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Asymmetric peak peaking, peaking of unassigned peaks

Author kmineev

#1 | Posted: 29 Mar 2016 17:52 | Edited by: kmineev 
Dear Rochus,

It's great that You are back and Cara is being developed. Despite all the efforts of the CCPN team, Cara is still the best NMR software in many aspects.

Since you are back, I'd like to request a couple of features besides the FourDScope that is developed, if I understand correctly.

1) It would be nice to implement the possiblity of picking the unassigned peaks in stripscope or polyscope. I don't have an idea for the way to make it work - maybe spinlinks to generic spins or something like that. That would be useful for autoassign calculations. Now it is recommended to pick a ? spin for the system, and then make a spin link - too time consuming. It would be better to have it in one action with a shortcut.

2) Hide/Show Spinlink should have the possibility to treat separately peaks above and below the diagonal. SpinLink leads to the presence of the two peaks in 3D-13C-NOESY or 2D-NOESY peaklist, while sometimes You need only one, because the resolution and dispersion are different below and above the diagonal. So I'd like to hide spinlink above the diaogonal and leave one below.

3) Integration. Some people still want to do structures of unlabeled proteins, therefore one would like to integrate 2D peaklists with splitted and complex lineshapes. Both methods in MonoScope don't work well with such spectra. Now I usually have to open NEASY, import project and peaklists and then integrate manually using ellipses.

Best regards,
Konstantin Mineev

Author rkeller

#2 | Posted: 29 Mar 2016 19:25 
Hi Konstantin
Welcome to the forum and thanks for the nice feedback. Actually I was never away. It's just that I do CARA development in parallel to my regular jobs and therefore cannot spend the same amount of time every year; still hope that someone jumps in to support the development effort (the source code is accessible on GitHub). I will take a look at your request and see what I can do.

Author Renuka

#3 | Posted: 24 Jul 2017 16:15 
It is a suggestion. Please add an example spectra for any standard protein so that we can learn on it and apply those methods on our protein. If possible, a tutorial video depicting a standard protein assignment procedure would be of great help.


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