CovaSyn Chemistry Tools

covnmr_purity

qNMR purity with an internal standard (USP <761>), with an uncertainty budget. Needs standard_protons, analyte_protons, analyte_mw (or analyte_formula), and standard_conc_mm unless the masses are given.

NAME THE TWO SIGNALS: `standard_peak_ppm` (older name `reference_peak_ppm`)
and `analyte_peak_ppm`. A named signal that is not found within
`selection_tolerance_ppm` (0.3) is an error, never the nearest line
instead; 0.0 is a real shift (TMS). The response's `selection` block names
the regions integrated, so the number can be checked against the spectrum.

Optional `analyte_signals`, e.g. [{"ppm": 3.80, "protons": 3}, {"ppm": 1.20,
"protons": 6}], quantifies the analyte on each listed signal and reports
the signals that disagree beyond the integration uncertainty -- the usual
sign of an overlapping impurity. Give `sample_mass_mg` and
`sample_volume_ml` for a mass-based purity. `smiles` is accepted for older
callers and not used.

Traceable purity (USP <761> budget): give `analyte_mass_mg`,
`standard_mass_mg` and `standard_purity`. `purity_traceable` then holds the
mass-fraction purity, a row per input in `budget` (value, uncertainty,
share of the variance), the dominant source, and the expanded uncertainty
with its coverage factor. Inputs you gave no uncertainty for are filled
with stated defaults and listed in `assumed`. Name the standard with
`internal_standard` (e.g. "maleic_acid", "dss", "tms") to take its molar
mass and signals from the table; an unknown name is an error
(`unknown_internal_standard`), and a standard whose signals overlap an
analyte region is refused (`internal_standard_overlap`).

`system_suitability` always checks S/N, baseline, phase and relaxation;
give `t1_longest_s` and `relaxation_delay_s` (else read from the file) or
the relaxation test stays untested. A failed check is listed; it does not
withhold the number. `audit=true` adds `audit_record`, a hash-chained
record of inputs, steps and result (no electronic signature); it names
your file as `display_name`, else the file name in the URL. For ERETIC,
PULCON or a purity from integrals you already have, use
covnmr_qnmr_advanced.

Input Schema

Name	Required	Default
`path`	Yes
`audit`	No
`smiles`	No
`api_key`	No
`nucleus`	No
`solvent`	No	CDCl3
`analyte_mw`	No
`min_sn_qnmr`	No
`standard_mw`	No
`display_name`	No
`t1_longest_s`	No
`u_analyte_mw`	No
`u_balance_mg`	No
`u_standard_mw`	No
`sample_mass_mg`	No
`analyte_formula`	No
`analyte_mass_mg`	No
`analyte_protons`	No
`analyte_signals`	No
`coverage_factor`	No
`standard_purity`	No
`analyte_peak_ppm`	No
`confidence_level`	No
`sample_volume_ml`	No
`standard_conc_mm`	No
`standard_formula`	No
`standard_mass_mg`	No
`standard_protons`	No
`internal_standard`	No
`standard_peak_ppm`	No
`standard_purity_k`	No
`u_analyte_mass_mg`	No
`u_analyte_protons`	No
`u_integration_rel`	No
`u_standard_purity`	No
`acquisition_time_s`	No
`reference_peak_ppm`	No
`relaxation_delay_s`	No
`u_standard_mass_mg`	No
`u_standard_protons`	No
`selection_tolerance_ppm`	No
`integral_ratio_replicates`	No
`expanded_u_standard_purity`	No

Output Schema

Name	Required	Description	Default
`result`	Yes

Schema Changelog

Changes observed during successful MCP inspections.

Changed56 schema fields changedNov 1, 2026

addedInput schema / properties / acquisition_time_s

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "Acquisition Time S"
+}

addedInput schema / properties / analyte_formula

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

addedInput schema / properties / analyte_mass_mg

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "Analyte Mass Mg"
+}

addedInput schema / properties / analyte_mw / anyOf

Added value: +[
+  {
+    "type": "number"
+  },
+  {
+    "type": "null"
+  }
+]

addedInput schema / properties / analyte_mw / default
```
Added value: +null
```
removedInput schema / properties / analyte_mw / type
```
Removed value: -"number"
```

addedInput schema / properties / analyte_peak_ppm / anyOf

Added value: +[
+  {
+    "type": "number"
+  },
+  {
+    "type": "null"
+  }
+]

changedInput schema / properties / analyte_peak_ppm / default
```
Previous value: -0New value: +null
```
removedInput schema / properties / analyte_peak_ppm / type
```
Removed value: -"number"
```

addedInput schema / properties / analyte_protons / anyOf

Added value: +[
+  {
+    "type": "integer"
+  },
+  {
+    "type": "null"
+  }
+]

addedInput schema / properties / analyte_protons / default
```
Added value: +null
```
removedInput schema / properties / analyte_protons / type
```
Removed value: -"integer"
```

addedInput schema / properties / audit

Added value: +{
+  "anyOf": [
+    {
+      "type": "boolean"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "Audit"
+}

addedInput schema / properties / confidence_level

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "Confidence Level"
+}

addedInput schema / properties / coverage_factor

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "Coverage Factor"
+}

addedInput schema / properties / display_name

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

addedInput schema / properties / expanded_u_standard_purity

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "Expanded U Standard Purity"
+}

addedInput schema / properties / integral_ratio_replicates

Added value: +{
+  "anyOf": [
+    {
+      "items": {
+        "type": "number"
+      },
+      "type": "array"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "Integral Ratio Replicates"
+}

addedInput schema / properties / internal_standard

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

addedInput schema / properties / min_sn_qnmr

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "Min Sn Qnmr"
+}

addedInput schema / properties / nucleus

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

addedInput schema / properties / reference_peak_ppm / anyOf

Added value: +[
+  {
+    "type": "number"
+  },
+  {
+    "type": "null"
+  }
+]

changedInput schema / properties / reference_peak_ppm / default
```
Previous value: -0New value: +null
```
removedInput schema / properties / reference_peak_ppm / type
```
Removed value: -"number"
```

addedInput schema / properties / relaxation_delay_s

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "Relaxation Delay S"
+}

addedInput schema / properties / sample_mass_mg

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "Sample Mass Mg"
+}

addedInput schema / properties / sample_volume_ml

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "Sample Volume Ml"
+}

addedInput schema / properties / selection_tolerance_ppm

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "Selection Tolerance Ppm"
+}

addedInput schema / properties / smiles / default
```
Added value: +""
```

addedInput schema / properties / standard_conc_mm / anyOf

Added value: +[
+  {
+    "type": "number"
+  },
+  {
+    "type": "null"
+  }
+]

addedInput schema / properties / standard_conc_mm / default
```
Added value: +null
```
removedInput schema / properties / standard_conc_mm / type
```
Removed value: -"number"
```

addedInput schema / properties / standard_formula

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

addedInput schema / properties / standard_mass_mg

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "Standard Mass Mg"
+}

addedInput schema / properties / standard_mw

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "Standard Mw"
+}

addedInput schema / properties / standard_peak_ppm / anyOf

Added value: +[
+  {
+    "type": "number"
+  },
+  {
+    "type": "null"
+  }
+]

changedInput schema / properties / standard_peak_ppm / default
```
Previous value: -0New value: +null
```
removedInput schema / properties / standard_peak_ppm / type
```
Removed value: -"number"
```

addedInput schema / properties / standard_protons / anyOf

Added value: +[
+  {
+    "type": "integer"
+  },
+  {
+    "type": "null"
+  }
+]

addedInput schema / properties / standard_protons / default
```
Added value: +null
```
removedInput schema / properties / standard_protons / type
```
Removed value: -"integer"
```

addedInput schema / properties / standard_purity / anyOf

Added value: +[
+  {
+    "type": "number"
+  },
+  {
+    "type": "null"
+  }
+]

changedInput schema / properties / standard_purity / default
```
Previous value: -1New value: +null
```
removedInput schema / properties / standard_purity / type
```
Removed value: -"number"
```

addedInput schema / properties / standard_purity_k

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "Standard Purity K"
+}

addedInput schema / properties / t1_longest_s

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "T1 Longest S"
+}

addedInput schema / properties / u_analyte_mass_mg

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "U Analyte Mass Mg"
+}

addedInput schema / properties / u_analyte_mw

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "U Analyte Mw"
+}

addedInput schema / properties / u_analyte_protons

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "U Analyte Protons"
+}

addedInput schema / properties / u_balance_mg

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "U Balance Mg"
+}

addedInput schema / properties / u_integration_rel

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "U Integration Rel"
+}

addedInput schema / properties / u_standard_mass_mg

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "U Standard Mass Mg"
+}

addedInput schema / properties / u_standard_mw

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "U Standard Mw"
+}

addedInput schema / properties / u_standard_protons

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "U Standard Protons"
+}

addedInput schema / properties / u_standard_purity

Added value: +{
+  "anyOf": [
+    {
+      "type": "number"
+    },
+    {
+      "type": "null"
+    }
+  ],
+  "default": null,
+  "title": "U Standard Purity"
+}

changedInput schema / required

Previous value: -[
-  "path",
-  "smiles",
-  "standard_conc_mm",
-  "standard_protons",
-  "analyte_protons",
-  "analyte_mw"
-]New value: +[
+  "path"
+]

First observedOct 9, 2026

TDQS

A4.4/5.0

Behavior4/5

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

With no annotations, the description carries the full burden and does well: it discloses hard error conditions (signal not found, unknown_internal_standard, internal_standard_overlap), states that system_suitability failures are reported but do not withhold the number, and warns that audit_record is hash-chained but not an electronic signature. What it omits is operational context — whether api_key implies a remote/paid service, and what auth or rate limits apply.

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?

Roughly 350 words, but nearly all of it is load-bearing for a 43-parameter tool, and the minimum viable call (path + two named peaks + standard quantity) is front-loaded. Some param lists are prose-dense and could be tightened, but there is no filler.

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?

An output schema exists, so return values need no exposition; the description still points at the key response blocks (selection, budget, assumed, purity_traceable, audit_record) so the agent knows how to verify results. For a complex multi-mode tool it covers each mode — basic, multi-signal, mass-based, traceable, audit — and names when another tool applies.

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

Parameters3/5

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

Schema description coverage is 0% across 43 parameters, so the description must compensate. It explains the critical workflow parameters well (standard/analyte protons, mw/formula, conc, peak ppm names, selection_tolerance_ppm default 0.3, analyte_signals shape), but roughly half the surface is untouched: nucleus, solvent, min_sn_qnmr, acquisition_time_s, integral_ratio_replicates, coverage_factor, confidence_level, standard_purity_k, expanded_u_standard_purity, and the ten u_* uncertainty inputs are only obliquely implied by the 'assumed defaults' sentence.

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?

Opens with a specific verb+resource: qNMR purity by internal standard per USP <761> with an uncertainty budget. It explicitly separates itself from the sibling covnmr_qnmr_advanced (ERETIC, PULCON, pre-computed integrals), so an agent can route without opening either schema.

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?

The description names the alternative tool and the exact condition that selects it. It also gives conditional guidance: give sample_mass_mg/sample_volume_ml for mass-based purity, give the three masses plus standard_purity for a traceable budget, and use covnmr_qnmr_advanced otherwise.

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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