Re: field strength off-resonance R1rho constant relax time relaxation dispersion -- August 22, 2014 - 10:03

Hi Atul,

Again continuing from Troels' post at
http://thread.gmane.org/gmane.science.nmr.relax.user/1718/focus=1732.
Well, actually, as Troels fully covered all of you questions in more
detail than I could have provided, I don't have anything to add.  If
you have other questions, please don't hesitate to ask.

Regards,

Edward


On 21 August 2014 12:00, Troels Emtekær Linnet <tlinnet@xxxxxxxxxxxxx> wrote:

[snip]

> relax_disp.relax_time(spectrum_id=id, time=relax_time)
> -> This is used for the initial R2eff calculation, for exponential
> curve fitting.
>
> # Set the NMR field strength of the spectrum.
> spectrometer.frequency(id=id, frq=H_frq)
> -> This is used for conversion between nucleus, etc.
>
> # Load the R1 data.
> relax_data.read(ri_id='500MHz', ri_type='R1', frq=500e6,
> file='R1_500MHz.out', dir=DATA_PATH, mol_name_col=1, res_num_col=2,
> res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6,
> error_col=7)
> -> R1 needs to be loaded. This is because that R1 is part of the
> equations. :-) The next release of relax, will implement feature where
> R1 is fitted.
> > Note, that fitting introduces another variable in the equations.
>
> # Read the chemical shift data.
> chemical_shift.read(file='ref_500MHz.list', dir=DATA_PATH)
>
> -> This is needed to get the ppm position of the nucleus.
> -> See now: http://www.nmr-relax.com/manual/Dispersion_model_summary.html
> -> The "average resonance in the rotating frame" Omega(bar) = w_(bar) - 
> w_rf."
> -> Here w_bar is the chemical shift, and w_rf is the offset.
> -> Let is review figure Fig1_Palmer_Massi_2006.png
> -> This is the S_z axis.
>
> That should be it.
>
> If you have any questions, please don't hesitate to write again.
>
> If you need more help, consider writing a support request on the
> homepage tracker.
> - https://gna.org/support/?group=relax
>
> Add following information:
> # Please attach a system info file
> > relax -i -t relax_i.txt
>
> # Please write up, which buttons you pushed, or attach your script.
> # Consider adding your data in "sample" format. Meaning that you
> delete all confidential information from the files, and only have 1-2
> residues left for testing.
>
> If you write such a support request, it it easier to share script files, and
> help other users.
>
> The benefits from such a support request is:
>   - The information is available to all users, which can benefit
> others in same situation.
>   - The information can be tracked back.
>   - The relax manual can be expanded, to help future users in same 
> situation.
>
>
> Good luck!
>
> Best
> Troels Emtekær Linnet
> PhD student
> Copenhagen University
> SBiNLab, 3-0-41
> Ole Maaloes Vej 5
> 2200 Copenhagen N
> Tlf: +45 353-22083
> Lync Tlf: +45 353-30195