Retention Database for Prediction, Simulation, and Optimization of GC Separations

Abstract

This work presents an open source database with suitable retention parameters for prediction and simulation of GC separations and gives a short introduction to three common retention models. Useful computer simulations play an important role to save resources and time in method development in GC. Thermodynamic retention parameters for the ABC model and the K-centric model are determined by isothermal measurements. This standardized procedure of measurements and calculations, presented in this work, have a useful benefit for all chromatographers, analytical chemists, and method developers because it can be used in their own laboratories to simplify the method development. The main benefits as simulations of temperature-programed GC separations are demonstrated and compared to measurements. The observed deviations of predicted retention times are in most cases less than 1%. The database includes more than 900 entries with a large range of compounds such as VOCs, PAHs, FAMEs, PCBs, or allergenic fragrances over 20 different GC columns.

Theoretical modeling and machine learning-based data processing workflows in comprehensive two-dimensional gas chromatography—A review

“…Additionally, it is important to create a comprehensive database that encompasses all the retention data that was collected across different instruments, configurations, and stationary phases. In this regard, we acknowledge the recent publication of a retention database by Brehmer et al [84]. This database can tremendously help in the data collection step by significantly reducing the amount of time dedicated to the initial measurements.…”