Hi Edward.
At the moment, the reading of R1 rate files are associated on the
spectrometer frequency level.
As can be seen in:
sample_scripts/relax_disp/R1rho_analysis.py
> -----------------
> # 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)
> ------------------
I have created several R1 rate files in:
test_suite/shared_data/dispersion/Kjaergaard_et_al_2013
If one do:
> --------------
> ls -v -d -1 rx/*/rx.out > rxfiles.txt
> set RXS=`cat rxfiles.txt`
> set CWD=`pwd`
> echo $CWD
>
> foreach I (`seq 1 ${#RXS}`)
> set RX=${RXS[$I]}; set DIRN=`dirname $RX`
> cd $DIRN
> set LINE=`grep "28 Q" rx.out`
> echo "$DIRN $LINE"
> cd $CWD
> end
> ----------------
I get:
> rx/0_35 None 28 Q 20 N 11.8294310864515 0.0977051738570798
> rx/0_39 None 28 Q 20 N 12.1872073441636 0.194000815320065
> rx/0_41 None 28 Q 20 N 11.9893516334575 0.163599788621843
> rx/0_43 None 28 Q 20 N 11.8263428708274 0.123690768122611
> rx/0_46 None 28 Q 20 N 11.9323504806714 0.0444745428316398
> rx/0_48 None 28 Q 20 N 11.8632811958325 0.114755798629533
> rx/500_46 None 28 Q 20 N 11.0724074058591 0.1538326259565
> rx/1000_41 None 28 Q 20 N 6.33513730898357 0.0336559336993769
> rx/1000_46 None 28 Q 20 N 8.77127968755774 0.0641417105624404
> rx/1000_48 None 28 Q 20 N 9.70375281785425 0.0172589388319522
> rx/2000_41 None 28 Q 20 N 3.108869297874 0.0496833972732356
> rx/2000_46 None 28 Q 20 N 4.9044902550994 0.0439321013896472
> rx/5000_46 None 28 Q 20 N 2.25502543028924 0.0194300877425236
> rx/10000_46 None 28 Q 20 N 1.93165081138783 0.00987269881003522
This shows that the R1 rate is quite different for offsets frequencies.
How should this problem be handled?
Should the reading of R1 rate be done per spectrum, matched to the
spectrometer frequency and spin-lock offset, and then the values are
averaged for those spectra having the same spectrometer frequency and
spin-lock offset?
Best
Troels Emtekær Linnet
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