Optimization of temperature-programmed gas chromatographic separations, II: Off-line Simplex optimization and column selection

In this work a method is described which allows off-line optimization of temperature-programmed GC separations. The method is based on a new numerical method that allows the off-line prediction of retention times and peak widths of a mixture containing components with known identities in capillary GC. In the present work we apply this method for off-line optimization of single- and multi-ramp temperature-programmed GC separations. First, it will be shown how the numerical methods are incorporated in a Simplex optimization method. Next, it is described how the method can be used to determine the optimal temperature program for the separation of a mixture containing components of different functionalities. Finally, it is shown that the optimization strategy followed here allows selection of the capillary column most suited for the separation problem under study from a given set of capillary columns containing the same stationary phase and varying inner diameters and film thicknesses. The process can be performed without any experimental effort. The results indicate that fully off-line simulation and optimization of single- and multi-ramp temperature-programmed GC separations as well as column selection is possible.