2D NMR Analysis (CCPNMR)

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Contents

Opening Spectra

Go to the “Project” tab and “open spectra”

Change the file format to “Bruker”

Change file type to “All”

Find the spectrum you want to open in your documents folder and choose the “proc” file

Rename the file (ex: HSQC_10)

Click on “Open Spectrum”

Reference the ppm (change the numbers)

Click on “commit” and choose “close-all done”

Repeat these steps for any other spectra that you want opened and you can overlay the spectra

  • To toggle between spectra, click on the “spectra” button on the spectra window and then toggle between the spectra that you want shown
  • To change the color of the spectra and to toggle the dotted boxed line on and off, go to the “experiment” tab and choose “spectra” and go to the second tab in the pop-up window

Peak Picking

Hold control and shift down while clicking and dragging over area that you want peak picked

Then you can delete peaks by clicking on peak (hold shift for multiple) and right-clicking on the peak. Then click on “peak” and “delete selected”.

Click on the “Peak” tab and click “peak lists”. The peak table tab will show you the peaks that you selected on a table

Assigning Peak Resonance

Go to peak table and click on Assign F1. Choose “new”, then “select option”. Then “set resonance name” and name it.

Repeat for F2

If they’re the same spin system, then click “set same spin system”

Repeat “assign resonance name” for all other peaks that belong to same spin system but don’t click “set same spin system” again.

Once done, go to “resonance” tab and click on “Resonances”. Highlight all that are in same spin system and click “add to spin system”.

Click the spin system that they belong to and the software will label them as the same spin system.

Repeat for all spin systems

Exporting Spectra

Go to the window tab

Click on “print window”

Set your parameters

Click on “save print file”

Now you can drag and drop the file into CorelDraw or other software

Problems Opening

If you have problems opening the spectrum and you get an error message that reads: dimtype not....etc., go upstairs and process/phase the data upstairs in topspin instead of using NMRpipe. Then transfer the files using Gambrinus. For some reason sometimes it won't open unless you do it that way.

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