October 29 - November 3, 2000. Atlantic City Convention Center, New Jersey, USA, 39th annual Eastern Analytical Symposium & Exposition (EAS)

A Molecular Structure Based Software System for LC Simulation

Antony Williams, Eduard Kolovanov and Mike McBrien

ACD/HPLC Simulator allows you to input one or more chemical structures and then predict the relative retention times on a high performance liquid chromatography column. If experimental data are known for some of the structures, the accuracy of the predictions can be significantly improved through system training. LogD, the octanol/water partition coefficient for dissociative systems, is the crucial component in the prediction of the retention times of different compounds in reversed phase HPLC and ion exchange HPLC analyses. Additionally, in some cases the values of molar refractivity, molar volume and MW are also involved. For large structures containing more than 10 acidic protons the logP values (the octanol/water partition coefficient for neutral forms ) instead of logD values are used. ACD/HPLC Simulator allows the user to input the experimental values of retention time for any set of three or more structures and obtain the prediction equation. Using this equation, the program predicts the retention time for any new structure under the experimental conditions. It also allows the user to calibrate a column using the Conditional Charge coefficient without entering the experimental retention times. Furthermore, the obtained calibration can be used for the prediction of the elution order for any set of structures.