ACD/ChromGenius—Method Selection Based on Chemical Structure

Predict Retention Times and Chromatograms Based on Physicochemical Property Parameters

ACD/ChromGenius - Method Selection Based on Chemical Structure

ACD/ChromGenius predicts retention times and chromatograms based on the structures of the compounds to be separated, and allows you to select the best generic separation method for your sample, prior to injection. ACD/ChromGenius reduces the number of screening experiments needed, by helping you determine which generic methods will work and which will fail, before you perform a single separation or sample preparation.

Features

  • Predict retention times and chromatograms of samples, based on chemical structure
  • Set restrictions on separation conditions and parameters to focus results
  • Display a color-coded summary of method suitability, predicted chromatograms and more
  • Train ACD/ChromGenius predictions with your own structures and experimental data
  • Automate ACD/ChromGenius to rapidly screen lists of samples

Benefits

  • Increase sample throughput by speeding method selection
  • Achieve enhanced separation quality and increased accuracy
  • Reduce iterative experiments and instrument downtime

ACD/ChromGenius uses a knowledgebase of experimental structures and retention times as a basis to predict retention times and chromatograms for new compounds using ACD/Labs' physicochemical prediction algorithms.

Draw or import the chemical structure of compounds to be separated, and ACD/ChromGenius simulates the separation for different separation methods available in the knowledgebase. In just a few seconds, the methods are ranked according to suitability, and displayed with a simulated chromatogram and a table of predicted retention times.

Boost Prediction Accuracy with Absolv Parameters

Depending on the application, or when the compounds under investigation fall outside of the chemical space covered by your experimental database, you may want greater accuracy than can be achieved with ACD/ChromGenius alone. The ACD/ChromGenius Absolv Add-on increases the accuracy of predicted retention times using Abraham solvation parameters calculated from chemical structure. The parameters are then incorporated into the prediction algorithm, resulting in greater accuracy.

Additional Resources

Full List of Features

  • Import structures along with retention time values from SDfiles
  • Build new databases from your own set of standard methods by pushing data directly from ACD/Spectrus Processor, Spectrus DB in ACD/Chrom Workbook, and ACD/AutoChrom
  • Use an existing database of retention times and structures for sets of generic methods:
    • Supelco Ascentis database of 250 structures and retention times for a set of 8 LC/MS-compatible methods
    • Thermo Electron database of 70 structures and retention times for a set of 10n LC/MS-compatible methods
    • Specs database of retention times for thousands of structures
  • Predict chromatographic retention times on the basis of physicochemical properties such as logP, logD, and pKa
  • View predicted chromatograms
  • View table of predicted retention times, peak width, k1
  • View similar compounds used to build separation models
  • Display a graph of retention prediction accuracy
  • Predict method suitability for single compounds or lists of samples
  • Generate a report containing the best generic method for each sample to import to your chromatography data system (CDS)

Complete Technical Information