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Abstrakty
The paper deals with the development of a new method for the generation of binary fingerprints based on the Savitzky-Golay (SG) algorithm and first-order derivatives of FTIR spectra, which are then used to create prediction models for selected the physicochemical properties of chemical compounds. Models based on the FEDS (Functionally- Enhanced Derivative Spectroscopy) transformation and raw spectra were used as a reference to determine whether the use of the SG filter and first-order derivatives was worth to further develop. The FTIR spectra of 103 compounds with theoretically determined values of logP, logD and logS were studied. The Tanimoto coefficient and correlation coefficient were used to compare the fingerprints obtained, while the root mean square error (RMSE) was used to assess the quality of the prediction models. Based on the results, it was found that the use of the SG filter and derivatives had a positive effect on the quality of the prediction models for logP and logS, and a negative effect on the quality of the models for logD, compared to the models based on original spectra and FEDS transformation.
Czasopismo
Rocznik
Tom
Strony
9--29
Opis fizyczny
Bbliogr. 20 poz., wykr.
Twórcy
autor
- University of Applied Sciences in Tarnow, Faculty of Mathematics and Natural Sciences, Department of Chemistry, Mickiewicza 8, 33-100 Tarnów, Poland
autor
- Maj Institute of Pharmacology, Polish Academy of Sciences, Smętna 12, 31-343 Krakow, Poland
Bibliografia
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- [8] Savitzky A, Golay MJE. Smoothing and differentiation of data by simplified least squares procedures. Analytical Chemistry. 1964;36(8):1639–1643. https://doi.org/10.1021/ ac60214a048.
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- [11] Cygański A. Metody spektroskopowe w chemii analitycznej. Warszawa: Wydawnictwo WNT; 2017.
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- [14] Rieppo L, Saarakkala S, Närhi T, Helminen HJ, Jurvelin JS, Rieppo J. Application of second derivative spectroscopy for increasing molecular specificity of fourier transform infrared spectroscopic imaging of articular cartilage. Osteoarthritis and Cartilage. 2012;20(5):451–459. https://doi. org/10.1016/J.JOCA.2012.01.010.
- [15] Yukihiro O, Slobodan Š, Jiang JH. How can we unravel complicated near infrared spectra? Recent progress in spectral analysis methods for resolution enhancement and band assignments in the near infrared region. Journal of Near Infrared Spectroscopy. 2001;9(2). https:// doi.org/10.1255/jnirs.2.
- [16] Otálora A, Palencia M. Application of functionally-enhanced derivative spectroscopy (FEDS) to the problem of the overlap of spectral signals in binary mixtures: Triethylamine- acetone. Journal of Science with Technological Applications. 2019;6:96–107. https://doi.org/10.34294/J. JSTA.19.6.44.
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- [18] Kurczab R, Golonka D. A new approach to encoding the chemical structure based on the FTIR spectra of compound. In: Xth Conversatory on Medicinal Chemistry in Lublin; 2021. https://doi.org/10.13140/RG.2.2.18264.01284.
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Typ dokumentu
Bibliografia
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