<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>1870-249X</journal-id>
<journal-title><![CDATA[Journal of the Mexican Chemical Society]]></journal-title>
<abbrev-journal-title><![CDATA[J. Mex. Chem. Soc]]></abbrev-journal-title>
<issn>1870-249X</issn>
<publisher>
<publisher-name><![CDATA[Sociedad Química de México A.C.]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S1870-249X2021000400550</article-id>
<article-id pub-id-type="doi">10.29356/jmcs.v65i4.1515</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[A Validation Model for Prediction of Kovats Retention Indices of Compounds Isolated from Origanum spp. and Thymus spp. Essential Oils]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[&#268;abarkapa]]></surname>
<given-names><![CDATA[Ivana]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[A&#263;imovi&#263;]]></surname>
<given-names><![CDATA[Milica]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Pezo]]></surname>
<given-names><![CDATA[Lato]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Tadi&#263;]]></surname>
<given-names><![CDATA[Vanja]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,University of Novi Sad Institute of Food Technology ]]></institution>
<addr-line><![CDATA[ Novi Sad]]></addr-line>
<country>Serbia</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Institute of Field and Vegetable Crops Novi Sad  ]]></institution>
<addr-line><![CDATA[ Novi Sad]]></addr-line>
<country>Serbia</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,University of Belgrade Institute of General and Physical Chemistry ]]></institution>
<addr-line><![CDATA[ Belgrade]]></addr-line>
<country>Serbia</country>
</aff>
<aff id="Af4">
<institution><![CDATA[,Institute for Medicinal Plant Research &#8220;Dr. Josif Pancic&#8221; Department for Pharmaceutical Research and Development ]]></institution>
<addr-line><![CDATA[ Belgrade]]></addr-line>
<country>Serbia</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>12</month>
<year>2021</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>12</month>
<year>2021</year>
</pub-date>
<volume>65</volume>
<numero>4</numero>
<fpage>550</fpage>
<lpage>559</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2021000400550&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2021000400550&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2021000400550&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract This work aimed to obtain a validated model for the prediction of retention times of compounds isolated from Origanum heracleoticum, Origanum vulgare, Thymus vulgaris, and Thymus serpyllum essential oils. In total 68 experimentally obtained retention times of compounds, which were separated and detected by GC-MS were further used to build the prediction models. The quantitative structure-retention relationship was employed to foresee the Kovats retention indices of compounds acquired by GC-MS analysis, using eight molecular descriptors selected by a genetic algorithm. The chosen descriptors were used as inputs for the four artificial neural networks, to construct a Kovats retention indices predictive quantitative structure-retention relationship model. The coefficients of determination in the training cycle were 0.830; 0.852; 0.922 and 0.815 (for compounds found in O. heracleoticum, O. vulgare, T. vulgaris and T. serpyllum essential oils, respectively), demonstrating that these models could be used for prediction of Kovats retention indices, due to low prediction error and high r 2.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen El objetivo de este trabajo es la obtención de modelos validados para la predicción del tiempo de retención de los compuestos aislados de aceites esenciales de Origanum heracleoticum, Origanum vulgare, Thymus vulgaris y Thymus serpyllum. Se han obtenido un total de 68 tiempos de retención de compuestos, separándose y detectándose por cromatografía de gases con detección por espectrometría de masas (GC-MS) con posterior desarrollo de modelos de predicción. La relación cuantitativa estructura-retención ha sido utilizada para predecir el índice de retención Kovats de los compuestos obtenidos por análisis de GC-MS, utilizando ocho descriptores moleculares seleccionados mediante algoritmo genético. Los descriptores seleccionados han sido utilizados como entrada para las cuatro redes neuronales artificiales y así elaborar los índices predictivos del modelo de relación cuantitativa estructura-retención. Los coeficientes de determinación en el ciclo de entrenamiento fueron de 0.830; 0.852; 0.922 y 0.815 (para los compuestos identificados en los aceites esenciales del O. heracleoticum, O. vulgare, T. vulgaris y T. serpyllum respectivamente) demostrando así que estos modelos son útiles en la predicción de los índices de retención de Kovats con un error de bajo predicción y alta r 2.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Origanum spp.]]></kwd>
<kwd lng="en"><![CDATA[Thymus spp]]></kwd>
<kwd lng="en"><![CDATA[QSRR]]></kwd>
<kwd lng="en"><![CDATA[artificial neural networks]]></kwd>
<kwd lng="es"><![CDATA[Origanum spp.]]></kwd>
<kwd lng="es"><![CDATA[Thymus spp]]></kwd>
<kwd lng="es"><![CDATA[QSRR]]></kwd>
<kwd lng="es"><![CDATA[redes neuronales artificiales]]></kwd>
</kwd-group>
</article-meta>
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