Year: 2025
Type: article
Abstract: RATIONALE: 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. METHODS: 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. RESULTS: 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. CONCLUSIONS: 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.
DOI: 10.1002/rcm.10132
Authors: Heather L. Winter, Dylan Johnson, Alan K. Jarmusch
Language: English
Subfield: Molecular Biology
Domain: Life Sciences
Open Access status: hybrid
Estimated APC paid: $4,840
OpenAlex ID: W4413935159