ACD/LC Simulator

List of Features

ACD/LC Simulator is designed to:

• Calculate pK_a values from structure for your compounds
• Optimize the chromatographic separation of complex chemical mixtures by the following parameters:
  • Solvent concentration
  • Gradient elution program
  • Temperature
  • User's parameters
• Automatically match peaks between LC/UV (DAD, PDA) datasets using the UV-Mutual Automated Peak Matching algorithm (UV-MAP)
  • Compare UV spectra for the same peak from different injections, and overlay the resulting spectra for easy comparison
• Optimize the chromatographic separation of complex matrices using 2-D optimization modes:
  • RP Isocratic/Temperature
  • Gradient/Temperature
  • RP Isocratic/pH
  • Gradient/pH
  • User's parameters
• Review results from column, solvent, and buffer screening experiments, and evaluate the best run
• Select optimal experimental chromatographic conditions using the Suitability Map, which is available for 1D and 2D Optimization modes with Suitable and Minimal Resolution, Robustness, Suitable and Maximal Run Time, Suitable and Minimal k', and Column Stability
• Calculate the calibration equation for your column using experimental data. The obtained prediction equation can be used to model the behavior of your compounds on a particular column. It can also be pasted into ACD/ChromManager databases to perform a Chromatographic Smart Search to assist you in chromatographic method development
• Select a chromatogram from a series of experiments according to the chosen set of parameters, and use this chromatogram for optimization
• Set the virtual pH to determine optimum separation conditions and review a modeled separation under any pH
• Transfer experimental chromatograms and structures to LC Simulator from ChromProcessor (included)
• Treat similar chromatograms from several different experiments at the same time to improve the prediction accuracy for novel structures, or for extrapolated method predictions
• Create professional reports containing structures and the predicted chromatogram

LC Simulator includes ACD/GC Simulator, ACD/ChromProcessor, and ACD/ChemSketch.