Journal ArticleDOI
A comparison of two algorithms for warping of analytical signals
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TLDR
Two techniques for alignment of profiles, namely dynamic time Warping (DTW) and correlation optimized warping (COW) were tested and compared and the attention was focused on chromatographic and spectroscopic profiles.About:
This article is published in Analytica Chimica Acta.The article was published on 2002-04-01. It has received 212 citations till now. The article focuses on the topics: Dynamic time warping & Image warping.read more
Citations
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Journal ArticleDOI
The emerging field of lipidomics
TL;DR: Novel analytical approaches — in particular, liquid chromatography and mass spectrometry — for systems-level analysis of lipids and their interacting partners (lipidomics) now make this field a promising area of biomedical research, with a variety of applications in drug and biomarker development.
Journal ArticleDOI
Correlation optimized warping and dynamic time warping as preprocessing methods for chromatographic data
TL;DR: 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.
Book ChapterDOI
Data Analysis Methods
TL;DR: This chapter focuses primarily on advanced data analysis methods known as chemometrics, which are mathematical methods that glean useful information from chemical data, especially large volumes of complex data that are not amenable to traditional or manual analysis.
Journal ArticleDOI
Fast, comprehensive two-dimensional liquid chromatography.
TL;DR: This report is deliberately focused on the issues involved in doing fast 2DLC by means of elevating the column temperature; however, many issues of broader applicability will be discussed.
Journal ArticleDOI
Recursive Segment-Wise Peak Alignment of Biological 1H NMR Spectra for Improved Metabolic Biomarker Recovery
Kirill Veselkov,John C. Lindon,Timothy M. D. Ebbels,Derek J. Crockford,Vladimir V. Volynkin,Elaine Holmes,D. B. Davies,Jeremy Nicholson +7 more
TL;DR: A novel recursive segment-wise peak alignment (RSPA) method to reduce variability in peak positions across the multiple NMR spectra used in metabonomic studies and its capacity to enhance interpretability and robustness of multivariate statistical tools is demonstrated.
References
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Journal ArticleDOI
Aligning of single and multiple wavelength chromatographic profiles for chemometric data analysis using correlation optimised warping
TL;DR: The method presented uses the entire chromatographic data matrices and does not require any preprocessing e.g., peak detection, and relies on piecewise linear correlation optimised warping (COW) using two input parameters which can be estimated from the observed peak width.
Journal ArticleDOI
Multivariate instrument standardization
Journal ArticleDOI
Synchronization of batch trajectories using dynamic time warping
TL;DR: In this article, the application of dynamic time warping (DTW) to the analysis and monitoring of batch processes is presented, which has the ability to synchronize two trajectories by appropriately translating, expanding, and contracting localized segments within both trajectories to achieve a minimum distance between the trajectories.
Journal ArticleDOI
PARAFAC2 - Part II. Modeling chromatographic data with retention time shifts
TL;DR: In this paper, an approach for handling retention time shifts in resolving chromatographic data using the PARAFAC2 model is presented, where the matrix of elution profiles preserve its inner product structure from sample to sample.
Journal ArticleDOI
Improvement of multivariate calibration through instrument standardization
TL;DR: Several standardization methods based on the measurement of a small set of strandards have been developed and compared to the recalibration on individual instruments.