A simple, fast, and accurate thermodynamic‐based approach for transfer and prediction of GC retention times between columns and instruments Part II: Estimation of target column geometry

• Published in: Journal of separation science Vol. 41; no. 12; pp. 2553 - 2558
• Main Authors: Hou, Siyuan, Stevenson, Keisean A. J. M., Harynuk, James J.
• Format: Journal Article
• Language: English
• Published: Germany Wiley Subscription Services, Inc 01-06-2018
• Subjects: Algorithms; Chromatography; Computer simulation; Gas chromatography; model transfer; Molecular chains; Optimization; Optimization algorithms; Parameters; Phase ratio; Quasi‐Newton method; Retention; retention time prediction; Thermodynamic models; model transfer; Quasi-Newton method; retention time prediction; thermodynamic models
• ISSN: 1615-9306; 1615-9314
• DOI: 10.1002/jssc.201701344

The transfer of thermodynamic parameters governing retention of a molecule in gas chromatography from a reference column to a target column is a difficult problem. Successful transfer demands a mechanism whereby the column geometries of both columns can be determined with high accuracy. This is the second part in a series of three papers. In Part I of this work we introduced a new approach to determine the actual effective geometry of a reference column and thermodynamic‐based parameters of a suite of compounds on the column. Part II, presented here, illustrates the rapid estimation of the effective inner diameter (or length) and the effective phase ratio of a target column. The estimation model based on the principle of least squares; a fast Quasi‐Newton optimization algorithm was developed to provide adequate computational speed. The model and optimization algorithm were tested and validated using simulated and experimental data. This study, together with the work in Parts I and III, demonstrates a method that improves the transferability of thermodynamic models of gas chromatography retention between gas chromatography columns.