Chemometrics in comprehensive two-dimensional liquid chromatography: A study of the data structure and its multilinear behavior

摘要

Comprehensive multidimensional chromatographic techniques, such as GCxGC coupled to FID or MS and LC x LC coupled to UV or MS, have gained popularity in recent years. From the analytical perspective, these techniques allow obtaining higher peak capacities and resolution power, as well as adding selectivity from the second orthogonal dimension. From the chemometric point of view, these multidimensional techniques generate highly complex datasets, which present several challenges for their analysis. On the one hand, the selection of the appropriate chemometric data analysis tool requires the understanding of the underlying data structure and its multilinear behavior. On the other hand, peak resolution in complex samples is still a challenge, because of their possible overlapping in one or two chromatographic dimensions despite the increased resolution power.