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

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• 作者：Teague M. McGinitie ; Heshmatollah Ebrahimi-Najafabadi ; James J. Harynuk
• 关键词：Comprehensive two-dimensional gas chromatography ; Gas chromatography ; Retention time ; Prediction ; Thermodynamics
• 刊名：Journal of Chromatography A
• 出版年：17 January, 2014
• 年：2014
• 卷：1325
• 期：Complete
• 页码：204-212
• 全文大小：681 K

文摘

A new method for estimating the thermodynamic parameters of 螖H(T₀), 螖S(T₀), and 螖C_P for use in thermodynamic modeling of GC脳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 0.2 s for 1D separations. Predictions for GC 脳 GC separations were also in agreement with experimental measurements; having an average relative error of 0.37% for ¹t_r and 2.1% for ²t_r.