Target selection for alignment of chromatographic signals obtained using monochannel detectors.
The alignment of instrumental signals, such as chromatograms, is regarded as an important step before applying multivariate chemometric techniques for data analysis. Nowadays, many alignment techniques are available and they differ in achieving their goal. They can correct peak shifts in a set of chromatograms with differing degrees of success. Almost all alignment techniques, with few exceptions [e.g., W. Yu, B. Wu, N. Lin, K. Stone, K. Williams, H. Zhao, Comput. Biol. Chem. 30 (2006) 27], require a careful choice of the target profile. The selection of a target signal is not an easy task and some difficulties related to this selection are discussed in this paper. An analysis of several simulated sets of chromatographic signals showed that the target selection can be a crucial step if the aligned signals are then used as input to unsupervised approaches, such as, e.g., principal component analysis and to supervised methods like discriminant partial least squares. Different proposals for target selection known-to-date are reviewed. As demonstrated in our study the target profile with the highest correlation coefficient among all the signals studied gave the most satisfactory results.
Daszykowski
M
M
Department of Chemometrics, Institute of Chemistry, Silesian University, 9 Szkolna Street, 40-006 Katowice, Poland. beata@us.edu.pl
Walczak
B
B
D002845:Chromatography / Q000379:methods*; D016018:Least-Squares Analysis