Model parameters in dmfit program
For all models using Gaussian/Lorentzian lines, the G/L value
range from [0 to 1] corresponding to a weighted sum (G/L)*Gauss+(1-G/L)Lorentz
of same widths.
EM parameter is the broadening factor for all models computing a powder lineshape
(CSA Stat, QUAD stat etc...)
the EM factor is a broadening in a.u. units
+ the value in Hz is reported in the "Lb Hz" box below
+ EM>0 positive values yield Lorentzian broadening
+ EM<0 negative values yield gaussian
broadening
Unless otherwize stated :
+ Amplitude : hight of the isotropic band
+ Pos (Hz/ppm/pt) : isotropic position
+ dCS (Hz/ppm/pt) : anisotropy of Chemical Shift Anisotropy tensor.
+ etaCS [0,1] : asymmetry parameter of the Chemical Shift Anisotropy
tensor.
+ nuQ (kHz) or CQ (kHz) : the quadrupolar frequency or quadrupolar
coupling.
+ etaQ [0,1] : the assymetry parameter of the Quadrupolar interaction
tensor
+ Intensity : the integrated intensity is proportional to
Amplitude*Width for all Gauss/Lorentz based models, it has to be
numerically computed for all shape based models.
!!! Quadrupolar based models are only accesible when a
Quadrupolar nucleus is selected. !!!
!!! When dealing with Quadrupolar nuclei with CSA and QUAD, you can cycle
through the different interactions...
| Model |
Description |
Remark / Output |
|
Gaus/Lor
|
Gaussian and/or Lorentzian lines |
gl*Gauss + (1-gl)*Lorentz with same width |
|
ssb
|
Spinning Sidebands |
ssb of ref
ssb : the # of the spinning sideband
ref : the reference line
inherits Pos, Width and G/L from the reference line through the ssb/ref
values |
|
CSA stat
|
Static CSA powder pattern |
Powder lineshape |
|
CSA MAS
|
CSA Spinning or not computed at the exact values |
Spinning sideband intensities are computed up to 128 spinning sidebands |
|
Q-1 stat all
|
Quadrupolar Static computed at first order on all transitions |
Powder lineshape |
|
Quad 1st
|
Quadrupolar MAS 1st order only MAS - finite spinning rate |
Spinning sidebands to 1st order, can combine QUAD & CSA - up
to 128 spinning sidebands |
|
Q stat 1/2
|
Quadrupolar Static <1/2> Central Transition only |
Powder lineshape |
|
Q MAS 1/2
|
Quadrupolar MAS <1/2> Central Transition only - Infinite spinning
rate assumed |
Powder lineshape |
|
Jmultiplet
|
Compute J-multiplets - up to 4 coupling (first only can be a
quadrupole) |
Ji/n Ji : scalar coupling and number of coupled spins.
The spin selection box only affects value 1 |
| int2Quad
|
Computes static or MAS including 2nd order Quadrupolar, CSA and relative angles
(CSA->QUAD) |
Powder lineshape |
| QUASAR |
Computation is submitted to Quasar (J.P.Amoureux) |
external module |
| Simpson |
Computation is submitted to Simpson (Aarhus)
|
This is under development and not efficient yet...
Simpson have to be installed and accessible in the path this is under
construction |