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CovaSyn Chemistry Tools

covnmr_multi_analyze

Consolidated assignment across several experiments of a KNOWN molecule.

Give every spectrum you have of one compound and get one answer: a
combined assignment, per-experiment summaries, publication NMR strings, and
the atoms nothing could be assigned to. All eight slots the underlying
function reads are offered here, including DEPT-135/DEPT-90 and COSY.

Supply a DEPT-135 TOGETHER WITH a plain 13C whenever you have both -- the
quaternary carbons are derivable only from the difference between them.

Without 2D, each 1D list is scored against its own nucleus: a 1H+13C or
1H+APT pair assigns both elements, one row per atom. Every H and C atom is
accounted for once - assigned, in `unassigned_atoms` with a reason, or, when
no peak list of its nucleus was measured, counted in
`atoms_without_a_peak_list`. `experiments_used` lists the files that loaded,
`experiments_failed` those that did not, and `assignment_table_note` says
why an element you supplied got no list (a file that did not load, or a DEPT
without a 13C/APT).

The verdict (`sudoku_result.verdict`) is the most cautious of the
per-nucleus verdicts, each read from that spectrum's decoy-calibrated
evidence (`sudoku_result.evidence_per_nucleus`), so adding a spectrum never
raises it; with HSQC/HMBC the correlations steer the assignment but the
evidence is that of the 1D lists. A crowded 1H spectrum often cannot decide
("inconclusive") and then holds a carbon "match" at "inconclusive" or
"possible match". `match_score` is coverage and decides nothing.

Bounded: `max_rows` (500) caps `unassigned_atoms` and the `unassigned_peaks`
inside `sudoku_result`; the exact counts are reported.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
smilesYes
api_keyNo
path_1hNo
solventNoCDCl3
max_rowsNo
path_13cNo
path_aptNo
field_mhzNo
path_cosyNo
path_hmbcNo
path_hsqcNo
path_dept90No
path_dept135No
tolerance_ppmNo

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault
resultYes

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observed

TDQS

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