Open Collections

Chen, Ying

University of British Columbia

Metabolomics and exposomics are rapidly expanding fields that aim to understand the intricate relationship between environmental exposures and human health. Hair is an underexplored matrix for studying metabolomics and exposomics, serving as a record of chemicals deposited on its surface. However, the lack of a comprehensive database and compound annotation pipeline has hindered the use of hair in untargeted studies. To address these challenges, a comprehensive database of hair metabolomes and exposomes, HairDB, was introduced in Chapter 2. The database systematically compiles all reported hair chemicals through text-mining and manually incorporated chemicals with a high likelihood of being deposited on the surface of hair. HairDB contains 4191 unique chemicals from 9214 articles, 172 of which were further categorized as biomarkers. The user-friendly web interface of HairDB will facilitate the widespread adoption of hair as a matrix for research. Chapter 3 presents a novel bioinformatic pipeline for global-scale hair exposome studies, including optimized feature acquisition, feature quality assurance, intensity correction, top-down annotation, and molecular formula prediction using BUDDY. Out of the 26119 features detected, 316 were annotated using NIST20 and MS-DIAL spectral libraries. BUDDY predicted molecular formulas for 4533 unidentified metabolic features, with 4270 being successfully predicted. Global optimization of chemical annotation was applied to detect 1755 potential transformations, with 579 being between identified metabolic features and those with predicted molecular formulas through known chemical reactions. Using HairDB, 43 unique metabolites were found with corresponding literature. The predicted molecular formulas were also used to search HairDB, resulting in 275 hits. The development of HairDB and the annotation pipeline for hair metabolome offer valuable resources for researchers in the fields of metabolomics and exposomics.

Text

2025-06-30

Attribution-NonCommercial-NoDerivatives 4.0 International

http://hdl.handle.net/2429/85265

Chemistry

University of British Columbia

UBCV

http://creativecommons.org/licenses/by-nc-nd/4.0/