Anthropogenic impact upon the environment is of increasing concern and it is recognised that sample complexity presents an analytical challenge. There is a strong need for improved methodologies for environmental monitoring, particularly with respect to understanding the chemistry of highly complex samples. Ultrahigh resolution mass spectrometry, such as Fourier transform ion cyclotron resonance (FTICR) mass spectrometry (MS), is a state-of-the-art analytical method which has been playing a leading role in the modern characterization of complex mixtures. Two examples include the analysis of petroleum and environmental samples, leading to complex data sets which subsequently serve as molecular “profiles” or “fingerprints” of the organic components. The detailed molecular characterization of such samples, typically including tens of thousands of organic compositions, can be processed and visualized using a variety of methods. Comparisons of the resulting sample profiles can provide insight into sample origins and the effects of anthropogenic or environmental processes. Collaboration with the Department of Statistics has also resulted in significantly improved processing of complex data sets and the production of in-house software, used in conjunction with commercial data analysis software. Examples of real-world applications include characterization of water associated with the environment and the oil sands industry in Alberta (Canada) and, in collaboration with the British Geological Survey, the recent study of soil cores from Staten Island (New York, USA), where analysis of soil from varying depths provides a chemical history of oil contamination in the region. This collaborative studentship (PhD) is based on a co-developed project with the British Geological Survey and will explore emerging and sewage contaminants within the Thames in London. So-called “forever chemicals” such as per- and polyfluoroalkyl substances (PFAS) are an example of compounds of particular interest, as are polycyclic aromatic compounds (PACs), including polycyclic aromatic hydrocarbons (PAHs). Sediment core samples and surface samples, such as from the Chiswick area, will be produced for analysis by 12 T and 15 T FTICR mass spectrometry at the University of Warwick. The student will have the opportunity to work with state-of-the-art analytical facilities and real-world environmental samples to advance understanding of contamination of the environment within London.
Figure 1: Bruker solariX FTICR mass spectrometer, used to characterize complex samples. The resulting data can then be analyzed and visualized, producing a detailed molecular fingerprint for individual samples.
This project is not suitable for CASE funding
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Dr. Vane and his team at the British Geological Survey (BGS) will provide samples from international sites of interest, while Dr. Barrow and his research group will provide expertise with a 12 T and a 15 T (the highest field instrument in the country) mass spectrometer. Ultrahigh resolution mass spectrometry will offer new information for a range of environmental samples, where lower resolution techniques provide less detailed profiles and key details can be lost. Sample collection in the environment, sample extraction/preparation methods in the laboratory, ionization methods, and fragmentation methods will be explored to develop a fuller picture of the composition of complex samples. State-of-the-art data analysis methods, originally arising from research into petroleum analysis, will be used to analyze the visualize the data, where samples can then be compared. Data processing methods will also be explored to optimize the sample comparisons.
DRs will be awarded CENTA Training Credits (CTCs) for participation in CENTA-provided and ‘free choice’ external training. One CTC can be earned per 3 hours training, and DRs must accrue 100 CTCs across the three and a half years of their PhD.
The student will gain training and expertise in the field of organic geochemistry, including sample collection and preparation, and complementary analytical methods. The student will spend at least three months working in-house at the British Geological Survey. At the University of Warwick, the student will gain expertise from one of the world’s leading FTICR laboratories, learning FTICR mass spectrometry and including use of different ionization, dissociation, and data analysis techniques.
Dr. Barrow has approximately 25 years of experience of working with FTICR mass spectrometry, petroleum-related and environmental samples, and data analysis of complex mixtures, collaborating with industry and with environmental organizations. Prof. Bending provides expertise on microbial profiling, metagenomics, and soil microcosm type systems. Dr. Vane has approximately 27 years of experience of working in the field of organic geochemistry and has been working with the BGS since 2000.
Year 1: Introduction to FTICR mass spectrometry, training on the 12 T solariX and 15 T solariX XR, introduction to data analysis methods, analysis of initial samples. Develop protocols to analyze photo-oxidized petroleum constituents.
Year 2: Training in how to collect samples from key core intervals, introduction to standard petroleum environmental analyses and data interrogation tools (BGS). Characterization of unconventional hydrocarbon mudrocks and environmental (soils) using FTICR MS.
Year 3: Characterization of estuarine sediments using FTICR MS. Integration of all FTICR MS and traditional geochemistry data sets to investigate chemical fingerprinting of soils, sediment and rock matrices with the aim understanding UK hydrocarbon resource and petroleum pollution in contaminated soils and sediments.
Barrow, M.P. (2010) “Petroleomics: study of the old and the new” Biofuels, 1(5), pp. 651-655.
Barrow, M.P., Peru, K.M. & Headley, J.V. (2014) “An Added Dimension: GC Atmospheric Pressure Chemical Ionization FTICR MS and the Athabasca Oil Sands” Anal. Chem., 86(16), pp. 8281-8288.
Barrow, M.P., Witt, M., Headley, J.V. & Peru, K.M. (2010) “Athabasca Oil Sands Process Water: Characterization by Atmospheric Pressure Photoionization and Electrospray Ionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry” Anal. Chem., 82(9), pp. 3727-3735.
Downham, R.P., Gannon, B., Lozano, D.C.P., Jones, H.E., Vane, C.H. & Barrow, M.P. (2024) ”Tracking the history of polycyclic aromatic compounds in London through a River Thames sediment core and ultrahigh resolution mass spectrometry” J. Hazard Mater., 473, pp. 134605.
Downham, R.P., Vane, C.H., Gannon, B., Olaka, L.A. & Barrow, M.P. (2024) ”Sewage and Organic Pollution Compounds in Nairobi River Urban Sediments Characterized by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FT-ICR-MS)” J. Am. Soc Mass Spectrom., 35(10), pp. 2376-2389.
Griffiths, M.T., Da Campo, R., O’Connor, P.B. & Barrow, M.P. (2014) “Throwing Light on Petroleum: Simulated Exposure of Crude Oil to Sunlight and Characterization Using Atmospheric Pressure Photoionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry” Anal. Chem., 86(1), pp. 527-534.
Headley, J.V., Barrow, M.P., Peru, K.M., Fahlman, B., Frank, R.A., Bickerton, G., McMaster, M.E., Parrott, J. & Hewitt, L.M. (2011) “Preliminary fingerprinting of Athabasca oil sands polar organics in environmental samples using electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry” Rapid Commun. Mass Spectrom., 25(13), pp. 1899-1909.
Lozano, D.C.P., Thomas, M.J., Jones, H.E. & Barrow, M.P. (2020) ”Petroleomics: Tools, Challenges, and Developments” Annual Review of Analytical Chemistry, 13, pp. 405-430.
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Applications must be submitted by 23:59 GMT on Wednesday 7th January 2026.