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Working with Excel results

DiffractScout exports a complete result bundle and an optional results.xlsx. The workbook is a presentation of the calculated results: cell formatting does not round the stored numbers or change the scientific definitions. The English data-sheet headers still match their CSV counterparts.

Start with the result overview

The overview brings together the number of analyzed phases and reflections, diagnostic counts, calculation conditions, and links to the detailed worksheets. Use the diagnostics link when a run contains warnings or failed inputs; a partially successful run can still contain usable phase results.

Laboratory views add Chinese labels and the 推荐峰表 and 使用说明 sheets. With laboratory views disabled, the canonical English sheets remain available.

Result overview for the synthetic offline example

Find and compare reflections

  1. Open 推荐峰表 or Peaks and filter the phase-name column.
  2. Sort normalized_intensity descending, or rank_by_intensity ascending, to find the strongest calculated reflections in that phase.
  3. Compare two_theta_deg at the experimental wavelength. When comparing different wavelengths, use d_spacing_A instead.
  4. Expand grouped detail columns for source hashes, intensity definitions, and additional metadata.

The header and phase-identification columns remain visible while scrolling. Column-group colors distinguish identity, Miller indices, geometry, intensity, and elasticity. Alternating row shading and consistent numeric formats help track a reflection across the table. Intensity bars use the existing 0–100 phase-relative scale; they do not measure phase fraction or make intensities quantitatively comparable between phases. Percent columns already contain values from 0 to 100 and are displayed without multiplying them by 100 again.

Blank scientific values remain blank. For example, a missing directional modulus is not zero: inspect elastic_status and elastic_note for the reason. The full field definitions are in SCHEMA_ALIASES.md.

Keep an editable copy

The original bundle is an integrity-checked record. In the desktop interface:

  • Preview Excel opens a temporary copy outside the result bundle.
  • Save Excel as creates a permanent, editable copy at the location you choose.
  • Result folder opens the complete bundle, including CSV, diagnostics, provenance, and the manifest.

Use Save Excel as for notes, filtering, or a workbook you intend to share. Opening or editing a separate copy keeps Excel lock files and user edits out of the verified bundle. If a preview was changed and saved, the application retains it instead of deleting those changes on exit.

For a direct command-line Excel export:

diffractscout quick-export path/to/sample.cif -o outputs/sample.xlsx
diffractscout verify outputs/sample_bundle

This creates both sample.xlsx and sample_bundle/results.xlsx. The .xlsx shortcut requires Excel output; use a directory output with --no-excel for a CSV-only bundle. Existing output needs explicit --overwrite authorization. If publishing the separate Excel copy fails, the error identifies the retained bundle workbook so that the calculation does not need to be repeated.

Automation and large tables

Use named worksheets or the CSV files in scripts rather than relying on the active worksheet, visible columns, or display precision. Grouped columns keep their original data and headers. The Summary sheet remains a two-column key / value table.

The workbook uses the existing conservative limit of 900,000 data rows per table. When a table exceeds that limit, its sheet contains an explicit omission notice and the complete CSV remains in the bundle. Printed overview pages are intended for a readable summary; use the full tables or CSV for detailed work.