On 26/03/14 21:35, Troels Emtekær Linnet wrote: > Dear Justin. > > If you have R1 values measured from an experiment. > > And you have R1rho intensities measured as variations of spin-lock time, > spin-lock offset and spin-lock field/power, you can perform R1rho > analysis in relax. > > If we just think of model DPL94, you would in relax get fitted R20(or > R1rhoprime) and Rex (determined by fitted phi_ex, kex and calculated > effective field). > > Then you would like to interpolate the graph. > > One could now interpolate R1rho values, by just varying theta, since we > all other parameters. > > The current implementation in relax is by ramping the spin-lock field, > but for the graphs you refer to, it should instead ramp the offset. > I faced that exact same problem a week ago, and made this little page to > show how the graph change according to that: > http://wiki.nmr-relax.com/DPL94_math > > So with the parameters in hand from relax, you could in a spreadsheet > just vary theta and make the graphs. > > But I aimed for the auto generation of these plots as grace files, and > was stuck until realizing what needed to be modified in relax, since > just making the graphs looked wrong. > > For an implementation in relax, we need something like: > Function to ramp field values > Function to ramp offset values > Make function that return calculated R1rho data accept interpolated data > Make back calculation accept as well > Expand the grace write function > > So, it takes a little before we are there. :) But now there is a plan. > > Best > Troels
Thanks a lot, Troels. To things I learned, first I really need to learn more on the whole theory and second I will try to do the full R1rho analysis and see what the models bring to me. I will also have a look into the Matplotlib script and see how it helps. Thanks, Justin -- Justin Lecher Institute of Complex Systems ICS-6 Structural Biochemistry Research Centre Juelich 52425 Juelich, Germany phone: +49 2461 61 2117
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