Comparative analysis of GCxGC-TOF data in time and frequency (Michael Sorochan Armstrong, MDCW 2025)

🎤 Presenter: Michael Sorochan Armstrong (University of Granada, Granada, Spain)

💾 PDF presentation

💡 Book in your calendar: 17th Multidimensional Chromatography Workshop (MDCW) 13 - 15. January 2026

Abstract

Numerous methods for rank-deficient modelling of multidimensional chromatographic data with drift along the first and second dimensional retention times have been proposed, but rely on selecting appropriate component numbers for each predetermined region of interest (ROI) for deployment to entire datasets. Most algorithms for determining regions of interest rely on the assumption of consistent instrumental parameters to maintain relatively consistent retention times, with only minor drift - and so extensibility to heterogeneous data is limited.

ANOVA-Simultaneous Component Analysis (ASCA) offers a parsimonious solution for significance testing and interpretation of tabular data, but can be applied to raw chromatographic data in a way that handles drift through a transformation of the data into a N-dimensional tensors of complex Fourier coefficients.

In this presentation, parallel analyses of multidimensional chromatographic data in the time and frequency domains will be performed using open source tools. The results of each analysis will be compared at a high level to assess the relative benefits and drawbacks of each technique.