Chromatography Forum

Predict HILIC Retention Online

Merck SeQuant has launched a free online tool that enables easy prediction of chromatographic retention (k') on ZIC®-HILIC columns, based only on the molecular structure of the compound as input data. The tool uses QSRR (quantitative structure-retention relation) prediction models built on retention data of a series of different polar and hydrophilic compounds.

Use this tool for a quick estimate of if your compounds are suitable for HILIC separations and how wide the retention window will be. The predicted retention also gives a valuable hint to selection of initial mobile phase conditions and where to start method optimization.

Simply draw your molecule or find the structural information online, and then paste the information into the prediction tool that runs within your web browser. Within less than a second you have a scientifically based estimation of how HILIC your compound is. Rather straightforward, right?

HILIC Retention Prediction Tool:
http://www.mercksequant.com/prediction
http://www.sequant.com/prediction

I tried this last week, but the structure drawing software I use (a very old version of Chem Windows) does not seem to export/save to the desired format. My compounds are not in the database, near as I can tell. Any suggestions?

I guess there are several, but if you follow the link below there is an online Java program that can generate SMILES which have worked fine for me when I have tested it.
If you draw the structure in this program and then select it, you can export it to the clipboard using the program's "Copy as SMILES" (Ctrl-L) function.

http://www.chemaxon.com/marvin/sketch/index.html