Content area

Abstract

Bayesian Conditional Probability (BayCoN) plots provide an empirical means to classify systematic errors in single-crystal diffraction experiments based on weighted residuals. Using a set of 314 structures from IUCrData, four recurring error types are identified and illustrated as follows: (i) incorrect standard uncertainties of observed intensities, (ii) intensity and significance cut-offs, (iii) cases where weak observed intensities exceed calculated ones, like with incomplete absorption correction, and (iv) cases where they are systematically smaller. Only eleven data sets showed uniform BayCoN plots. The analysis focuses on how the residual distribution reveals and categorizes systematic errors; the impact on model parameters and their uncertainties is not addressed in this work. The proposed classification is intended to assist crystallographers in improving experimental accuracy by recognizing characteristic residual patterns.

Details

1009240
Title
BayCoN Plots and Systematic Errors in Single-Crystal Diffraction Experiments
Author
Publication title
Crystals; Basel
Volume
15
Issue
12
First page
1014
Number of pages
52
Publication year
2025
Publication date
2025
Publisher
MDPI AG
Place of publication
Basel
Country of publication
Switzerland
Publication subject
e-ISSN
20734352
Source type
Scholarly Journal
Language of publication
English
Document type
Journal Article
Publication history
 
 
Online publication date
2025-11-25
Milestone dates
2025-10-17 (Received); 2025-11-16 (Accepted)
Publication history
 
 
   First posting date
25 Nov 2025
ProQuest document ID
3286270675
Document URL
https://www.proquest.com/scholarly-journals/baycon-plots-systematic-errors-single-crystal/docview/3286270675/se-2?accountid=208611
Copyright
© 2025 by the author. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.
Last updated
2025-12-24
Database
ProQuest One Academic