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research article

Robust algorithm for aligning two-dimensional chromatograms

Gros, Jonas  
•
Nabi, Deedar  
•
Dimitriou Christidis, Petros  
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2012
Analytical Chemistry

Comprehensive, two-dimensional gas chromatography (GC x GC) chromatogram's typically exhibit run-to-run retention time variability. Chromatogram alignment is often a desirable step prior to further analysis of the data, for example, in studies of environmental forensics or weathering of complex mixtures. We present a new algorithm for aligning whole GC x GC chromatograms. This technique is based on alignment points that have locations indicated by the user both in a target chromatogram and in a reference chromatogram. We applied the algorithm to two sets of samples. First, we aligned the chromatograms of twelve. compositionally distinct oil spill samples, all analyzed using the same instrument parameters. Second, we applied the algorithm to two compositionally distinct wastewater extracts analyzed using two different instrument temperature programs, thus involving larger retention time shifts than the first sample Set: For both sample sets, the new algorithm performed favorably compared to two Other available alignment algorithms: that of Pierce, K. M.; Wood; Lianna F.; Wright, B. W.; Synovec, R. E Anal Chem. 2005, 77, 7735-7743 and 2-D COW from Zhang, D.; Huang, X; Regnier, P. E; Zhang, M. Anal Chem. 2008, 80, 2664-2671. The new algorithm achieves the best matches of retention times for test analytes, avoids some artifacts which result from the other alignment algorithms, and incurs the least modification of quantitative signal information.

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Type
research article
DOI
10.1021/ac301367s
Web of Science ID

WOS:000310664600024

Author(s)
Gros, Jonas  
Nabi, Deedar  
Dimitriou Christidis, Petros  
Rutler, Rebecca  
Arey, J. Samuel  
Date Issued

2012

Publisher

Amer Chemical Soc

Published in
Analytical Chemistry
Volume

84

Issue

21

Start page

9033

End page

9040

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LMCE  
Available on Infoscience
September 27, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/85780
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