Download the full-sized PDF of Application of Principal Component Analysis for the Data Mining of High Resolution Mass Spectrometry DatasetsDownload the full-sized PDF



Permanent link (DOI):


Export to: EndNote  |  Zotero  |  Mendeley


This file is in the following communities:

Graduate Studies and Research, Faculty of


This file is in the following collections:

Theses and Dissertations

Application of Principal Component Analysis for the Data Mining of High Resolution Mass Spectrometry Datasets Open Access


Other title
High Resolution Mass Spectrometry
Principal Component Analysis
Type of item
Degree grantor
University of Alberta
Author or creator
Chen, Yuan
Supervisor and department
Gamal El-Din, Mohamed (Civil and Environmental Engineering)
Pérez-Estrada, Leónidas (Civil and Environmental Engineering)
Examining committee member and department
Pérez-Estrada, Leónidas (Civil and Environmental Engineering)
Hachichou, Zaher (Civil and Environmental Engineering)
Gamal El-Din, Mohamed (Civil and Environmental Engineering)
Department of Civil and Environmental Engineering
Environmental Engineering
Date accepted
Graduation date
Master of Science
Degree level
The release of oil sands process-affected water (OSPW) from tailings ponds is a major environmental issue that oil sands companies must consider over the next decade. Advanced oxidation processes (AOPs) and biological treatment processes have been shown to be able to degrade contaminant compounds and reduce toxicity of this OSPW. However, these processes are also associated with by-products generation which may be of environmental concern. This study successfully combined High Resolution Mass Spectrometry (HRMS) as an analytical tool to detect organic compounds (markers) in OSPW samples and Principal Component Analysis (PCA) as a statistical tool to manage the extensive HRMS datasets (over 1000 markers per sample). The HRMS and PCA were used to determine the markers most significantly changed during ozonation in different conditions and biological treatment processes and to determine their potential by-products. Based on m/z values, all the significant markers selected by PCA were designated into groups including naphthenic acids (NAs), oxidized NAs and unknown compounds. Of these markers, the main focus in this study was the unknown compounds given their trends in OSPW treatment processes have not been assessed previously. The significant unknown markers which decreased over treatment time were degraded during treatments; while those which increased over time were by-products of organic compounds found in raw OSPW treated by ozonation in different conditions and biological treatment processes. There were negligible or very low concentrations of compounds which were identified as by-products in ozonation in different conditions and biological treatment processes found in different raw OSPWs (Syncrude West in Pit, Suncor Pond 7 and CNRL OSPW). These compounds in raw OSPWs showed negative correlations to NAs concentrations and positive correlations to oxidized NAs concentrations, which indicate their close association with NAs degradation via oxidation. This study demonstrates an advanced approach to determining by-products that can be further used for any chemical or biological treatment process. Further research aimed at the identification of by-products structures and determination of potential degradation mechanisms will be useful in assessing treatment efficiency of OSPW compounds.
Permission is hereby granted to the University of Alberta Libraries to reproduce single copies of this thesis and to lend or sell such copies for private, scholarly or scientific research purposes only. Where the thesis is converted to, or otherwise made available in digital form, the University of Alberta will advise potential users of the thesis of these terms. The author reserves all other publication and other rights in association with the copyright in the thesis and, except as herein before provided, neither the thesis nor any substantial portion thereof may be printed or otherwise reproduced in any material form whatsoever without the author's prior written permission.
Citation for previous publication

File Details

Date Uploaded
Date Modified
Audit Status
Audits have not yet been run on this file.
File format: pdf (PDF/A)
Mime type: application/pdf
File size: 9628828
Last modified: 2015:10:12 13:23:58-06:00
Filename: Chen_Yuan_201406_MSc.pdf
Original checksum: 33963632bad5d95d7eaa9b997fe2a22e
Activity of users you follow
User Activity Date