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parse_analysis_file

Extract structured peak data from LCMS and NMR PDF reports, returning retention times, masses, chemical shifts, and integrations for species identification or characterization.

Instructions

Parse an LCMS or NMR analysis PDF to extract peaks and data.

Supports Waters LCMS reports and MestReNova NMR PDFs. Returns structured peak data for LCMS species identification or NMR characterisation.

This module is under active development. If unavailable, the tool returns a graceful error rather than crashing.

Args: pdf_path: Path to an LCMS or NMR PDF report. output_path: If given, write the parsed data as JSON to this file and return {ok, output_path, size} instead of the full dict.

Returns: For LCMS: dict with retention_times, peak_areas, masses, UV traces. For NMR: dict with chemical_shifts, multiplicities, integrations. When output_path is provided, returns {ok, output_path, size}. Returns {ok: False, error: "..."} if module unavailable or parse fails.

Safety override: Parse an analysis file and atomically publish verified JSON.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
pdf_pathYes
output_pathNo
Behavior4/5

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

With no annotations, the description carries full burden. It discloses that the module is under active development, returns a graceful error if unavailable, and describes both success and failure return shapes. It also explains the optional output_path behavior. While it does not explicitly state side effects (like being read-only), the overall behavior is well documented.

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

Conciseness3/5

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

The description is well-structured with clear sections (Args, Returns), but it is somewhat verbose and includes a suspicious 'Safety override' line that seems out of place and adds noise. It could be tightened without losing essential information.

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

Completeness4/5

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

The description covers the input types, both types of output (LCMS and NMR), optional output_path behavior, error handling, and the fact that it's under development. It lists key output keys (retention_times, chemical_shifts, etc.), providing a clear picture. Missing details like file size limits or dependencies are minor for a parsing tool of this nature.

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 coverage is 0%, so the description must compensate. The 'Args' section explains pdf_path as the path to an LCMS or NMR PDF report and output_path as an optional destination for JSON output with a specific return format. This adds meaningful information beyond the property names, effectively compensating for the schema's lack of descriptions.

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?

The description starts with a clear, specific action: 'Parse an LCMS or NMR analysis PDF to extract peaks and data.' It names the input format (Waters LCMS, MestReNova NMR) and the intended output (structured peak data for species identification or characterization). This clearly distinguishes it from siblings like parse_reaction (reaction files) and analyze_lcms_series (likely for series analysis).

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?

It provides context by stating it supports Waters LCMS reports and MestReNova NMR PDFs, implying when to use it. However, it does not explicitly compare against alternative tools or state when NOT to use it. The 'Safety override' line is disconnected and does not clarify usage. Since it lacks explicit alternatives, it only merits a 3.

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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