Overview

Anthropogenic impact upon the environment is of increasing concern. 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 for the first time the utility of FTICR-MS to enhance our understanding of: 1) Unconventional hydrocarbon resources in Carboniferous mudstones of the UK; 2) Organic Pollution in soils from the UKGEOS Clyde and Thornton sites and; 3) Estuarine and river sediment samples from the Tidal reaches of the Thames (London) and the Red River (Hanoi) Vietnam.

 

Figure 1: 12 T Bruker solariX FTICR mass spectrometer, used to characterize complex samples. The data can be analyzed and visualized, producing a detailed molecular fingerprint for individual samples.

Methodology

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 for the 12 T FTICR 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.

Training and Skills

Students will be awarded CENTA2 Training Credits (CTCs) for participation in CENTA2-provided and ‘free choice’ external training. One CTC equates to 1⁄2 day session and students must accrue 100 CTCs across the three 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 BGS. 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, fragmentation, and data analysis techniques.

Timeline

Year 1: Introduction to FTICR mass spectrometry, training on the 12 T solariX, introduction to data analysis methods, analysis of initial samples

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.

Partners and collaboration (including CASE)

Dr. Barrow has approximately 18 years of experience of working with FTICR mass spectrometry, petroleum-related samples, environmental samples, and data analysis and visualization of complex mixtures, collaborating with industry and with environmental organizations. Dr. Vane has approximately 20 years of experience of working in the field of organic geochemistry, and has been working with the BGS since 2000. This project is a Collaborative Studentship with the British Geological Survey (BGS) and the BGS supervisor (C. Vane) has applied to the BGS University Funding Initiative (BUFI) for an additional £10,000 to cover the analytical costs and augment the student’s RSTG.

Further Details

For further information, please contact Dr. Vane or Dr. Barrow directly, and see the research group web sites:

Dr. Mark P. Barrow:

Department of Chemistry, University of Warwick

E-Mail: M.P.Barrow@warwick.ac.uk

http://warwick.ac.uk/barrowgroup

Dr. Christopher H. Vane:

British Geological Survey, Keyworth

E-Mail: chv@bgs.ac.uk

http://www.bgs.ac.uk/staff/profiles/3947.html