<?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>S1870-249X2025000300636</article-id>
<article-id pub-id-type="doi">10.29356/jmcs.v69i3.2212</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Near-Infrared Untargeted Metabolomics with Unsupervised and Supervised Multivariate Statistical Analysis of Fatty Acid Profiles in Cheeses]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Ocampo-Morales]]></surname>
<given-names><![CDATA[Blanca Nayelli]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Hernández-Montes]]></surname>
<given-names><![CDATA[Arturo]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Herbert-Pucheta]]></surname>
<given-names><![CDATA[José Enrique]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Autónoma Chapingo Departamento de Ingeniería Agroindustrial ]]></institution>
<addr-line><![CDATA[ Estado de México]]></addr-line>
<country>Mexico</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Instituto Politécnico Nacional Escuela Nacional de Ciencias Biológicas Departamento de Química Orgánica]]></institution>
<addr-line><![CDATA[ Ciudad de México]]></addr-line>
<country>Mexico</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>09</month>
<year>2025</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>09</month>
<year>2025</year>
</pub-date>
<volume>69</volume>
<numero>3</numero>
<fpage>636</fpage>
<lpage>651</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2025000300636&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2025000300636&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2025000300636&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract: The present work describes a workflow for unsupervised Principal Component (PCA) and supervised Partial Least Squares Discriminant (PLS-DA) multivariate statistical analysis (MSA), to analyze Near Infrared (NIR) data matrixes of cheeses from diverse types and geographical origins, with respect to their NIR saturated fatty acid profile. The data set include (A) acquired NIR absorbance spectra, (B) post-processed first derivative NIR spans and (C) post-processed first derivative frequency-selected NIR spans, within a wavelength range of 12500-3600 cm-1. NIR data inputs were adapted for the first time into a format suitable for the stream-lined metabolomics data analysis &#8220;MetaboAnalyst&#8221;, by converting spectrophotometer raw data format, into a JCAMP-DX IUPAC standard format family for spectral data exchange, in turn transformed into an editable comma-separated values (.csv) format, suitable for metabolomics studies with MetaboAnalyst. The discriminant regions for the first NIR data matrix were five. For the second matrix, discriminant wave-number regions were reduced to three: 10000 to 8000 cm-1 (-CH- overtone), 6000 to 5000 cm-1(-C=O- overtone) and 5000 to 4000 cm-1 (-CH- band). Finally, for the third NIR matrix, refined discriminant regions were taken: 9700 to 8265 (-CH- overtone), 6661 to 4655 cm-1 (-C=O- overtone) and from 4327 to 4000 cm-1 (-CH- band). The PLS-DA model obtained from the first derivative frequency-selected near-infrared spans data matrix showed the best score-plot classification between dairy samples and saturated fatty acid standards. Present results intend to introduce an approach for untargeted and qualitative NIR based metabolomics within a platform with more than 300,000 users to date.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen: El presente describe un flujo de trabajo para realizar análisis estadísticos multivariados (MSA) no supervisados por análisis del componente principal (PCA) y supervisados por análisis discriminante por mínimos cuadrados parciales (PLS-DA), para analizar matrices de datos obtenidos por infrarrojo cercano (NIR) de quesos de diversos tipos y orígenes geográficos, con respecto a sus perfiles NIR de ácidos grasos saturados. El conjunto de datos incluye (A) espectros NIR adquiridos en modo absorbancia, (B) espectros NIR post-procesados por primera derivada y (C) espectros NIR post-procesados por primera derivada y con frecuencias seleccionadas, dentro de un intervalo de longitud de onda entre 12500-3600 cm-1. La entrada de datos NIR fue adaptada por primera vez a un formato legible a la plataforma por internet de análisis metabolómicos &#8220;MetaboAnalyst&#8221;, convirtiendo el formato de datos espectrofotométricos sin procesar, al formato IUPAC JCAMP-DX estandarizado para intercambio de datos espectrales, transformados posteriormente hacia un formato de valores separados por comas editable (.csv) apropiado para estudios metabolómicos con MetaboAnalyst. Las regiones discriminantes para la primera matriz de datos NIR son cinco. Para la segunda matriz, las regiones de número de onda discriminantes se reducen a tres: 10000 a 8000 cm-1 (sobretono -CH-), 6000 a 5000 cm-1 (sobretono -C=O- ) y 5000 a 4000 cm-1 (banda -CH-). Finalmente, para la tercer matriz NIR, se tomaron regiones discriminantes refinadas: 9700 a 8265 (sobretono -CH-), 6661 a 4655 cm-1 (sobretono - C=O-) y de 4327 a 4000 cm-1 (banda -CH-). El modelo PLS-DA obtenido de la matriz de datos de barrido de infrarrojo cercano post-procesados por primera derivada y con frecuencias seleccionadas muestra la mejor clasificación entre los lácteos y los estándares de ácidos grasos saturados. Estos resultados pretenden introducir un método para realizar metabolómica basada en NIR no dirigida y cuantitativa dentro de una plataforma con más de 300000 usuarios al momento.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Near infrared spectroscopy]]></kwd>
<kwd lng="en"><![CDATA[NIR based metabolomics]]></kwd>
<kwd lng="en"><![CDATA[cheeses]]></kwd>
<kwd lng="en"><![CDATA[untargeted metabolomics]]></kwd>
<kwd lng="en"><![CDATA[saturated fatty acid (SFA)]]></kwd>
<kwd lng="es"><![CDATA[Espectroscopía por infrarrojo cercano]]></kwd>
<kwd lng="es"><![CDATA[metabolómica basada en infrarrojo cercano]]></kwd>
<kwd lng="es"><![CDATA[quesos]]></kwd>
<kwd lng="es"><![CDATA[metabolómica no dirigida]]></kwd>
<kwd lng="es"><![CDATA[ácidos grasos saturados]]></kwd>
</kwd-group>
</article-meta>
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