Relax-fit script mode - the rest of the setup

Once all the peak intensity data has been loaded a few calculations are required prior to optimisation. Firstly the peak intensities for individual spins needs to be averaged across replicated spectra. The peak intensity errors also have to be calculated using the standard deviation formula. These two operations are executed by the user function

[firstnumber=53]
# Peak intensity error analysis.
spectrum.error_analysis()

Any spins which cannot be resolved due to peak overlap were included in a file called unresolved. This file can consist of optional columns of the molecule name, the residue name and number, and the spin name and number. The matching spins are excluded from the analysis by the user function

[firstnumber=56]
# Deselect unresolved spins.
deselect.read(file='unresolved', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5)

Finally the experiment type is specified by the command

[firstnumber=59]
# Set the relaxation curve type.
relax_fit.select_model('exp')

The argument ``exp'' sets the relaxation curve to a two parameter { Rx, I0} exponential which decays to zero. Changing the user function argument to ``inv'' will select the inversion recovery experiment, and changing it to ``sat'' will select the saturation recovery experiment (see section 5.2 on page [*]).

The relax user manual (PDF), created 2016-10-28.