Hello,
I would like to import a chemical shift list to be then used with my spectra. I am following the BMRB Import tutorial. However, I cannot see the Simulate Peak List option box - I am working on Linux and the importing window looks a bit different than in the mac one shown in the tutorial.
Can you please help me with finding the Peak List simulation option in this case?
Thank you.
Francesca
Hi,
Are you using 3.0.4 or 3.1Beta?
Hi!
I am using 3.1.0.
Hi, I was also interested in simulating peak lists in 3.1.0.
The radio button is no longer available during import.
Still import it and now you can “Simulate Spectrum” if you right click on the imported chemical shift list.
You can try it with the BMRB file “bmr5493.str” supplied with CcpNmr.
Then select the spectra you wish to simulate.
This will create a new “spectra” but it really only contains the peak list which you can copy to an other spectra by drag-drop it on the open module.
I suggest starting without the “Snap to extremum” “Refit peaks” etc. OFF to make sure it looks acceptably close to what you need. If that looks good delete the copied peak list and repeat the “Copy PeakList” with those options enabled (if desired).
Occasionally the simulate spectra script doesn’t generate a peak list so if that happens try to import the NMRStar file again and try to simulate spectrum from that.
Best of luck,
Gage
Thanks!
Francesca
