Theses and Dissertations

ORCID

0000-0001-6435-4754

Advisor

Patrick, Amanda

Committee Member

Mlsna, Todd

Committee Member

Emerson, Joseph

Date of Degree

8-12-2026

Original embargo terms

Immediate Worldwide Access

Document Type

Graduate Thesis - Open Access

Major

Chemistry

Degree Name

Master of Science (M.S.)

College

College of Arts and Sciences

Department

Department of Chemistry

Abstract

Mass spectrometry-based metabolomics is a common analytical tool used to identify metabolites. Identifying specific metabolite structures associated with liquid chromatography tandem mass spectrometry (LC-MS/MS) features remain analytically challenging. Complete hydrogen-deuterium exchange (HDX) is hypothesized to be complementary to retention time and fragmentation patterns for narrowing down the number of potential candidate structures for a given precursor m/z. In this work, the hypothetical number of exchangeable protons was assigned to an array of subsets of the Human Metabolome Database (HMDB), based on known exchange behavior obtained from literature. Six model compounds (for which experimental data were also collected, four additional model compounds, and three biospecimen sets were selected from which isobaric species were extracted from the entire HMDB. The results of this study suggest that the approach would likely greatly reduce candidate structures in most cases, but often not unambiguously identify a single candidate. .

Sponsorship (Optional)

Cottrell Scholars Award (28166)

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