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Updates in SASfit for fitting analytical expressions and numerical models to small-angle scattering patterns

  • Small-angle scattering is an increasingly common method for characterizing particle ensembles in a wide variety of sample types and for diverse areas of application. SASfit has been one of the most comprehensive and flexible curve-fitting programs for decades, with many specialized tools for various fields. Here, a selection of enhancements and additions to the SASfit program are presented that may be of great benefit to interested and advanced users alike: (a) further development of the technical basis of the program, such as new numerical algorithms currently in use, a continuous integration practice for automated building and packaging of the software, and upgrades on the plug-in system for easier adoption by third-party developers; (b) a selection of new form factors for anisotropic scattering patterns and updates to existing form factors to account for multiple scattering effects; (c) a new type of a very flexible distribution called metalog [Keelin (2016). Decis. Anal. 13,Small-angle scattering is an increasingly common method for characterizing particle ensembles in a wide variety of sample types and for diverse areas of application. SASfit has been one of the most comprehensive and flexible curve-fitting programs for decades, with many specialized tools for various fields. Here, a selection of enhancements and additions to the SASfit program are presented that may be of great benefit to interested and advanced users alike: (a) further development of the technical basis of the program, such as new numerical algorithms currently in use, a continuous integration practice for automated building and packaging of the software, and upgrades on the plug-in system for easier adoption by third-party developers; (b) a selection of new form factors for anisotropic scattering patterns and updates to existing form factors to account for multiple scattering effects; (c) a new type of a very flexible distribution called metalog [Keelin (2016). Decis. Anal. 13, 243–277], and regularization techniques such as the expectation-maximization method [Dempster et al. (1977). J. R. Stat. Soc. Ser. B (Methodological), 39, 1–22; Richardson (1972) J. Opt. Soc. Am. 62, 55; Lucy (1974). Astron. J. 79, 745; Lucy (1994). Astron. Astrophys. 289, 983–994], which is compared with fits of analytical size distributions via the non-linear least-squares method; and (d) new structure factors, especially for ordered nano- and meso-scaled material systems, as well as the Ornstein–Zernike solver for numerical determination of particle interactions and the resulting structure factor when no analytical solution is available, with the aim of incorporating its effects into the small-angle scattering intensity model used for fitting with SASfit.zeige mehrzeige weniger

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Metadaten
Autor*innen:J. KohlbrecherORCiD, Ingo BreßlerORCiD
Dokumenttyp:Zeitschriftenartikel
Veröffentlichungsform:Verlagsliteratur
Sprache:Englisch
Titel des übergeordneten Werkes (Englisch):Journal of applied crystallography
Jahr der Erstveröffentlichung:2022
Organisationseinheit der BAM:6 Materialchemie
6 Materialchemie / 6.5 Synthese und Streuverfahren nanostrukturierter Materialien
Veröffentlichende Institution:Bundesanstalt für Materialforschung und -prüfung (BAM)
Herausgeber (Institution):International Union of Crystallography
Verlag:Wiley-Blackwell
Verlagsort:Oxford
Jahrgang/Band:55
Ausgabe/Heft:6
Erste Seite:1677
Letzte Seite:1688
DDC-Klassifikation:Naturwissenschaften und Mathematik / Chemie / Analytische Chemie
Freie Schlagwörter:Numerical models; Regularization; SANS; SAXS; Small-angle scattering; Structure factors
Themenfelder/Aktivitätsfelder der BAM:Chemie und Prozesstechnik
DOI:10.1107/S1600576722009037
URN:urn:nbn:de:kobv:b43-565069
ISSN:0021-8898
ISSN:1600-5767
Zugehöriger Identifikator:https://opus4.kobv.de/opus4-bam/frontdoor/index/index/docId/57913
Verfügbarkeit des Dokuments:Datei für die Öffentlichkeit verfügbar ("Open Access")
Lizenz (Deutsch):License LogoCreative Commons - CC BY - Namensnennung 4.0 International
Datum der Freischaltung:12.12.2022
Referierte Publikation:Ja
Datum der Eintragung als referierte Publikation:02.01.2023
Schriftenreihen ohne Nummerierung:Wissenschaftliche Artikel der BAM
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