How to fit Spinning sidebands
Example :
31P spectrum showing spinning sideband manifold / fit with the 'ssb' model
Step 1 : Set up an isotropic line [see an example]
Step 2 : Create a new line and set the model to ss band
-
Select a nucleus (mandatory
for spinning sidebands) by Clicking the
button or calling the [Spec Parameters]
dialog.
-
Click
the [Add] button to add
a new line
-
Change the mode to ss
band and give the band# and reference line#
-
Click
the [Drag]
button to drag this spinning sideband to its right position (this will fix the
spinning rate according to the band# and ref#).
-
Check or modify the lines parameters in the [Fit Pannel] (bottom
of screen)
-
Press
the [Compute] button to
recompute the model spectrum
-
Repeat this procedure for all the
spinning sidebans that you expect.
Line Parameters (Bold parameters are selected for
automatic optimization):
Amplitude : height of the maximum of the line
Position : Position is computed from ref line according to band# and spinning rate
Width : full width at half maximum of the line is given by the reference line
xG/(1-x)L : Gaussian/Lorentzian ratio (1 for Gaussian, 0 for Lorentzian) is given by
the reference line
You can always click use the
Fit Paramters Pannel buttons
Step 2 : Optimizing the fit
-
Check the different lines and their parameters (only
Bold face parameters will be optimized)
-
If necessary click
the [Parameters] button to call the [Model
Parameters full list] dialog and modify the list of variable paramters
-
Click
the [Optimize] button to
optimize the current solution
Step 3 : Reporting and Saving
Fit parameters can be saved in machine readable binary
format [Menu/Decomposition/Save Fit] or [Menu/Decomposition/Save as Fit] and
thus retrieved later exactly in same state.
Parameters can be reported in human readable format by clicking
the [Report] button to report the current line
paramters in a dialog box from which you can Select/Copy and further Paste word
processing or SpreadSheet programs.