Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Automated serial rotation electron diffraction combined with cluster analysis: an efficient multi-crystal workflow for structure determination
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).ORCID iD: 0000-0002-4327-6424
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).ORCID iD: 0000-0001-6748-6656
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).ORCID iD: 0000-0001-6748-6656
(English)In: IUCrJ, ISSN 0972-6918, E-ISSN 2052-2525Article in journal (Refereed) Submitted
Keywords [en]
Serial crystallography, automated data collection, hierarchical cluster analysis, structure determination, electron diffraction, microED
National Category
Inorganic Chemistry
Research subject
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:su:diva-168148OAI: oai:DiVA.org:su-168148DiVA, id: diva2:1306091
Funder
Swedish Research Council, 2017-04321Knut and Alice Wallenberg Foundation, 2012.0112Available from: 2019-04-23 Created: 2019-04-23 Last updated: 2019-04-23Bibliographically approved
In thesis
1. Development of rotation electron diffraction as a fully automated and accurate method for structure determination
Open this publication in new window or tab >>Development of rotation electron diffraction as a fully automated and accurate method for structure determination
2019 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Over the past decade, electron diffraction methods have aroused more and more interest for micro-crystal structure determination. Compared to traditional X-ray diffraction, electron diffraction breaks the size limitation of the crystals studied, but at the same time it also suffers from much stronger dynamical effects. While X-ray crystallography has been almost thoroughly developed, electron crystallography is still under active development. To be able to perform electron diffraction experiments, adequate skills for using a TEM are usually required, which makes ED experiments less accessible to average users than X-ray diffraction. Moreover, the relatively poor data statistics from ED data prevented electron crystallography from being widely accepted in the crystallography community.

The thesis focused on both application and method development of continuous rotation electron diffraction (cRED) technique. The cRED method was first applied to a beam sensitive metal-organic framework sample, Co-CAU-36, and the structure was determined and refined within one working day. More importantly, the guest molecules in the pores were also located using only electron diffraction data. To facilitate general users to perform cRED data collection for useful data, software was developed to automate the overall data collection procedure. Through combination of hierarchical cluster analysis tools, the automatically collected data showed comparable quality to those from recent publications, and thus were useful for structure determination and even phase identification. To deal with dynamical refinement for ED data, a frame orientation refinement algorithm was designed to calculate accurate frame orientations for rotation data. Accuracy for the method was validated and compared to an existing software, and the behavior of TEM goniometer was studied by applying the method to an experimental data set.

Place, publisher, year, edition, pages
Department of Materials and Environmental Chemistry (MMK), Stockholm University, 2019. p. 81
Keywords
electron crystallography, structure determination, structure refinement, metal-organic framework, guest molecules, software development, automation, hierarchical cluster analyses, high-throughput data processing, data merging, frame orientations, least-squares optimization, data processing, TEM goniometer
National Category
Inorganic Chemistry
Research subject
Inorganic Chemistry
Identifiers
urn:nbn:se:su:diva-168157 (URN)978-91-7797-646-2 (ISBN)978-91-7797-647-9 (ISBN)
Public defence
2019-06-10, Magnélisalen, Kemiska övningslaboratoriet, Svante Arrhenius väg 16 B, Stockholm, 13:00 (English)
Opponent
Supervisors
Note

At the time of the doctoral defense, the following papers were unpublished and had a status as follows: Paper 2: Submitted. Paper 4: Manuscript. Paper 5: Manuscript.

Available from: 2019-05-16 Created: 2019-04-23 Last updated: 2019-05-08Bibliographically approved

Open Access in DiVA

No full text in DiVA

Search in DiVA

By author/editor
Wang, BinZou, XiaodongSmeets, Stef
By organisation
Department of Materials and Environmental Chemistry (MMK)
In the same journal
IUCrJ
Inorganic Chemistry

Search outside of DiVA

GoogleGoogle Scholar

urn-nbn

Altmetric score

urn-nbn
Total: 82 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf