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
| Name | Required | Description | Default |
|---|---|---|---|
| pdf_path | Yes | ||
| output_path | No |