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Summary

The Summary section represents the final step in the data processing workflow. It involves generating a summary report that consolidates the results of the diffraction data analysis, providing a comprehensive overview of the model refinement process and its outcomes.

Contents of the Summary Report

The summary report includes key details such as:

  • Final refined model parameters – Optimized crystallographic and instrumental parameters.
  • Goodness-of-fit indicators – Metrics such as R-factors, chi-square (χ²), and residuals.
  • Graphical representation – Visualization of experimental vs. calculated diffraction patterns.
  • Background and peak analysis – Final background subtraction and peak fitting details.
  • Uncertainty estimates – Error margins and confidence intervals for refined parameters.
  • Data provenance – Information on input data sources, calculation engines, and refinement history.

Exporting the Summary Report

EasyDiffraction allows exporting the summary report in various formats for further analysis and documentation:

  • Human-readable text format (.txt)
  • CIF format (.cif) for integration with crystallographic databases
  • PDF format (.pdf) for easy sharing and publication

Viewing the Summary Report in EasyDiffraction

Users can view the summary directly within EasyDiffraction’s interface or programmatically retrieve it using the Python API:

# Generate and print the summary report
print(job.summary_report())

This command will display a structured summary of the analysis results, including model parameters, fit statistics, and data visualizations.