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Exposomics research using suspect screening and non-targeted analysis methods and tools at the U.S. Environmental Protection Agency (ASMS Presentation)
Citation:
Ulrich, E., J. Sobus, A. Williams, A. McEachran, M. Strynar, A. Richard, Chris Grulke, AND S. Newton. Exposomics research using suspect screening and non-targeted analysis methods and tools at the U.S. Environmental Protection Agency (ASMS Presentation). 65th ASMS Conference on Mass Spectrometry and Allied Topics, IN, Indianapolis, June 04 - 08, 2017.
Impact/Purpose:
Suspect screening (SSA) and non-targeted analysis (NTA) are used to characterize xenobiotic chemicals in various samples and aid characterization of the exposome, the totality of human exposures, and provide critical information on thousands of chemicals in commerce for which exposure data are lacking.
Description:
High-resolution mass spectrometry (HRMS) is used for suspect screening (SSA) and non-targeted analysis (NTA) in an attempt to characterize xenobiotic chemicals in various samples broadly and efficiently. These important techniques aid characterization of the exposome, the totality of human exposures, and provide critical information on thousands of chemicals in commerce for which exposure data are lacking. The Environmental Protection Agency (EPA) SSA and NTA capabilities consist of analytical instrumentation [liquid chromatography (LC) with time of flight (TOF) and quadrupole-TOF (Q-TOF) HRMS], workflows (feature extraction, formula generation, structure prediction, spectral matching, chemical confirmation), and tools (databases; models for predicting retention time, functional use, media occurrence, and media concentration; and schemes for ranking features and chemicals).
