Pixel-Level Data Analysis Methods for Comprehensive Two-Dimensional Chromatography

Abstract Chemometric analysis of comprehensive two-dimensional chromatography data has emerged as a powerful approach to glean useful analytical information in a wide variety of applications. Commonly applied instrumental platforms are based on either gas or liquid chromatography (e.g., GC × GC or LC × LC). When coupled with multichannel detection, such as time-of-fight mass spectrometry (GC × GC-TOFMS) or multiwavelength absorbance (LC × LC-DAD), higher order data is produced, making the implementation of chemometrics more powerful and more urgent. We focus on chemometric analysis of pixel-level data, because this provides the most creative opportunities to successfully address current and emerging analytical challenges. The following organization is used: essential data preprocessing steps, deconvolution methods to address chromatographic overlap, and fingerprinting and pattern recognition methods that couple to experimental design considerations.