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Suspect screening and target quantification of multi-class pharmaceuticals in surface water based on large-volume injection liquid chromatography and time-of-flight mass spectrometry

机译:基于大体积进样液相色谱和飞行时间质谱的地表水中多类药物的可疑筛查和目标定量

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摘要

The ever-growing number of emerging micropollutants such as pharmaceuticals requests rapid and sensitive full-spectrum analytical techniques. Time-of-flight high-resolution mass spectrometry (TOF-HRMS) is a promising alternative for the state-of-the-art tandem mass spectrometry instruments because of its ability to simultaneously screen for a virtually unlimited number of suspect analytes and to perform target quantification. The challenge for such suspect screening is to develop a strategy, which minimizes the false-negative rate without restraining numerous falsepositives. At the same time, omitting laborious sample enrichment through large-volume injection ultra-performance liquid chromatography (LVI-UPLC) avoids selective preconcentration. A suspect screening strategy was developed using LVI-UPLC-TOF-MS aiming the detection of 69 multiclass pharmaceuticals in surface water without the a priori availability of analytical standards. As a novel approach, the screening takes into account the signal-intensity-dependent accurate mass error of TOF-MS, hereby restraining 95 % of the measured suspect pharmaceuticals present in surface water. Application on five Belgian river water samples showed the potential of the suspect screening approach, as exemplified by a false-positive rate not higher than 15 % and given that 30 out of 37 restrained suspect compounds were confirmed by the retention time of analytical standards. Subsequently, this paper discusses the validation and applicability of the LVIUPLC full-spectrum HRMS method for target quantification of the 69 pharmaceuticals in surface water. Analysis of five Belgian river water samples revealed the occurrence of 17 pharmaceuticals in a concentration range of 17 ng L~(?1) up to 3.1 μg L~(?1).
机译:越来越多的新兴微污染物(如药物)要求快速而灵敏的全光谱分析技术。飞行时间高分辨率质谱(TOF-HRMS)是最先进的串联质谱仪的有希望的替代品,因为它能够同时筛选几乎无限数量的可疑分析物并执行目标量化。这种可疑筛查的挑战在于制定一种策略,该策略可在不限制众多假阳性的情况下将假阴性率降至最低。同时,省去了通过大体积进样超高效液相色谱(LVI-UPLC)进行的费力的样品浓缩,避免了选择性的预浓缩。使用LVI-UPLC-TOF-MS开发了一种可疑的筛查策略,旨在在没有事先提供分析标准的情况下检测地表水中的69种多类药物。作为一种新颖的方法,筛选考虑了TOF-MS的信号强度依赖性精确质量误差,从而抑制了地表水中存在的95%的可疑药物。在五个比利时河流水样品上的应用显示了可疑筛查方法的潜力,例如假阳性率不超过15%,并且假定分析标准品的保留时间可确认37种受限制的可疑化合物中有30种得到了证实。随后,本文讨论了LVIUPLC全谱HRMS方法用于地表水中69种药物的目标定量的验证和适用性。对五个比利时河水样品的分析表明,在浓度范围为17 ng L〜(?1)至3.1μgL〜(?1)的范围内,存在17种药物。

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