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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Vydáno v:	Journal of Chromatography A Ročník 1345; s. 193 - 199
Hlavní autoři:	de Boer, Wim P.H., Lankelma, Jan
Médium:	Journal Article
Jazyk:	angličtina
Vydáno:	Amsterdam Elsevier B.V 06.06.2014 Elsevier
Témata:	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
On-line přístup:	Získat plný text
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Popis
Shrnutí:	•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.
Bibliografie:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	0021-9673 1873-3778 1873-3778
DOI:	10.1016/j.chroma.2014.04.034