After the computation of the spectrum (Reflectance, Transmittance, ATR, Absorbance, ...) you can apply a formula to finally manipulate the simulated data before they are displayed and compared to the experimental values. The formula is entered in the Manipulation edit box.

If you want, for example, to calculate the square root of the reflectance as the final quantity of the simulation you have to set the spectrum type to reflectance and the formula to Y(X,Y)=SQRT(Y).

The symbol  'X' in the formula represents the spectral quantity displayed on the x-axis, i.e. the wavenumber, wavelength or energy, for example.

In your user-defined formula you can also refer (with the keyword 'REFERENCE') to the reference spectrum. This can be used to normalize the simulated spectrum. See the section on normalization for details.