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
| Name | Required | Description | Default |
|---|---|---|---|
| path | Yes | ||
| smiles | No | ||
| api_key | No | ||
| solvent | No | CDCl3 | |
| dose_g_per_day | No |
Output Schema
TableJSON Schema
| Name | Required | Description | Default |
|---|---|---|---|
| result | Yes |