Simulation and optimization of retention in ion chromatography using virtual column 2 software.

Abstract

A new software package, Virtual Column 2, is described for the simulation and optimization of the separation of inorganic anions by ion chromatography (IC). The software uses a limited amount of experimental retention data acquired according to a correct experimental design to predict retention times for analytes over a designated search area of eluent compositions. The experimental retention data are used to solve a new retention model, called the linear solvent strength model, empirical approach (LSSM-EA), which then enables prediction of retention times for all eluent compositions in the search area. The theoretical development of LSSM-EA and the processes used for solving the equations are discussed. Virtual Column 2 can be used for eluents containing one or two competing ions, and the software contains retention databases for up to 33 analytes on the Dionex AS9A-HC, AS4A-SC, and AS14A analytical columns with carbonate-bicarbonate eluents and the Dionex AS10, AS15, and AS16 analytical columns with hydroxide eluents (results for the AS10 and AS15 columns are not discussed in the present study). Virtual Column 2 has been evaluated extensively and is shown to give predicted retention times that in most cases agree with experimentally determined data to within 5%. The software has uses in practical IC method development, education and training in IC, and refinement of existing IC methodology. A free version of this program is available by download at www.virtualcolumn.com.