Data Organization

• set_id is a numeric identifier (e.g., 218281, 218386)
• Example: REFL_218281_combined_data_auto.txt

Partial data

REFL_{set_id}_{part_id}_{run_id}_partial.txt

• set_id — identifier for the measurement set (usually the first run_id of the set)
• part_id — runs from 1 to 3 (three angular settings that together cover the full Q range)
• run_id — the individual run number for that part
• All parts with the same set_id belong together
• Example: REFL_218281_1_218281_partial.txt, REFL_218281_2_218282_partial.txt, REFL_218281_3_218283_partial.txt

Column Format

All reflectometry data files (both combined and partial) have 4 columns:

Partial data files have a 1-line header (skipped with skiprows=1). Combined data files have no header.

A reflectivity curve is plotted as R vs Q, with dR as error bars, typically on a log-log scale.

Configuration

Edit config.ini to set data paths:

[paths]
results_dir = results
combined_data_dir = data/combined
partial_data_dir = data/partial
reports_dir = reports
combined_data_template = REFL_{set_id}_combined_data_auto.txt

The combined_data_template uses {set_id} as a placeholder that tools replace with the actual set ID.

Discovering Available Data

# List all available data files (combined + partial)
analyzer-tools --show-data

This scans the configured data directories and lists all recognized data files with their set IDs.

Key Concepts

• A set is a complete reflectivity measurement, identified by set_id
• A set is built from parts (typically 3) measured at different angular settings to cover different Q ranges
• Parts overlap in Q — the overlap quality can be checked with the assess-partial tool (see the partial-assessment skill)
• After verifying overlap quality, parts are combined into a single reflectivity curve