QSRR model for predicting retention indices of geraniol chemotype of Thymus serpyllum essential oil
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2020
Authors
Aćimović, Milica
Pezo, Lato

Stanković, Jovana

Cvetković, Mirjana

Rat, Milica

Čabarkapa, Ivana

Tešević, Vele

Article (Published version)

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A total of 26 experimentally obtained retention indices on a logarithmic scale (log RI) from
Thymus serpyllum essential oil were used to build a robust predictive model. The selected descriptors were
used as inputs of an artificial neural network model to build a predictive quantitative structure-retention time
relationship model. The coefficient of determination for the training cycle was 0.977, indicating that this model
could be used for the prediction of retention indices for T. serpyllum essential oil compounds. These 26
compounds comprise about 99.8 % of the total oil, but among them only 6 compounds had the average relative
concentration over 1 percent: geraniol (63.4 %), nerol (or cis-geraniol) (18.9 %), geranyl acetate (4.7 %), transcaryophyllene (4.6 %), β-bisabolene (2.0 %) and geranial (1.2 %). According to these results, it can be concluded
that T. serpyllum from village Sesalac (Serbia) belongs to geraniol chemotype, in total 82.3 % in both, trans and
cis forms (6...3.4 % and 18.9 %, respectively).
Keywords:
coefficient of determination / geraniol / nerol / retention indicesSource:
Essential Oil Bearing Plants, 2020, 23, 3, 464-473Publisher:
- Taylor & Francis
Funding / projects:
DOI: 10.1080/0972060X.2020.1790428
ISSN: 0972-060X
WoS: 000550964500001
Scopus: 2-s2.0-85088468915
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IHTMTY - JOUR AU - Aćimović, Milica AU - Pezo, Lato AU - Stanković, Jovana AU - Cvetković, Mirjana AU - Rat, Milica AU - Čabarkapa, Ivana AU - Tešević, Vele PY - 2020 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/3951 AB - A total of 26 experimentally obtained retention indices on a logarithmic scale (log RI) from Thymus serpyllum essential oil were used to build a robust predictive model. The selected descriptors were used as inputs of an artificial neural network model to build a predictive quantitative structure-retention time relationship model. The coefficient of determination for the training cycle was 0.977, indicating that this model could be used for the prediction of retention indices for T. serpyllum essential oil compounds. These 26 compounds comprise about 99.8 % of the total oil, but among them only 6 compounds had the average relative concentration over 1 percent: geraniol (63.4 %), nerol (or cis-geraniol) (18.9 %), geranyl acetate (4.7 %), transcaryophyllene (4.6 %), β-bisabolene (2.0 %) and geranial (1.2 %). According to these results, it can be concluded that T. serpyllum from village Sesalac (Serbia) belongs to geraniol chemotype, in total 82.3 % in both, trans and cis forms (63.4 % and 18.9 %, respectively). PB - Taylor & Francis T2 - Essential Oil Bearing Plants T1 - QSRR model for predicting retention indices of geraniol chemotype of Thymus serpyllum essential oil VL - 23 IS - 3 SP - 464 EP - 473 DO - 10.1080/0972060X.2020.1790428 ER -
@article{ author = "Aćimović, Milica and Pezo, Lato and Stanković, Jovana and Cvetković, Mirjana and Rat, Milica and Čabarkapa, Ivana and Tešević, Vele", year = "2020", abstract = "A total of 26 experimentally obtained retention indices on a logarithmic scale (log RI) from Thymus serpyllum essential oil were used to build a robust predictive model. The selected descriptors were used as inputs of an artificial neural network model to build a predictive quantitative structure-retention time relationship model. The coefficient of determination for the training cycle was 0.977, indicating that this model could be used for the prediction of retention indices for T. serpyllum essential oil compounds. These 26 compounds comprise about 99.8 % of the total oil, but among them only 6 compounds had the average relative concentration over 1 percent: geraniol (63.4 %), nerol (or cis-geraniol) (18.9 %), geranyl acetate (4.7 %), transcaryophyllene (4.6 %), β-bisabolene (2.0 %) and geranial (1.2 %). According to these results, it can be concluded that T. serpyllum from village Sesalac (Serbia) belongs to geraniol chemotype, in total 82.3 % in both, trans and cis forms (63.4 % and 18.9 %, respectively).", publisher = "Taylor & Francis", journal = "Essential Oil Bearing Plants", title = "QSRR model for predicting retention indices of geraniol chemotype of Thymus serpyllum essential oil", volume = "23", number = "3", pages = "464-473", doi = "10.1080/0972060X.2020.1790428" }
Aćimović, M., Pezo, L., Stanković, J., Cvetković, M., Rat, M., Čabarkapa, I.,& Tešević, V.. (2020). QSRR model for predicting retention indices of geraniol chemotype of Thymus serpyllum essential oil. in Essential Oil Bearing Plants Taylor & Francis., 23(3), 464-473. https://doi.org/10.1080/0972060X.2020.1790428
Aćimović M, Pezo L, Stanković J, Cvetković M, Rat M, Čabarkapa I, Tešević V. QSRR model for predicting retention indices of geraniol chemotype of Thymus serpyllum essential oil. in Essential Oil Bearing Plants. 2020;23(3):464-473. doi:10.1080/0972060X.2020.1790428 .
Aćimović, Milica, Pezo, Lato, Stanković, Jovana, Cvetković, Mirjana, Rat, Milica, Čabarkapa, Ivana, Tešević, Vele, "QSRR model for predicting retention indices of geraniol chemotype of Thymus serpyllum essential oil" in Essential Oil Bearing Plants, 23, no. 3 (2020):464-473, https://doi.org/10.1080/0972060X.2020.1790428 . .