Environmental Metabolomics Lab, Department of Environmental Science, Aarhus University, Frederiksborgvej 399, 4000, Roskilde, Denmark.
Danish Environmental Protection Agency, Tolderlundsvej 5, 5000, Odense C, Denmark.
Chemosphere. 2023 Oct;339:139745. doi: 10.1016/j.chemosphere.2023.139745. Epub 2023 Aug 7.
Non-targeted and suspect screening analysis is gaining approval across the scientific and regulatory community to monitor the chemical status in the environment and thus environmental quality. These holistic screening analyses provides the means to perform suspect screening and go beyond to discover previously undescribed chemical pollutants in environmental samples. In a case study, we developed and optimized a high-resolution tandem mass spectrometry platform hyphenated with anion exchange chromatography to screen drinking water samples in Denmark. The optimized non-targeted screening method was able to detect anionic and polar compounds and was successfully applied to drinking water from two drinking water facilities. Following a data analysis pipeline optimization, anionic pesticide residues and other environmental contaminants were detected at confidence identification level 1 such as dimethachlor ESA, mecoprop, and dichlorprop in drinking water. In addition to these three substances, it was possible to detect another 1662 compounds, of which 97 were annotated at confidence identification level 2. More research is urgently needed to health risk prioritize the detected substances and to determine their concentrations.
非靶向和可疑筛选分析在科学和监管界得到认可，可用于监测环境中的化学状况，从而评估环境质量。这些全面的筛选分析为可疑筛选提供了手段，并超越了这一手段，可在环境样本中发现以前未描述的化学污染物。在一项案例研究中，我们开发并优化了一种与阴离子交换色谱联用的高分辨串联质谱平台，用于筛选丹麦的饮用水样本。优化后的非靶向筛选方法能够检测到阴离子和极性化合物，并成功应用于两个饮用水设施的饮用水。在对数据分析管道进行优化后，在饮用水中以置信度鉴定水平 1 检测到了拟除虫菊酯残留农药和其他环境污染物，如二甲戊乐灵 ESA、甲草胺和二氯丙酸。除了这三种物质外，还可以检测到另外 1662 种化合物，其中 97 种在置信度鉴定水平 2 上进行了注释。迫切需要进一步研究，以确定所检测物质的健康风险，并确定其浓度。
