Department of Analytical Chemistry, Institute of Research on Chemical and Biological Analysis (IAQBUS), Universidade de Santiago de Compostela, 15782, Santiago de Compostela, Spain.
INTECMAR - Technological Institute for the Monitoring of the Marine Environment of Galicia, Peirao de Vilaxoán S/N, 36611, Vilagarcía de Arousa, Spain.
Anal Bioanal Chem. 2021 Sep;413(22):5607-5618. doi: 10.1007/s00216-021-03226-6. Epub 2021 Feb 24.
This study explores the combination of two sampling strategies (polar organic compounds integrative sampler (POCIS) vs. spot sampling) and four chromatographic retention modes (reversed-phase liquid chromatography (RPLC), hydrophilic interaction liquid chromatography (HILIC), mixed-mode liquid chromatography (MMLC) and supercritical fluid chromatography (SFC)) for high-resolution mass spectrometry (HRMS) screening of organic pollutants in water samples. To this end, a suspect screening approach, using iterative data-dependent tandem mass spectrometry (MS/MS) driven by a library of 3227 chemicals (including pharmaceuticals, pesticides, drugs of abuse, human metabolites, industrial chemicals and other pollutants), was employed. Results show that POCIS can afford a larger number of positive identifications as compared to spot sampling. On the other hand, the best suited retention mechanisms, in terms of identified analytes, are SFC, and followed by RPLC, MMLC and HILIC. However, the best combination (POCIS + SFC) would only allow the identification of 67% of the detected analytes. Thus, the combination of the two sampling strategies, spot and passive sampling, with two orthogonal retention mechanisms, RPLC and SFC, is proposed in order to maximize the number of analytes detected (89%). This strategy was applied to different surface water (river and estuary) samples from Galicia (NW Spain). A total of 155 compounds were detected at a confidence level 2a, from which the major class was pharmaceuticals (61%).
本研究探讨了两种采样策略（极性有机化合物综合采样器（POCIS）与点采样）和四种色谱保留模式（反相液相色谱（RPLC）、亲水相互作用液相色谱（HILIC）、混合模式液相色谱（MMLC）和超临界流体色谱（SFC））相结合，用于高分辨质谱（HRMS）筛选水样中的有机污染物。为此，采用了一种可疑筛选方法，使用由 3227 种化学物质（包括药物、农药、滥用药物、人体代谢物、工业化学品和其他污染物）组成的库进行迭代数据相关串联质谱（MS/MS）驱动的靶向筛选。结果表明，与点采样相比，POCIS 可以提供更多的阳性鉴定。另一方面，就鉴定出的分析物而言，最佳的保留机制是 SFC，其次是 RPLC、MMLC 和 HILIC。然而，最佳的组合（POCIS + SFC）只能鉴定出 67%的检测到的分析物。因此，提出了两种采样策略（点采样和被动采样）与两种正交保留机制（RPLC 和 SFC）相结合的策略，以最大限度地增加检测到的分析物数量（89%）。该策略应用于来自加利西亚（西班牙西北部）的不同地表水（河流和河口）样品。在置信水平 2a 下共检测到 155 种化合物，其中主要类别为药物（61%）。
