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Heather L. Winter
Heather L. Winter

Public Documents 1
Open-source System Suitability: Mass Spectrometry Query Language Lab (MassQLab)
Heather L. Winter
Dylan Johnson

Heather L. Winter

and 2 more

March 31, 2025
Reproducible analytical instrumentation system performance is critical for mass spectrometry, particularly metabolomics, aptly named system suitability testing. We identified a need based on literature report that stated only two percent of papers performed system suitability testing. To address that need, 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. The queries upon which MassQLab relies can be written, reused, and shared amongst researchers. In this report, we describe the use of MassQLab, demonstrate common metrics of performance ( i.e. extracted ion chromatograms), demonstrate uncommon metrics ( i.e. MS/MS product ion spectra), and discuss insights gained about performance – including issues requiring correction prior to sample analysis.

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