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    <id>64611</id>
    <completedYear/>
    <publishedYear>2024</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>106</pageFirst>
    <pageLast>115</pageLast>
    <pageNumber/>
    <edition/>
    <issue>1</issue>
    <volume>1</volume>
    <type>article</type>
    <publisherName>Royal Society of Chemistry (RSC)</publisherName>
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    <title language="eng">Deriving kinetic insights from mechanochemically synthesized compounds using multivariate analysis (MCR-ALS) of powder X-ray diffraction data</title>
    <abstract language="eng">Kinetics information on the progress of the mechanochemical reactions is key to their understanding and subsequent scale-up. For crystalline materials, the most robust and tested method for obtaining kinetic data is the Quantitative Phase Analysis (QPA) via Rietveld refinement. In this work, we tested the feasibility of the Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) method on powder X-ray diffraction (PXRD) data of mechanochemical processes by studying the system theophylline (TP) and malonic acid (MA) in a 1 : 1 stoichiometric ratio at different milling conditions. We have highlighted the strengths and weaknesses of the MCR-ALS method, and we demonstrated why it may be an alternative route to obtain quantitative information on mechanochemical kinetics.</abstract>
    <parentTitle language="eng">RSC Mechanochemistry</parentTitle>
    <identifier type="issn">2976-8683</identifier>
    <identifier type="doi">10.1039/d3mr00013c</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-646115</identifier>
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    <enrichment key="date_peer_review">10.11.2025</enrichment>
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    <licence>Creative Commons - CC BY-NC - Namensnennung - Nicht kommerziell 4.0 International</licence>
    <author>Laura Macchietti</author>
    <author>Lucia Casali</author>
    <author>Franziska Emmerling</author>
    <author>Dario Braga</author>
    <author>Fabrizia Grepioni</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mechanochemistry</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <collection role="institutes" number="">6.0 Abteilungsleitung und andere</collection>
    <collection role="themenfelder" number="">Materialdesign</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
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