SIMPSON coding examples

SIMPSON Tutorial #6: Rotational resonance

by Thomas Vosegaard

We will investigate the possibility to transfer magnetization from one 13C nucleus to another using rotational resonance.

  • Try to run the simulation with different spinning frequencies around the rotational resonance condition (Δωiso = ωr).
  • What is the width of the rotational resonance condition?

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spinsys {
  channels 13C
  nuclei 13C 13C
  shift 1  2000 6000 1 0 0 0
  shift 2 -2000 6000 0 0 0 0
  dipole 1 2 -1500 0 0 0
}

par {
  spin_rate       4500
  variable index  1

  method          gcompute
  gamma_angles    20
  sw              spin_rate*gamma_angles
  np              4096
  crystal_file    rep320
  start_operator  Inx
  detect_operator Inp
  verbose         1101
}

proc pulseq {} {
  maxdt 5.0
  delay 1e6
}

proc main {} {
  global par
    set f [fsimpson]
    faddlb $f 50 0
    fft $f
    fsave $f $par(name),$par(index).spe
    funload $f
  
}
Files:6_RR.in
6_RR_off.spe  preview
6_RR_on.spe  preview
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