Essential oil profile of Origanum vulgare subsp. vulgare native population from Rtanj via chemometrics tools
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The aim of this study was to predict the retention indices of chemical compounds found in the
aerial parts of Origanum vulgare subsp. vulgare essential oil, obtained by hydrodistillation and
analyzed by GC-MS. A total number of 28 compounds were detected in the essential oil. The
compounds with the highest relative concentrations were germacrene D (21.5%), 1,8-cineole
(14.2%), sabinene (14.0%) and trans-caryophyllene (13.4%). The retention time was predicted by
using the quantitative structure–retention relationship, using seven molecular descriptors chosen
by factor analysis and genetic algorithm. The chosen descriptors were mutually uncorrelated, and
they were used to develop an artificial neural network model. A total number of 28 experimentally
obtained retention indices (log RI) were used to set up a predictive quantitative structure-retention
relationship model. The coefficient of determination for the training cycle was 0.998, indicating
that this model could be used f...or predicting retention indices for O. vulgare subsp. vulgare
essential oil compounds.
Кључне речи:
oregano / essential oil / hydrodistillation / GC-MS / QSSR / ANNИзвор:
Chemia Naissensis, 2020, 3, 2, 100-112Издавач:
- Niš, Serbia : Department of Chemistry, Faculty of Sciences and Mathematics, University of Niš
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200032 (Научни институт за ратарство и повртарство, Нови Сад) (RS-MESTD-inst-2020-200032)
Институција/група
IHTMTY - JOUR AU - Aćimović, Milica AU - Pezo, Lato AU - Ivanović, Stefan AU - Simić, Katarina AU - Ljujić, Jovana PY - 2020 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/7234 AB - The aim of this study was to predict the retention indices of chemical compounds found in the aerial parts of Origanum vulgare subsp. vulgare essential oil, obtained by hydrodistillation and analyzed by GC-MS. A total number of 28 compounds were detected in the essential oil. The compounds with the highest relative concentrations were germacrene D (21.5%), 1,8-cineole (14.2%), sabinene (14.0%) and trans-caryophyllene (13.4%). The retention time was predicted by using the quantitative structure–retention relationship, using seven molecular descriptors chosen by factor analysis and genetic algorithm. The chosen descriptors were mutually uncorrelated, and they were used to develop an artificial neural network model. A total number of 28 experimentally obtained retention indices (log RI) were used to set up a predictive quantitative structure-retention relationship model. The coefficient of determination for the training cycle was 0.998, indicating that this model could be used for predicting retention indices for O. vulgare subsp. vulgare essential oil compounds. PB - Niš, Serbia : Department of Chemistry, Faculty of Sciences and Mathematics, University of Niš T2 - Chemia Naissensis T1 - Essential oil profile of Origanum vulgare subsp. vulgare native population from Rtanj via chemometrics tools VL - 3 IS - 2 SP - 100 EP - 112 DO - 10.46793/ChemN3.2.100A ER -
@article{ author = "Aćimović, Milica and Pezo, Lato and Ivanović, Stefan and Simić, Katarina and Ljujić, Jovana", year = "2020", abstract = "The aim of this study was to predict the retention indices of chemical compounds found in the aerial parts of Origanum vulgare subsp. vulgare essential oil, obtained by hydrodistillation and analyzed by GC-MS. A total number of 28 compounds were detected in the essential oil. The compounds with the highest relative concentrations were germacrene D (21.5%), 1,8-cineole (14.2%), sabinene (14.0%) and trans-caryophyllene (13.4%). The retention time was predicted by using the quantitative structure–retention relationship, using seven molecular descriptors chosen by factor analysis and genetic algorithm. The chosen descriptors were mutually uncorrelated, and they were used to develop an artificial neural network model. A total number of 28 experimentally obtained retention indices (log RI) were used to set up a predictive quantitative structure-retention relationship model. The coefficient of determination for the training cycle was 0.998, indicating that this model could be used for predicting retention indices for O. vulgare subsp. vulgare essential oil compounds.", publisher = "Niš, Serbia : Department of Chemistry, Faculty of Sciences and Mathematics, University of Niš", journal = "Chemia Naissensis", title = "Essential oil profile of Origanum vulgare subsp. vulgare native population from Rtanj via chemometrics tools", volume = "3", number = "2", pages = "100-112", doi = "10.46793/ChemN3.2.100A" }
Aćimović, M., Pezo, L., Ivanović, S., Simić, K.,& Ljujić, J.. (2020). Essential oil profile of Origanum vulgare subsp. vulgare native population from Rtanj via chemometrics tools. in Chemia Naissensis Niš, Serbia : Department of Chemistry, Faculty of Sciences and Mathematics, University of Niš., 3(2), 100-112. https://doi.org/10.46793/ChemN3.2.100A
Aćimović M, Pezo L, Ivanović S, Simić K, Ljujić J. Essential oil profile of Origanum vulgare subsp. vulgare native population from Rtanj via chemometrics tools. in Chemia Naissensis. 2020;3(2):100-112. doi:10.46793/ChemN3.2.100A .
Aćimović, Milica, Pezo, Lato, Ivanović, Stefan, Simić, Katarina, Ljujić, Jovana, "Essential oil profile of Origanum vulgare subsp. vulgare native population from Rtanj via chemometrics tools" in Chemia Naissensis, 3, no. 2 (2020):100-112, https://doi.org/10.46793/ChemN3.2.100A . .