ACS Omega • Vol 8 • No 22
Retention Database for Prediction, Simulation, and Optimization of GC Separations
May 2023 • Tillman Brehmer, Benny Duong, Manuela Marquart, Luise Friedemann, Peter J. Faust, Peter Boeker, Matthias Wüst, Jan Leppert
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 <i>K</i>-centric model are determined by isothermal measurements. This standardized procedure of measurements and calculations, presented in this work, have a u…