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fix(timsseek): correct obs_mobility unit + refit supersimpleprediction#66

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jspaezp merged 2 commits into
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fix/mobility-error-unit
Jul 18, 2026
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fix(timsseek): correct obs_mobility unit + refit supersimpleprediction#66
jspaezp merged 2 commits into
mainfrom
fix/mobility-error-unit

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@jspaezp jspaezp commented Jul 18, 2026

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jspaezp added 2 commits July 18, 2026 08:44
obs_mobility was computed by adding the percent-of-ref mobility error
back to ref_mobility, giving values biased ~50% high. avg_delta_mobs now
converts pct -> absolute via ref_mobility/100 before feeding the
collector, so obs_mob = ref + abs_delta is dimensionally correct.
delta_ms1_ms2_mobility likewise switched to absolute 1/k0 units.

Side cleanups in offsets.rs:
- weighted_ms1 NaN gate was checking mz_error_ppm only, poisoning the
  mobility accumulator (or dropping valid mobility) on mismatched NaNs.
  Now gates each dimension independently.
- magic .take(3) on FRAGMENT_TOP_N=7 named as FRAGMENT_OBS_MOB_TOP_N.
- renamed shadow mz/mob in with_sorted_offsets to ms1_mob/ms2_mob.

supersimpleprediction refit on hela_iccoff_gt20peps (34k IDs, holdout
MAPE 1.36% vs prior 1.83% claim) using scripts/refit_mobility.py.
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jspaezp merged commit 05b448c into main Jul 18, 2026
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