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  <doc>
    <id>62793</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>77</pageLast>
    <pageNumber/>
    <edition/>
    <issue>1</issue>
    <volume>95</volume>
    <type>article</type>
    <publisherName>de Gruyter</publisherName>
    <publisherPlace>Berlin</publisherPlace>
    <creatingCorporation>International Union of Pure and Applied Chemistry (IUPAC)</creatingCorporation>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
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    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Methods for the SI-traceable value assignment of the purity of organic compounds (IUPAC Technical Report)</title>
    <abstract language="eng">The “purity” of an organic compound typically refers, in practice, to an assignment of the mass fraction content of the primary organic component present in the material. The “purity” value of an organic primary calibrator material is the ultimate source of metrological traceability of any quantitative measurement of the content of that compound in a given matrix. The primary calibrator may consist of a Certified Reference Material (CRM) whose purity has been assigned by the CRM producer or a laboratory may choose to value-assign a material to the extent necessary for their intended application by using appropriately valid methods. This report provides an overview of the approach, performance and applicability of the principal methods used to determine organic purity including mass balance, quantitative NMR, thermal methods and direct-assay techniques. A statistical section reviews best practice for combination of data, value assignment as the upper limit values corresponding to 100 % purity are approached and how to report and propagate the standard uncertainty associated with the assigned values.</abstract>
    <parentTitle language="eng">Pure and applied chemistry</parentTitle>
    <identifier type="issn">0033-4545</identifier>
    <identifier type="doi">10.1515/pac-2020-0804</identifier>
    <identifier type="issn">1365-3075</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-627932</identifier>
    <enrichment key="opus_doi_flag">true</enrichment>
    <enrichment key="opus_import_data">ok</enrichment>
    <enrichment key="local_crossrefDocumentType">journal-article</enrichment>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">27.03.2025</enrichment>
    <licence>Creative Commons - CC BY-NC-ND - Namensnennung - Nicht kommerziell - Keine Bearbeitungen 4.0 International</licence>
    <author>Steven Westwood</author>
    <author>Katrice Lippa</author>
    <author>Yoshitaka Shimuzu</author>
    <author>Beatrice Lalerle</author>
    <author>Takeshi Saito</author>
    <author>David Duewer</author>
    <author>Xinhua Dai</author>
    <author>Stephen Davies</author>
    <author>Marina Ricci</author>
    <author>Annarita Baldan</author>
    <author>Brian Lang</author>
    <author>Stefan Sarge</author>
    <author>Haifeng Wang</author>
    <author>Ken Pratt</author>
    <author>Ralf Josephs</author>
    <author>Mikael Mariassy</author>
    <author>Dietmar Pfeifer</author>
    <author>John Warren</author>
    <author>Wolfram Bremser</author>
    <author>Stephen Ellison</author>
    <author>Blaza Toman</author>
    <author>Michael Nelson</author>
    <author>Ting Huang</author>
    <author>Ales Fajgelj</author>
    <author>Ahmet Gören</author>
    <author>Lindsey Mackay</author>
    <author>Robert Wielgosz</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Calibration hierarchy</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Certified reference materials</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mass balance</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Measurement uncertainty</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Organic purity</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Primary calibrators</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Primary reference materials</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>qNMR</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Related-structure impurities</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Thermal analysis</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Titrimetry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Traceability</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Uncertainty propagation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Volatile organic compounds</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Water content</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="institutes" number="">1 Analytische Chemie; Referenzmaterialien</collection>
    <collection role="institutes" number="">1.7 Organische Spuren- und Lebensmittelanalytik</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="themenfelder" number="">Chemische Charakterisierung und Spurenanalytik</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>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/62793/10_1515_pac-2020-0804.pdf</file>
  </doc>
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