problem with pseudo 2D
Anat
Hello,
I am trying to run a tedor simulation with sampling during acquisition time.
meaning, 2 dimensions (D0, D1 ,D2) with D1 being the different reconversion times after transfer (pseudo 2D).
This simulation works well in 1 dimension (D0, D1) when there is no acquisition time.
However, when I try to run the 3dim simulation, say, with 3 different reconversion times I will get 3 identical data columns for the intensities.
Doing 3 separate simulations with the acquisition time and the 3 different reconversion times as constants
( (redorF1_reconv.pp), (redorF1_reconv.pp)x2 and (redorF1_reconv.pp)x3) works fine.
Is there a way to solve this?
Thank you very much,
Anat
***** The System ***********************************
spectrometer(MHz) 600
spinning_freq(kHz) 14
channels Li7 C13
nuclei Li7 C13
atomic_coords 2.812
cs_isotropic *
csa_parameters *
j_coupling *
quadrupole *
dip_switchboard *
csa_switchboard *
exchange_nuclei *
bond_len_nuclei *
bond_ang_nuclei *
tors_ang_nuclei *
groups_nuclei *
******* Pulse Sequence ******************************
CHN 1
timing(usec) 0.1 71.428 0.1 71.428 0.05 (redorF1_reconv.pp)3 (7.143)1024D2
power(kHz) 5000 0 5000 0 5000 * 0
phase(deg) 0 0 0 0 0 * 0
freq_offs(kHz) 0 0 0 0 0 * 0
CHN 2
timing(usec) 35.714 0.1 71.428 0.1 35.714 0.05 (redorF3_reconv.pp) (7.143)
power(kHz) 0 5000 0 5000 0 5000 * 0
phase(deg) 0 0 0 0 0 0 * 0
freq_offs(kHz) 0 0 0 0 0 0 * 0
******* Options **************************************
rho0 I2x
observables -I1p
EulerAngles asg5151o
n_gamma 14
line_broaden(Hz) * *
zerofill *
FFT_dimensions *
options -re
******************************************************
output:
0.000000 0.01754955 0.01754955 0.01754955
0.007142857 0.01838499 0.01838499 0.01838499
0.01428571 0.02057130 0.02057130 0.02057130
0.02142857 0.02327202 0.02327202 0.02327202
and so on...
Mikhail Veshtort
This is an error that has to do with using analytic interpolation and
integration of coherences algorithm in a 2D experiment. I will look
into it this in more detail later. For now, you can use the -ws option
to disable this algorithm. Or, perhaps, even better choice would be to
set up your reconversion sequence as D0 and supplement this with a
parameter scan on gsize_2:
scan_par gsize_2/0:2/
Also, unless you add any other anisotropic interactions to you spin
system, you need powder averaging only over two angles (beta and
gamma).
Best,
Mikhail