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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
Trends in Analytical Chemistry ( IF 13.1 ) Pub Date : 2020-10-10 , DOI: 10.1016/j.trac.2020.116063
Bastian Schulze , Youngjoon Jeon , Sarit Kaserzon , Amy L. Heffernan , Pradeep Dewapriya , Jake O'Brien , Maria Jose Gomez Ramos , Sara Ghorbani Gorji , Jochen F. Mueller , Kevin V. Thomas , Saer Samanipour

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.



中文翻译:

对用于分析环境样品的高分辨率质谱非目标工作流程中质量保证/质量控制工作的评估

最近,非目标分析(NTA)的应用在稳步增长,这是一种用于表征未知化学品(包括新兴关注的化学品)的综合方法。鉴于此类分析的相对新颖性,必须采用可靠的质量保证和质量控制(QA / QC)措施,以确保使用不同工作流程获得的结果的质量和一致性。由于已建立的目标工作流程存在根本差异,因此需要新的或扩展的方法;例如,最大程度地减少丢失潜在的感兴趣物质的风险(例如,假阴性,II型错误)。我们介绍了迄今为止已发布的NTA工作流程的QA / QC技术的概述,特别侧重于使用液相色谱与HRMS耦合对环境样品进行分析。从质量检查/质量控制的角度来看,我们讨论了用于分析的每个步骤的方法:样品制备,色谱,质谱和数据处理。然后,我们提出了一系列建议,以提高NTA工作流程的质量保证。

更新日期:2020-10-30
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