利用环境电离质谱法捕获当前实践和表征扣押药物分析的测量再现性:一项实验室间研究。

IF 2.7 2区 化学 Q2 BIOCHEMICAL RESEARCH METHODS
Edward Sisco*, , , Dennis D. Leber, , and , Arun S. Moorthy, 
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引用次数: 0

摘要

在过去的二十年中,使用环境电离质谱法(AI-MS)来帮助初步筛选查获的药物证据的情况稳步增加。与气相色谱-质谱(GC-MS)不同,在气相色谱-质谱中,使用单个四极杆分析仪进行电子电离是很常见的,AI-MS中可以使用各种电离源和质谱仪。仪器配置的差异会导致所获得的质谱数据发生实质性变化。一项由来自17个实验室的35名参与者组成的实验室间研究开始了解情况和所产生数据的差异。各实验室使用各自的仪器方法,在数天内分析了一系列21种溶液。提取质谱并进行比较,以了解在检获药物分析中观察到的常见化合物和混合物的操作人员、实验室内和实验室间的重现性。此外,五名参与者使用规定的方法参数分析了21种解决方案,以测量在使用相同仪器条件时重复性的改进。通过两两余弦相似度测量的质谱重现性,无论样品类型、仪器类型、方法或操作人员如何,通常都是相当高的。低碎片化光谱表现出最低的变异性,因为它们以完整的质子化分子峰为主。确定了几个增加可变性的潜在问题,包括质量校准器的残留,样品导入不良以及需要清洗的质谱仪入口。使用统一的方法参数被证明可以提高实验室间质谱的再现性,尤其是在较高的源内碰撞诱导解离能时。本研究初步了解了人工智能-质谱在缉获药物分析中的现状,并为未来的研究奠定了基础,这些研究可以为制定文件标准、标准方法以及可能的错误率的建立提供所需的数据。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Capturing Current Practices and Characterizing Measurement Reproducibility for Seized Drug Analysis Using Ambient Ionization Mass Spectrometry: An Interlaboratory Study

The use of ambient ionization mass spectrometry (AI-MS) to aid in the preliminary screening of seized drug evidence has steadily increased over the past two decades. Unlike gas chromatography–mass spectrometry (GC-MS), where electron ionization using a single quadrupole analyzer is commonplace, a wide range of ionization sources and mass spectrometers can be used in AI-MS. Differences in instrument configuration can lead to substantial variability in the mass spectral data obtained. An interlaboratory study, consisting of 35 participants from 17 laboratories, was conducted to begin to understand the landscape and the differences in the data that are produced. Laboratories analyzed a series of 21 solutions across multiple days using their own instrumental methods. Mass spectra were extracted and compared to understand operator, within-lab, and between-lab reproducibility for common compounds and mixtures observed in seized drug analysis. In addition, five participants analyzed the 21 solutions using prescribed method parameters to measure reproducibility improvements when using identical instrumental conditions. Mass spectral reproducibility, measured through pairwise cosine similarity, was found to be generally quite high, regardless of sample type, instrument type, method, or operator. Low-fragmentation spectra showed the lowest variability, as they were dominated by intact protonated molecule peaks. Several potential issues that increased variability were identified, including carryover from mass calibrants, poor sample introduction, and mass spectrometer inlets that required cleaning. The use of uniform method parameters was shown to increase the reproducibility of mass spectra across laboratories, most notably at higher in-source collision-induced dissociation energies. This study provides initial insights into the current landscape of AI-MS in seized drug analysis and lays the foundation for future studies that can provide needed data for the development of documentary standards, standard methods, and possibly the establishment of error rates.

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来源期刊
CiteScore
5.50
自引率
9.40%
发文量
257
审稿时长
1 months
期刊介绍: The Journal of the American Society for Mass Spectrometry presents research papers covering all aspects of mass spectrometry, incorporating coverage of fields of scientific inquiry in which mass spectrometry can play a role. Comprehensive in scope, the journal publishes papers on both fundamentals and applications of mass spectrometry. Fundamental subjects include instrumentation principles, design, and demonstration, structures and chemical properties of gas-phase ions, studies of thermodynamic properties, ion spectroscopy, chemical kinetics, mechanisms of ionization, theories of ion fragmentation, cluster ions, and potential energy surfaces. In addition to full papers, the journal offers Communications, Application Notes, and Accounts and Perspectives
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