Chromatographic data analysis. Part 3.3.4: handling hyphenated data in chromatography

摘要

This tutorial describes how to analyze three dimensional (3D) pixel-level comprehensive two dimensional (2D) gas chromatography with time of flight mass spectrometry (GC ?— GC-TOFMS) data. The reader will learn how to baseline-correct and normalize the 3D pixel-level GC ?— GC-TOFMS chromatograms, how to make an n-way partial least squares (NPLS) model of thirteen 2D pixel-level total ion current (GC ?— GC-TIC) training set chromatograms, and how to use that NPLS model to predict the biodiesel blend percent composition of 9 independent test set chromatograms.