A standardized method for the calibration of thermodynamic data for the prediction of gas chromatographic retention times.
A new method for calibrating thermodynamic data to be used in the prediction of analyte retention times is presented. The method allows thermodynamic data collected on one column to be used in making predictions across columns of the same stationary phase but with varying geometries. This calibration is essential as slight variances in the column inner diameter and stationary phase film thickness between columns or as a column ages will adversely affect the accuracy of predictions. The calibration technique uses a Grob standard mixture along with a Nelder-Mead simplex algorithm and a previously developed model of GC retention times based on a three-parameter thermodynamic model to estimate both inner diameter and stationary phase film thickness. The calibration method is highly successful with the predicted retention times for a set of alkanes, ketones and alcohols having an average error of 1.6s across three columns.
Department of Chemistry, University of Alberta, Edmonton, Alberta, T6G2G2, Canada.
Teague M
TM
McGinitie
Department of Chemistry, University of Alberta, Edmonton, Alberta, T6G2G2, Canada; Department of Medicinal Chemistry, School of Pharmacy, Guilan University of Medical Sciences, Rasht, Iran.
Heshmatollah
H
Ebrahimi-Najafabadi
Department of Chemistry, University of Alberta, Edmonton, Alberta, T6G2G2, Canada. Electronic address: james.harynuk@ualberta.ca.
James J
JJ
Harynuk
D000438:Alcohols / Q000032:analysis; D000473:Alkanes / Q000032:analysis; D002138:Calibration; D002849:Chromatography, Gas / Q000379:methods / Q000592:standards*; D007659:Ketones / Q000032:analysis; D008962:Models, Theoretical; D013816:Thermodynamics
D000438:Alcohols; D000473:Alkanes; D007659:Ketones
Gas chromatography; Prediction; Retention time; Thermodynamics