Publication Date


Document Type


Committee Members

Gerald Alter (Committee Member), David Cool (Advisor), Jeffery Gearhart (Committee Member), Thomas Lamkin (Committee Member), Mateen Rizki (Committee Member)

Degree Name

Doctor of Philosophy (PhD)


The key requirements to any empirically based study are to: (1) accurately measure and then compare the collected results in determining the result of the hypothesis being tested; and (2) collect a sample representative of the entities being studied. To demonstrate that an informatics tool can be designed that provides spectral registration, spectral and chromatographic alignment, visualization, and comparative analysis for data generated from multiple analytical platforms, e.g., LC-MS and GC-MS, the results and data analysis of five unique sets of experiments using a suite of novel informatics tools are presented. Comprehensive and reproducible sample collection techniques were developed concomitantly with the informatics tool and used in the multiple, independent studies for the validation and further development of generated software tools and approaches. Data from a dose-response study examining an organ specific environmental toxicant exposure was analyzed using the prototype software tool for discovery of LC/MS based metabolomic biomarkers. This data set served as proof of concept in the development and illustration of the novel approach to spectral registration and visualization, and illustrates the rapid multi-sample analysis capability of the informatics tool. A variety of additional studies focused on volatile biomarker discovery, i.e., a murine model of infection to select agents, characterization of human and murine urine as it ages, human markers of age and ethnicity in axillary odors, and characterization of the binding between volatile ligands and murine major urinary proteins aided in algorithm and interface development for GC/MS functionality implemented in the developed software. The final phase of this work focused on utilization of these analysis tools in combination with novel sampling techniques to create an end-to-end discovery pipeline for large-scale small molecule and volatile organic compound biomarker and differential profiling studies. This combination of biologically and environmentally focused studies were successfully completed as final proof of concept for this work and demonstrate the universal utility of the approach.

Page Count


Department or Program

Biomedical Sciences

Year Degree Awarded