fix(craft): improve multiplet quantitation accuracy - #66
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Summary
Improve CRAFT multiplet quantitation accuracy for Bruker FIDs with digital-filter group delay and non-Lorentzian signal shapes.
Problem
CRAFT treated retained Bruker samples as if their time coordinates still started at the original raw point index. This reintroduced the removed digital-filter delay, causing amplitude extrapolation error and a frequency‑dependent first‑order phase ramp.
The default limit of seven model components per fit window was also insufficient for broader, non‑Lorentzian multiplets. On the ethylbenzene ¹H reference data, the methyl‑to‑methylene ratio was 1.226889 instead of the expected 1.5.
Changes
Results
For the ethylbenzene ¹H reference regions:
CRAFT model components remain mathematical damped‑exponential terms and do not necessarily correspond one‑to‑one with visible multiplet lines.
Validation
npm run buildfromdocs/cargo pr-checkAll checks passed.