covnmr_elucidate
De-novo structure proposal from peak lists alone -- no candidate SMILES needed.
`experiments_json` is a JSON object keyed by nucleus, e.g.
{"1H": [{"ppm": 1.18, "num_protons": 3, "multiplicity": "t"}, ...],
"13C": [{"ppm": 18.0, "multiplicity": "CH3"}]}.
Give `molecular_formula` when you have it from HRMS. Without one the search is
unconstrained and much weaker -- measured on a toluene peak set, the correct
structure does not reach rank 1.
Measured limits, so you do not spend credits discovering them: candidates are
assembled from a fragment library and capped at two fragments each, so fused
ring systems are not reachable (naphthalene returns zero candidates) and
three-fragment targets return a wrong top hit (paracetamol). It has been
exercised on synthetic peak lists, not yet on measured spectra.
Scoring follows `nucleus`. If that nucleus is absent from `experiments_json`
another one is substituted rather than failing, and the response says so in
`nucleus_scored` / `nucleus_source` / `nucleus_warning`.
Input Schema
TableJSON Schema
| Name | Required | Description | Default |
|---|---|---|---|
| api_key | No | ||
| nucleus | No | 1H | |
| solvent | No | CDCl3 | |
| tolerance_ppm | No | ||
| max_candidates | No | ||
| experiments_json | Yes | ||
| molecular_formula | No |
Output Schema
TableJSON Schema
| Name | Required | Description | Default |
|---|---|---|---|
| result | Yes |