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- Bengtsson, Viktor E. G., 1989-
(författare)
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Crystal Structure Determination by 3D Electron Diffraction — New Software for Facilitating Data Processing
- 2022
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Licentiatavhandling (övrigt vetenskapligt/konstnärligt)abstract
- Three-Dimensional Electron Diffraction (3DED) is a useful technique for determining crystal structures from very small crystals (hundreds of \si{\nano\meter} or less). Examples of such crystals are zeolites, metal-organic frameworks (MOFs), pharmaceuticals, and proteins. Knowledge of the structure is useful for understanding and potentially changing how the material or substance functions. This thesis includes the structure determination of the MOFs CAU-42 and CAU-45 as well as the development of the software \emph{Scipion-ED} in response to challenges during the processing of 3DED data from the two MOFs. Both MOFs displayed correlated disorder, where disorder in one part of the structure influences the configuration of disorder in nearby parts. The influence of the solvent during synthesis on the final structured is also discussed. The development and design of the software \emph{Scipion-ED} is described. It is a graphical user interface based on \emph{scipion-pyworkflow} for workflow-centric data processing. The described implementation includes the foundation for using \emph{Scipion} to process 3DED data, as well as a plugin for processing with \emph{DIALS}. Approaches are also described for extending the software to use \emph{XDS} or other programs.
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| 2. |
- Bengtsson, Viktor E. G., 1989-, et al.
(författare)
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Scipion-ED : a graphical user interface for batch processing and analysis of 3D ED/MicroED data
- 2022
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Ingår i: Journal of applied crystallography. - : International Union of Crystallography (IUCr). - 0021-8898 .- 1600-5767. ; 55:3, s. 638-646
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Tidskriftsartikel (refereegranskat)abstract
- Three-dimensional electron diffraction (3D ED)/microcrystal electron diffraction (MicroED) techniques are gaining in popularity. However, the data processing often does not fit existing graphical user interface software, instead requiring the use of the terminal or scripting. Scipion-ED, described in this article, provides a graphical user interface and extendable framework for processing of 3D ED/MicroED data. An illustrative project is described, in which multiple 3D ED/MicroED data sets collected on tetragonal lysozyme were processed with DIALS through the Scipion-ED interface. The ability to resolve unmodelled features in the electrostatic potential map was compared between three strategies for merging data sets.
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