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J Chromatogr A

Title:		Model for predicting comprehensive two-dimensional gas chromatography retention times
Author(s):		Seeley JV; Seeley SK;
Address:		"Oakland University, Department of Chemistry, Rochester, MI 48309, USA. seeley@oakland.edu"
Journal Title:		J Chromatogr A
Year:		2007
Volume:		20070929
Issue:		1
Page Number:		72 - 83
DOI:		10.1016/j.chroma.2007.09.058
ISSN/ISBN:		0021-9673 (Print) 0021-9673 (Linking)
Abstract:		"A model for approximating the relative retention of solutes in comprehensive two-dimensional gas chromatography (GCxGC) is presented. The model uses retention data from standard single-column temperature-programmed separations. The one-dimensional retention times are first converted into retention indices and then these indices are combined in a simple manner to generate a retention diagram. A retention diagram is an approximation of the two-dimensional chromatogram that has retention order and spacing in both dimensions similar to that found in the experimental chromatogram. If required, the retention diagram can be scaled to more closely resemble the two-dimensional chromatogram. The model has been tested by using retention time data from single-column gas chromatography-mass spectrometry and valve-based GCxGC. A total of 139 volatile organic compounds (VOCs) were examined. Approximately half of the VOCs had a single functional group and a linear alkyl chain (i.e., compounds with the structure Z-(CH(2))(n)-H). The retention diagrams had primary retention orders that were in excellent agreement with the GCxGC chromatograms. The relative secondary retention order for compounds with similar structures was also accurately predicted by the retention diagram. However, the relative secondary retention for compounds with dissimilar structures, such as acyclic alcohols and multi-substituted alkylbenzenes, were less accurately modeled. This study demonstrates how readily available single-column retention time data can be used to provide an a priori estimate of the relative retention of solutes in a GCxGC chromatogram. Such a capability is useful for screening possible combinations of stationary phases"
Keywords:		"*Algorithms Chromatography, Gas/*methods Gas Chromatography-Mass Spectrometry/*methods *Models, Biological Reference Standards Sensitivity and Specificity Temperature Time Factors Volatilization;"
Notes:		"MedlineSeeley, John V Seeley, Stacy K eng Research Support, U.S. Gov't, Non-P.H.S. Netherlands 2007/10/16 J Chromatogr A. 2007 Nov 16; 1172(1):72-83. doi: 10.1016/j.chroma.2007.09.058. Epub 2007 Sep 29"