Abstract
This paper aims at demonstrating the applicability of statistical spectroscopy and genetic algorithms to the similarity studies. Statistical moments of the intensity distributions are used as a basis for defining similarity distances between pairs of model spectra. Model spectrum is taken as a sum of two Gaussian distributions characterized by different parameters. As a result, dissimilarity maps are presented.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 1003-1013 |
| Number of pages | 11 |
| Journal | Journal of Mathematical Chemistry |
| Volume | 42 |
| Issue number | 4 |
| DOIs | |
| State | Published - Nov 2007 |
| Externally published | Yes |
Bibliographical note
Funding Information:This work has been supported by Ministry of Education and Science, grant no 2 PO3B 033 25.
Keywords
- Data mining
- Genetic algorithms
- Molecular similarity
- Statistical theory of spectra
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