Assess partial reflectometry data overlap quality before combining. USE FOR: checking whether partial curves (parts) from different angular settings are consistent, diagnosing data quality issues, generating quality reports. DO NOT USE FOR: fitting combined data (see fitting skill) or understanding data layout (see data-organization skill).
Before analyzing combined reflectivity data, verify that the partial curves (typically 3 parts measured at different angles) are consistent in their overlap regions. Poor overlap indicates potential issues with normalization, alignment, or sample changes during measurement.
assess-partial <SET_ID>
Examples:
assess-partial 218281
assess-partial 218386 --data-dir data/partial --output-dir reports
| Option | Default | Description |
|---|
SET_ID | (required) | Numeric identifier for the measurement set |
--data-dir | from config.ini | Directory containing partial data files |
--output-dir | from config.ini | Directory for report output |
REFL_{SET_ID}_*_partial.txt in the data directory$$\chi^2 = \frac{1}{N}\sum_i \frac{(R_1(Q_i) - R_2^{\text{interp}}(Q_i))^2}{\sigma_1(Q_i)^2 + \sigma_2^{\text{interp}}(Q_i)^2}$$
where $R_2^{\text{interp}}$ is interpolated onto the Q points of part 1.
| χ² overlap | Assessment | Meaning |
|---|---|---|
| < 1.5 | Good | Parts are consistent — safe to combine |
| 1.5 – 3.0 | Acceptable | Minor discrepancies — review plot for systematic trends |
| > 3.0 | Poor | Significant mismatch — investigate before combining |
| File | Location | Contents |
|---|---|---|
report_{SET_ID}.md | {output_dir}/ | Markdown report with overlap chi-squared metrics |
reflectivity_curve_{SET_ID}.svg | {output_dir}/ | Plot of all partial curves |
A typical report section:
## Partial Data Assessment: 218281
- Number of parts: 3
- Overlap 1-2: χ² = 0.87 (good)
- Overlap 2-3: χ² = 1.23 (good)
- Overall quality: good
SET_IDREFL_{SET_ID}_{PART_ID}_{RUN_ID}_partial.txt