Rotational Echo DOble Resonance, SIMPSON 4.1.1 program

(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
}