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CovaSyn Chemistry Tools

covnmr_identify

Identify a spectrum against a curated reference set: 7 qNMR standards + 32 common impurities/solvents (39 entries total) -- not a general or natural-product compound database. Good for confirming a known standard or a common impurity; it will not identify an unknown natural product or a novel structure.

Nucleus coverage differs and the response states it in `nucleus_coverage`.
1H: all 39 entries, 7 solvents. 13C: 30 of the 32 impurities, CDCl3 and
DMSO-d6 only (Fulmer et al., Organometallics 2010, 29, 2176-2179, on the
77.16 scale); the 7 qNMR standards carry no 13C. A nucleus with no
reference data returns status "error" (`unsupported_nucleus`).

Read the top score, not the ranking: a random 8-peak carbon list averages
0.24 against its best entry and has reached 0.625, while every compound
that IS in the table self-matches at 0.800 or better. Only a score near 1.0
is an identification; anything lower is the nearest neighbour in a
39-compound table. To test a structure you already suspect, use
covnmr_verify; to choose between suspects, covnmr_rank_candidates.

Input Schema

NameRequiredDescriptionDefault
pathYes
api_keyNo
nucleusNo
solventNoCDCl3
tolerance_ppmNo
max_candidatesNo

Output Schema

NameRequiredDescriptionDefault
resultYes

Schema Changelog

Changes observed during successful MCP inspections.

  1. Changed1 schema field changed
    • addedInput schema / properties / tolerance_ppm
      Added value: +{
      +  "anyOf": [
      +    {
      +      "type": "number"
      +    },
      +    {
      +      "type": "null"
      +    }
      +  ],
      +  "default": null,
      +  "title": "Tolerance Ppm"
      +}
  2. First observed

TDQS

A4.3/5.0
Behavior5/5

Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?

With no annotations, the description carries the full burden and does so well: it discloses nucleus-dependent coverage (1H full, 13C only 30 entries in CDCl3/DMSO-d6, standards carry no 13C), the error path (`unsupported_nucleus` on a nucleus with no data), and the crucial score-interpretation behaviour (self-match >= 0.800, random carbon lists average 0.24 and reach 0.625). This is exactly the operational context structured fields cannot convey.

Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.

Conciseness4/5

Is the description appropriately sized, front-loaded, and free of redundancy?

Front-loaded with purpose and scope, then coverage, then scoring semantics — a sound ordering with no filler. It runs long across three blocks, and the Fulmer citation plus exact self-match numbers are dense, but each block carries decision-relevant information rather than restating the name.

Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.

Completeness3/5

Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?

An output schema exists, so return values (including `nucleus_coverage`) need not be described, and the interpretive guidance is unusually complete. However, for a tool whose only required argument is an input file path, failing to state the accepted spectrum format or the auth requirement implied by `api_key` leaves a real gap before an agent can call it successfully.

Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.

Parameters2/5

Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?

Schema description coverage is 0% across 6 parameters, so the description must compensate and largely does not. It clarifies nucleus coverage and solvent constraints indirectly, but never explains the required `path` parameter's accepted format (peak list, JCAMP, raw string?), nor what `tolerance_ppm`, `max_candidates`, or `api_key` mean or how defaults behave. The single most important parameter, the input spectrum, is left undefined.

Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.

Purpose5/5

Does the description clearly state what the tool does and how it differs from similar tools?

States a specific verb and resource (identify a spectrum against a curated reference set) and immediately bounds the scope: 39 entries, 7 qNMR standards, 32 impurities/solvents. It explicitly distinguishes itself from a general or natural-product database, so an agent knows exactly what class of problem this solves.

Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.

Usage Guidelines5/5

Does the description explain when to use this tool, when not to, or what alternatives exist?

Gives explicit when-to-use (confirming a known standard or common impurity), explicit when-not (unknown natural products, novel structures), and names both alternatives with the condition that selects each: covnmr_verify to test a suspected structure, covnmr_rank_candidates to choose between suspects.

Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.

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