Achillea clypeolata Sibth. & Sm. essential oil composition and QSRR model for predicting retention indices

The aim of this study was the prediction model of retention indices of compounds from the aboveground parts of Achillea clypeolata Sibth. & Sm. essential oil, obtained by hydrodistillation and analysed by GC-MS. The quantitative structure-retention relationship analysis was applied in order to anticipate the retention time of the obtained compounds. The selection of the seven molecular descriptors was done by a genetic algorithm. The chosen descriptors were uncorrelated and were used to construct an artificial neural network. A total of 40 experimentally obtained retention indices was used to build this prediction model. The coefficient of determination for the training, testing and validation cycles were: 0.950, 0.825 and 1.000, respectively, indicating that this model could be used for prediction of retention indices for A. clypeolata, essential oil compounds.

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QSPR Models for Predicting Retention Indices of Polygonum minus Huds. Essential Oil Composition Using GA-BWMLR and GA-BPANN Methods

Journal of Essential Oil Bearing Plants ◽

10.1080/0972060x.2021.1976284 ◽

2021 ◽

Vol 24 (4) ◽

pp. 879-896

Author(s):

Atefehsadat Navabi ◽

Tahereh Momeni Isfahani ◽

Majid Ramazani ◽

Mohammad Alimoradi

Keyword(s):

Essential Oil ◽

Retention Indices ◽

Essential Oil Composition ◽

Oil Composition ◽

Polygonum Minus

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A quantitative structure-retention relationship for the prediction of retention indices of the essential oils of Ammoides atlantica

Journal of the Serbian Chemical Society ◽

10.2298/jsc100219076a ◽

2011 ◽

Vol 76 (6) ◽

pp. 891-902 ◽

Cited By ~ 7

Author(s):

Aberomand Azar ◽

Mehdi Nekoei ◽

Siavash Riahi ◽

Mohamad Ganjali ◽

Karim Zare

Keyword(s):

Genetic Algorithm ◽

Essential Oil ◽

Essential Oils ◽

Retention Indices ◽

Quantitative Structure ◽

Data Set ◽

Prediction Of Retention ◽

Structure Retention ◽

Oil Components ◽

Quantitative Structure Retention Relationship

A simple, descriptive and interpretable model, based on a quantitative structure-retention relationship (QSRR), was developed using the genetic algorithm-multiple linear regression (GA-MLR) approach for the prediction of the retention indices (RI) of essential oil components. By molecular modeling, three significant descriptors related to the RI values of the essential oils were identified. A data set was selected consisting of the retention indices for 32 essential oil molecules with a range of more than 931 compounds. Then, a suitable set of the molecular descriptors was calculated and the important descriptors were selected with the aid of the genetic algorithm and multiple regression method. A model with a low prediction error and a good correlation coefficient was obtained. This model was used for the prediction of the RI values of some essential oil components which were not used in the modeling procedure.

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(132) Study on Morphological Characteristics and Essential Oil Constituents Bulgarian Oil-bearing Rose

HortScience ◽

10.21273/hortsci.41.4.1013a ◽

2006 ◽

Vol 41 (4) ◽

pp. 1013A-1013

Author(s):

Natasha Kovacheva ◽

Krasimir Rusanov ◽

Valtcho Jeliazkov (Zheljazkov) ◽

Nedko Nedkov

Keyword(s):

Essential Oil ◽

Morphological Characteristics ◽

Correlation Coefficients ◽

Oil Production ◽

Essential Oil Composition ◽

Rosa Damascena ◽

Oil Composition ◽

Breeding Work ◽

Rose Oil ◽

Selection Of

Bulgaria is famous for its 330-year-old-tradition in rose oil production, which is based on the Kazanluk rose (Rosa damascena Mill. f. trigintipetala Dieck.). The Bulgarian rose oil (otto) is recognized as the ultimate rose oil. For successful selection and breeding work of oil-bearing roses, information is needed on the variation of morphological and phenological characteristics and essential oil composition of locally available genotypes. We estimated the correlation coefficients between yields and morphological characteristics of 15 genotypes of Bulgarian oil-bearing rose. It was found that rose yields depended mostly on the number of flowers, the number of flower branches per bush, and the weight of individual flowers (r = 0.99, 0.88, and 0.84, respectively). Also, we established correlations between the concentrations of various essential oil constituents of the Bulgarian rose oil. Generally, higher concentration of citronellol + nerol was associated with lower concentration of geraniol and stereo-terpens (r = –0.76 and –0.59, respectively). Also, higher concentration of citronellol + nerol was positively correlated to increased concentration of terpene aldehydes (r = 0.63) and esters (r = 0.48). The geraniol concentration was positively correlated to stearoptenes (r = 0.57). Both morphological characteristics and essential oil constituents should be used for further selection of high-yielding cultivars with desirable essential oil composition.

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QSRR Model for predicting retention indices of Satureja kitaibelii Wierzb. ex Heuff. essential oil composition

Industrial Crops and Products ◽

10.1016/j.indcrop.2020.112752 ◽

2020 ◽

Vol 154 ◽

pp. 112752 ◽

Cited By ~ 1

Author(s):

Milica Aćimović ◽

Lato Pezo ◽

Vele Tešević ◽

Ivana Čabarkapa ◽

Marina Todosijević

Keyword(s):

Essential Oil ◽

Retention Indices ◽

Essential Oil Composition ◽

Oil Composition

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Essential Oil Composition of Vismia macrophylla Leaves (Guttiferae)

Natural Product Communications ◽

10.1177/1934578x1100600120 ◽

2011 ◽

Vol 6 (1) ◽

pp. 1934578X1100600 ◽

Cited By ~ 2

Author(s):

Janne Rojas ◽

Alexis Buitrago ◽

Luis Rojas ◽

Antonio Morales

Keyword(s):

Essential Oil ◽

Data Base ◽

Mass Spectra ◽

Retention Indices ◽

Essential Oil Composition ◽

Oil Composition ◽

Germacrene D

The essential oil from Vismia macrophylla Kunth (Guttiferae) leaves, extracted by hydrodistillation, was analyzed by GC/MS. The oil obtained (yield 0.11%) contained twenty-eight compounds, which were identified from their retention indices and by comparison of their mass spectra with those in the Wiley GC-MS Library data base. The major components were β-caryophyllene (20.1%), germacrene D (11.6%) and β-elemene (7.0%).

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Composition of Essential Oil from Piper jacquemontianum from Eight Provenances of Guatemala

Natural Product Communications ◽

10.1177/1934578x1901400120 ◽

2019 ◽

Vol 14 (1) ◽

pp. 1934578X1901400

Author(s):

Armando Cáceres ◽

Sully M. Cruz ◽

José V. Martínez-Arevalo ◽

Amelia T. Henriques ◽

Miriam A. Apel

Keyword(s):

Essential Oil ◽

Native Species ◽

Essential Oil Composition ◽

Oil Composition ◽

The Pacific ◽

Wide Range ◽

The Caribbean ◽

Main Components ◽

Main Component ◽

Selection Of

Piper jacquemontianum Kunth (Piperaceae) is a native species from Central America and the Caribbean lowlands. It is traditionally used as a medicine and condiment in several ethnic groups from the region. Essential oils of dry leaves were obtained from eight ecologically different sites of Guatemala, which were cultivated under similar conditions in the Pacific basin. The essential oil yields obtained by hydrodistillation varied with the site of collection (0.3-1.7%). The essential oil composition was determined by gas chromatography; E-nerolidol was the only compound common to all provenances, although in a wide range (5.7-73.8%), being the main component of four of them. In the oils from other provenances, the main components were linalool, terpinen-4-ol, spathulenol, and α-bisabolol. This is the first report on the variation of the essential oil composition of this species of different provenance cultivated under similar conditions, suggesting high variability in its composition, and demonstrating at least five groups of P. jacquemontianum according to the composition of its essential oil. In further agrotechnological research, selection of the most promising samples could generate unique cultivars which might produce the expected compound.

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Essential Oils of Boronia megastigma—Selection of Improved Genotypes

HortScience ◽

10.21273/hortsci.30.4.876d ◽

1995 ◽

Vol 30 (4) ◽

pp. 876D-876

Author(s):

J.A. Plummer ◽

J. Wann ◽

J.A. Considine ◽

Z. Spadek

Keyword(s):

Essential Oil ◽

Essential Oil Composition ◽

Dodecyl Acetate ◽

Oil Composition ◽

Principle Components Analysis ◽

Components Analysis ◽

Oil Components ◽

Low Levels ◽

Natural Stands ◽

Selection Of

Boronia megastigma is cultivated or picked from natural stands in Western Australia for the production of essential oil. Boronia absolute is extracted from the highly perfumed flowers. It is currently valued at between US$4000 and US$7000 per kilogram, and world consumption for perfumery is about 1 tonne. The variation in essential oil composition within and between populations has indicated considerable variation in oil components. Some individuals have high β-ionone and low levels of pinenes. Principle components analysis indicated that the content of β-ionone and dodecyl acetate were tightly linked, as were the monoterpenes, α-pinene, β-pinene, and, to a lesser extent, limonene. Separate linkages between the desirable oil components (β-ionone and dodecyl acetate) and the undesirable components (α-pinene, β-pinene, and limonene) will facilitate selection of plants to be used in oil production.

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