Journal
JOURNAL OF MATHEMATICAL CHEMISTRY
Volume 42, Issue 4, Pages 1003-1013Publisher
SPRINGER
DOI: 10.1007/s10910-006-9155-0
Keywords
data mining; statistical theory of spectra; molecular similarity; genetic algorithms
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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.
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