Predict and Simulate: The Best of Both Worlds
While web-based predictors like NMRdb or NMRium are great for quick estimates, they often lack the graphical finesse and the advanced processing tools of a native application. By importing these predictions into iNMR, you transform a static table into a dynamic, second-order spin system that you can overlay with real data, manipulate, and include in professional reports.
Predict the H-1 Spectrum from the Structure
In this brief tutorial, we show how you can combine iNMR 7.0.8 with the free prediction services available on the web.
Paste this URL into your browser: http://www.nmrdb.org/new_predictor
1. Draw your molecule.
Use the molecular editor to draw your structure. When it's ready, click the “Simulate Spectrum” button.
The server will calculate the chemical shifts and coupling constants for you.
2. Access the data.
Right-click (or Ctrl-click) on the small dark rectangle at the top-right of the “List of Signals” table.
Select the “Export” command from the pop-up menu.
3. Transfer to iNMR.
A text table will appear. Simply press Cmd-A (Select All) and Cmd-C (Copy).
Now, switch to iNMR and press Cmd-N.
The Magic Happens: iNMR parses the table, identifies the spin systems, and recreates the spectrum with full second-order accuracy. You aren't just looking at a picture; you have a live simulation ready for comparison with your experimental data.
