Hello,
I was trying to understand if you do indeed need to input all the required
information by hand or if we can get it from somewhere. If there is an
existing experiment with the correct data in it (in terms of spectral
width, etc.) then I could add a button to "clone" that experiment, so make
a copy of everything but have an option of creating a synthetic spectrum.
That would make your life easiest. But if there is no such experiment (in
general) then I would soup up the New Experiment button to actually do
something useful rather than useless as now. Perhaps the best thing is to
do both so that we have both possibilities.
Wayne
On Wed, 19 Jun 2013, Martin Christen wrote:
> Thank you all for the thoughtful replies.
>
> @Andrew:
> I did not know about that nmrPipe command, thank you. Unfortunately, even a
> zeroed spectrum would still require work "outside" of CCPN and use the same
> amount of disk space. With my workaround of loading an actual spectrum, I
> simply set the base contour level to an impossibly high value and/or uncheck
> showing both positive and negative contours. That way I have an empty
> "canvas" onto which to "stick" peak coordinates.
>
> When you refer to a "true synthetic spectrum" do you mean generating actual
> (Lorentzian?) peak shapes based on height/volume/linewidth? That sounds
> really cool! It would also be really useful to compare artificial and actual
> NOESY-type spectra. I'm probably asking way too much now, but being able to
> easily generate a "true" synthetic NOESY spectrum from a deposited NMR
> structure and its corresponding BMRB shift list would be awesome!
>
> @Rasmus
> Of course you are right that a "proper" spectrum requires all the acquisition
> parameters. What I am trying to do is something much more quick 'n' dirty,
> namely to simply visualize a bunch of chemical shifts by mapping them onto an
> N-dimensional window. I will take a look at that python script though,
> thanks.
>
> @Wayne
> Well... I guess that "New Experiment" button creates some unfounded hopes. I
> will try to create a spectrum by first putting in all that information by
> hand and see what I get. I'm not sure I understand your comment about cloning
> an existing experiment - do you mean that I can clone the PARAMETERS within
> CCPN to create a new "spectrum", or that I need to replicate the spectral
> DATA? Isn't the latter in effect the same as what I am doing now?
>
> All your comments made me realize that I've opened a can of worms with my
> question. Maybe these questions are something to consider in future versions
> of the program? For now, it looks like my "dirty trick" using existing,
> unrelated spectra remains the fastest and easiest way to at least visualize
> sequential connectivities.
>
> Thanks again!
> - Martin
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