COMPUTER-SIMULATION AS AN AID IN METHOD DEVELOPMENT FOR GAS-CHROMATOGRAPHY .1. THE ACCURATE PREDICTION OF SEPARATION AS A FUNCTION OF EXPERIMENTAL CONDITIONS

Computer-simulation with commercially available software (DryLab GC) allows the prediction of isothermal or temperature-programmed gas chromatographic (GC) separation as a function of experimental conditions. In either case, two experimental runs are carried out initially, using a linear temperature program (heating rate different, all other conditions the same). Data from these two runs are entered into the computer, and separation can then be predicted for other conditions: different temperatures in the case of isothermal runs, or any kind of temperature program for programmed runs. The reliability of resulting predictions was evaluated in the present study for several samples and a wide range in separation conditions. Retention time predictions were usually accurate within a few percent, and sample resolution was predicted within about +/- 10%. The use of computer simulation should be a considerable help for the rapid development of superior GC methods.