Citation:

Sloop, J., A. Chao, J. Gundersen, A. Flynn, J. Sobus, E. Ulrich, A. Williams, AND S. Newton. Demonstrating the Use of Non-targeted Analysis for Identification of Unknown Chemicals in Rapid Response Scenarios. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, 57(8):3075-3084, (2023). https://doi.org/10.1021/acs.est.2c06804

Impact/Purpose:

Several thousand chemical releases into the environment occur annually in the U.S., with the contents of almost 30% being of an unknown composition, with no systematic approach for elucidating identities of unknowns. In this work, we have demonstrated the potential usefulness of non-targeted analysis (NTA) in rapid response situations by designing three “mock scenarios” that mimic real-world events in which a rapid response would be necessary. Using newly developed NTA methods and workflows, we have identified the most important chemicals of interest in each of these designed mock scenarios in a rapid manner, correctly assigning structures to more than half of the total features investigated. The results reveal the usefulness of NTA in rapid response scenarios, especially when unknown chemical stressors need timely and confident identification. Ultimately, the goal of this body of work is to demonstrate that the methods and workflows developed in this study could be transferred to federal, regional, state, and local laboratories with some training to incorporate NTA into existing analysis in rapid response scenarios.

Description:

Several thousand intentional and unintentional chemical releases occur annually in the U.S., with the contents of almost 30% being of unknown composition. When targeted methods are unable to identify the chemicals present, alternative approaches, including non-targeted analysis (NTA) methods, can be used to identify unknown analytes. With new and efficient data processing workflows, it is becoming possible to achieve confident chemical identifications via NTA in a timescale useful for rapid response (typically 24–72 h after sample receipt). To demonstrate the potential usefulness of NTA in rapid response situations, we have designed three mock scenarios that mimic real-world events, including a chemical warfare agent attack, the contamination of a home with illicit drugs, and an accidental industrial spill. Using a novel, focused NTA method that utilizes both existing and new data processing/analysis methods, we have identified the most important chemicals of interest in each of these designed mock scenarios in a rapid manner, correctly assigning structures to more than half of the 17 total features investigated. We have also identified four metrics (speed, confidence, hazard information, and transferability) that successful rapid response analytical methods should address and have discussed our performance for each metric. The results reveal the usefulness of NTA in rapid response scenarios, especially when unknown stressors need timely and confident identification.

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