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CovaSyn Chemistry Tools

covnmr_verify

Verify: does this NMR spectrum match the expected structure? Returns a verdict, the evidence it was read from, and per-atom assignments.

READ `verdict` AND `evidence`, NOT `match_score`. `verdict` ("match" /
"possible match" / "inconclusive" / "no match") comes from decoy-calibrated
evidence: `evidence.z` (how much better the structure's own predicted shifts
fit the peaks than the same shifts displaced at random), the share of the
spectrum it leaves unexplained, and thresholds set on decoy structures
(`evidence.verdict_calibration`: thresholds, `decoy_exceedance`,
`verdict_reason`). `match_score` is coverage (`match_score_basis`), kept for
existing readers: it rose with the number of peaks and called 31-41% of
constitutional isomers a match on busy 13C lists and every alkane a match on
a real 1H spectrum. A structure with fewer predicted signals than any
calibrated one (about 10 carbons / 6 proton signals) gets "inconclusive";
19F and 31P have no error model and are always "inconclusive".

Omit `tolerance_ppm` and the assignment window follows the nucleus:
1H 0.3 ppm, 13C 3.0, 19F 8.0, 31P 5.0. The evidence does not use it.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
pathYes
smilesYes
api_keyNo
nucleusNo
solventNoCDCl3
tolerance_ppmNo

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault
resultYes

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observed

TDQS

Score is being calculated.

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