Hi Andras, I have now included your files in relax (http://article.gmane.org/gmane.science.nmr.relax.scm/24542). If you have the trunk source code copy of relax and type:
$ svn up You will see the files appear in the test_suite/shared_data/curve_fitting/saturation_recovery directory. If you could update your script for the latest relax version, I could add it to the test_suite/system_tests/scripts/ directory. This would then be very simple to set up as a system test by duplicating and modifying this test: http://www.nmr-relax.com/api/3.3/test_suite.system_tests.relax_fit-pysrc.html#Relax_fit.test_zooming_grid_search Cheers, Edward On 27 November 2014 at 19:06, Edward d'Auvergne <edw...@nmr-relax.com> wrote: > Hi Andras, > > >> ok I uploaded a tar file with synthetic peaks for one spin system: >> >> file #22989 > > Cheers! The permanent link to the file is > http://gna.org/task/download.php?file_id=22989, and this is attached > to the task #7415 (http://gna.org/task/?7415). > > >> The saturation recovery formula is: >> >> I0*(1 - exp(−R1*t)) >> >> The parameters I used were >> >> I0 = 1000000000000000.00 >> >> and >> >> R1 = 0.5 > > I'm wondering if this equation is correct. Should this not be: > > I(t) = I_inf*(1 - exp(−R1*t)) > > Is the magnitisation not returning to the steady-state of I_inf? I > guess that in this experiment I0 == I_inf. > > >> Obviously, the same numbers also work for the inversion recovery experiment: >> >> I(t) = I∞ − I0*exp(−R1*t) >> >> with I∞ set to 1000000000000000.00 as well. Not sure how much that helps >> though. > > If I0 is set to something less than I_inf, this would give different > I(t) values. Such a data set could be used to implement the inversion > recovery experiment. > > >> If "inv" is not implemented, then that would explain the weird results :) > > More of a warning is probably required. Or a synthetic data set, > relax script, and system test created, and then this equation finally > implemented. > > >> Unfortunately, I have no primary reference for the saturation recovery >> experiment either. > > It's a pity. The ancient primary references for all these basic and > old experiment types would be great for adding to the relax manual and > user function documentation. I can see that lots of people discuss > this older method, but I also don't see any references. > > I was wondering if you were able to update to the latest version of > relax (3.3.3 at http://www.nmr-relax.com/download.html#Mac_OS_X), or > even better to use the relax trunk source code > (http://thread.gmane.org/gmane.science.nmr.relax.devel/3693/focus=7348). > Could you try to update the scripts to run with these versions? The > newest relax versions will tell you how the user functions have been > renamed. > > Cheers, > > Edward _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list relax-devel@gna.org To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
