Re: [Fwd: Relaxation dispersion data] -- January 11, 2009 - 22:59

Dear Dr Hansen and  Dr Kay,

Thank you very much for providing us with this high quality dataset !
This will be of a real help in optimizing our code and making sure no
errors are present in it.

Have a very nice day !


Sébastien Morin, for the relax team

P.S. The relax development mailing list is in CC so other relax
developers are kept informed of the developments in the code for
relaxation dispersion.




D. Flemming Hansen wrote:
> Dear Sebastien,
>
> Please find attached the data that you requested (and a bit extra..)
>
> A short explanation:
> - I have included both the raw data and the analysis that I did with
> our in-house written cpmg analysis software CATIA
> (http://pound.med.utoronto.ca/software).
> - The directory data_005 contains all the raw intensities (*.out) and
> dispersion curves (R2eff v.s. nu_cpmg)  (*.out.cpmg) measured at 500 MHz.
> - The directory data_003 contains all the raw intensities and
> dispersion curves measured at 800 MHz. The directory also contains the
> line-shape fitting (*.dat) performed to obtain the intensities.
> Plotting of line shapes are in the gnuplot files (*.dat.gnu) and
> dispersion curves are plotted in (cpmg.ps).
> - The directory OutPut is the result of my fitting of a two-site
> chemical exchange model to the relaxation dispersion curves. (*.fit)
> are the obtained parameters, (*.dat) are the results of the
> least-squares minimization, and cpmg.ps are plots of calculated v.s.
> experimental R2eff. Note that we include the full CPMG element of the
> pulse sequence in the fitting procedure and off-resonance effects are
> also included (in this case using a 7 element basis consisting of { E,
> (Ix,Iy,Iz)_A, (Ix,Iy,Iz)_B } ).
>
> The constant time relaxation delay of the CPMG element was in all
> cases 30 ms.
>
> Good Luck
> Flemming
>
>
>
> ------------------------------------------------------------------------
>
>
> On 8-Jan-09, at 10:55 AM, Lewis Kay wrote:
>
> > *From: *Sébastien Morin <sebastien.morin.1@xxxxxxxxx
> > <mailto:sebastien.morin.1@xxxxxxxxx>>
> > *Date: *January 8, 2009 10:38:57 AM GMT-05:00
> > *To: *kay@xxxxxxxxxxxxxxxxxxxxx <mailto:kay@xxxxxxxxxxxxxxxxxxxxx>
> > *Subject: **Relaxation dispersion data*
> >
> >
> > Dear Pr Kay,
> >
> > My name is Sebastien Morin and I am a PhD student in Stéphane Gagné's
> > laboratory (Laval University).
> >
> > I am also a developer of the open-source program relax
> > (http://www.nmr-relax.com).
> >
> > For relax, we are now planning to implement relaxation dispersion
> > analysis. For this purpose, we would like to get some high quality
> > published data to validate our code.
> >
> > Thus, we would like to know if you would agree to share the data from
> > [Hansen, Vallurupalli & Kay, 2008, JPhysChemB, 112: 5898-5904] with us.
> >
> > This data would be included in the test-suite and would serve the
> > developpers to validate the code (equations, algorithms, etc) within
> > relax. For this, we would need raw data (peak heights), as well as
> > fitted parameters. Of course, we would like to get only the data from
> > the improved pulse sequence (with 1H CW decoupling). Moreover, as usual,
> > the origin of the data would be cited in the code.
> >
> > Finally, if you would like to accept, but think sending all the data is
> > a bit much, we could work with only parts of the data, that is with data
> > for only a few residues...
> >
> > Thanks a lot for your time and cooperation.
> >
> > Have a nice day !
> >
> > Sincerely,
> >
> >
> > Sébastien Morin