"Novel analytical and computational strategies for exposure assessment of complex mixtures"
Project 1 is an Environmental Science and Engineering Research Project aimed at developing novel analytical and computational methods for the detection and assessment of hazardous substances and their transformation products. This project stemmed from the Exposure Science Core, which during the previous funding cycle showcased the importance of using both targeted and nontargeted analytical approaches. Since developments are still greatly needed in nontargeted analyses, our central hypothesis for Project 1 is that advancements in multidimensional IMS-MS nontargeted measurements and computational capabilities will improve the characterization of hazardous chemicals in the environment. Furthermore, Project 1 responds to Superfund mandate #1: advanced techniques for the detection, assessment, and evaluation of the effect of hazardous substances.
Relevance
Measurements of hazardous substances in environmental samples have traditionally focused on a small subset of target compounds largely selected from toxicology studies. However, these small, targeted analyses create a huge gap in our understanding of the entire potential exposures, because thousands of new chemicals are introduced into commerce each year. In this project, we will employ nontargeted analyses combining ion mobility spectrometry (IMS) structural assessments, mass spectrometry (MS) m/z measurements and computational capabilities for the comprehensive assessment of novel chemical features detected in environmental samples before, during and after environmental emergencies. The nontargeted measurements will then be used to populate new targeted list with thousands of hazardous substances of potential interest for their rapid characterization and quantitation.
Specific aims:
- Develop and optimize multidimensional IMS-MS measurements for use in nontargeted exposomic analyses of complex environmental samples.
- Utilize molecular characteristics and computational strategies for the classification and identification of chemicals, metabolites, and new chemical features from nontargeted studies.
- Disaster Research Response (DR2) – Combine nontargeted measurements and public databases to expand targeted analyses for environmental sample screening.