qNMR Quantification
qNMR Quantification documents how MolTrace turns integrated NMR evidence into quantitative outputs that can be reviewed, approved, and exported.
Outline
Section titled “Outline”- Select internal or external reference strategy.
- Review integration regions and excluded peaks.
- Confirm concentration, purity, and uncertainty outputs.
- Attach the quantitative result to a report.
- Preserve the source FID archive and review decisions in the audit trail.
Quantitative region integration
Section titled “Quantitative region integration”The moltrace.spectroscopy.integration module exposes three production integration methods behind a single dispatcher and a typed endpoint. All three operate on a processed spectrum and a set of classified peaks plus one or more user-defined regions; each method returns, per region, the integral value, its normalised ratio, a confidence, and provenance indices back into the peak list.
| Method | What it computes | When to use |
|---|---|---|
| Sum | Trapezoidal area over the window. | Clean, well-separated regions with no solvent or impurity overlap. |
| Edited Sum (default) | Trapezoidal area with a proportional-by-height subtraction of overlapping solvent and impurity peaks. | The default for reviewer workflows — robust to typical residual solvent and impurity contamination. |
| Peaks | The sum of the fitted compound peak areas inside the region. | Crowded regions where peak fitting from the GSD pipeline is more trustworthy than baseline-bounded trapezoidal area. |
Reference accuracy
Section titled “Reference accuracy”On synthetic spectra with known impurity area fractions of 5 % / 10 % / 25 %, Edited Sum recovers the true compound integral within 1 %. This is the headline accuracy claim qNMR reviewers can rely on for routine impurity-aware integration.
Endpoint surface
Section titled “Endpoint surface”POST /spectrum/analyze/integration carries the spectrum arrays, classified peaks, one or more regions, and a method selector. The response carries one entry per region with value, ratio, confidence, and the source-peak indices that contributed. Each call emits a spectrum.analyze_integration audit event so quantitative reviews remain reconstructible end-to-end. (v0.7.7, 2026-05-31)