Statistical theory of spectra: statistical moments as descriptors in the theory of molecular similarity

Abstract

Statistical moments of the intensity distributions are used as molecular descriptors. They are used as a basis for defining similarity distances between two model spectra. Parameters which carry the information derived from the comparison of shapes of the spectra and are related to the number of properties taken into account, are defined. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 200629.85.+c Computer data analysis, 07.05.Kf Data analysis: algorithms and implementation; data management, 33.20.-t Molecular spectra, 33.70.-w Intensities and shapes of molecular spectral lines and bands,