Winter Heather L, Johnson Dylan, Jarmusch Alan K
Metabolomics Core Facility, Immunity, Inflammation, and Disease Laboratory, Division of Intramural Research, National Institute of Environmental Health Sciences, National Institutes of Health, Research Triangle Park, Durham, North Carolina, USA.
Integrative Bioinformatics, National Institute of Environmental Health Sciences, National Institutes of Health, Research Triangle Park, Durham, North Carolina, USA.
Rapid Commun Mass Spectrom. 2025 Dec 15;39(23):e10132. doi: 10.1002/rcm.10132.
Reproducible analytical instrumentation system performance is critical for mass spectrometry, particularly metabolomics, aptly named system suitability testing. We identified a need based on literature reports that stated only 2% of papers performed system suitability testing.
We report MassQLab, built upon open-source, vendor-agnostic software called the mass spectrometry query language (MassQL). MassQL, implemented in MassQLab, provides freedom for researchers to choose their analyte/s, mass spectrometry system (including liquid chromatography-mass spectrometry), and metrics of performance.
In this report, we describe the use of MassQLab, demonstrate the construction of the required MassQL query, common metrics of performance (i.e., extracted ion chromatograms), uncommon metrics (i.e., MS/MS product ion spectra), and discuss insights gained about performance-including issues requiring correction prior to sample analysis.
MassQLab is a flexible solution for system suitability testing for mass spectrometry-based analytical measurements. Deficits in analytical performance, while unavoidable and rare, were noted prior to data collection and corrected. The open-source and adaptable nature of MassQLab will empower researchers and lead to improved implementation of system suitability testing.
可重现的分析仪器系统性能对于质谱分析至关重要，尤其是在代谢组学中，这被恰当地称为系统适用性测试。基于文献报道，我们发现只有2%的论文进行了系统适用性测试，因此确定了这一需求。
我们报告了基于名为质谱查询语言（MassQL）的开源、与供应商无关的软件构建的MassQLab。在MassQLab中实现的MassQL为研究人员提供了选择分析物、质谱系统（包括液相色谱-质谱联用）和性能指标的自由。
在本报告中，我们描述了MassQLab的使用，展示了所需MassQL查询的构建、常见性能指标（即提取离子色谱图）、不常见指标（即MS/MS产物离子谱），并讨论了在性能方面获得的见解，包括在样品分析前需要校正的问题。
MassQLab是基于质谱的分析测量系统适用性测试的灵活解决方案。在数据收集之前，我们注意到分析性能方面的不足，虽然不可避免且很少见，但已进行了校正。MassQLab的开源和适应性将使研究人员能够自主开展研究，并改进系统适用性测试的实施。
