Naslov
Classification models for fragrant compounds based on nmr spectroscopy

Autori
Ramić, Alma ; Poljak, Marina ; Borovec, Jakov ; Primožič, Ines ; Hrenar, Tomica

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
7th Adriatic NMR Conference : Book of Abstracts / Bregović, Nikola ; Namjesnik, Danijel ; Novak, Predrag ; Parlov Vuković, Jelena - Croatian Chemical Society Zagreb, 2023, 48-48 / Bregović, Nikola ; Namjesnik, Danijel ; Novak, Predrag ; Parlov Vuković, Jelena - Zagreb : Hrvatsko kemijsko društvo, 2023, 48-48

Skup
7th Adriatic NMR Conference

Mjesto i datum
Mali Ston, Hrvatska, 01.06.2023. - 04.06.2023

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
NMR spectroscopy ; fragrant compounds ; principal component analysis

Sažetak
Spectroscopic measurements of 82 selected odorants were performed using 1H NMR spectroscopy. This set includes 6 main types of perfumery odor notes[1] and the NMR spectral data will subsequently be used to build an accurate classification model. 2nd- order tensor decomposition tool principal component analysis (PCA) was applied to a set of obtained NMR spectra, as well as on their first and second derivatives. The quality of PCA models was evaluated by determining the optimal number of principal components for the representation in the reduced space.[2] In each case, the first principal component accounted for most of the total variance among the samples. The results were additionally improved using spectral derivatives. Classification of these odorants was established and underlying hidden spectral differences among compounds were determined by investigating the principal component loadings.[3] These differences are directly caused by changes in the chemical composition. It was found that NMR spectroscopy coupled with PCA can distinguish between various fragrant compounds. 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 NMR 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 the composition of different odor notes.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA