SeQuant® is moving.

The application collection, scientific publication library, and
HILIC retention prediction tool are expanding and moving to the Merck Millipore website.
You´re most welcome to download instructions and brochures for products like ZIC®-HILIC,
ZIC®-cHILIC and ZIC®-pHILIC columns, plus SAMS™ & CARS™ suppressor system at our new home.

  

Retention Prediction

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
Merck SeQuant HILIC Retention Predictor. Please take a moment to read through the texts below before starting the retention prediction tool.

[Merck SeQuant HILIC Retention Predictor »]

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

  1. Start program
    Click on the link above to open the page with the HILIC Retention Predictor computer program. The prediction tool will automatically start within your web browser and download the most recent model information from Merck SeQuant and UmBio. You must have Java from Sun Microsystems installed on your computer and accept the digital signature from Merck SeQuant.
     
  2. Select structure
    You can input structures either as SMILES text strings or import them as SDF molecular structure files. There are also some structures built-in into the program that you can access through the drop-down menu at the top. SMILES and SDF information can be generated by many commercial chemical drawing programs and also be found in the PubChem Compound database maintained by the National Center for Biotechnology Information in USA. Search your compound by name in the database, paste the SMILES into the field, and finally press ‘Import into table’ to import structure information. 
       
  3. Predict retention
    You can select between two different retention models, one at pH 6.7 and one at pH 5.6, using the model drop-down field (but there is only minor differences between the two). Press ‘Predict’ to calculate retention for your structures or press Clear to empty the table and make room for new structures. For compounds with predicted negative retention the program will show ‘No retention’ or ‘Possible retention’, depending on size of the negative value.

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?
Is the tool working properly? Do you want support?
You are most welcome to give feedback, get support and share your thoughts by contacting the SeQuant Support Team.

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.

 

 

Products

ZIC®-HILIC
ZIC®-pHILIC

For separation of all
polar and hydrophilic compounds.


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