ACD/ChromGenius

Input and Output Formats

ACD/ChromGenius can work with individual compounds and with files of multiple structures.

Training information can be either provided as an SDfile containing structural information, with corresponding retention time and method ID, or directly transferred from ACD/ChromManager or ACD/Method Development Suite files containing chemical structures, attached peaks, and method code in user data fields.

To perform a query, your data can be inputted as an individual compound structure (via a drawing interface), molfile, or SDfile. Individual structures can be drawn with the included ACD/ChemSketch, which can also accept structures from other software vendors. To see a list of ChemSketch input and output formats, click here.

ACD/ChromGenius outputs the predicted retention time and a method, selected from the user-defined available series of methods. This information can be exported as SDfile or used to trigger automatic method selection made by the instrument vendor's control software. The stand-alone ACD/ChromGenius interface can be used to view the full detail of the selection process and to visualize the structure and predicted chromatogram.