| Feature |
ChromGenius
Batch |
ChromGenius |
|---|
| General purpose |
Choose the optimal generic method for a large number of samples (High-Throughput Analysis) |
Choose the optimal generic method for a single sample |
| Prediction |
| Predict the best method selected from a group of standard separation methods by accurately calculating retention times for a sample |
 |
|
| Predict the best method for a series of samples |
|
– |
| Specify the preferred method to use if all methods are predicted with suitable results |
|
– |
| Access to ChromGenius capabilities from other software applications using the ACD/ChromGenius Software Developer's Kit (SDK) |
|
– |
| Content/Library |
| Access to thousands of compounds from analytical methods adopted by Specs of the Netherlands |
|
|
| Access to Supelco database of 250 compounds separated using 8 generic LC/MS methods |
|
|
| Access to Thermo Electron Corporation database of 70 compounds separated using 10 generic LC/MS methods |
|
|
| Databasing |
| Create your own databases by storing experimental chromatographic retention data linked to chemical structures |
|
|
| Input/Output |
| Input MDL SDfiles, ACD/ChemSketch files, and ACD/ChromManager databases |
|
|
| Output SDfiles and text files |
|
|
| Extract retention times from OpenLynx RPT files, enabling the creation of databases within minutes |
|
|
| Flexible SDfile input options; treat SDfiles as separate structures, a single mixture, or several mixtures |
|
– |
| Display |
| Visualize method selection |
|
|
| View predicted chromatograms |
|
|
| View table of predicted retention times, peak widths, k' |
|
|
| View the compounds used to build separation models |
|
|
| Display a graph of retention prediction accuracy |
|
|
| Work with plates |
|
|
| Assign virtual and indexed wells |
|
|
| Color individual wells based on an associated value or predicted retention times |
|
|
| Reporting |
| Report structures, predicted chromatogram, predicted retention times, method parameters, and prediction accuracy |
|
|
| Report spreadsheets containing the best method choice for each sample |
|
– |
| Report results directly from Plate View, retaining the color-coding of the wells |
|
|
