Abstract
It is shown on numerous examples that IR spectra of organic compounds may be modeled by using the spectra of the structural analogs selected from the database. This paper presents a technique for model construction and the results of modeling along with some examples of model and experimental spectra. The applicability of this approach to modern and traditional methods of spectral analysis is discussed.
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Piottukh-Peletskii, V.N., Chmutina, K.S., Korolevich, M.V. et al. Structural Similarity and IR Spectrum Modeling Using the Spectrum–Fragment Composition Database. Journal of Structural Chemistry 43, 401–411 (2002). https://doi.org/10.1023/A:1020376713698
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DOI: https://doi.org/10.1023/A:1020376713698