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

SIMPSON REDOR pulse sequence

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
}
REDOR curve

References

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

(2) redorIz

SIMPSON REDOR pulse sequence

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
}
REDOR curve

(3) redorAlP

SIMPSON REDOR pulse sequence
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
}
AlP REDOR curve
 

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