Statistical spectroscopy as a tool for the study of molecular similarity

Dorota Bielińska-Wa̧ż, Wiesław Nowak, Łukasz Pepłowski, Piotr Wa̧ż, Subhash C. Basak, Ramanathan Natarajan

Research output: Contribution to journalArticlepeer-review

14 Scopus citations


This paper aims at an application of the statistical theory of spectra to the classification of chemical compounds. It has been shown that the moments of the intensity distributions may be used as molecular descriptors. The new descriptors have been tested using spectra of nitriles and amides. The dependence of the accuracy of the classification on the number of moments (up to the twelveth order) is discussed using model spectra.

Original languageEnglish (US)
Pages (from-to)1560-1572
Number of pages13
JournalJournal of Mathematical Chemistry
Issue number4
StatePublished - May 2008
Externally publishedYes

Bibliographical note

Funding Information:
Supported by Ministry of Education and Science, Grant No. 2P04A 07229.


  • DFT methods
  • Genetic algorithm
  • Method of moments
  • Molecular similarity
  • Statistical spectroscopy


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