title: Rapid determination of thermodynamic parameters from one-dimensional programmed-temperature gas chromatography for use in retention time prediction in comprehensive multidimensional chromatography.
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.
authors.affiliation: Department of Chemistry, University of Alberta, Edmonton, Alberta, T6G2G2, Canada.
authors.forename: Teague M
authors.initials: TM
authors.lastname: McGinitie
authors.affiliation: Department of Chemistry, University of Alberta, Edmonton, Alberta, T6G2G2, Canada; Department of Medicinal Chemistry, School of Pharmacy, Guilan University of Medical Sciences, Rasht, Iran.
authors.forename: Heshmatollah
authors.initials: H
authors.lastname: Ebrahimi-Najafabadi
authors.affiliation: Department of Chemistry, University of Alberta, Edmonton, Alberta, T6G2G2, Canada. Electronic address: james.harynuk@ualberta.ca.
authors.forename: James J
authors.initials: JJ
authors.lastname: Harynuk
mesh_terms: D000465:Algorithms; D002849:Chromatography, Gas / Q000295:instrumentation / Q000379:methods*; D013696:Temperature; D013816:Thermodynamics; D013997:Time Factors
keywords: Comprehensive two-dimensional gas chromatography; Gas chromatography; Prediction; Retention time; Thermodynamics