New Switchable Calculation Method for Chromatogram and Breakthrough-Curve Considering Both Solute Advection and Distribution Between Mobile Phase and Stationary Phase

Abstract

In the previous paper (Kagaku Kogaku Ronbunshu, 2023, 49, 129-132), we proposed a thermodynamically material-balanced calculation model for chromatograms that allows to being switchable with breakthrough curves according to the injection modes. In terms of numerical analysis, this so-called advection – equilibrium stage model (original model) included an iterative calculation based on a type of explicit solution method (the forward substitution method). We have separately investigated ways to reduce the computational load by aiming to derive a new high-speed computational model using an implicit solution method for sparse matrices. As a result, we proposed a new simplified advection – equilibrium stage model accounting for the advection of solutes between the mobile phase and the stationary phase. This simplified model allows changes to the adsorption isotherm equations, and its application for GC, HPLC or SFC is expected to be expanded for the future.