Methods for the exploratory analysis of two-dimensional chromatographic signals

M Daszykowski; B Walczak

doi:10.1016/j.talanta.2010.08.032

Methods for the exploratory analysis of two-dimensional chromatographic signals

Talanta. 2011 Jan 30;83(4):1088-97. doi: 10.1016/j.talanta.2010.08.032. Epub 2010 Sep 15.

Authors

M Daszykowski¹, B Walczak

Affiliation

¹ Department of Chemometrics, Institute of Chemistry, The University of Silesia, 9 Szkolna Street, 40-006 Katowice, Poland. mdaszyk@us.edu.pl

PMID: 21215843
DOI: 10.1016/j.talanta.2010.08.032

Abstract

In this article several approaches for the exploratory analysis of two-dimensional chromatographic signals (fingerprints) are presented. Their usefulness is illustrated on experimental chromatographic data obtained from high performance liquid chromatography using the photodiode-array detector (HPLC-DAD). Among the methods discussed are principal component analysis (PCA), hierarchical clustering methods and several N-way techniques such as PARAFAC, PARAFAC2 and Tucker3. In addition to the N-way methods, other approaches that allow for comparing samples represented by two-dimensional fingerprints are also presented (the Rv coefficient, the STATIS approach and 'fuzzy' variants of the similarity matrix). Exploratory analysis of the HPLC-DAD data with peak shifts is also discussed.