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Permanent link (DOI): https://doi.org/10.7939/R38X0N

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Alignment and Variable Selection Tools for Gas Chromatography – Mass Spectrometry Data Open Access

Descriptions

Other title
Subject/Keyword
Variable Selection
Mass Spectromentry
SIMCA
Cluster Resolution
Chemometrics
PCA
Feature Selection
ANOVA
Gas Chromatography
PLS-DA
Ignitable liquid
Gasoline
Classification
Chromatographic Alignment
Arson
Selectivity Ratio
Type of item
Thesis
Degree grantor
University of Alberta
Author or creator
Sinkov, Nikolai
Supervisor and department
Harynuk, James J. (Chemistry)
Examining committee member and department
Sander, Joerg (Computing Science)
Kvalheim, Olav M. (Department of Chemistry at University of Bergen)
Lucy, Charles A. (Chemistry)
Le, Chris X. (Chemistry)
Harynuk, James (Chemistry)
Klobukowski, Mariusz (Chemistry)
Department
Department of Chemistry
Specialization

Date accepted
2013-01-07T15:50:42Z
Graduation date
2013-06
Degree
Doctor of Philosophy
Degree level
Doctoral
Abstract
Each individual chromatogram is typically very sparse, especially when coupled with a technique such as mass spectrometry. Only a small portion of the recorded data actually contains potentially useful information. Since the inclusion of irrelevant information will have detrimental effects upon the resulting chemometric model, variable selection is an essential step in pre-processing of raw chromatographic data. Presented here is a model evaluation metric named cluster resolution which was developed to, when used in conjunction with variable ranking metrics such ANOVA or selectivity ratio, guide the variable selection process. Retention time shifts are another problem that makes application of chemometric techniques to chromatographic data more challenging. While numerous alignment algorithms are available, alignment remains a challenge when dealing with highly dissimilar samples. To solve this problem, deuterated alkane ladder-based alignment was developed. Finally, the tools developed in the course of this study were applied to pre-processing of casework fire debris data for the purpose of classification of fire debris based on ignitable liquid content. This project was performed in collaboration with Royal Canadian Mounted Police. The developed tools allowed effective chromatographic alignment and variable selection, which permitted the construction of the first chemometric models able to reliably classify casework fire debris based on the presence or absence of gasoline.
Language
English
DOI
doi:10.7939/R38X0N
Rights
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
J J. Harynuk, A.P. de la Mata, N.A. Sinkov, in Chemometrics in Practical Applications. K. Varmuza (ed.), InTech, Rijeka, 2012, 305-326. N.A. Sinkov, J.J. Harynuk, Talanta 83 (2011) 1079-1087. N.A. Sinkov, B.M. Johnston, P.M.L. Sandercock, J.J. Harynuk, Anal. Chim. Acta 697 (2011) 8-15. N.A. Sinkov, J.J. Harynuk, Talanta 103 (2013) 252-259.

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