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Updated: May 4, 2026

Chromatographic Fingerprinting by Template Matching for Data Collected by Comprehensive Two-Dimensional Gas Chromatography
Published on: September 2, 2020
Rapid determination of thermodynamic parameters from one-dimensional programmed-temperature gas chromatography for
Teague M McGinitie1, Heshmatollah Ebrahimi-Najafabadi2, James J Harynuk1
1Department of Chemistry, University of Alberta, Edmonton, Alberta, T6G2G2, Canada.
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.
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