Experimental nutation NMR line intensity




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Experimental line-intensity panel for the nutation NMR of quadrupole spins

The experimental line intensities in the text-area labeled "Exp. Intensity" are preset in this case to 1/10 of those calculated in the simulation panel. Delete these values and enter yours by importing them from a worksheet such as MS Excel. (Of course, for testing, you can copy the calculated line intensities and paste them into the "Exp. Intensity" text-area.)

Alpha: Parameter used by the Simplex fitting procedure (If the numerical values of the parameters provided by a fit are not satisfactory, choose another value for alpha and start a new fit procedure.)

RF field: Estimated RF field expressed in kHz (This value is determined experimentally with the one-pulse nutation NMR on an aqueous solution where the quadrupole coupling is zero.)

QCC: Estimated quadrupole coupling constant in kHz (for powder)

OmegaQ: Estimated quadrupole coupling in kHz (for single crystal)

Pressing the FIT button changes it to the STOPFIT button and starts the fitting procedure; a new pink (fitting) panel appears.

CAUTION: If the fitting procedure does not start, messages should appear in the lower text-area. This means that:

  • either an empty line must be included at the end of your experimental line intensity list. In other words, the cursor should appear below the experimental line intensity list;
  • or the number of experimental line intensities is not identical to that of pulse lengths. (The number of pulse lengths depends on the values of the MinLength, MaxLength, and Step text-fields in the simulation panel.)

Please, do not hesitate to contact me for any trouble with the applets.


 
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