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在复杂有机混合物的FT-ICR质谱中开发用于复杂有机混合物的Per-和多基基物质的非目标算法

Qing-Long Fu¹, Yanhui Cheng¹, Jibao Liu²

¹MOE Key Laboratory of Groundwater Quality and Health, School of Environmental Studies, China University of Geosciences, Wuhan 430074, China.

Analytical chemistry

|March 7, 2025

概括

里埃变换离子循环子共振质谱法 (FT-ICR MS) 能够选多基化合物 (PFAS) 和多基化合物. 一个更新的FTMSDeu算法改善了复杂环境样本中的PFAS公式分配.

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:

和多醇基物质 (PFAS) 是环境污染物,需要强大的检测方法.
里埃变换离子循环子共振质谱 (FT-ICR MS) 为复杂混合物分析提供了高分辨率.
现有的FT-ICR自动化MS方法对PFAS是有限的,特别是在溶解有机物存在的情况下.

研究的目的:

开发和验证一种自动化算法,用于使用FT-ICRMS在复杂环境样本中对PFAS进行非目标分析.
提高环境矩阵中PFAS和其他有机分子化学配方分配的准确性和效率.

主要方法:

在FTMSDeu算法中,对同位素模式分析和动态同类序列检查的互补使用.
应用一个经验F/(H+X) 规则和对同位素/同类序列数的值来解决同位素干扰.
从聚合物工业影响的河水样本中分析FT-ICR MS光谱.

主要成果:

对于1802种独特的PFAS配方和11634种同位素配方,获得了91.2%的整体化学配方分配准确度.
成功解决了与相关的同同位素带有亚mDa质量差异所带来的挑战.
在河水样本中确定了203种独特的PFAS配方,包括一种新型配方 (C9H6O4S1I1F11).

结论:

更新的FTMSDeu算法显示了FT-ICR MS频谱中高通量,非目标化学物质分配的巨大潜力.
这种方法是有效的分析复杂的混合物含有PFAS和溶解有机物从现实世界的环境样本.
该研究提升了环境监测中全面的PFAS选和识别能力.

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