For what you want probably yes, but it sounds like we could try and do a
"re-import" button. Only even that has a few subtleties. For example,
when you open up something the first time it gives you the option of
changing the isotope type, but once a spectrum exists that is no longer
allowed (and if there were already assignments that should definitely not
be allowed!).
Wayne
On Tue, 22 May 2007, Patrick van der Wel wrote:
> Hmm, yes, this does sound like what I wanted to do, but it sounds like it is
> quicker and easier to just reload the spectrum (unless it has a lot of
> assignments included already).
>
> Patrick
>
> On Tuesday 22 May 2007 07:35, Wayne Boucher wrote:
> > Hello,
> >
> > The "Update File Details" button definitely only changes the internal
> > information, it doesn't go back to the disk again. And for both Bruker
> > and Azara formats that would mean having to go back to the header files,
> > which currently are not even stored. For the other formats the header is
> > part of the data file so one could imagine re-opening them.
> >
> > If the data on disk has changed (say) its number of points in some
> > dimension then you should be able to change that. But there are two
> > "number of points" in the data model. There is the original number of
> > points after Fourier transform but before 'extracting' the region of
> > interest, and there is the number of points in that region, which is the
> > number of points of the data file on disk. The latter is specified in the
> > "Edit Spectrum File Details" dialog. The former is specified in the "Edit
> > Spectrum Referencing" dialog. (For those who don't know, both these
> > dialogs are reachable from the "Edit Spectrum" dialog, via the buttons at
> > the bottom.)
> >
> > In addition, there is a "point offset" column in the "Edit Spectrum
> > Referencing" dialog. This is in case your 'extraction' does not start at
> > point 1.
> >
> > As an example, say you have 512 points after Fourier transform, and what
> > to keep only points 301 to 500 inclusive. (And not that points start at
> > 1, not 0.) Then the original number of points is 512, the number of
> > points is 500-301+1=200 and the point offset is 301-1=300.
> >
> > When you change these values inside Analysis you might get some drawing
> > errors as the program tries to catch up with the new values.
> >
> > There is an option in the "Edit Spectrum Referencing" dialog but not the
> > "Edit File Details" one to keep the peak ppm values the same, rather than
> > the peak positions. (I just tried it and it didn't seem to work though,
> > so I'll have to look into that.) It sounds like this is the kind of thing
> > you want.
> >
> > Wayne
> >
> > On Mon, 21 May 2007, Patrick van der Wel wrote:
> > > Hello,
> > >
> > > I was wondering if there is currently a work-around for having analysis
> > > deal with existing spectra in a project that one ends up re-processing.
> > > For example, changing the zero-filling or in the end deciding to
> > > 'extract' the region with the peaks from a larger (largely empty?)
> > > spectrum (in order to save disk space, for instance).
> > >
> > > I tried this already a little bit, by re-opening the project, which did
> > > not work so well. I also tried using the File Details popup from the
> > > Spectrum listing, along with the Update File Details button. This also
> > > did not help.
> > >
> > > It would be nice if it were possible to allow something like this, where
> > > analysis would have to reposition the peaks to the same ppm values and
> > > update the axis scales etc. (Of course, it is probably tricky to make
> > > this completely general and fool proof :)
> > >
> > > By the way, my guess is that the 'Update File Details' button is mostly
> > > to manually change some settings within Analysis. It would be nice if the
> > > above could be implemented as a button that would force analysis to
> > > re-read the file parameters from disk.
> > >
> > > Aside from this, it would already be nice if one could just revert back
> > > to the original referencing setting from the file, through some command
> > > or option. (In order to undo operations such as 're-reference to peak'
> > > etc)
> > >
> > > Patrick
>
> --
> Patrick C.A. van der Wel, Ph.D.
> Francis Bitter Magnet Lab
> Massachusetts Institute of Technology
> Bldg NW14; room 4115
> 170 Albany St.
> Cambridge MA, 02139 (USA)
> phone 617-253-7922; fax 617-253-5405
>
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