### SIMPSON 4.1.1 program: REDOR data, S curve

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## Rotational Echo DOble Resonance, SIMPSON 4.1.1 program

### *** Outline ***

1. redorIx uses propagators, start_operator is I1x
2. redorIz does not use propagators, start_operator is I1z
3. redorAlP does not use propagators, start_operator is I1z, detect_operator is I1c

### (1) redorIx

The first simulated signal amplitude in the resulting file provided by this SIMPSON program is S0. The second signal amplitude is that of two-rotor-period REDOR experiment.

spinsys {
channels 13C 15N
nuclei   13C 15N
dipole   1 2 895 10 20 30
shift    1 10p 100p 0.5 50 20 10
}

par {
variable index   1

np               32
spin_rate        10000
proton_frequency 400e6
start_operator   I1x
detect_operator  I1p
method           direct
crystal_file     rep320
gamma_angles     18
sw               spin_rate/2
variable tsw     1e6/sw
verbose          1101
variable rfF1    50000
variable rfF2    50000
variable t180F1  0.5e6/rfF1
variable t180F2  0.5e6/rfF2
variable tr1     0.5e6/spin_rate-0.5*t180F1-0.5*t180F2
variable tr2     0.5e6/spin_rate-t180F2
}

proc pulseq {} {
global par

reset
delay \$par(tr2)
pulse \$par(t180F2) 0 x \$par(rfF2) x
delay \$par(tr2)
pulse \$par(t180F2) 0 x \$par(rfF2) y
store 1

reset
acq
delay \$par(tr2)
pulse \$par(t180F2) 0 x \$par(rfF2) x
delay \$par(tr1)
pulse \$par(t180F1) \$par(rfF1) x 0 x
delay \$par(tr1)
pulse \$par(t180F2) 0 x \$par(rfF2) x
delay \$par(tr2)
pulse \$par(t180F2) 0 x \$par(rfF2) y
store 2
acq

for {set i 2} {\$i < \$par(np)} {incr i} {
reset
prop 1
prop 2
prop 1
store 2
acq
}
}
proc main {} {
global par

set f [fsimpson]
fsave \$f \$par(name),\$par(index).fid
}

#### References

M. Bak, J. T. Rasmussen, and N. C. Nielsen, SIMPSON: a general simulation program for solid-state NMR.

### (2) redorIz

The first simulated signal amplitude in the resulting file provided by this SIMPSON program is that of two-rotor-period REDOR experiment.

spinsys {
channels 13C 15N
nuclei   13C 15N
dipole   1 2 895 10 20 30
shift    1 10p 100p 0.5 50 20 10
}

par {
variable index   1

np               32
spin_rate        10000
proton_frequency 400e6
start_operator   I1z
detect_operator  I1p
method           direct
crystal_file     rep320
gamma_angles     18
sw               spin_rate/2
variable tsw     1e6/sw
verbose          1101
variable rfF1    50000
variable rfF2    50000
variable t180F1  0.5e6/rfF1
variable t90F1   0.25e6/rfF1
variable t180F2  0.5e6/rfF2
variable tr      1e6/spin_rate
variable de      0
variable d25     tr/4
variable d26     tr/4-t180F2/2
variable d27     tr/4-t180F1/2
variable d28     tr/4-de
}

proc pulseq {} {
global par

for {set i 0} {\$i < \$par(np)} {incr i} {
reset
pulse \$par(t90F1) \$par(rfF1) y 0 0
delay \$par(d25)

for {set j 0} {\$j < 2*\$i+1} {incr j} {
delay \$par(d26)
pulse \$par(t180F2) 0 0 \$par(rfF2) [expr 90*(\$j % 2)]
delay \$par(d26)
}

delay \$par(d27)
pulse \$par(t180F1) \$par(rfF1) x 0 0
delay \$par(d27)

for {set j 0} {\$j < 2*\$i+1} {incr j} {
delay \$par(d26)
pulse \$par(t180F2) 0 0 \$par(rfF2) [expr 90*(\$j % 2)]
delay \$par(d26)
}
delay \$par(d26)
pulse \$par(t180F2) 0 0 \$par(rfF2) y
acq
}
}

proc main {} {
global par

set f [fsimpson]
fsave \$f \$par(name),\$par(index).fid
}

### (3) redorAlP

spinsys {
channels 27Al 31P
nuclei   27Al 31P
dipole   1 2 -439 10 20 30
quadrupole 1 2 3e6 1 0 0 0
}

par {
variable index   1

np               32
spin_rate        10000
proton_frequency 500e6
start_operator   I1z
detect_operator  I1c
method           direct
crystal_file     rep66
gamma_angles     5
sw               spin_rate/2
variable tsw     1e6/sw
verbose          1101
variable rfF1    50000
variable rfF2    50000
variable t180F1  4.7
variable t90F1   2.2
variable t180F2  0.5e6/rfF2
variable tr      1e6/spin_rate
variable de      0
variable d25     tr/4
variable d26     tr/4-t180F2/2
variable d27     tr/4-t180F1/2
variable d28     tr/4-de
}

proc pulseq {} {
global par

for {set i 0} {\$i < \$par(np)} {incr i} {
reset
pulse \$par(t90F1) \$par(rfF1) y 0 0
delay \$par(d25)

for {set j 0} {\$j < 2*\$i+1} {incr j} {
delay \$par(d26)
pulse \$par(t180F2) 0 0 \$par(rfF2) [expr 90*(\$j % 2)]
delay \$par(d26)
}

delay \$par(d27)
pulse \$par(t180F1) \$par(rfF1) x 0 0
delay \$par(d27)

for {set j 0} {\$j < 2*\$i+1} {incr j} {
delay \$par(d26)
pulse \$par(t180F2) 0 0 \$par(rfF2) [expr 90*(\$j % 2)]
delay \$par(d26)
}
delay \$par(d28)
acq
}
}

proc main {} {
global par

set f [fsimpson]
fsave \$f \$par(name),\$par(index).fid
}

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