Dear Martin,
For a proper spectrum description you need to set teh Experiment, the
DataSource, dimensions for each, with SW, nucleus, number of points, etc.
The you should be able to set an experiment type.
The file ccp.util.Spectrum.py contains functions like
createExperiment(nmrProject, name, numDim, sf, isotopeCodes)
and
createSpectrum(experiment, name, numPoints, sw, refppm, refpt,
dataStore = None, writeable = False)
You should have that file.
I would try to use that, and look in the documentation undre macro writing
to see how to set up scripts that would run.
Do you think that moight help?
Yours,
Rasmus
---------------------------------------------------------------------------
Dr. Rasmus H. Fogh Email: [log in to unmask]
Dept. of Biochemistry, University of Cambridge,
80 Tennis Court Road, Cambridge CB2 1GA, UK. FAX (01223)766002
On Wed, 19 Jun 2013, Martin Christen wrote:
> Hello,
>
> I would like to build an entire CCPN project around just a molecular
> sequence and a shift list, specifically to create individual synthetic
> peaklists for different spectra from that information and compare them with
> experimental data.
>
> I know how to generate synthetic peak lists from a shift lists, but doing so
> obviously requires a corresponding spectrum in the project. Conversely,
> while it is possible to create a new experiment from the Experiments popup,
> Analysis won’t let me assign (or even propagate) an experiment type to it,
> so I can’t generate an (empty) “spectrum” that way.
>
> One workaround is to load a spectrum for any kind of data, specify a desired
> experiment type - independently of what the data actually shows (but
> obviously taking number of dimensions and active nuclei into account – then
> generate a synthetic peak list for that “spectrum”. Rinse and repeat. The
> downside however is that I need to ignore the real peaks of my template
> spectrum, plus it is a pretty tedious approach and bloats the project
> unnecessarily.
>
> Does anybody know of a better way to do this?
>
> Thanks!
> Martin
>
>
