Hi Martin,
I suppose that contouring ridiculously high would sort of accomplish the
same thing. Disk space is the same either way, but is this really an
issue? I'm not sure how much space Rasmus's method would use.
As for question #2, yes, you can generate a "true" synthetic spectrum with
Lorentzian (of Gaussian) lineshapes. I think it just uses height and
linewidth. I will say that you need to scale the linewidths to something
reasonable for a decent display of contours. You're welcome to what I have
- I'll send it off-list since it's somewhat off topic.
Andrew
On 6/19/13 9:41 AM, "Martin Christen" <[log in to unmask]> 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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