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在INTERPRET NTA中使用元数据,光谱相似性和危险评分从非目标分析中优先考虑化学候选物

Alex Chao¹, Jeffrey M Minucci², Troy M Ferland^1,3

¹United States Environmental Protection Agency, Office of Research and Development, Center for Computational Toxicology and Exposure, 109 TW Alexander Drive, Research Triangle Park, North Carolina 27711, United States.

Analytical chemistry

|July 16, 2025

概括

INTERPRET NTA 工具通过整合化学数据来改进污染物识别来增强非目标分析 (NTA). 这种新方法有助于研究人员更高效,更可辩护地审查和报告NTA结果.

科学领域:

环境化学环境化学
分析化学分析化学
质谱测量质量谱测量

背景情况:

使用高分辨率质谱仪 (HRMS) 的非向分析 (NTA) 对于识别新出现的污染物至关重要.
缺乏NTA方法的标准化,导致结果的不确定性.
美国环境保护局 (US EPA) 开发了INTERPRET NTA以应对这些挑战.

研究的目的:

引入并展示INTERPRET NTA工具的增强功能,用于检索和解释化学结果.
展示INTERPRET NTA整合美国环保署各种化学数据库的能力.
用现实环境数据验证该工具的有效性.

主要方法:

解释NTA整合了来自美国环保署资源的化学元数据 (AMOS),预测光谱 (DSSTox) 和危险值 (CHM).
该工具使用包含77种已知的化学物质的实际用水再利用研究数据进行了测试.
使用交互式可视化来促进数据审查和候选突出显示.

主要成果:

已知化学品在元数据,MS2和危险性方面的得分明显高于虚假阳性 (99.0%,80.5%和92.0%).
INTERPRET NTA成功检索和解释化学信息,帮助识别相关化合物.
工具中的可视化增强了复杂的NTA数据的整合和审查.

结论:

INTERPRET NTA提供了一个可靠的平台,用于对NTA数据进行可辩护和高效的审查和报告.
该工具能够集成多个数据源并提供交互式可视化,这有助于改进NTA结果的解释.
INTERPRET NTA 准备公布,为环境污染物研究提供了宝贵的资源.

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