U.S. Environmental Protection Agency, Office of Research and Development, Center for Computational Toxicology and Exposure, Research Triangle Park, North Carolina 27709, United States.
Oak Ridge Institute for Science and Education (ORISE) Participant, Research Triangle Park, North Carolina 27709, United States.
Environ Sci Technol. 2023 Feb 28;57(8):3075-3084. doi: 10.1021/acs.est.2c06804. Epub 2023 Feb 16.
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 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.
每年在美国都会发生数千起有意和无意的化学物质泄漏事件，其中几乎 30%的物质成分未知。当靶向方法无法识别存在的化学物质时，可以使用替代方法，包括非靶向分析（NTA）方法来识别未知分析物。随着新的和高效的数据处理工作流程的出现，在快速响应（通常在样品接收后 24-72 小时）有用的时间尺度内实现可靠的化学鉴定变得越来越可行。为了展示 NTA 在快速响应情况下的潜在有用性，我们设计了三个模拟场景，模拟了真实世界的事件，包括化学战剂攻击、家庭被非法药物污染和意外的工业泄漏。使用一种新颖的、重点突出的 NTA 方法，该方法同时利用现有和新的数据处理/分析方法，我们能够快速识别出这些设计的模拟场景中最重要的感兴趣化学物质，正确地将结构分配给所研究的 17 个特征中的一半以上。我们还确定了成功的快速响应分析方法应该解决的四个指标（速度、置信度、危害信息和可转移性），并讨论了我们在每个指标上的表现。结果表明，NTA 在快速响应场景中非常有用，尤其是在需要及时和可靠识别未知应激源时。
