engleski

Spectroscopic and chemometric investigation of odorants

Spectroscopic measurements of 82 selected odorants were performed using attenuated total reflectance (ATR) spectroscopy. The set included 6 different types of main odor notes of perfumery. [1] Principal component analysis (PCA) was carried out on a set of obtained spectra, as well as on their 1st and 2nd derivatives. The quality of PCA models was assessed using cross-validation methods and the optimal number of principal components for the representation in the reduced space was determined. [2] In the case of ATR spectra, the first principal component accounted for more than 50 % of the total variance among the samples and the optimal number of components was 5. The results were additionally improved using spectral derivatives. Classification of these odorants was established and underlying spectral differences among the spectra were determined by investigating the principal component loadings. [3] These differences are caused by the variations in chemical composition. It was found that ATR analysis in combination with PCA, can distinguish between various odor samples. Odorants subjected to the chemometric analyses can be divided into several major groups (clusters). Investigation of the principal component loadings determined the major differences among the ATR spectra regarding structural patterns present in the chemical structures. These differences are associated with the total number of aromatic and/or aliphatic functional groups and their structure, reflecting variations in composition of different odor notes. References [1] P. Kraft, J. A. Bajgrowicz, C. Denis, G. Fráter, Angew. Chem. Int. Ed. 39 (2000) 2980–3010. [2] O. Jović, T. Smolić, I. Primožič, T. Hrenar, Anal. Chem. 88 (2018) 4516–4524. [3] A. Bosak, A. Ramić, T. Šmidlehner, T. Hrenar, I. Primožič, Z. Kovarik, PLoS ONE 13 2018: e0205193. https://doi.org/10.1371/journal.pone.0205193

Odorants ; ATR spectroscopy ; Principal component analysis

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