Simulating a List of Peaks
The Spectral Database for Organic Compounds (SDBS) is a free database containing thousands of NMR spectra. iNMR can reconstruct many of these spectra directly from their published peak lists. This allows you to inspect the spectra in detail and compare them with your own data. The quality of the reconstruction depends entirely on the accuracy of the peak list.
How to Reconstruct a Spectrum from a Peak List:
- Go to the SDBS site.
- If it is a carbon spectrum, go directly to step 3. If it is a proton spectrum, click the button “peak data”.
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Copy the entire table, including the header line. 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.
The same command can be used with any peak list that follows the SDBS format. You can also create your own lists manually. Each peak is simulated with a default line width of 1.0 Hz.
Simulated spectra can be saved with the command File > Export.