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covnmr_impurity

Impurity profiling + ICH Q3C(R8) residual-solvent screen of a 1H spectrum.

The NMR solvent the file declares wins over `solvent`. Residual solvents are
named by chemical shift for lines the compound does not explain; the screen
does not quantify them, so it gives limits, not pass/fail. Each identified
line lists every solvent within tolerance (`ambiguous`, `alternatives`), its
ICH class, and `limit_ppm_at_dose`: Class 1 fixed (Table 1), Class 2 scaled by
dose (Option 2), Class 3 at 50 mg/day. Without `dose_g_per_day` the Option 1
dose of 10 g/day is used and `dose_source` says so. `coverage` names the Q3C
solvents this NMR solvent cannot screen for and lines hidden under the
solvent residual or water signal, so a clean result can be read correctly.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
pathYes
smilesNo
api_keyNo
solventNoCDCl3
dose_g_per_dayNo

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault
resultYes

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observed

TDQS

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