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Profiling the metabolome using Fourier transform ion cyclotron resonance mass spectrometry, optimised signal processing, noise filtering and constraints methods

Payne, Tristan Graeme (2011)
Ph.D. thesis, University of Birmingham.

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The main aim of this research study was to develop methods for metabolic profiling, a process involving the identification of metabolites present in biological samples, by applying Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). Three novel methods were developed to improve the quality of mass spectra and their interpretation. The first, SIM-stitching, combined multiple, narrow spectra into a single, wide spectrum; an approach newly adopted by several laboratories in the MS and metabolomics communities. The second method employed a three-stage noise filter. Finally, the mass spectra were analysed using constraints optimisation methods and utility theory. It was discovered that SIM-stitching increased the effective sensitivity of the instrument five-fold, allowing many more metabolites to be detected. The three-stage filter approach showed how filter parameters can be selected to optimise noise reduction, and yielded significant benefits over other methods typically used. It was found that constraints methods can robustly and systematically identify the molecular formulae of compounds in a spectrum. A principal conclusion of this thesis is that optimised signal processing is essential to fully capture the metabolic content of samples. A further conclusion is that constraints methods can successfully be applied to metabolic profiling. Such methods have the potential to radically improve the quality of the metabolic results obtained from FT-ICR MS.

Type of Work:Ph.D. thesis.
Supervisor(s):Arvanitis, Theodoros N. and Viant, Mark
School/Faculty:Colleges (2008 onwards) > College of Engineering & Physical Sciences
Department:School of Electronic, Electrical and Computer Engineering
Subjects:QC Physics
Institution:University of Birmingham
ID Code:1632
This unpublished thesis/dissertation is copyright of the author and/or third parties. The intellectual property rights of the author or third parties in respect of this work are as defined by The Copyright Designs and Patents Act 1988 or as modified by any successor legislation. Any use made of information contained in this thesis/dissertation must be in accordance with that legislation and must be properly acknowledged. Further distribution or reproduction in any format is prohibited without the permission of the copyright holder.
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