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    <title language="eng">The human factor - Results of a small-angle scattering data analysis round robin</title>
    <abstract language="eng">A Round Robin study has been carried out to estimate the impact of the human element in small-angle scattering data analysis. Four corrected datasets were provided to participants ready for analysis. All datasets were measured on samples containing spherical scatterers, with two datasets in dilute dispersions, and two from powders.&#13;
&#13;
Most of the 46 participants correctly identified the number of populations in the dilute dispersions, with half of the population mean entries within 1.5 % and half of the population width entries within 40 %, respectively. Due to the added complexity of the structure factor, much fewer people submitted answers on the powder datasets.&#13;
&#13;
For those that did, half of the entries for the means and widths were within 44 % and 86 % respectively. This Round Robin experiment highlights several causes for the discrepancies, for which solutions are proposed.</abstract>
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      <value>X-ray scattering</value>
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    <subject>
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      <value>Size distribution</value>
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    <subject>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Brian Richard Pauw</author>
    <author>Glen Jacob Smales</author>
    <author>A. S. Anker</author>
    <author>V. Annadurai</author>
    <author>D. M. Balazs</author>
    <author>Ralf Bienert</author>
    <author>W. G. Bouwman</author>
    <author>Ingo Breßler</author>
    <author>J. Breternitz</author>
    <author>E. S. Brok</author>
    <author>G. Bryant</author>
    <author>A. J. Clulow</author>
    <author>E. R. Crater</author>
    <author>F. De Geuser</author>
    <author>A. Del Giudice</author>
    <author>J. Deumer</author>
    <author>S. Disch</author>
    <author>S. Dutt</author>
    <author>K. Frank</author>
    <author>E. Fratini</author>
    <author>P. R. A. F. Garcia</author>
    <author>E. P. Gilbert</author>
    <author>Marc Benjamin Hahn</author>
    <author>J. Hallett</author>
    <author>M. Hohenschutz</author>
    <author>M. Hollamby</author>
    <author>S. Huband</author>
    <author>J. Ilavsky</author>
    <author>J. K. Jochum</author>
    <author>M. Juelsholt</author>
    <author>B. W. Mansel</author>
    <author>P. Penttilä</author>
    <author>R. K. Pittkowski</author>
    <author>G. Portale</author>
    <author>L. D. Pozzo</author>
    <author>L. Rochels</author>
    <author>Julian Rosalie</author>
    <author>Patrick E. J. Saloga</author>
    <author>S. Seibt</author>
    <author>A. J. Smith</author>
    <author>G. N. Smith</author>
    <author>G. A. Spiering</author>
    <author>Tomasz M. Stawski</author>
    <author>O. Taché</author>
    <author>Andreas Thünemann</author>
    <author>K. Toth</author>
    <author>A. E. Whitten</author>
    <author>J. Wuttke</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Round Robin</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Data analysis</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Small-angle scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanomaterials</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Interlaboratory comparability</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanostructure quantification</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Methodology</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MOUSE</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">5 Werkstofftechnik</collection>
    <collection role="institutes" number="">5.1 Mikrostruktur Design und Degradation</collection>
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    <collection role="institutes" number="">6.6 Digitale Materialchemie</collection>
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    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
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    <collection role="themenfelder" number="">Advanced Materials</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/58709/tu5042.pdf</file>
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  <doc>
    <id>55765</id>
    <completedYear/>
    <publishedYear>2022</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>993</pageFirst>
    <pageLast>1001</pageLast>
    <pageNumber/>
    <edition/>
    <issue>Pt 4</issue>
    <volume>55</volume>
    <type>article</type>
    <publisherName>International Union of Crystallography</publisherName>
    <publisherPlace>Chester, England</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Small-angle X-ray scattering: characterization of cubic Au nanoparticles using Debye’s scattering formula</title>
    <abstract language="eng">A versatile software package in the form of a Python extension, named CDEF (computing Debye’s scattering formula for extraordinary form factors), is proposed to calculate approximate scattering profiles of arbitrarily shaped nanoparticles for small-angle X-ray scattering (SAXS). CDEF generates a quasi-randomly distributed point cloud in the desired particle shape and then applies the open-source software DEBYER for efficient evaluation of Debye’s scattering formula to calculate the SAXS pattern (https://github.com/j-from-b/CDEF). If self-correlation of the scattering signal is not omitted, the quasi-random distribution provides faster convergence compared with a true-random distribution of the scatterers, especially at higher momentum transfer. The usage of the software is demonstrated for the evaluation of scattering data of Au nanocubes with rounded edges, which were measured at the four-crystal monochromator beamline of PTB at the synchrotron radiation facility BESSY II in Berlin. The implementation is fast enough to run on a single desktop computer and perform model fits within minutes. The accuracy of the method was analyzed by comparison with analytically known form factors and verified with another implementation, the SPONGE, based on a similar principle with fewer approximations. Additionally, the SPONGE coupled to McSAS3 allows one to retrieve information on the uncertainty of the size distribution using a Monte Carlo uncertainty estimation algorithm.</abstract>
    <parentTitle language="eng">Journal of Applied Crystallography</parentTitle>
    <identifier type="doi">10.1107/S160057672200499X</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-557652</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">21.09.2022</enrichment>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>J. Deumer</author>
    <author>Brian Richard Pauw</author>
    <author>S. Marguet</author>
    <author>D. Skroblin</author>
    <author>O. Taché</author>
    <author>M. Krumrey</author>
    <author>C. Gollwitzer</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Non-spherical nanoparticles</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanoparticles</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanomaterials</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Debye scattering equation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Simulation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Data fitting</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
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    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <collection role="themenfelder" number="">Advanced Materials</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/55765/yr5077.pdf</file>
  </doc>
  <doc>
    <id>54653</id>
    <completedYear/>
    <publishedYear>2022</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>20</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>report</type>
    <publisherName>Zenodo</publisherName>
    <publisherPlace>Geneva</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Report on full algorithm sequences for nanoparticle detection and size measurement as developed on both a physical basis and by machine learning</title>
    <abstract language="eng">he main objective of the nPSize project is to improve the measurement capabilities for nanoparticle size based on both measurement methods traceable to SI units and new reference materials. Two basic approaches have been used in order to develop measurement procedures resulting in traceable results of the nanoparticle size distribution: physical modelling for the methods used in the project (TSEM, SEM, AFM and SAXS) and machine learning.&#13;
Physical modelling: In this part, the physical models associated with different shape measurements for the techniques TSEM, SEM, AFM and SAXS have been collected and further developed with the aim to simulate the resulting signal as measured by the individual methods. Uncertainties and traceability associated with each model were investigated and evaluated. In the following, the progress on these physical models is reported for each individual method.&#13;
Machine Learning modelling: The aim of this part is to use machine learning to enable automatic measurement of nanoparticle shape from expert a-priori information only. No physical model will be used as a-priori information in this task.&#13;
The accuracy and traceability of the size results obtained by each technique will be analyzed and compared with the physical modelling. A machine learning database will then be used to create automatic detection algorithms.</abstract>
    <parentTitle language="eng">Community EMPIR Project 17NRM04 nPSize (Improved traceability chain of nanoparticle size measurements)</parentTitle>
    <identifier type="doi">10.5281/zenodo.5807864</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-546531</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Vasile-Dan Hodoroaba</author>
    <author>R. Fontanges</author>
    <author>A. Delvallée</author>
    <author>J. Deumer</author>
    <author>C. Salzmann</author>
    <author>L. Crouzier</author>
    <author>C. Gollwitzer</author>
    <author>T. Klein</author>
    <author>R. Koops</author>
    <author>N. Sebaihi</author>
    <author>Brian Richard Pauw</author>
    <author>Glen Jacob Smales</author>
    <author>S. Artous</author>
    <author>O. Taché</author>
    <author>N. Feltin</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanoparticles</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Particle size distribution</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SEM</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>TSEM</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>TEM</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>AFM</value>
    </subject>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.1 Oberflächen- und Dünnschichtanalyse</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="literaturgattung" number="">Graue Literatur</collection>
    <collection role="unnumberedseries" number="">BAM Forschungsberichte ohne Nummerierung</collection>
    <collection role="themenfelder" number="">Advanced Materials</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/54653/17NRM04_D5_ReportAlgorithmsNPSize_v1.4.pdf</file>
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