ACD/LC & GC Simulator

Software to predict retention times and help optimize LC and GC methods.

ACD/LC and GC Simulator applies Quality by Design (QbD) principles such as expanding design space, and multivariate optimization to help you optimize concentration gradient, temperature, and resolution of your separation during method development. Using either a database of experimental chromatograms, or calculations of physicochemical properties such as boiling point, logP, logD, and pKa, ACD/LC and GC Simulator models chromatograms and predicts optimal separation conditions and retention times for your compounds.

Features

  • Optimize your gradient, solvent concentration, temperature, pH, and more
  • Predict retention times for new compounds under existing methods
  • Automatically match peaks between LC/UV (DAD, PDA) datasets based on spectral similarity
  • Visualize the effect of changing your method conditions with predicted chromatograms
  • Process raw chromatographic data from many different vendor instruments

Benefits

  • Quickly optimize methods in less time with fewer injections
  • Eliminate manual peak matching between runs
  • Database experimental data for use in future method development

Additional Resources

LC Features

  • Calculate pKa 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 parameters
  • 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
  • Set the virtual pH to determine optimum separation conditions and review a modeled separation under any pH

GC Features

  • Recalculate the hypothetical GC simulation at any pressure value within the 0-7600 mmHg range
  • Predict retention times for new compounds using a known GC column and the experimentally available retention times for a number of chemical compounds (three or more)
  • Use experimental logP/logD data to correlate logP and retention time values for calculation of the prediction equation
  • Simulate retention times in several ways:
    1. Optimize the temperature gradient using two experimental chromatograms for the same compounds under different conditions
    2. Calculate retention times for new compounds on the basis of the experimental retention times of related compounds and physicochemical properties
    3. Predict the retention times for new compounds under new conditions by combining the temperature optimization and predicting mechanisms

Processing Features and Compatible Data Formats