Step 1 : Follow explanation for fitting a
quadrupolar line shape... to position a second order broadened line-shape at
the location of the distributed line.
Step 2 : Change Model
to CzSimple, put d to 5, em to -200 (typical) and recompute the model spectrum.
Computation remains rapid until you put the FWHM CS value to non 0.
em value to suppress spikes or wiggles
physically relevant parameters
amplitude, Position, FWHM CS, nuQ
Step 3 : Reporting integrated intensities
The "CZSimple" Model :
The "CzSimple" model implements a rapid version of the Czjzek
distribution of quadrupolar interaction for the distribution of the isotropic
chemical shift (Gaussian Isotropic Model for d=5) with an uncoupled distribution
of isotropic chemical shift. See our paper in
Geochimica Acta or the
following references for use of this model.
The CzSimple model takes the following parameters :
: vertical scaling factor
: Istotropic average value
CS : Full Width at Half Maximum of the isotropic chemical shift gaussian
: line broadening used to smooth the discontinuities issued from the sampling of
nuQ/etaQ and diso, use she smallest possible value and do not allow
optimisation. Take negative values for gaussian apodisation. This is just a
: Peak value of the quadrupolar coupling of the Czjzek/GIM distribution
(proportional to sigma values reported latest versions >2008)
: critical exponent of the Czjzek distribution, take d=5 for GIM, other values
do not have physical sense even if they give better rendering.