Two-dimensional semi-parametric alignment of chromatograms

•We have extended the semi-parametric alignment method to two-dimensions.•We have aligned challenging GC×GC diesel oil chromatograms with success.•The two-dimensional warp function is computed iteratively.•A computer program with user-friendly graphical interface is available. We present a comprehen...

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Bibliographic Details
Published in:Journal of Chromatography A Vol. 1345; pp. 193 - 199
Main Authors: de Boer, Wim P.H., Lankelma, Jan
Format: Journal Article
Language:English
Published: Amsterdam Elsevier B.V 06.06.2014
Elsevier
Subjects:
Algorithms
Alignment
Animals
Applied sciences
breast neoplasms
Breast Neoplasms - chemistry
Chromatography, Gas - methods
Chromatography, Liquid - methods
Comprehensive
Crude oil, natural gas and petroleum products
data collection
Diesel
diesel fuel
Diesel fuels
Energy
Exact sciences and technology
Fuels
liquid chromatography
mass spectrometry
Mass Spectrometry - methods
Mathematical analysis
Mathematical models
Mice
Prospecting and production of crude oil, natural gas, oil shales and tar sands
Two dimensional
Warp
Warp function
Alignment
Comprehensive
Warp function
Two-dimensional
Biological fluid
Two dimensional chromatography
Healthy subject
Diesel fuel
Coupled method
Rodentia
HPLC chromatography
Patient
Chromatogram
Malignant tumor
Algorithm
Blood
Gas chromatography
Vertebrata
Mammalia
Mouse
Animal
Blood serum
Mass spectrometry
Cancer
ISSN:0021-9673, 1873-3778, 1873-3778
Online Access:Get full text
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Description
Summary:•We have extended the semi-parametric alignment method to two-dimensions.•We have aligned challenging GC×GC diesel oil chromatograms with success.•The two-dimensional warp function is computed iteratively.•A computer program with user-friendly graphical interface is available. We present a comprehensive alignment algorithm that extends the semi-parametric approach to two dimensions. The algorithm is based on modeling shifts with a two-dimensional “warp function” such that the sample chromatogram – its shifts corrected with the warp function – is adjusted to the reference chromatogram by minimizing the squared intensity difference. A warp function approach has the advantage that overlapping peaks are easily dealt with compared to other proposed two-dimensional algorithms. Another advantage is that missing peaks are allowed if the absence of these peaks has little numerical effect on the warp function computation and if these peaks occur between existing peaks. Performance of the algorithm is demonstrated using GC×GC data from three batches of three diesel oil samples and LC-MS data from a mouse breast cancer data set.
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ISSN:0021-9673
1873-3778
1873-3778
DOI:10.1016/j.chroma.2014.04.034