检查分析复制对非目标分析实验数据质量的影响
Troy M Ferland1,2, Heather D Whitehead3, Timothy J Buckley3
1United States Environmental Protection Agency, Office of Research and Development, Center for Computational Toxicology and Exposure, 109 TW Alexander Dr., Research Triangle Park, NC, 27711, USA. ferland.troy@epa.gov.
Analytical and bioanalytical chemistry
|June 14, 2025
概括
在非定向分析 (NTA) 中减少分析复制增加了信息处罚,提高了虚假发现和负面率. 这项研究量化了这些风险,发现疑似和多基物质 (PFAS) 的比例更高.
科学领域:
- 环境化学和分析科学.
- 开发用于化学分析的计算方法.
背景情况:
- 非定向分析 (NTA) 扩大了环境监测中的化学检测,但产生了大量的数据集.
- 手动审查NTA数据是不可行的;计算工具有助于处理,但在信号与工件之间扎.
- 重复分析可以提高数据的可靠性,但成本高昂,在大型NTA研究中变得不可持续.
研究的目的:
- 在非目标分析中调查与减少分析复制相关的信息处罚.
- 量化复制水平对虚假发现率 (FDR) 和虚假负率 (FNR) 的影响.
- 探索各种化学特征组的信息处罚的差异,包括和多基物质 (PFAS).
主要方法:
- 使用现有的NTA数据集进行了超过7万次模拟,并采用了可变复制设计.
- 在不同的复制场景下计算NTA特征和事件的FDR和FNR.
- 使用回归模型来分析复制百分比和FDR/FNR之间的关系,并评估特征属性效应.
主要成果:
- 观察到复制百分比和FDR/FNR之间的反向关系,表明复制减少的信息处罚较高.
- 与非PFAS化合物相比,对于可疑的per-和多基基物质 (PFAS) 的FDR/FNR显著增加.
- 强调定量信息处罚是研究具体的,受样本类型和工作流程的影响.
结论:
- 减少NTA研究中的分析复制导致可量化的信息处罚,增加错误率.
- 特定的化学品类别,如PFAS,可能会遭受不成比例地更高的信息处罚.
- 提出的方法可以指导试点研究,以确定大规模NTA环境监测的最佳复制策略.
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