High sample throughput and effective multiresidue methods for screening, quantitation, and identification are desired for the analysis of a large number of pesticides in routine monitoring programs for food safety. This study was designed to explore the use of an UHPLC/ESI Q-Orbitrap nontarget data acquisition for target analysis (nDATA) workflow for screening 655 pesticides and quantifying a small group of 46 most likely incurred pesticide residues in fruits and vegetables in a single analysis. High-resolution mass spectrometers such as the Q-Orbitrap offer unique applications for pesticide analysis using full MS scan with data independent acquisition (DIA) or all ion fragmentation (AIF) scan. The experiments were designed to achieve a balance between selectivity and cycle time by considering parameter settings such as mass resolution and the number of mass isolation windows or isolation window widths. Coupled with ultra-high performance liquid chromatography (UHPLC), both full MS/DIA and full MS/AIF nDATA workflows were evaluated for screening, quantification, and identification in a single analysis. In general, UHPLC/ESI full MS/vDIA detected more fragment ions per pesticide than AIF when one to four fragments were compared. UHPLC/ESI full MS/vDIA and AIF generated comparable quantitative results, but the latter provided slightly better repeatability likely due to its shorter cycle time and more scans across a chromatographic peak. UHPLC/ESI full MS/vDIA may be preferable for screening, quantitation and identification when the testing scope covers a few hundreds of pesticides in a single analysis.

中文翻译：

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nDATA 用于使用 UHPLC/ESI Q-Orbitrap 全离子碎裂和数据独立采集对水果和蔬菜中的农药残留进行筛查、定量和鉴定

在食品安全常规监测计划中分析大量农药需要高样品通量和有效的多残留筛选、定量和鉴定方法。本研究旨在探索使用 UHPLC/ESI Q-Orbitrap 非目标数据采集进行目标分析 (nDATA) 工作流程，在一次分析中筛选 655 种农药并量化水果和蔬菜中最可能发生的 46 种农药残留. Q-Orbitrap 等高分辨率质谱仪为农药分析提供了独特的应用，使用带有数据独立采集 (DIA) 或全离子碎裂 (AIF) 扫描的全 MS 扫描。这些实验旨在通过考虑质量分辨率和质量隔离窗口的数量或隔离窗口宽度等参数设置来实现选择性和循环时间之间的平衡。结合超高效液相色谱 (UHPLC)，在一次分析中评估了全 MS/DIA 和全 MS/AIF nDATA 工作流程的筛选、定量和鉴定。一般来说，在比较一到四个碎片时，UHPLC/ESI 全 MS/vDIA 比 AIF 检测到的每个农药的碎片离子更多。UHPLC/ESI 全 MS/vDIA 和 AIF 产生了可比较的定量结果，但后者提供了稍微更好的可重复性，这可能是由于其更短的循环时间和对色谱峰的更多扫描。UHPLC/ESI 全 MS/vDIA 可能更适合筛选，