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J Chromatogr A. 2014 Jan 17;1325:204-12. doi: 10.1016/j.chroma.2013.12.008. Epub 2013 Dec 17.

Rapid determination of thermodynamic parameters from one-dimensional programmed-temperature gas chromatography for use in retention time prediction in comprehensive multidimensional chromatography.

Author information

1
Department of Chemistry, University of Alberta, Edmonton, Alberta, T6G2G2, Canada.
2
Department of Chemistry, University of Alberta, Edmonton, Alberta, T6G2G2, Canada; Department of Medicinal Chemistry, School of Pharmacy, Guilan University of Medical Sciences, Rasht, Iran.
3
Department of Chemistry, University of Alberta, Edmonton, Alberta, T6G2G2, Canada. Electronic address: james.harynuk@ualberta.ca.

Abstract

A new method for estimating the thermodynamic parameters of ΔH(T0), ΔS(T0), and ΔCP for use in thermodynamic modeling of GC×GC separations has been developed. The method is an alternative to the traditional isothermal separations required to fit a three-parameter thermodynamic model to retention data. Herein, a non-linear optimization technique is used to estimate the parameters from a series of temperature-programmed separations using the Nelder-Mead simplex algorithm. With this method, the time required to obtain estimates of thermodynamic parameters a series of analytes is significantly reduced. This new method allows for precise predictions of retention time with the average error being only 0.2s for 1D separations. Predictions for GC×GC separations were also in agreement with experimental measurements; having an average relative error of 0.37% for (1)tr and 2.1% for (2)tr.

KEYWORDS:

Comprehensive two-dimensional gas chromatography; Gas chromatography; Prediction; Retention time; Thermodynamics

PMID:
24377740
DOI:
10.1016/j.chroma.2013.12.008
[Indexed for MEDLINE]

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