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A Strategy for Sensitive, Large Scale Quantitative Metabolomics
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检查基于结构的代孕选择,用于定量非目标分析.

Nathaniel Charest1, Shirley Pu2,3, James P McCord4

  • 1Center for Computational Toxicology and Exposure, Office of Research and Development, United States Environmental Protection Agency, 109 T.W. Alexander Dr., Research Triangle Park, NC, 27711, USA. charest.nathaniel@epa.gov.

Analytical and bioanalytical chemistry
|June 9, 2025
PubMed
概括
此摘要是机器生成的。

合理的代孕选择提高了定量非目标分析 (qNTA) 的准确性. 基于结构的策略可以与随机选择性能相匹配,指导未来的qNTA研究以更好地表征污染物.

关键词:
化学空间 化学空间嵌入式 嵌入式 嵌入式杆使用 杆使用业绩表现 业绩表现 业绩表现表现响应因子反应因子

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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:

  • 定量非目标分析 (qNTA) 对于识别和量化新出现的污染物至关重要.
  • 目前的qNTA方法通常使用替代化学品进行校准,但选择通常基于直觉而不是理性标准.
  • 这种缺乏系统的代孕选择阻碍了客观评估和改进qNTA模型.

研究的目的:

  • 系统地评估化学结构对qNTA替代体选择的影响.
  • 开发和比较基于结构的代孕选择策略与随机选择.
  • 引入一个指标来量化化工领域的替代品覆盖范围.

主要方法:

  • 使用LC-HRMS数据和2D分子描述器计算化学空间嵌入.
  • 在化学空间内使用EPA的ENTACT数据集确定分析剂杆.
  • 使用qNTA指标实施并比较基于结构和随机代孕选择策略.
  • 提出并检查了"杆平均代表距离" (LARD) 度量.

主要成果:

  • 基于结构的代孕选择策略可以提高qNTA模型的性能.
  • 一个足够大的随机代用样本可以达到与较小的化学信息集相比较的准确性.
  • 该LARD指标有效量化了化学领域的替代品覆盖范围.

结论:

  • 理性,结构知情的代孕选择为qNTA的准确性和可靠性提供了好处.
  • 虽然知情选择是有利的,但如果样本大小足够,随机抽样可以有效.
  • 研究结果指导研究人员优化代孕选择,以获得强大的qNTA.