Calculate HILIC Retention from Molecular Structure
Now you can easily determine if your compound is suitable for HILIC separations. Use the molecular structure to predict retention of your compound in HILIC separations under typical conditions, using the
How it works
The prediction tool is a Java Applet computer program that runs within your web browser. It uses QSRR PLS prediction model information developed by Merck SeQuant using the multivariate modeling software UmBio Evince.
All calculations and predictions of retention times are performed locally on your computer, and all information on chemical structures are kept within the prediction program and is discarded when you clear the list of compounds or close the web browser window.
Instructions for use
Prediction model information
QSRR (quantitative structure-retention relation) prediction models are based on retention data of 40 different hydrophilic compounds, many of which are of plant metabolite origin. Multivariate PLS (partial least square) models were developed with UmBio Evince software. Retention data were obtained on ZIC®-HILIC columns (100x4.6 mm, 5 µm, 200 Å) using an eluent containing 70% acetonitrile and 30% 100mM ammonium acetate buffer, pH 6.7 or pH 5.6 (two different models).
The models show good fit to the data (R2=0.86-0.87) and adequate prediction ability (Q2=0.64-0.67).
Feedback and support
Do you like the prediction tool? Is it useful? What can be improved?
More information on how to optimize your separation and change the selectivity in HILIC can be found in the booklet A Practical Guide to HILIC available free of charge from Merck SeQuant. For a technical background to HILIC, please visit the HILIC technology section on this website.