PEFTEC - Abstract

Register at PEFTEC 2022

Abstract Title: Finding needles in chemical haystacks: Chemometric workflows to streamline GCGC-TOF MS data analysis
Abstract Type: Seminar
Session Choice: Development of chemometric methods and data analysis
Presenter Name: Mr Carlos Gil
Co-authors:Mr Ryan Sutherill
Dr Laura McGregor
Company/Organisation: SepSolve Analytical
Country: United Kingdom

Abstract Information :

Comprehensive two-dimensional gas chromatography GCxGC has been proven to be the ideal platform for the analysis of complex petrochemical samples, especially when coupled with time-of-flight mass spectrometry TOFMS, as it delivers improved separation and confident compound assignment. rnHistorically, GCxGC data processing has been perceived as being difficult to use, and extremely time-consuming. However, advances in chemometric software have overcome this challenge to ensure that data processing is no longer the bottleneck of analytical workflows. rnHere, we demonstrate how tile-based chemometrics can be applied to automatically uncover differences between complex chromatograms. This approach splits the chromatograms into small sections or tiles and automatically examines every mz channel for every chromatogram in the dataset meaning that time-consuming integration and identification steps are avoided. Feature selection is then performed to reduce the dimensionality of the dataset and highlight the most significant differences between sample classes.rnrnIn this presentation, we will demonstrate how these untargeted workflows can deliver meaningful information for a range of GCxGC applications, including quality control of consumer products, comparison of fuel composition and identification of odours from recycled plastics. rnrnrn