Inter-laboratory mass spectrometry dataset based on passive sampling of drinking water for non-target analysis (original) (raw)
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The application of non-target analysis (NTA), a comprehensive approach to characterize unknown chemicals, including chemicals of emerging concern has seen a steady increase recently. Given the relative novelty of this type of analysis, robust quality assurance and quality control (QA/QC) measures are imperative to ensure quality and consistency of results obtained using different workflows. Due to fundamental differences to established targeted workflows, new or expanded approaches are necessary; for example to minimize the risk of losing potential substances of interest (i.e. false negatives, Type II error). We present an overview of QA/QC techniques for NTA workflows published to date, specifically focusing on the analysis of environmental samples using liquid chromatography coupled to HRMS. From a QA/QC perspective, we discuss methods used for each step of analysis: sample preparation, chromatography, mass spectrometry, and data processing. We then finish with a series of recommendations to improve the quality assurance of NTA workflows.
Environmental Sciences Europe
Currently, chemical monitoring based on priority substances fails to consider the majority of known environmental micropollutants not to mention the unexpected and unknown chemicals that may contribute to the toxic risk of complex mixtures present in the environment. Complementing component- and effect-based monitoring with wide-scope target, suspect, and non-target screening (NTS) based on high-resolution mass spectrometry (HRMS) data is recommended to support environmental impact and risk assessment. This will allow for detection of newly emerging compounds and transformation products, retrospective monitoring efforts, and the identification of possible drivers of toxicity by correlation with effects or modelling of expected effects for future and abatement scenarios. HRMS is becoming increasingly available in many laboratories. Thus, the time is right to establish and harmonize screening methods, train staff, and record HRMS data for samples from regular monitoring events and sur...
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Environmental Sciences Europe, 2019
Non-target screening (NTS) including suspect screening with high resolution mass spectrometry has already shown its feasibility in detecting and identifying emerging contaminants, which subsequently triggered exposure mitigating measures. NTS has a large potential for tasks such as effective evaluation of regulations for safe marketing of substances and products, prioritization of substances for monitoring programmes and assessment of environmental quality. To achieve this, a further development of NTS methodology is required, including: (i) harmonized protocols and quality requirements, (ii) infrastructures for efficient data management, data evaluation and data sharing and (iii) sufficient resources and appropriately trained personnel in the research and regulatory communities in Europe. Recommendations for achieving these three requirements are outlined in the following discussion paper. In particular, in order to facilitate compound identification it is recommended that the relevant information for interpretation of mass spectra, as well as about the compounds usage and production tonnages, should be made accessible to the scientific community (via open-access databases). For many purposes, NTS should be implemented in combination with effectbased methods to focus on toxic chemicals.
Electrophoresis, 2016
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Water, 2020
This study investigates the use of selected ion flow tube mass spectrometry with an automated headspace pretreatment system for the continuous surveillance of water quality at wastewater treatment plants (WWTPs) and rivers. The reaction rates of the target compounds introduced using the headspace method were similar to those of the mass scan library, with a margin of error of <10%. Novel quantitative formulae were derived for the water samples of the target compounds, and the linearity of the calibration curves for both the purified and effluent matrix (0.1–2.0 mg/L) showed a coefficient of determination of 0.98–0.99 for most compounds. The detection limit for 74% of the target substances was 0.02–0.10 mg/L, and the average recoveries were 111.6% and 104.7% for the low- and high-concentration spiked samples, respectively, which are comparable to those of the headspace gas chromatography-mass spectrometry system. However, the variability in individual concentrations was still larg...
Background: The NORMAN Association (https://www.norman-network.com/) initiated the NORMAN Suspect List Exchange (NORMAN-SLE; https://www.norman-network.com/nds/SLE/) in 2015, following the NORMAN collaborative trial on non-target screening of environmental water samples by mass spectrometry. Since then, this exchange of information on chemicals that are expected to occur in the environment, along with the accompanying expert knowledge and references, has become a valuable knowledge base for “suspect screening” lists. The NORMAN-SLE now serves as a FAIR (Findable, Accessible, Interoperable, Reusable) chemical information resource worldwide. Results: The NORMAN-SLE contains 99 separate suspect list collections (as of May 2022) from over 70 contributors around the world, totalling over 100,000 unique substances. The substance classes include per-and polyfluoroalkyl substances (PFAS), pharmaceuticals, pesticides, natural toxins, high production volume substances covered under the Europe...
Molecules
Different groups of organic micropollutants including pharmaceuticals and pesticides have emerged in the environment in the last years, resulting in a rise in environmental and human health risks. In order to face up and evaluate these risks, there is an increasing need to assess their occurrence in the environment. Therefore, many studies in the past couple of decades were focused on the improvements in organic micropollutants’ extraction efficiency from the different environmental matrices, as well as their mass spectrometry detection parameters and acquisition modes. This paper presents different sampling methodologies and high-resolution mass spectrometry-based non-target screening workflows for the identification of pharmaceuticals, pesticides, and their transformation products in different kinds of water (domestic wastewater and river water). Identification confidence was increased including retention time prediction in the workflow. The applied methodology, using a passive sa...