Abstract
A method is suggested for estimating the agreement between the IR spectrum and the hypothetical structure of an organic compound. The technique is based on coverage of the molecular graph by the structural fragments revealed for the compounds selected from the database using the maximal similarity criterion between the spectra of the compounds and the query spectrum. The efficiency of this approach is demonstrated by reference to some examples and by analyzing two data samples with correct and wrong structure assignments to spectra.
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Derendyaev, B.G., Mashkov, V.E., Piottukh-Peletskii, V.N. et al. Computer-Assisted Verification of Agreement Between IR Spectrum and Hypothetical Chemical Structure. Journal of Structural Chemistry 42, 261–270 (2001). https://doi.org/10.1023/A:1010511201206
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DOI: https://doi.org/10.1023/A:1010511201206