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fix(craft): improve multiplet quantitation accuracy - #66

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nmrtist merged 1 commit into
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fix/craft-quantitation-precision
Aug 26, 2026
Merged

fix(craft): improve multiplet quantitation accuracy#66
nmrtist merged 1 commit into
mainfrom
fix/craft-quantitation-precision

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@nmrtist

@nmrtist nmrtist commented Aug 26, 2026

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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

  • Use the physical FID time origin after subtracting the acquisition group delay during:
    • band mixing
    • time‑domain fitting
    • residual reconstruction
  • Increase the default model components limit per fit window from 7 to 15.
  • Add regression coverage for:
    • fractional group‑delay amplitude and phase recovery
    • multiplet quantitation requiring more than seven model terms
  • Update the English and Simplified Chinese CRAFT documentation.

Results

For the ethylbenzene ¹H reference regions:

  • Before: 1.226889
  • After: 1.511513
  • Expected: 1.5
  • Relative error: reduced from 18.21% to 0.77%

CRAFT model components remain mathematical damped‑exponential terms and do not necessarily correspond one‑to‑one with visible multiplet lines.

Validation

  • npm run build from docs/
  • cargo pr-check

All checks passed.

@nmrtist
nmrtist merged commit 5bf4e18 into main Aug 26, 2026
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@nmrtist
nmrtist deleted the fix/craft-quantitation-precision branch August 26, 2026 05:25
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