We wrote a software program in collaboration with Artem Avetisyan to design molecular weight distributions in arbitrary polymerization processes. Our goal was to have a procedure that is chemistry agnostic, simple to use, and predictive of the molecular weight distribution of the final material. To implement our method, these are the required pieces:
Once these requirements are fulfilled, the software can be used by first collecting polymerization data in a measurement run. During this measurement run, identical conditions to the design run (when the custom molecular weight distribution is synthesized) should be used. Good reproducibility is very important here. The data collected should be molecular weight distributions with time as measured by GPC. These molecular weight distributions should span molecular weights across the space within which the design molecular weight distribution spans. These aliquots along with the design molecular weight distribution and the desired final volume of polymerization solution can be run through our software to calculate the flow rate that best matches target distribution. More information on this methodology and our results can be found in our publication.
This tool breaks down GPC chromatogram data into separate Gaussian peaks. It helps quantify overlapping signals and shows the fitted parts in either retention time or molecular weight views. It can also fix baselines and calculate key values like Mn, Mw, and dispersity for peaks based on original chromatogram data and a provided calibration curve.
How to Use it
Upload a .txt or .csv file of your chromatogram data. The file should be tab- or comma-separated (it should be able to handle other common delimiters too). Column 1 must be time, column 2 intensity. The app skips the first two rows as these are treated as headers.
Pick a calibration method (file or equation). Select the number of peaks, set bounds, and tweak the peak-width search for better results.
Use Auto-Update for instant changes, or hit the Update Graph button if you're making many edits or the plot doesn't refresh.
For more details, open the Launcher, select Gaussian Deconvolution, and click Help.
Loading Note
When you open the link, you might see a message if the app is asleep. Click "Yes, get this app back up!" to wake it. First loads can take 1-2 minutes as it starts up in the background. If it seems stuck, close and reopen the link to try again.