Unlocking the Future Potential of SWATH-MS: Advancing Non-target Screening Workflow for the Qualitative and Quantitative Analysis of Emerging Contaminants

Water Research, Journal Year: 2025, Volume and Issue: 277, P. 123323 - 123323

Published: Feb. 18, 2025

Language: Английский

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An assessment of quality assurance/quality control efforts in high resolution mass spectrometry non-target workflows for analysis of environmental samples

TrAC Trends in Analytical Chemistry, Journal Year: 2020, Volume and Issue: 133, P. 116063 - 116063

Published: Oct. 10, 2020

The application of non-target analysis (NTA), a comprehensive approach to characterize unknown chemicals, including chemicals emerging concern has seen steady increase recently. Given the relative novelty this type analysis, robust quality assurance and control (QA/QC) measures are imperative ensure consistency results obtained using different workflows. Due fundamental differences established targeted workflows, new or expanded approaches necessary; for example minimize risk losing potential substances interest (i.e. false negatives, Type II error). We present an overview QA/QC techniques NTA workflows published date, specifically focusing on environmental samples liquid chromatography coupled HRMS. From perspective, we discuss methods used each step analysis: sample preparation, chromatography, mass spectrometry, data processing. then finish with series recommendations improve

Language: Английский

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Pharmaceuticals in the marine environment: What are the present challenges in their monitoring?

The Science of The Total Environment, Journal Year: 2020, Volume and Issue: 766, P. 142644 - 142644

Published: Oct. 3, 2020

Language: Английский

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Wide-scope screening of polar contaminants of concern in water: A critical review of liquid chromatography-high resolution mass spectrometry-based strategies

Trends in Environmental Analytical Chemistry, Journal Year: 2020, Volume and Issue: 28, P. e00102 - e00102

Published: Sept. 3, 2020

The number of chemicals with potential to reach the environment is still largely unknown, which poses great challenges for both environmental scientists and analytical chemists. Liquid chromatography coupled high-resolution mass spectrometry (LC-HRMS) currently instrumentation choice identification wide-scope polar concern (CECs) in water. This review critically evaluates all steps involved screening CECs water, including sampling extraction, analysis by LC-HRMS, data (pre-)treatment, evaluation reporting. Passive samplers direct injection, combination provide new opportunities compared conventional grab water sampling, as do instrumental advances such ion-mobility HRMS (IM-HRMS). In this paper, we argue that target, suspect non-target should not be viewed three separate principles, but rather conceptual approaches general treatment strategies can linked together. Due large amount generated, smart prioritisation are needed, particular screening, reduce complexity focus on high interest. We evaluate existing consider each step will result loss (as any other a study), requiring compromises depending research question tackled. Many different have been developed recent years, structure elucidation remains challenging time-consuming task. discuss current future trends, e.g. effect-based methods used tools, technological like IM-HRMS improved software solutions enable strategies.

Language: Английский

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Sample preparation techniques for suspect and non-target screening of emerging contaminants

Chemosphere, Journal Year: 2021, Volume and Issue: 287, P. 132306 - 132306

Published: Sept. 20, 2021

The progress in sensitivity and resolution mass spectrometers recent years provides the possibility to detect a broad range of organic compounds single procedure. For this reason, suspect non-target screening techniques are gaining attention since they enable detection hundreds known unknown emerging contaminants various matrices environmental, food human sources. Sample preparation is critical step before analysis as it can significantly affect selectivity, reproducibility. lack generic sample protocols obvious fast-growing analytical field, most studies use those traditional targeted methods. Among them, solvent extraction solid phase (SPE) widely used extract from liquid types, respectively. Sequential combination different SPE sorbents cover chemicals samples. Gel permeation chromatography (GPC) adsorption chromatography, including acidification, typically remove matrix components such lipids complex matrices, but usually at expense compound losses. Ideally, purification samples intended for should be selective interferences. Recent have suggested quality assurance/quality control measures screening, based on expansion extrapolation target lists, method validations remain challenging absence standards harmonized approaches.

Language: Английский

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Functional Group-Dependent Screening of Organophosphate Esters (OPEs) and Discovery of an Abundant OPE Bis-(2-ethylhexyl)-phenyl Phosphate in Indoor Dust

Environmental Science & Technology, Journal Year: 2020, Volume and Issue: 54(7), P. 4455 - 4464

Published: Feb. 26, 2020

There is increasing scientific interest in environmental pollution and the effect on public health caused by organophosphate esters (OPEs). Using liquid chromatography coupled to a hybrid quadrupole Orbitrap high-resolution mass spectrometer, novel, robust, untargeted screening strategy for identification of novel OPEs indoor dust samples was presently developed based characteristic molecular fragmentation pathways, 12 previously reported six unrecognized were detected combined extracts samples, collected Nanjing, eastern China. One OPEs, bis-(2-ethylhexyl)-phenyl phosphate (BEHPP), identified comparison unique LC MS characteristics with synthesized pure standard. Accurate concentrations BEHPP determined n = 50 individual 100% detection frequency median concentration range 50–1530 ng/g dry weight, which generally greater or at least comparable traditional that is, triphenyl 2-ethylhexyl diphenyl (EHDPP), same samples. Statistically significant, positive correlations found log-transformed versus EHDPP (r2 0.7884, p < 0.0001), tris(2-ethylhexyl)phosphate 0.4054, suggesting their similar commercial applications sources environment.

Language: Английский

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Suspect and non-target screening: the last frontier in environmental analysis

Analytical Methods, Journal Year: 2021, Volume and Issue: 13(16), P. 1876 - 1904

Published: Jan. 1, 2021

This review evaluates the state of art suspect and non-target screening techniques including sampling, sample treatment, instrumental analysis, data processing an examination recent applications in xenobiotics' environmental occurrence.

Language: Английский

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Probing the chemical complexity of tires: Identification of potential tire-borne water contaminants with high-resolution mass spectrometry

The Science of The Total Environment, Journal Year: 2021, Volume and Issue: 802, P. 149799 - 149799

Published: Aug. 21, 2021

Language: Английский

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Caffeine as a contaminant of concern: A review on concentrations and impacts in marine coastal systems

Chemosphere, Journal Year: 2021, Volume and Issue: 286, P. 131675 - 131675

Published: July 28, 2021

Language: Английский

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Nontargeted Analysis Study Reporting Tool: A Framework to Improve Research Transparency and Reproducibility

Analytical Chemistry, Journal Year: 2021, Volume and Issue: 93(41), P. 13870 - 13879

Published: Oct. 7, 2021

Non-targeted analysis (NTA) workflows using mass spectrometry are gaining popularity in many disciplines, but universally accepted reporting standards nonexistent. Current guidance addresses limited elements of NTA reporting-most notably, identification confidence-and is insufficient to ensure scientific transparency and reproducibility given the complexity these methods. This lack hinders researchers' development thorough study protocols reviewers' ability efficiently assess grant manuscript submissions. To overcome challenges, we developed Study Reporting Tool (SRT), an easy-to-use, interdisciplinary framework for comprehensive methods results reporting. Eleven practitioners reviewed eight published articles covering environmental, food, health-based exposomic applications with SRT. Overall, our demonstrated that SRT provides a valid structure guide design writing, as well evaluate quality. Scores self-assigned by authors fell within range peer-reviewer scores, indicating use self-evaluation will strengthen practices. The also highlighted areas need immediate improvement, such analytical sequence quality assurance/quality control information. Although scores intentionally do not correspond data/results quality, widespread implementation could improve standardize practices, ultimately leading broader acceptance data.

Language: Английский

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