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QSRR model for predicting retention indices of geraniol chemotype of Thymus serpyllum essential oil

Authorized Users Only
2020
Authors
Aćimović, Milica
Pezo, Lato
Stanković, Jovana
Cvetković, Mirjana
Rat, Milica
Čabarkapa, Ivana
Tešević, Vele
Article (Published version)
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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 (6...3.4 % and 18.9 %, respectively).

Keywords:
coefficient of determination / geraniol / nerol / retention indices
Source:
Essential Oil Bearing Plants, 2020, 23, 3, 464-473
Publisher:
  • Taylor & Francis
Funding / projects:
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200032 (Institute of Field and Vegetable Crops, Novi Sad) (RS-200032)

DOI: 10.1080/0972060X.2020.1790428

ISSN: 0972-060X

WoS: 000550964500001

Scopus: 2-s2.0-85088468915
[ Google Scholar ]
7
3
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/3951
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - 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 . .

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