| By developing a basic understanding of the theory of line shapes, spectroscopists can derive precise and useful information from curve fitting. Functionally, this fitting can be done with the Peak Resolve feature available in OMNIC spectroscopy software. The choice of line shape parameters affects the extraction of scientifically useful information from spectra.
Curve fitting involves three steps: choice of initial profiles (line shapes and baseline handling), choice of initial parameters (width, height, location), and minimization. The Peak Resolve routine allows the user to select a peak profile for each peak, or to use the same profile for all peaks. The discussion in the downloadable PDF outlines when certain profiles are better than others - Gaussian for solids, Lorentzian for gases, and mixed (G-L or Voight) for liquids (and log-normal for fluorescence).
The goal of spectral curve fitting is to mathematically fit individual peaks to a spectrum that, when added together, match the original data - discussed in depth in AN50733.
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