CovaSyn Chemistry Tools

covnmr_impurity

Impurity profiling + ICH Q3C(R8) residual-solvent screen of a spectrum.

The NMR solvent the file declares wins over `solvent`. Residual solvents
are named by chemical shift for lines the compound (`smiles`) 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`.
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, so a clean result can be read correctly. A nucleus with
no tables returns status "error" (`unsupported_nucleus`).

Input Schema

Name	Required	Default
`path`	Yes
`smiles`	No
`api_key`	No
`nucleus`	No
`solvent`	No	CDCl3
`dose_g_per_day`	No

Output Schema

Name	Required	Description	Default
`result`	Yes

Schema Changelog

Changes observed during successful MCP inspections.

Changed1 schema field changedNov 1, 2026

addedInput schema / properties / nucleus

Added value: +{
+  "default": "",
+  "title": "Nucleus",
+  "type": "string"
+}

First observedOct 9, 2026

TDQS

A4.2/5.0

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 the solvent-precedence rule, that the screen gives limits rather than pass/fail, how ambiguous lines are reported, the default dose and dose_source behavior, the COVERAGE limitation, and the unsupported_nucleus error. These are meaningful behavioral traits beyond the schema.

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

Conciseness5/5

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

The purpose is front-loaded in the first sentence, followed by compact, information-dense behavioral notes. There is no filler; each sentence adds operational context for a complex tool.

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

Completeness5/5

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

Given that an output schema exists, the description does not need to enumerate return fields, yet it still explains key outputs such as ambiguous, alternatives, dose_source, and coverage. For a six-parameter analysis tool with no annotations, it supplies enough behavioral and semantic context to call the tool correctly.

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

Parameters4/5

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

Schema description coverage is 0%, so the description must add meaning. It explains the important non-obvious parameters: solvent precedence, the role of smiles in explaining lines, dose_g_per_day defaulting to 10 g/day, and nucleus unsupported behavior. It does not explain path or api_key, but those are generic and less critical to domain use.

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

Purpose4/5

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

The description states a specific verb and resource: impurity profiling plus an ICH Q3C(R8) residual-solvent screen of a spectrum. It is clear what the tool does, but it does not explicitly distinguish itself from the sibling tool covnmr_purity or explain when to choose one over the other.

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

Usage Guidelines3/5

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

Usage is implied by the purpose and by behavior notes such as the default dose fallback and unsupported-nucleus error. However, there is no explicit when-to-use guidance, no when-not-to-use guidance, and no named alternatives among siblings.

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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