<?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>0250-5460</journal-id>
<journal-title><![CDATA[Revista Boliviana de Química]]></journal-title>
<abbrev-journal-title><![CDATA[Rev. Bol. Quim]]></abbrev-journal-title>
<issn>0250-5460</issn>
<publisher>
<publisher-name><![CDATA[Universidad Mayor de San Andrés]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S0250-54602024000300021</article-id>
<article-id pub-id-type="doi">10.34098/2078-3949.41.3.4</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Análisis de clustering subspace de pesticidas químicos]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Castañeta Maroni]]></surname>
<given-names><![CDATA[Heriberto]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Quispe]]></surname>
<given-names><![CDATA[Alex]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Yapu Tapia]]></surname>
<given-names><![CDATA[Ebbe]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Duchowicz]]></surname>
<given-names><![CDATA[Pablo]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Peignier]]></surname>
<given-names><![CDATA[Sergio]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,aff1  ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
</aff>
<aff id="Af2">
<institution><![CDATA[,aff2  ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
</aff>
<aff id="Af3">
<institution><![CDATA[,aff3  ]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>12</month>
<year>2024</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>12</month>
<year>2024</year>
</pub-date>
<volume>41</volume>
<numero>3</numero>
<fpage>21</fpage>
<lpage>38</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.bo/scielo.php?script=sci_arttext&amp;pid=S0250-54602024000300021&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.bo/scielo.php?script=sci_abstract&amp;pid=S0250-54602024000300021&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.bo/scielo.php?script=sci_pdf&amp;pid=S0250-54602024000300021&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen Se aplicó el algoritmo «clustering subespacial» para analizar moléculas con propiedades pesticidas. Se analizaron 1509 moléculas de la base de datos PPDB (Pesticides Properties DataBase - AERU Hertfordshire University); 1005 moléculas presentaron datos experimentales de presión de vapor. Los descriptores se calcularon con el programa PaDEL-Descriptor (v. 2.20) con un total de 14464 descriptores moleculares 0D-2D y tipos de huellas. El clustering de subespacios nos permitió agrupar moléculas en clusters y, simultáneamente, detectar los subespacios de descriptores que caracterizan a cada cluster. Esta técnica nos permitió analizar la estructura de un conjunto de datos examinando la similitud entre grupos de objetos descritos en diferentes subespacios, demostrando su capacidad para estudiar datos de alta dimensión]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract Subspace clustering analysis of chemical pesticides. The &#8220;subspace clustering&#8221; algorithm was applied to analyse molecules with pesticidal properties. 1509 molecules from the PPDB (Pesticides Properties DataBase - AERU Hertfordshire University) database were analysed; 1005 molecules presented experimental vapour pressure data. Descriptors were calculated with the PaDEL-Descriptor program (v. 2.20) with a total of 14464 0D-2D molecular descriptors and fingerprint types. Subspace clustering allowed us to group molecules into clusters and simultaneously detect the descriptor subspaces that characterize each cluster. This technique allowed us to analyse the structure of a dataset by examining the similarity between groups of objects described in different subspaces, demonstrating its ability to study high-dimensional data.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Subspace clustering]]></kwd>
<kwd lng="en"><![CDATA[Molecular Descriptors]]></kwd>
<kwd lng="en"><![CDATA[Vapor pressure]]></kwd>
<kwd lng="en"><![CDATA[Pesticides]]></kwd>
<kwd lng="en"><![CDATA[PPDB database]]></kwd>
<kwd lng="en"><![CDATA[Quantitative Structure-Property Relationships]]></kwd>
<kwd lng="en"><![CDATA[QSPR]]></kwd>
<kwd lng="es"><![CDATA[Subspace clustering]]></kwd>
<kwd lng="es"><![CDATA[Descriptores moleculares]]></kwd>
<kwd lng="es"><![CDATA[presión de vapor]]></kwd>
<kwd lng="es"><![CDATA[Pesticidas]]></kwd>
<kwd lng="es"><![CDATA[Base de datos PPDB]]></kwd>
<kwd lng="es"><![CDATA[Relaciones cuantitativas estructura-propiedad]]></kwd>
<kwd lng="es"><![CDATA[QSPR]]></kwd>
</kwd-group>
</article-meta>
</front><back>
<ref-list>
<ref id="B1">
<label>1</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Van Den Berg]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
</person-group>
<source><![CDATA[Emisión de Pesticidas al Aire]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B2">
<label>2</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Víctor]]></surname>
<given-names><![CDATA[H. Estellano]]></given-names>
</name>
<name>
<surname><![CDATA[Pozo]]></surname>
<given-names><![CDATA[Karla]]></given-names>
</name>
<name>
<surname><![CDATA[Harner]]></surname>
<given-names><![CDATA[Tom]]></given-names>
</name>
<name>
<surname><![CDATA[Franken]]></surname>
<given-names><![CDATA[Margot]]></given-names>
</name>
<name>
<surname><![CDATA[Zaballa]]></surname>
<given-names><![CDATA[Mauricio]]></given-names>
</name>
</person-group>
<source><![CDATA[Ciencia y tecnología ambientales]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B3">
<label>3</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Degrendele]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Okonski]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Melymuk]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Landlová]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Kukucka]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Audy]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
<name>
<surname><![CDATA[Kohoutek]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Cupr]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Klánová]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Pesticides in the atmosphere: a comparison of gas-particle partitioning and particle size distribution of legacy and current-use pesticides]]></article-title>
<source><![CDATA[Atmos. Chem. Phys]]></source>
<year>2016</year>
<volume>16</volume>
<numero>3</numero>
<issue>3</issue>
<page-range>1531-44</page-range></nlm-citation>
</ref>
<ref id="B4">
<label>4</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gila]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Sinfort]]></surname>
<given-names><![CDATA[C]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Emission of pesticides to the air during sprayer application: A bibliographic review]]></article-title>
<source><![CDATA[Atmospheric Environment]]></source>
<year>2005</year>
<volume>39</volume>
<numero>28</numero>
<issue>28</issue>
<page-range>5183-93</page-range></nlm-citation>
</ref>
<ref id="B5">
<label>5</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Nascimento]]></surname>
<given-names><![CDATA[MM]]></given-names>
</name>
<name>
<surname><![CDATA[da Rocha]]></surname>
<given-names><![CDATA[GO]]></given-names>
</name>
<name>
<surname><![CDATA[de Andrade]]></surname>
<given-names><![CDATA[JB]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Pesticidas en partículas finas en el aire: de un método de análisis ecológico a la caracterización atmosférica y la evaluación de riesgos]]></article-title>
<source><![CDATA[Representante científico]]></source>
<year></year>
<numero>7</numero>
<issue>7</issue>
</nlm-citation>
</ref>
<ref id="B6">
<label>6</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bedos]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Cellier]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Calvet]]></surname>
<given-names><![CDATA[R]]></given-names>
</name>
<name>
<surname><![CDATA[Barriuso]]></surname>
<given-names><![CDATA[E]]></given-names>
</name>
</person-group>
<source><![CDATA[Occurrence of pesticides in the atmosphere in France. Agronomie]]></source>
<year>2002</year>
</nlm-citation>
</ref>
<ref id="B7">
<label>7</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Boonupara]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Udomkun]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Khan]]></surname>
<given-names><![CDATA[E]]></given-names>
</name>
</person-group>
<source><![CDATA[Airborne Pesticides from Agricultural Practices: A Critical Review of Pathways, In&#64258;uencing Factors, and Human Health Implications]]></source>
<year>2023</year>
</nlm-citation>
</ref>
<ref id="B8">
<label>8</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Duchowicz]]></surname>
<given-names><![CDATA[PR]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[QSPR studies on water solubility, octanol-water partition coefficient and vapour pressure of pesticides]]></article-title>
<source><![CDATA[SAR QSAR Environ Res. Feb]]></source>
<year>2020</year>
<volume>31</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>135-48</page-range></nlm-citation>
</ref>
<ref id="B9">
<label>9</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Duchowicz]]></surname>
<given-names><![CDATA[PR]]></given-names>
</name>
<name>
<surname><![CDATA[Fioressi]]></surname>
<given-names><![CDATA[SE]]></given-names>
</name>
<name>
<surname><![CDATA[Bacelo]]></surname>
<given-names><![CDATA[DE]]></given-names>
</name>
<name>
<surname><![CDATA[Quispe]]></surname>
<given-names><![CDATA[AQ]]></given-names>
</name>
<name>
<surname><![CDATA[Yapu]]></surname>
<given-names><![CDATA[EL]]></given-names>
</name>
<name>
<surname><![CDATA[Castañeta]]></surname>
<given-names><![CDATA[H]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[QSPR predicting the vapor pressure of pesticides into high/low volatility classes]]></article-title>
<source><![CDATA[Environ Sci Pollut Res Int. 2024 Jan]]></source>
<year></year>
<volume>31</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>1395-402</page-range></nlm-citation>
</ref>
<ref id="B10">
<label>10</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Yap]]></surname>
<given-names><![CDATA[C. W]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[PaDEL-descriptor: un software de código abierto para calcular descriptores moleculares y huellas dactilares]]></article-title>
<source><![CDATA[J Comput Chem]]></source>
<year></year>
<volume>32</volume>
<numero>7</numero>
<issue>7</issue>
<page-range>1466-74</page-range></nlm-citation>
</ref>
<ref id="B11">
<label>11</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Beyer]]></surname>
<given-names><![CDATA[K]]></given-names>
</name>
<name>
<surname><![CDATA[Goldstein]]></surname>
<given-names><![CDATA[J]]></given-names>
</name>
<name>
<surname><![CDATA[Ramakrishnan]]></surname>
<given-names><![CDATA[R]]></given-names>
</name>
<name>
<surname><![CDATA[Shaft]]></surname>
<given-names><![CDATA[U]]></given-names>
</name>
</person-group>
<source><![CDATA[When is &#8220;nearest neighbor&#8221; meaningful?]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B12">
<label>12</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Zimek]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
<name>
<surname><![CDATA[Schubert]]></surname>
<given-names><![CDATA[E]]></given-names>
</name>
<name>
<surname><![CDATA[Kriegel]]></surname>
<given-names><![CDATA[H.-P]]></given-names>
</name>
</person-group>
<source><![CDATA[A survey on unsupervised outlier detection in high-dimensional numerical data]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B13">
<label>13</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Patrikainen]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
<name>
<surname><![CDATA[Meila]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
</person-group>
<source><![CDATA[Comparing subspace clusterings]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B14">
<label>14</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kriegel]]></surname>
<given-names><![CDATA[H.-P]]></given-names>
</name>
<name>
<surname><![CDATA[Kröger]]></surname>
<given-names><![CDATA[P]]></given-names>
</name>
<name>
<surname><![CDATA[Zimek]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
</person-group>
<source><![CDATA[Clustering high-dimensional data: A survey on subspace clustering, pattern-based clustering, and correlation clustering]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B15">
<label>15</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Peignier]]></surname>
<given-names><![CDATA[S]]></given-names>
</name>
<name>
<surname><![CDATA[Castañeta]]></surname>
<given-names><![CDATA[H]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Análisis de &#8216;subspace clustering&#8217;de moléculas utilizando Chameleoclust, un algoritmo evolutivo]]></article-title>
<source><![CDATA[Rev. Boliv. Quím]]></source>
<year></year>
<volume>32</volume>
<numero>5</numero>
<issue>5</issue>
<page-range>110&#8209;120</page-range></nlm-citation>
</ref>
<ref id="B16">
<label>16</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Peignier]]></surname>
<given-names><![CDATA[S]]></given-names>
</name>
<name>
<surname><![CDATA[Rigotti]]></surname>
<given-names><![CDATA[C]]></given-names>
</name>
<name>
<surname><![CDATA[Rossi]]></surname>
<given-names><![CDATA[A]]></given-names>
</name>
<name>
<surname><![CDATA[Beslon]]></surname>
<given-names><![CDATA[G]]></given-names>
</name>
</person-group>
<source><![CDATA[Weight-based search to find clusters around medians in subspaces]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B17">
<label>17</label><nlm-citation citation-type="">
<source><![CDATA[Open Babel for Windows]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B18">
<label>18</label><nlm-citation citation-type="">
<source><![CDATA[PPDB: Pesticide Properties DataBase]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B19">
<label>19</label><nlm-citation citation-type="">
<collab>ACDLabs</collab>
<source><![CDATA[ChemSketch]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B20">
<label>20</label><nlm-citation citation-type="">
<source><![CDATA[PaDEL 2.20]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B21">
<label>21</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Van der Maaten]]></surname>
</name>
<name>
<surname><![CDATA[Hinton]]></surname>
<given-names><![CDATA[G]]></given-names>
</name>
</person-group>
<source><![CDATA[Visualizing data using t-SNE]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B22">
<label>22</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Peason]]></surname>
<given-names><![CDATA[K]]></given-names>
</name>
</person-group>
<source><![CDATA[On lines and planes of closest fit to systems of point in space]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B23">
<label>23</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kramer]]></surname>
<given-names><![CDATA[O]]></given-names>
</name>
<name>
<surname><![CDATA[Kramer]]></surname>
<given-names><![CDATA[O]]></given-names>
</name>
</person-group>
<source><![CDATA[Scikit-learn]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B24">
<label>24</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Breiman]]></surname>
<given-names><![CDATA[L]]></given-names>
</name>
</person-group>
<source><![CDATA[Random forests]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B25">
<label>25</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Lundberg]]></surname>
<given-names><![CDATA[S. M]]></given-names>
</name>
<name>
<surname><![CDATA[Lee]]></surname>
<given-names><![CDATA[S.-I]]></given-names>
</name>
</person-group>
<source><![CDATA[A unified approach to interpreting model predictions]]></source>
<year></year>
</nlm-citation>
</ref>
<ref id="B26">
<label>26</label><nlm-citation citation-type="">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Lundberg]]></surname>
<given-names><![CDATA[S. M]]></given-names>
</name>
</person-group>
<source><![CDATA[Explainable AI for trees: From local explanations to global understanding]]></source>
<year></year>
</nlm-citation>
</ref>
</ref-list>
</back>
</article>
