Retention index based approach for simulation of results and application for validation of compound identification in comprehensive two-dimensional gas chromatography.

In this work, first and second dimensional retention index (I and I) based calculation approach is established to simulate peak retention times (t and t) of samples for the given sets of volatile compounds in comprehensive two-dimensional gas chromatography-mass spectrometry (GC×GC-MS). For the result without t and t data of alkane references (t and t), the following steps were applied: (1) curve fitting based on van den Dool and Kratz relationship in order to simulate t using a training set of volatile compounds in a sample with their experimental t data, and (2) simulation of t at different t to construct their isovolatility curves based on a nonlinear equation with p-p parameters and a constant (within the ranges of -0.0052 to 0.

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 (t and t) 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 (σ and σ) of the compounds were further calculated from the t and t 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 R of 0.