Correlation optimized warping and dynamic time warping as preprocessing methods for chromatographic data

TLDR

Correlation optimized warping and dynamic time warping are both presented in the literature as methods that can eliminate shift‑related artifacts from measurements by correcting a sample vector toward a reference. The study investigates the theoretical properties, practical implications, and relationship between correlation optimized warping and dynamic time warping as preprocessing methods for chromatographic data in linear factor models. The authors examined two time‑alignment algorithms—correlation optimized warping and dynamic time warping—as preprocessing for linear factor models, analyzed their theoretical properties and practical implications, and demonstrated their effects via a principal component analysis case study on coffee extracts with retention‑time artifacts. Dynamic time warping with rigid slope constraints and correlation optimized warping outperform unconstrained dynamic time warping, simplifying factor model interpretation, while unconstrained DTW overcompensates shifts and is unsuitable for this chromatographic data. © 2004 John Wiley & Sons, Ltd.

Abstract

Abstract Two different algorithms for time‐alignment as a preprocessing step in linear factor models are studied. Correlation optimized warping and dynamic time warping are both presented in the literature as methods that can eliminate shift‐related artifacts from measurements by correcting a sample vector towards a reference. In this study both the theoretical properties and the practical implications of using signal warping as preprocessing for chromatographic data are investigated. The connection between the two algorithms is also discussed. The findings are illustrated by means of a case study of principal component analysis on a real data set, including manifest retention time artifacts, of extracts from coffee samples stored under different packaging conditions for varying storage times. We concluded that for the data presented here dynamic time warping with rigid slope constraints and correlation optimized warping are superior to unconstrained dynamic time warping; both considerably simplify interpretation of the factor model results. Unconstrained dynamic time warping was found to be too flexible for this chromatographic data set, resulting in an overcompensation of the observed shifts and suggesting the unsuitability of this preprocessing method for this type of signals. Copyright © 2004 John Wiley & Sons, Ltd.