Score Function for the Optimization of the Performance of Forward Fill/Flush Differential Flow Modulation for Comprehensive Two-Dimensional Gas Chromatography.

Modulation is the key element of the comprehensive 2D gas chromatography separation. Forward fill/flush flow modulation is cost effective, robust and suitable for analysis of a wide range of samples. Even though this modulation system is well known, studies regarding its optimization are sparse. In this work, based on hundreds of experiments involving multiple column sets and modulation conditions, an approach was proposed that permits to facilitate the choice of the forward fill/flush flow modulation parameters. A score function was developed that allows to predict the forward fill/flush flow modulation process efficiency as judged by the modulated peak shape. The score function was based on the physical rules for optimized and quantitative forward fill/flush flow modulation proposed in our previous work, which state that the sum of the fill and flush modulation distances should be close to the modulation channel length and that the ratio of the flush and fill distances should be sufficiently high for efficient channel flushing. The score function was embedded in a freely available tool in the form of a forward fill/flush flow modulation calculator, which allows the user either to quickly check the relevancy of the modulation operating conditions or to obtain a suggestion for optimal modulation parameters.