Software for 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 methods will work and which will fail, before you perform a
single separation or sample preparation.
- 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
- 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.
Full List of Features
- Import databases from ACD/ChromManager
Build new databases from your own set of standard methods by pushing data directly from ACD/Method Development Suite,
ACD/AutoChrom or other vendor file formats
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 the compounds used to build separation models
- Display a graph of retention prediction accuracy
- Import and export SDfiles
- Target conditions and elution time to increase solvent volatility and decrease solvent evaporation time
- 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
Complete Technical Information