Rachel Halvorsen: Tile-based Fisher ratio of GC×GC-TOFMS data in petroleum samples (MDCW 2026)

Описание: 🎤 Presenter: Rachel Halvorsen (University of Washington)
💾 PDF presentation: https://gcms.labrulez.com/labrulez-bu...

Abstract

Historically, tile-based Fisher ratio (F-ratio) analysis of comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry (GC×GC-TOFMS) data was developed for analysts to obtain a hit list to discover which analytes are top hits that most significantly distinguish the sample classes, with lower F-ratio hits being ignored and/or discarded. To broaden the scope of tile-based F-ratio analysis we explore the ability of the software to discover all analyte components that are detected in a set of samples, taking full advantage of the tiling aspect of the software which mitigates the adverse impact of sample run–to–sample run retention time misalignment. For this study a set of nine petroleum samples are simultaneously analyzed and statistically compared via p-testing to blank chromatograms to produce one comprehensive hit list. The pin locations and signal areas at the top m/z F-ratio are used together with replicate blanks to generate a master peak table (MPT) that in turn is used to generate sample-specific peak tables (SSPT) for each sample that are naturally retention-time aligned via the F-ratio software. The nine petroleum samples vary to a large extent in the identity and number of analytes present, and a large number of trace analytes were discovered across samples. This workflow also facilitated generating simulated distillation curves for the nine petroleum samples to provide further chemical distribution insight.

💡 The Multidimensional Chromatography Workshop (MDCW) Profile LabRulezGCMS (EN):
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💡 The Multidimensional Chromatography Workshop (MDCW) Profile LabRulezLCMS (EN):
👉 https://lcms.labrulez.com/companies/218