Löffler Paul, Rehnstam Svante, Ahrens Lutz, Lai Foon Yin, Celma Alberto
Department of Aquatic Sciences and Assessment, Swedish University of Agricultural Sciences (SLU), Uppsala SE-75007, Sweden.
J Am Soc Mass Spectrom. 2025 Sep 3;36(9):2005-2012. doi: 10.1021/jasms.5c00128. Epub 2025 Aug 12.
High-resolution mass spectrometry (HRMS) is critical for the identification and characterization of (un)known organic chemicals. In this regard, ensuring high mass accuracy in HRMS instruments is essential for reliable results in nontarget and suspect screening. This study presents a practical approach for evaluating and maintaining mass accuracy over time using ultrahigh pressure liquid chromatography coupled with electrospray ionization Orbitrap HRMS. A set of 13 reference standards, encompassing a range of polarities and chemical families, was analyzed before and after sample analysis batches to assess the impact of various factors on the instrumental performance regarding mass accuracy. The aim is not to recalibrate the system but to provide a reliable snapshot of the mass accuracy over time. The study found that the positive ionization mode exhibited higher accuracy and precision compared with the negative mode. Factors affecting mass accuracy included calibration quality, the number of batch injections, and the time between calibrations, where the two latter factors were related to each other. Results suggest that performing system suitability tests for high-resolution accurate masses with two injections before and after sample analysis is adequate for ensuring acceptable mass spectrometric performance for robust and reliable HRMS data acquisition, but performing three injections is recommended. This protocol ensures that informed decisions can be made with regard to the mass accuracy, the calibration, and a potential recalibration before HRMS data acquisition is performed.
高分辨率质谱法（HRMS）对于鉴定和表征（未知）有机化学品至关重要。在这方面，确保HRMS仪器的高质量精度对于非目标和可疑筛查的可靠结果至关重要。本研究提出了一种实用方法，用于使用超高压液相色谱与电喷雾电离轨道阱HRMS联用，随时间评估和维持质量精度。在样品分析批次前后分析了一组13种参考标准品，这些标准品涵盖了一系列极性和化学类别，以评估各种因素对仪器在质量精度方面性能的影响。目的不是重新校准系统，而是提供随时间变化的质量精度的可靠快照。研究发现，与负模式相比，正电离模式表现出更高的准确性和精密度。影响质量精度的因素包括校准质量、批次进样次数和校准之间的时间，其中后两个因素相互关联。结果表明，在样品分析前后进行两次进样以进行高分辨率精确质量的系统适用性测试，足以确保在进行稳健可靠的HRMS数据采集时获得可接受的质谱性能，但建议进行三次进样。该方案可确保在进行HRMS数据采集之前，能够就质量精度、校准和潜在的重新校准做出明智的决策。
