Simulation of peak position and response profiles in comprehensive two-dimensional gas chromatography

tApproaches to simulate peak time and intensity profiles of compounds in comprehensive two dimen-sional gas chromatography (GC × GC) were developed, and which are demonstrated for separation ofa mixture of saturated and unsaturated fatty acid methyl esters (FAME) using a range of column sets.The simulation of first and second dimension time (1tRand2tR) of FAME relies on use of a Gibbs energyadditivity approach to correlate with the structures of FAME. First and second dimension peak standarddeviations (1 and2) of the compounds were further calculated from the1tRand2tRdata according tothe plate height concept which provided good agreement between the predicted and experimental peakwidths at half height in one dimension GC (1DGC) with an overall R2of 0.9628. The effect of1 distortioncaused by the modulation process was also taken into account in the peak width simulation where thesimulated1 data were rounded up to multiples of the scale of modulation period (PM). Two dimensionGaussian equations were then used to generate GC × GC results (2D contour plots) from simulated1tR,2tR,1 and2 data for FAME separation on different column sets employing ionic liquid and conventionalcolumns. Good overall correlations between experimental and simulated1tRand2tRwere obtained withR2of 0.9951 and 0.9802, respectively, and the simulated 2D contour plots were an acceptable match withthe experimental results.