iMELO and SPC-5 DQ filters
iMELO main input file
****** The System ******* spectrometer(MHz) 400 spinning_freq(kHz) 10.0 channels C13 nuclei C13 C13 atomic_coords 4 cs_isotropic * csa_parameters 1 70 0.8 0 60 0 ppm csa_parameters 2 70 0.8 30 90 0 ppm j_coupling * quadrupole * dip_switchboard * csa_switchboard * exchange_nuclei * bond_len_nuclei * bond_ang_nuclei * tors_ang_nuclei * groups_nuclei * *** i-MELO = R1 R2 R1 R2 R3 R4 R3 R4 R2 R1 R2 R1 R4 R3 R4 R3 CHN 1 timing(usec) (imelo.pp)11 (imelo.pp)11 0.5 power(kHz) * * 500 phase(deg) * * 90 freq_offs(kHz) * * 0 phase_cycling * 1234 * 3131(RCV) ******* Variables ********************************** ** Create imelo.pp R[1:4] = load( "R" & str([1:4]) ) imelo = R1; R2; R1; R2; R3; R4; R3; R4; R2; R1; R2; R1; R4; R3; R4; R3 save(imelo,"imelo.pp") spinning_freq=9 psf_1_[1 2]=0.09*spinning_freq tsf_[1 2]=1/psf_1_1 ******* Options ************************************* rho0 F1z observables I1p EulerAngles rep168 n_gamma 9 line_broaden(Hz) * zerofill * FFT_dimensions * options -re -dw1 -py
Alternative version of iMELO (using explicit coherence selction)
****** The System ******* spectrometer(MHz) 400 spinning_freq(kHz) 10.0 channels C13 nuclei C13 C13 atomic_coords 4 cs_isotropic * csa_parameters 1 70 0.8 0 60 0 ppm csa_parameters 2 70 0.8 30 90 0 ppm j_coupling * quadrupole * dip_switchboard * csa_switchboard * exchange_nuclei * bond_len_nuclei * bond_ang_nuclei * tors_ang_nuclei * groups_nuclei * *** i-MELO = R1 R2 R1 R2 R3 R4 R3 R4 R2 R1 R2 R1 R4 R3 R4 R3 CHN 1 timing(usec) (imelo.pp)11 0 (imelo.pp)11 0.5 power(kHz) * 0 * 500 phase(deg) * 0 * -90 freq_offs(kHz) * 0 * 0 ******* Variables ********************************** spinning_freq=9 psf_1_[1 3]=0.09*spinning_freq tsf_[1 3]=1/psf_1_1 select_2=["2 -2"] ******* Options ************************************* rho0 F1z observables I1p EulerAngles rep168 n_gamma 9 line_broaden(Hz) * zerofill * FFT_dimensions * options -re -dw1 -py -refimelo
SPC-5 input file
****** The System *******
spectrometer(MHz) 400
spinning_freq(kHz) 10.0
channels C13
nuclei C13 C13
atomic_coords 4
cs_isotropic *
csa_parameters 1 70 0.8 0 60 0 ppm
csa_parameters 2 70 0.8 30 90 0 ppm
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) (spc5.pp)41 (spc5.pp)41 0.5
power(kHz) * * 500
phase(deg) * * 90
freq_offs(kHz) * * 0
phase_cycling * 1234 * 3131(RCV)
******* Variables **********************************
spinning_freq=9
psf_1_[1 2]=0.1*spinning_freq
tsf_[1 2]=1/psf_1_1
** Turn on/off the CSA
scan_par csa/0 1/
csa_swb_[1 2]_1 = csa
csa_swb_[1 2]_2 = csa
** Set up the Figure
legend_labels = "'SPC-5 no CSA', 'SPC-5 70 ppm CSA'"
y_label = "DQ filtering efficiency"
fig_title = "SPC-5"
fig_options = f"--text 0.6,0.4,'$^1$H 400 MHz $\omega_R/2\pi=9$ kHz[nl]$^{13}$C$-^{13}$C pair $r=4$ Å' --esize 8"
******* Options *************************************
rho0 F1z
observables I1p
EulerAngles rep168
n_gamma 20
line_broaden(Hz) *
zerofill *
FFT_dimensions *
options -re -dw1 -py
spc5.pp
5 50 0 0 20 50 180 0 15 50 0 0 5 50 72 0 20 50 -108 0 15 50 72 0 5 50 144 0 20 50 -36 0 15 50 144 0 5 50 216 0 20 50 36 0 15 50 216 0 5 50 288 0 20 50 108 0 15 50 288 0 5 50 180 0 20 50 0 0 15 50 180 0 5 50 -108 0 20 50 72 0 15 50 -108 0 5 50 -36 0 20 50 144 0 15 50 -36 0 5 50 36 0 20 50 216 0 15 50 36 0 5 50 108 0 20 50 288 0 15 50 108 0