Computational methods for automated center determination in electron diffraction patterns.
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| Title: | Computational methods for automated center determination in electron diffraction patterns. |
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| Authors: | Sikorova, Pavlina1,2 (AUTHOR), Slouf, Miroslav3 (AUTHOR), Molnar, Tomas4 (AUTHOR), Krzyzanek, Vladislav1 (AUTHOR) krzyzanek@isibrno.cz |
| Source: | Journal of Applied Crystallography. Jun2026, Vol. 59 Issue 3, p845-857. 13p. |
| Subjects: | Electron diffraction, Diffraction patterns, Detection algorithms, Image processing, Image registration, Hough transforms |
| Abstract: | Accurate center detection in electron diffraction patterns is critical for all subsequent processing of experimental diffractograms. This study presents and compares several automated approaches – maximum intensity detection, phase cross‐correlation, autocorrelation‐based detection, pseudo‐Voigt profile fitting and Hough‐transform‐based detection – applied to both polycrystalline diffractograms with characteristic diffraction rings and single‐crystal diffractograms showing discrete diffraction spots. The methods were evaluated in terms of accuracy, robustness, speed, preprocessing requirements and applicability across diverse materials that produce a variety of diffraction patterns. Our findings provide practical guidance for selecting center detection techniques in automated diffractogram processing workflows, thus facilitating improved data quality and reliability in crystallographic analyses. Phase cross‐correlation has been proven to deliver high performance consistently on polycrystalline diffractograms with diffraction rings, while pseudo‐Voigt profile fitting is best suited to monocrystal‐like diffractograms with discrete diffraction spots. All the above‐mentioned algorithms have been implemented in the recent version of our open‐source Python package EDIFF, which now offers a user‐friendly, flexible and fully automated solution for center detection in diffractograms. These algorithms determine the center of the individual two‐dimensional diffraction patterns, while the processing of complete three‐dimensional electron diffraction or four‐dimensional scanning transmission electron microscopy datasets often includes accurate center determination as part of structure refinement workflows. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Applied Crystallography is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 194204559 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Computational methods for automated center determination in electron diffraction patterns. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Sikorova%2C+Pavlina%22">Sikorova, Pavlina</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Slouf%2C+Miroslav%22">Slouf, Miroslav</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Molnar%2C+Tomas%22">Molnar, Tomas</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Krzyzanek%2C+Vladislav%22">Krzyzanek, Vladislav</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> krzyzanek@isibrno.cz</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Applied+Crystallography%22">Journal of Applied Crystallography</searchLink>. Jun2026, Vol. 59 Issue 3, p845-857. 13p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Electron+diffraction%22">Electron diffraction</searchLink><br /><searchLink fieldCode="DE" term="%22Diffraction+patterns%22">Diffraction patterns</searchLink><br /><searchLink fieldCode="DE" term="%22Detection+algorithms%22">Detection algorithms</searchLink><br /><searchLink fieldCode="DE" term="%22Image+processing%22">Image processing</searchLink><br /><searchLink fieldCode="DE" term="%22Image+registration%22">Image registration</searchLink><br /><searchLink fieldCode="DE" term="%22Hough+transforms%22">Hough transforms</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Accurate center detection in electron diffraction patterns is critical for all subsequent processing of experimental diffractograms. This study presents and compares several automated approaches – maximum intensity detection, phase cross‐correlation, autocorrelation‐based detection, pseudo‐Voigt profile fitting and Hough‐transform‐based detection – applied to both polycrystalline diffractograms with characteristic diffraction rings and single‐crystal diffractograms showing discrete diffraction spots. The methods were evaluated in terms of accuracy, robustness, speed, preprocessing requirements and applicability across diverse materials that produce a variety of diffraction patterns. Our findings provide practical guidance for selecting center detection techniques in automated diffractogram processing workflows, thus facilitating improved data quality and reliability in crystallographic analyses. Phase cross‐correlation has been proven to deliver high performance consistently on polycrystalline diffractograms with diffraction rings, while pseudo‐Voigt profile fitting is best suited to monocrystal‐like diffractograms with discrete diffraction spots. All the above‐mentioned algorithms have been implemented in the recent version of our open‐source Python package EDIFF, which now offers a user‐friendly, flexible and fully automated solution for center detection in diffractograms. These algorithms determine the center of the individual two‐dimensional diffraction patterns, while the processing of complete three‐dimensional electron diffraction or four‐dimensional scanning transmission electron microscopy datasets often includes accurate center determination as part of structure refinement workflows. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Applied Crystallography is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1107/S1600576726002384 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 13 StartPage: 845 Subjects: – SubjectFull: Electron diffraction Type: general – SubjectFull: Diffraction patterns Type: general – SubjectFull: Detection algorithms Type: general – SubjectFull: Image processing Type: general – SubjectFull: Image registration Type: general – SubjectFull: Hough transforms Type: general Titles: – TitleFull: Computational methods for automated center determination in electron diffraction patterns. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Sikorova, Pavlina – PersonEntity: Name: NameFull: Slouf, Miroslav – PersonEntity: Name: NameFull: Molnar, Tomas – PersonEntity: Name: NameFull: Krzyzanek, Vladislav IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 06 Text: Jun2026 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 00218898 Numbering: – Type: volume Value: 59 – Type: issue Value: 3 Titles: – TitleFull: Journal of Applied Crystallography Type: main |
| ResultId | 1 |
