Metrics for Raman Spectra Identification

While Raman spectra carry unique molecular signatures, it is often difficult to examine the spectra and decisively determine the molecular identity. The problem is exacerbated for large complex molecules and more so, for a mixture of different materials. The identification problem is addressed through a systematic study of both predicted and measured Raman spectra. The spectra are examined by several different methods, namely, root mean squared error (RMSE), weighted cross-correlation average (WCCA) and Earth Mover's Distance (EMD). The basics of these methods are discussed earlier [1]. This article shows a comprehensive analysis of the spectra through the above three distinct methods.