Simplex Pro™ – Fast Reaction Optimization
Simplex Pro is an easy to use software, developed by ComGrid Ltd., that offers chemists a method for faster optimization of chemical reactions using mathematical calculations.
During this type of optimization process, chemists modify values of numerical experimental parameters (e.g. temperature, pressure, retention time and concentration degree) in an attempt to find those parameters where, in certain regards (like yield or conversion), the reaction produces the best result.
Operation of Simplex Pro
The software works as follows:
First the software asks the user to input changeable reaction parameters such as temperature and pressure and to set the maximum and minimum limits of these values. Then according to these limits, the software recommends further experimental conditions to be performed to achieve the best possible reaction result, such as product conversion, yield, or selectivity. The user then performs these experiment conditions and inputs the new results into the software. The software will then recalculate new experimental conditions for the user to achieve a better result. This process continues unto the desired outcome is reached.
The software also provides a graphic view of the optimization steps.
If some experiments have been performed previously, these results can be utilized by the software to calculate the optimum reaction conditions even faster.
If some experiments have been performed previously, these results can be utilized by the software to calculate the optimum reaction conditions even faster.
Advantages
- Faster reaction optimization
- Reduced number of reactions to be performed compared to other software.
- Many parameters can be optimized at the same time
- All results can be displayed in 2D and 3D.
For more information about the software to get a demo version please click here.