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Proceedings Paper

Differential profiling of volatile organic compound biomarker signatures utilizing a logical statistical filter-set and novel hybrid evolutionary classifiers
Author(s): Claude C. Grigsby; Michael A. Zmuda; Derek W. Boone; Tyler C. Highlander; Ryan M. Kramer; Mateen M. Rizki
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Paper Abstract

A growing body of discoveries in molecular signatures has revealed that volatile organic compounds (VOCs), the small molecules associated with an individual's odor and breath, can be monitored to reveal the identity and presence of a unique individual, as well their overall physiological status. Given the analysis requirements for differential VOC profiling via gas chromatography/mass spectrometry, our group has developed a novel informatics platform, Metabolite Differentiation and Discovery Lab (MeDDL). In its current version, MeDDL is a comprehensive tool for time-series spectral registration and alignment, visualization, comparative analysis, and machine learning to facilitate the efficient analysis of multiple, large-scale biomarker discovery studies. The MeDDL toolset can therefore identify a large differential subset of registered peaks, where their corresponding intensities can be used as features for classification. This initial screening of peaks yields results sets that are typically too large for incorporation into a portable, electronic nose based system in addition to including VOCs that are not amenable to classification; consequently, it is also important to identify an optimal subset of these peaks to increase classification accuracy and to decrease the cost of the final system. MeDDL's learning tools include a classifier similar to a K-nearest neighbor classifier used in conjunction with a genetic algorithm (GA) that simultaneously optimizes the classifier and subset of features. The GA uses ROC curves to produce classifiers having maximal area under their ROC curve. Experimental results on over a dozen recognition problems show many examples of classifiers and feature sets that produce perfect ROC curves.

Paper Details

Date Published: 3 May 2012
PDF: 9 pages
Proc. SPIE 8402, Evolutionary and Bio-Inspired Computation: Theory and Applications VI, 84020K (3 May 2012); doi: 10.1117/12.920021
Show Author Affiliations
Claude C. Grigsby, Air Force Research Lab. (United States)
Michael A. Zmuda, Miami Univ. (United States)
Derek W. Boone, Wright State Univ. (United States)
Tyler C. Highlander, Wright State Univ. (United States)
Ryan M. Kramer, Air Force Research Lab. (United States)
Mateen M. Rizki, Wright State Univ. (United States)

Published in SPIE Proceedings Vol. 8402:
Evolutionary and Bio-Inspired Computation: Theory and Applications VI
Olga Mendoza-Schrock; Mateen M. Rizki; Todd V. Rovito, Editor(s)

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