QSRR Model for Predicting Retention Indices of Geraniol Chemotype of Thymus serpyllum Essential Oil
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2020
Authors
Aćimović, MilicaPezo, Lato
Stankovic-Jeremić, 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) fromThymus serpyllumessential 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 forT. serpyllumessential 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 (orcis-geraniol) (18.9 %), geranyl acetate (4.7 %),trans-caryophyllene (4.6 %), beta-bisabolene (2.0 %) and geranial (1.2 %). According to these results, it can be concluded thatT. serpyllumfrom village Sesalac (Serbia) belongs to geraniol chemotype, in total 82.3 % in both,transandcisforms (63.4 % and 18.9 %..., respectively).
Keywords:
coefficient of determination / geraniol / nerol / retention indicesSource:
Journal of Essential Oil Bearing Plants, 2020, 23, 3, 464-473Publisher:
- Taylor & Francis Ltd, Abingdon
Funding / projects:
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200032 (Institute of Field and Vegetable Crops, Novi Sad) (RS-MESTD-inst-2020-200032)
DOI: 10.1080/0972060X.2020.1790428
ISSN: 0972-060X
WoS: 000550964500001
Scopus: 2-s2.0-85088468915
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FiVeRTY - JOUR AU - Aćimović, Milica AU - Pezo, Lato AU - Stankovic-Jeremić, Jovana AU - Cvetković, Mirjana AU - Rat, Milica AU - Čabarkapa, Ivana AU - Tešević, Vele PY - 2020 UR - http://fiver.ifvcns.rs/handle/123456789/2069 AB - A total of 26 experimentally obtained retention indices on a logarithmic scale (log RI) fromThymus serpyllumessential 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 forT. serpyllumessential 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 (orcis-geraniol) (18.9 %), geranyl acetate (4.7 %),trans-caryophyllene (4.6 %), beta-bisabolene (2.0 %) and geranial (1.2 %). According to these results, it can be concluded thatT. serpyllumfrom village Sesalac (Serbia) belongs to geraniol chemotype, in total 82.3 % in both,transandcisforms (63.4 % and 18.9 %, respectively). PB - Taylor & Francis Ltd, Abingdon T2 - Journal of Essential Oil Bearing Plants T1 - QSRR Model for Predicting Retention Indices of Geraniol Chemotype of Thymus serpyllum Essential Oil EP - 473 IS - 3 SP - 464 VL - 23 DO - 10.1080/0972060X.2020.1790428 ER -
@article{ author = "Aćimović, Milica and Pezo, Lato and Stankovic-Jeremić, 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) fromThymus serpyllumessential 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 forT. serpyllumessential 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 (orcis-geraniol) (18.9 %), geranyl acetate (4.7 %),trans-caryophyllene (4.6 %), beta-bisabolene (2.0 %) and geranial (1.2 %). According to these results, it can be concluded thatT. serpyllumfrom village Sesalac (Serbia) belongs to geraniol chemotype, in total 82.3 % in both,transandcisforms (63.4 % and 18.9 %, respectively).", publisher = "Taylor & Francis Ltd, Abingdon", journal = "Journal of Essential Oil Bearing Plants", title = "QSRR Model for Predicting Retention Indices of Geraniol Chemotype of Thymus serpyllum Essential Oil", pages = "473-464", number = "3", volume = "23", doi = "10.1080/0972060X.2020.1790428" }
Aćimović, M., Pezo, L., Stankovic-Jeremić, 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 Journal of Essential Oil Bearing Plants Taylor & Francis Ltd, Abingdon., 23(3), 464-473. https://doi.org/10.1080/0972060X.2020.1790428
Aćimović M, Pezo L, Stankovic-Jeremić J, Cvetković M, Rat M, Čabarkapa I, Tešević V. QSRR Model for Predicting Retention Indices of Geraniol Chemotype of Thymus serpyllum Essential Oil. in Journal of Essential Oil Bearing Plants. 2020;23(3):464-473. doi:10.1080/0972060X.2020.1790428 .
Aćimović, Milica, Pezo, Lato, Stankovic-Jeremić, Jovana, Cvetković, Mirjana, Rat, Milica, Čabarkapa, Ivana, Tešević, Vele, "QSRR Model for Predicting Retention Indices of Geraniol Chemotype of Thymus serpyllum Essential Oil" in Journal of Essential Oil Bearing Plants, 23, no. 3 (2020):464-473, https://doi.org/10.1080/0972060X.2020.1790428 . .