COMPUTER PROGRAM FOR GC METHOD DEVELOPMENT

COMPUTER-ASSISTED METHOD DEVELOPMENT IS NOW WELL ESTABLISHED IN HIGH-PERFORMANCE LIQUID CHROMATOGRAPHY (HPLC). ONE WIDELY USED APPROACH OPTIMIZES GRADIENT ELUTION METHODS ON THE BASIS OF TWO EXPERIMENTAL RUNS WITH DIFFERENT GRADIENT TIMES. SUBSEQUENT COMPUTER SIMULATION ISUSED TO EXPLORE THE EFFECTS OF VARIABLES SUCH AS INITIAL AND FINAL PERCENTAGE OF SOLVENT, GRADIENT TIME, GRADIENT SHAPE (INCLUDING SEGMENTED GRADIENTS), COLUMN DIMENSIONS, PARTICLE SIZE, AND FLOW RATE. COMPUTER SIMULATION PROVIDES THE EQUIVALENT OF A LARGE NUMBER OF EXPERIMENTAL RUNS IN A VERY SHORT TIME. IT IS PLANNED TO DEVELOP SIMILAR SOFTWARE FOR OPTIMIZING TEMPERATURE-PROGRAMMED, OR ISOTHERMAL, GAS CHROMATOGRAPHY (GC) METHODS. LITERATURE REPORTS SUGGEST THAT CONSIDERABLE CONTROL OVER BAND SPACING AND RESOLUTION IS POSSIBLE THROUGHTHE USE OF SEGMENTED TEMPERATURE PROGRAMS. THIS PHENOMENON HAS NOT BEEN WIDELY EXPLOITED BECAUSE OF THE LARGE NUMBER OF EXPERIMENTAL RUNS REQUIRED TO IDENTIFY THE OPTIMUM CONDITIONS. THE DEVELOPMENT OF A PRACTICAL, COMPUTER-ASSISTED OPTIMIZATION PROGRAM FOR GC SHOULD RESULT IN SIGNIFICANT SAVINGS IN METHOD DEVELOPMENT TIME FOR ANALYSIS OF COMPLEX SAMPLES, SUCH AS DRUG METABOLITES IN BIOLOGICAL FLUIDS, AND ALLOW EASY MODIFICATION OF EXISTING METHODS TO ADAPT THEM MORE CLOSELY TO THE NEEDS OF SPECIFIC ANALYSES.