Optimization of temperature-programmed GC 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. Recently, we described a new numerical method to predict off-line 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 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 complete off-line simulation, optimization of GC separations and column selection is possible.