AAS_Catalyst_Residues_Pd_Pt_Rh

URS & FS — User Requirements and Functional Specification

This document describes the controlled interface, user requirements and functional behaviour of AAS_Catalyst_Residues_Pd_Pt_Rh. The utility is intended for automated verification of laboratory, pharmacopoeial, analytical or manufacturing QC parameters using input.csv and producing a structured output.json result.

Domain limits and critical parameters

• • Palladium (Pd): ≤10.0 ppm
• • Platinum (Pt): ≤10.0 ppm
• • Rhodium (Rh): ≤10.0 ppm
• • PGM Sum (Pd+Pt+Rh): ≤10.0 ppm
• ⚠️ CRITICAL: Exceeding limits → toxicity and drug registration failure!
• • They have high catalytic activity but also human toxicity.
• • ICH Q3D guideline and pharmacopoeias (USP <232>, Ph. Eur. 5.20) set strict Permitted Daily Exposure (PDE) limits.
• • Atomic Absorption Spectrometry (AAS) on Lumex MGA-1000 allows precise determination of trace amounts of these metals.
• • Control is necessary at the substance purification stage and in the final API.
• • Palladium (Pd) is the most common contaminant due to the popularity of cross-coupling reactions.
• • Platinum (Pt) and Rhodium (Rh) are also frequently used in hydrogenation and other processes.
• • The total limit (10 ppm) is conservative and often applied to parenteral products. For oral forms, limits may be higher (e.g., up to 100 ppm for Pd in some cases), but always require justification.
• • Sample preparation must include complete mineralization (microwave digestion) to dissolve metals.
• • Control of three main platinum group metals.
• • Check of individual and total content.
• • Compliance with ICH Q3D and USP <232> requirements.

URS — User Requirements Specification

input.csv contract

BatchNumber,Pd_ppm,Pt_ppm,Rh_ppm,Sum_ppm
API-CAT-2026-001,2.5,0.5,0.1,3.1
API-CAT-2026-002,8.0,1.0,0.5,9.5
API-FAIL-2026-003,12.0,0.5,0.1,12.6

FS — Functional Specification

Example output.json

{
  "utilityId": "aas-catalyst-residues-pd-pt-rh",
  "utilityName": "AAS_Catalyst_Residues_Pd_Pt_Rh",
  "overallStatus": "PASS|WARNING|FAIL",
  "sourceFile": "input.csv",
  "checks": [
    {
      "parameter": "BatchNumber",
      "value": "API-CAT-2026-001",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result"
    },
    {
      "parameter": "Pd_ppm",
      "value": "2.5",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result"
    },
    {
      "parameter": "Pt_ppm",
      "value": "0.5",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result"
    },
    {
      "parameter": "Rh_ppm",
      "value": "0.1",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result"
    },
    {
      "parameter": "Sum_ppm",
      "value": "3.1",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result"
    }
  ],
  "criticalFindings": [],
  "warnings": [],
  "generatedFor": "QA/QC review and LIMS integration"
}

Traceability matrix

OQ/PQ test scenarios

QA/QC and change control

• Do not rename columns without updating the validator, documentation and test set.
• Retain input.csv, output.json, executable version, documentation and checksum.
• Before production use, perform IQ/OQ/PQ or equivalent CSV/CSA verification.
• Critical limits must be verified against the approved specification, local SOPs and registration dossier.