|Gas Chromatographic Computer Modeling Software for Optimized Method Development and Education
|Fundamentals in Separation Science (KVCV)
|Dr Hansjoerg Majer
|Mr Jaap de Zeeuw
Abstract Information :
Method Development in Separation Science is an iterative process, which can be challenging, time and cost intensive. Our recently introduced modeling software is a selectivity tool that relies on a pre-loaded library of thermodynamic retention indices. This makes it possible to predict retention times and optimize chromatographic methods without the need to analyze compound sets under many different conditions.
The program allows the user to select the stationary phase and simultaneously adjust film thickness, temperature, column length, column internal diameter and flow. Users can enter each compound or cut/paste large lists of compounds into the program.
As a result of the pre-chosen parameters, the modeling software provides a modeled chromatogram within micro-seconds to illustrate retention, peak width and resolution along with the column conditions and dimensions. Users have the option to view compound mass spectral data with the added benefit of overlaying mass spectra for coeluting analytes. The expanded capabilities allow the user to choose column dimension and conditions. Specific searches can be saved and accessed at a later date.
This process shortens down the method development time, for optimization can be done in silico, without long test runs and without purchasing any needed separation column or consumable. In addition to this, the modeling software can be used for educational purposes to understand the impact of different parameters on a given chromatogram. Since its introduction there have been thousands of searches across a broad range of compound classes. Examples of these features will be presented with a focus on challenging separations.