The 101 files

What is in originals/ and renamed/: the format, the fields of the original names, the scheme of the new ones, and one row per scan with the facts computed from its contents. The table is computed from the files on every build; the files themselves are not on the site.

File format

Plain text, extension .xye, no header, three whitespace-separated columns per line:

2theta_deg   intensity   esd
    0.008000  0.0000000      1567.0943
    0.023000  1690.1763      412.41486
   26.999000  82.555925      3.5181567

• 2θ in degrees, step 0.001° in every file, from 0.008° or 0.009° to 26.999°.
• Intensity in counts after the beamline's reduction; the integral over the whole range is the same for every sample scan (F03), so the reduction normalised them.
• esd, the estimated standard deviation of the intensity. Zero-intensity points at the start have a large esd: the beamstop's shadow, to about 0.02° (F08).
• The only differences between files in length are one point: 20 files begin at 0.008°, 81 at 0.009° (F01, F02).

The original names

The naming scheme of the copies

Example: hc6528_400_4_Qu_1270_w0003_b0001-16530s.xye → hc6528_400_4_Qu_032_T1270C_t16530s_short.xye. The constant fields w0003_b0001 and the C suffix are not in the new names; both are in file_index.csv and in the table below. Why this scheme and what was set aside: P09.

The table, one row per scan

Long scans are tinted; row 085 is marked (F05). Columns: the elapsed seconds and the clock start; the gap to the next scan; the point count and the 2θ range; the exposure class; the median relative error above 2°; the integrated intensity in millions of counts; the maximum intensity above 1°; the crude peak count above 1°; the first twelve hex digits of the SHA-256 (the full hash is in file_index.csv).

Computed on 2026-10-23 18:21 from originals/. Start clock = 2026-06-10 18:09:48 + elapsed, which is also every file's modification time. Peaks: local maxima more than 6 esd above a 301-point rolling median, 2θ > 1°; a consistency check, not a peak search. Row 085 is marked: its relative error is far above every other scan (F05).