Simulating a List of Peaks
The Spectral Database for Organic Compounds (SDBS) is a popular free database with thousands of nice NMR spectra. It is possible to simulate them, starting from the list of peaks, with iNMR. In this way you can see the spectra in detail, clearly, and compare them with your own spectra. The accuracy matches that of the database.
How to Synthesize a Spectrum:
- Go to the SDBS site.
- If it's a carbon spectrum, go directly to step 3. If it's a proton spectrum, click the button “peak data”.
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Copy the list, including the header. In a proton spectrum the header is:
Hz ppm Int.
In a carbon spectrum the header is:
ppm Int. Assign. - Go to iNMR and choose Simulate > List of Peaks.
Any other list of peaks that is in the same format can be visualized with iNMR. For example, you can manually create a short list of peaks. Each line will have an artificial width of 1.0 Hz.
You can use the same command to simulate 13C spectra taken from the same database.
The header is different in this case:
ppm Int. Assign.
The simulated documents can be saved with the command File > Export.