CE_Chiral_Separation_Checker

URS & FS — User Requirements and Functional Specification

This document describes the controlled interface, user requirements and functional behaviour of CE_Chiral_Separation_Checker. 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

• • Enantiomeric Excess (EE): ≥99.0%
• • Impurity Enantiomer Content: ≤0.5%
• • Resolution between peaks (Rs): ≥1.5
• • Migration time difference: >0.1 min
• Exceeding impurity enantiomer limit → reduced activity or drug toxicity.
• • Often only one enantiomer has therapeutic activity, while the other may be inactive or toxic (e.g., thalidomide case).
• • Capillary Electrophoresis (CE) with chiral selectors (cyclodextrins, macrolides) is a powerful tool for enantiomer separation.
• • The method is highly efficient, requires small sample volumes and consumables.
• • Enantiomeric purity control is mandatory for registration of most new chiral drugs (ICH Q6A).
• • Enantiomeric Excess (EE) ≥99.0% — standard requirement for high-purity substances.
• • Resolution (Rs) ≥1.5 ensures baseline peak separation, necessary for accurate quantification.
• • Buffer composition (pH, cyclodextrin concentration) critically affects selectivity and must be strictly controlled.
• • Capillary temperature affects buffer viscosity and migration time; thermostating is required.
• • Calculation of Enantiomeric Excess (EE) and impurity percentage.
• • Separation quality control (Resolution).
• • Support for CE methods with chiral selectors.

URS — User Requirements Specification

input.csv contract

BatchNumber,MainArea,ImpurityArea,TimeMain,TimeImpurity,Resolution
CHIRAL-CE-2026-001,1000000,2000,12.5,13.8,2.5
CHIRAL-CE-2026-002,950000,5000,12.4,13.7,2.3
CHIRAL-FAIL-2026-003,900000,50000,12.5,12.6,0.8

FS — Functional Specification

Example output.json

{
  "utilityId": "ce-chiral-separation-checker",
  "utilityName": "CE_Chiral_Separation_Checker",
  "overallStatus": "PASS|WARNING|FAIL",
  "sourceFile": "input.csv",
  "checks": [
    {
      "parameter": "BatchNumber",
      "value": "CHIRAL-CE-2026-001",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result"
    },
    {
      "parameter": "MainArea",
      "value": "1000000",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result"
    },
    {
      "parameter": "ImpurityArea",
      "value": "2000",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result"
    },
    {
      "parameter": "TimeMain",
      "value": "12.5",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result"
    },
    {
      "parameter": "TimeImpurity",
      "value": "13.8",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result"
    },
    {
      "parameter": "Resolution",
      "value": "2.5",
      "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.