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Automated alignment of chromatographic data
Author(s) -
Skov Thomas,
van den Berg Frans,
Tomasi Giorgio,
Bro Rasmus
Publication year - 2006
Publication title -
journal of chemometrics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.47
H-Index - 92
eISSN - 1099-128X
pISSN - 0886-9383
DOI - 10.1002/cem.1031
Subject(s) - image warping , preprocessor , computer science , selection (genetic algorithm) , simplex , dynamic time warping , sample (material) , goodness of fit , chromatography , artificial intelligence , pattern recognition (psychology) , mathematics , chemistry , machine learning , geometry
This paper focuses on the practical aspects and implications of preprocessing chromatographic data to correct for undesirable time‐shifts. An approach to automate the alignment of chromatographic data based on peak alignment or warping is proposed. This approach deals with selection of the required parameters including selection of reference sample to warp towards, and chooses warping settings based on a new evaluation criterion for goodness of correction. The new criterion aims at quantifying goodness of alignment while at the same time penalising significant shape or area‐changes in the warped peaks. The entire selection procedure is automated using a discrete‐coordinates simplex‐like optimisation routine. Examples with simulated chromatographic data, GC‐FID and HPLC‐Fluorescence measurement series illustrate the potential of using this automated alignment tool. Copyright © 2007 John Wiley & Sons, Ltd.