聚焦质谱非目标选分析:最近公布的高级数据处理方法用于提取,优先级和量化特征
Susanne Minkus1,2, Stefan Bieber1, Thomas Letzel1,2
1AFIN-TS GmbH Augsburg Germany.
Analytical science advances
|May 8, 2024
概括
本综述涵盖了水中微量有机化合物的非目标查 (NTS) 的先进方法. 它强调了数据处理,特征优先级和新的定量技术,而没有环境风险评估的分析标准.
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:
- 非目标查 (NTS) 通过检测微量有机化合物来补充常规水源监测.
- 有效的NTS需要强大的特征提取,优先级和识别.
- 量化数据对于评估检测到的化合物的环境风险至关重要.
研究的目的:
- 审查NTS数据处理和特征优先级的最新进展.
- 为NTS提出不需要分析标准的新型 (半量化) 方法.
- 专注于通过液态染色学-高分辨率质谱学分析的环境水样.
主要方法:
- 集成的数据处理工作流程与优化的算法功能提取.
- 兴趣区域-多变量曲线分辨率 (ROI-MCR) 用于化学特征提取.
- 优先级策略包括化学空间限制,有针对性的分析指导和信号强度.
- 使用定量结构-保留关系 (QSRR) 模型进行保留时间 (RT) 索引和预测.
- 在没有分析标准的情况下,基于预测电离效率的定量NTS.
主要成果:
- 证明了完全集成的数据处理工作流程,提高了功能覆盖范围.
- 介绍了ROI-MCR作为一种有效的数据压缩和特征提取技术.
- 突出了RT作为NTS的诊断工具,提高了识别准确度.
- 通过预测电离效率,引入了一种新的定量NTS方法.
结论:
- 最近的NTS方法提供了改进的数据处理,特征优先级和识别.
- 创新的定量技术正在出现,消除了对分析标准的需求.
- 这些进展提高了评估水体中微量有机化合物相关风险的能力.
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