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

doi:10.1007/s10910-007-9284-0

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 journal › Article › peer-review

14 Scopus citations

Abstract

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 language	English (US)
Pages (from-to)	1560-1572
Number of pages	13
Journal	Journal of Mathematical Chemistry
Volume	43
Issue number	4
DOIs	https://doi.org/10.1007/s10910-007-9284-0
State	Published - May 2008
Externally published	Yes

Bibliographical note

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

Keywords

DFT methods
Genetic algorithm
Method of moments
Molecular similarity
Statistical spectroscopy

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10.1007/s10910-007-9284-0

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abstract = "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.",

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

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AU - Bielińska-Wa̧ż, Dorota

AU - Nowak, Wiesław

AU - Pepłowski, Łukasz

AU - Wa̧ż, Piotr

AU - Basak, Subhash C.

AU - Natarajan, Ramanathan

N1 - Funding Information: Supported by Ministry of Education and Science, Grant No. 2P04A 07229.

PY - 2008/5

Y1 - 2008/5

N2 - 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.

AB - 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.

KW - DFT methods

KW - Genetic algorithm

KW - Method of moments

KW - Molecular similarity

KW - Statistical spectroscopy

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JF - Journal of Mathematical Chemistry

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ER -

Statistical spectroscopy as a tool for the study of molecular similarity

Abstract

Bibliographical note

Keywords

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