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

Approaches to simulate peak time and intensity profiles of compounds in comprehensive two dimensional gas chromatography (GC × GC) were developed, and which are demonstrated for separation of a mixture of saturated and unsaturated fatty acid methyl esters (FAME) using a range of column sets. The simulation of first and second dimension time (¹t_R and ²t_R) of FAME relies on use of a Gibbs energy additivity approach to correlate with the structures of FAME. First and second dimension peak standard deviations (¹σ and ²σ) of the compounds were further calculated from the ¹t_R and ²t_R data according to the plate height concept which provided good agreement between the predicted and experimental peak widths at half height in one dimension GC (1DGC) with an overall R² of 0.9628. The effect of ¹σ distortion caused by the modulation process was also taken into account in the peak width simulation where the simulated ¹σ data were rounded up to multiples of the scale of modulation period (P_M). Two dimension Gaussian equations were then used to generate GC × GC results (2D contour plots) from simulated ¹t_R, ²t_R, ¹σ and ²σ data for FAME separation on different column sets employing ionic liquid and conventional columns. Good overall correlations between experimental and simulated ¹t_R and ²t_R were obtained with R² of 0.9951 and 0.9802, respectively, and the simulated 2D contour plots were an acceptable match with the experimental results.