{
  "prereg": "docs/prereg/2026-09-23_sigma_commercial_fluids.md",
  "runs": {
    "pentane": [
      {
        "label": "prereg0923_pentane_298K_s11",
        "status": "completed",
        "seed": 11,
        "sigma_reported_mNm": 10.77,
        "sigma_from_raw_mNm": 11.608,
        "raw_matches_reported": false,
        "sigma_mNm": 11.607566311688313,
        "sigma_exact_avg_mNm": 10.77
      },
      {
        "label": "prereg0923_pentane_298K_s12",
        "status": "completed",
        "seed": 12,
        "sigma_reported_mNm": 12.81,
        "sigma_from_raw_mNm": 12.71,
        "raw_matches_reported": false,
        "sigma_mNm": 12.710454935664336,
        "sigma_exact_avg_mNm": 12.81
      },
      {
        "label": "prereg0923_pentane_298K_s13",
        "status": "completed",
        "seed": 13,
        "sigma_reported_mNm": 10.23,
        "sigma_from_raw_mNm": 4.713,
        "raw_matches_reported": false,
        "sigma_mNm": 4.7129004909090915,
        "sigma_exact_avg_mNm": 10.23
      }
    ],
    "novec7100": [
      {
        "label": "prereg0923_novec7100_298K_s11",
        "status": "completed",
        "seed": 11,
        "sigma_reported_mNm": 16.75,
        "sigma_from_raw_mNm": 13.267,
        "raw_matches_reported": false,
        "sigma_mNm": 13.267234800849147,
        "sigma_exact_avg_mNm": 16.75
      },
      {
        "label": "prereg0923_novec7100_298K_s12",
        "status": "completed",
        "seed": 12,
        "sigma_reported_mNm": 18.44,
        "sigma_from_raw_mNm": 20.24,
        "raw_matches_reported": false,
        "sigma_mNm": 20.239880499999998,
        "sigma_exact_avg_mNm": 18.44
      },
      {
        "label": "prereg0923_novec7100_298K_s13",
        "status": "completed",
        "seed": 13,
        "sigma_reported_mNm": 22.93,
        "sigma_from_raw_mNm": 22.066,
        "raw_matches_reported": false,
        "sigma_mNm": 22.06625472047956,
        "sigma_exact_avg_mNm": 22.93
      }
    ],
    "fc72_nC6F14": [
      {
        "label": "prereg0923_fc72_nC6F14_298K_s11",
        "status": "completed",
        "seed": 11,
        "sigma_reported_mNm": 14.09,
        "sigma_from_raw_mNm": 11.686,
        "raw_matches_reported": false,
        "sigma_mNm": 11.68632482467533,
        "sigma_exact_avg_mNm": 14.09
      },
      {
        "label": "prereg0923_fc72_nC6F14_298K_s12",
        "status": "completed",
        "seed": 12,
        "sigma_reported_mNm": 19.39,
        "sigma_from_raw_mNm": 20.859,
        "raw_matches_reported": false,
        "sigma_mNm": 20.858788130819185,
        "sigma_exact_avg_mNm": 19.39
      },
      {
        "label": "prereg0923_fc72_nC6F14_298K_s13",
        "status": "completed",
        "seed": 13,
        "sigma_reported_mNm": 6.25,
        "sigma_from_raw_mNm": 7.366,
        "raw_matches_reported": false,
        "sigma_mNm": 7.3659709196803265,
        "sigma_exact_avg_mNm": 6.25
      }
    ],
    "hfo1336mzzZ": [
      {
        "label": "prereg0923_hfo1336mzzZ_298K_s11",
        "status": "completed",
        "seed": 11,
        "sigma_reported_mNm": 22.97,
        "sigma_from_raw_mNm": 24.176,
        "raw_matches_reported": false,
        "sigma_mNm": 24.176271930569424,
        "sigma_exact_avg_mNm": 22.97
      },
      {
        "label": "prereg0923_hfo1336mzzZ_298K_s12",
        "status": "completed",
        "seed": 12,
        "sigma_reported_mNm": 20.4,
        "sigma_from_raw_mNm": 16.754,
        "raw_matches_reported": false,
        "sigma_mNm": 16.75413550609396,
        "sigma_exact_avg_mNm": 20.4
      },
      {
        "label": "prereg0923_hfo1336mzzZ_298K_s13",
        "status": "completed",
        "seed": 13,
        "sigma_reported_mNm": 22.67,
        "sigma_from_raw_mNm": 14.21,
        "raw_matches_reported": false,
        "sigma_mNm": 14.210331249150864,
        "sigma_exact_avg_mNm": 22.67
      }
    ]
  },
  "control_verdicts": {
    "pentane": "FAIL"
  },
  "graded_verdicts": {
    "novec7100": "FAIL",
    "fc72_nC6F14": "FAIL",
    "hfo1336mzzZ": "FAIL"
  },
  "rows": [
    {
      "fluid": "pentane",
      "role": "control (pipeline reproducibility)",
      "mean_mNm": 9.677,
      "sem_mNm": 2.502,
      "bar": "11.38 \u00b1 1.5",
      "verdict": "FAIL",
      "secondary_exact_avg_mean_mNm": 11.27,
      "secondary_would_pass": true
    },
    {
      "fluid": "novec7100",
      "product": "3M Novec 7100",
      "role": "graded (third party)",
      "mean_mNm": 18.524,
      "sem_mNm": 2.681,
      "published_mNm": 13.6,
      "rel_err": 0.3621,
      "bar": "within \u00b115%",
      "verdict": "FAIL",
      "note": "instrument not reproducing (control did not PASS)",
      "secondary_exact_avg_mean_mNm": 19.373,
      "secondary_rel_err": 0.4245
    },
    {
      "fluid": "fc72_nC6F14",
      "product": "3M Fluorinert FC-72 (as n-perfluorohexane)",
      "role": "graded (third party)",
      "mean_mNm": 13.304,
      "sem_mNm": 3.978,
      "published_mNm": 10.0,
      "rel_err": 0.3304,
      "bar": "within \u00b115%",
      "verdict": "FAIL",
      "note": "instrument not reproducing (control did not PASS)",
      "secondary_exact_avg_mean_mNm": 13.243,
      "secondary_rel_err": 0.3243
    },
    {
      "fluid": "hfo1336mzzZ",
      "product": "Chemours Opteon SF33 (HFO-1336mzz-Z)",
      "role": "graded (third party)",
      "mean_mNm": 18.38,
      "sem_mNm": 2.99,
      "published_mNm": 13.0,
      "rel_err": 0.4139,
      "bar": "within \u00b115%",
      "verdict": "FAIL",
      "note": "instrument not reproducing (control did not PASS)",
      "secondary_exact_avg_mean_mNm": 22.013,
      "secondary_rel_err": 0.6933
    }
  ],
  "density_diagnostic": {
    "novec7100": {
      "md_density_kgm3": [
        844.1,
        743.6,
        801.0
      ],
      "published_kgm3": 1520.0,
      "mean_rel_err": -0.476
    },
    "fc72_nC6F14": {
      "md_density_kgm3": [
        650.0,
        674.1,
        723.7
      ],
      "published_kgm3": 1680.0,
      "mean_rel_err": -0.594
    },
    "hfo1336mzzZ": {
      "md_density_kgm3": [
        1106.7,
        883.8,
        1034.2
      ],
      "published_kgm3": 1370.0,
      "mean_rel_err": -0.264
    }
  },
  "density_diagnostic_note": "Not pre-registered, added after the runs: the NPT stage starts every box at 550 kg/m3 and runs 0.5 ns, which left these fluorinated liquids far below their published density; a likely cause of the high surface tensions, not a proven one.",
  "summary": {
    "control": {
      "pentane": "FAIL"
    },
    "graded_pass": 0,
    "graded_n": 3
  }
}