniques that underpin chemistry research. Mass spectrometry instrumentation has advanced considerably in recent years, in particular in the range of molecules that can be ionised, greater resolution and sensitivity, ion mobility and controlled fragmentation to yield structural information, and improved coupling to other analytical methods. Here we propose three new mass spectrometry instruments that will meet the needs of current and future research at the Cardiff School of Chemistry and our collaborators in academia and industry.

One instrument will comprise a liquid chromatography - mass spectrometry system featuring controlled fragmentation and an ion mobility cell. This instrument will permit separation of species in complex mixtures using chromatography and ion mobility, which is combined with the structural information provided by fragmentation followed by accurate mass measurement. This instrument will be valuable for analysis of biomolecules, thus supporting projects in synthetic-biology and chemical-biology.

A thermogravimetric analyser coupled to an infrared spectrometer and mass spectrometer will allow chemical identification of volatile molecules evolved during controlled heating of solids. The instrument will particularly benefit projects in bioenergy, biomass processing and high performance materials.

An inductively coupled plasma mass spectrometer with HPLC and laser ablation front ends will allow determination of trace metals in a wide range of samples. The instrument will be put to use across a wide range of projects, including materials for medical devices, coordination chemistry of amyloid peptides, and heterogeneous catalysis.

Planned Impact

Cardiff School of Chemistry and our collaborators in academia and industry are addressing research in catalysis, materials chemistry, and chemical-biology that impact in the EPSRC Challenge Themes of "Manufacturing the Future", "Living with Environmental Change" and "Healthcare Technologies". The new mass spectrometry instruments will invigorate projects from across the spectrum of the School's research, and generate an array of impacts which are highlighted here.

The Cardiff Catalysis Institute has close links with the petrochemicals, automotive, precious metals and pharmaceutical industries. Collaborative projects and links with a range of large and small companies (e.g. Sasol, Johnson Matthey, Dow Chemicals, Jaguar Land Rover, G-volution, CatSci) provide a route for commercialisation of the catalyst technologies developed at the University.

Cross-disciplinary collaborations between the School of Chemistry and the nearby Schools of Medicine and Dentistry provide a pathway for our research to have impacts in clinical care. Interactions between basic researchers and clinicians are facilitated by established networks including the Cardiff Institute for Tissue Engineering and Repair (CITER) and the Severnside Alliance for Translational Research (SARTRE). Projects where we anticipate significant impact in terms of enhanced patient care and cost savings to the NHS include silver based materials for infection resistant catheters.
The synthetic-biology semiochemical programme, in collaboration with Rothamsted Research, will have impacts in pest control in arable crops enhancing food security and safety. The biophotonic nanoswitch project involving photoswitchable peptides aims to control signalling pathways in cancer cells and will thus have impacts in the selection of targets for novel antineoplastic agents.

Research results will be disseminated to the academic and commercial scientific community through high impact peer reviewed journals and conference presentations. We will conform to RCUK policy on open access, and make raw data available electronically through on-line electronic supporting information and appropriate repositories. Our work will be publicised to a wider audience through community outreach, web sites and the media through liaison with Cardiff University Communications and International Relations Division. A launch event to celebrate the recent investments in the School's core instrument facility will be organised for the summer of 2014. The event will feature speakers who have innovatively applied mass spectrometry to catalysis, materials and chemical-biology.

The School instrument facility will give students and postdoctoral researchers training and hands-on access to research-grade equipment. The equipment will be used by MChem and MSc students during extended projects, and will feed into the taught components of these degree schemes via the research interests of staff. Instrumental analysis skills are in demand from industry and so access to this equipment will better prepare our graduates for the workplace thus enhancing UK competitiveness.

The School of Chemistry participates in engagement activities that promote chemistry and the work of EPSRC to school pupils and the general public. The School hosts the Royal Society of Chemistry Regional Coordinator for Wales who acts as a bridge between Welsh universities, schools and industry. School of Chemistry staff and students are involved in outreach through the STEMNET ambassadors scheme. The School participates in the Salters' Festival of Chemistry, and welcomes groups of A-level students each summer for the "Chemistry Revealed" practical workshops on structure determination of plant natural products.


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Description The equipment provided by this grant has supported a number of research projects in biological and synthetic chemistry, materials and catalysis.
Exploitation Route The new mass spectrometry equipment has delivered benefits for the academic community active in the project areas highlighted in the Case for Support, in particular in the fields of catalysis, chemical-biology and materials chemistry. Data produced by the instruments has advanced these fields and the results to date have been disseminated to the academic and commercial scientific community through peer reviewed publications and international conferences.
Sectors Chemicals,Energy,Healthcare,Pharmaceuticals and Medical Biotechnology

Description Tools and Resources Development Fund
Amount £127,578 (GBP)
Funding ID BB/M019993/1 
Organisation Biotechnology and Biological Sciences Research Council (BBSRC) 
Sector Public
Country United Kingdom
Start 08/2015 
End 01/2017
Title Multifunctional supported bimetallic catalysts for a cascade reaction with hydrogen auto transfer: synthesis of 4-phenylbutan-2-ones from 4-methoxybenzyl alcohols 
Description We report the one-pot tandem synthesis of 4-(4-methoxyphenyl)butan-2-one directly from 4-methoxybenzyl alcohol and acetone using a multifunctional supported AuPd nanoalloy catalyst. This one-pot synthesis involves dehydrogenation, aldol condensation and hydrogenation of C=C. In this supported AuPd catalyst, the bimetallic sites catalyse the dehydrogenation and hydrogenation steps and, in combination with the support, catalyse the C-C coupling (aldol) process. This supported bimetallic catalyst is also effective in utilizing hydrogen from the dehydrogenation reaction for the hydrogenation of 4-(4-methoxyphenyl)but-3-en-2-one to 4-(4-methoxyphenyl)butane-2-one via a hydrogen auto transfer route. These multifunctional catalysts were characterised using transmission electron microscopy, X-ray diffraction and X-ray photoelectron spectroscopy. In this dataset, we provide the meta data for the data we report in the article. 
Type Of Material Database/Collection of data 
Year Produced 2017 
Provided To Others? Yes  
Title New insights for the valorisation of glycerol over MgO catalysts in the gas-phase - dataset 
Description Glycerol, a waste product from bio-diesel production can be transformed over catalysts to methanol and other products without the need for gaseous hydrogen. Representative datasets compliment the published data contained in the table and figures. These include the chromatograms which show the components of the reaction mixture, thermal gravimetric analysis of used catalysts to show the release of carbon build up and X-ray diffraction patterns of the catalysts to show their structural identity. The chromatograms are generated from the reaction mixture which elutes from a modified silica capillary into a flame ionisation detector (for liquid samples) or a thermal conductivity detector (permanent gases). A voltage change is associated to the elution of a product and the peak area is then integrated against calibration curves for the product. The thermal gravimetric analysis data illustrates the fate of the sample as it is heated as a function of its mass. Here adsorbates can be removed at elevated temperatures and recorded as a mass loss which can be associated to the performance of the catalyst. The powder X-ray diffraction patterns are an indication of the crystallinity and structure of a metal oxide sample as in this case. The peak positions are related to the lattice and structural information can be generated to identify any permanent changes that take place during a reaction for example. 
Type Of Material Database/Collection of data 
Year Produced 2019 
Provided To Others? Yes  
Title Structures for cyclic carbonate calculations 
Description CO2 is a greenhouse gas for which reduction in atmospheric levels is a current imperative. Commonly we think of reducing emissions or removing and CO2 in sequestration. An attractive alternative would be to use CO2 as a chemical feedstock and the production of cyclic carbonates offers one approach to this. In this work we have used a combined experimental/theory methodology to look at the addition of CO2 to epoxides formed from cyclic alkenes. We show how the reactivity of the epoxides to form carbonates depends on the ring size of the cyclic alkene. Mechanistic insight has been obtained from DFT calculations using the Gaussian programme with the B3LYP functional and a 6-31G(d,p) basis set. The resulting structures are deposited here and indexed according to the mechanism presented in the publication. The data is stored as Materials Studio .car files which contains the element type and x,y,z co-ordinates of all atoms in a simple format. 
Type Of Material Database/Collection of data 
Year Produced 2017 
Provided To Others? Yes