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
: 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