Polymorph_Screening_NIR_FTIR

URS & FS — User Requirements and Functional Specification

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

• • Correlation with reference spectrum of form: ≥0.99
• • Specificity (difference from nearest form): >0.05
• • Presence and position of key spectral peaks
• • Different polymorphs have different physicochemical properties (solubility, melting point, stability).
• • Regulators (FDA, EMA) require strict control of polymorphic purity as it is a Critical Quality Attribute (CQA).
• • IR spectroscopy (FTIR) and Near-Infrared spectroscopy (NIR) are rapid, non-destructive methods for form identification.
• • Lumex InfraLUM instruments allow express analysis of raw materials and finished products.
• • Correlation ≥0.99 ensures high similarity to the reference standard of the form.
• • Difference from the nearest form (Specificity Delta) must be sufficient to exclude misidentification.
• • Amorphous phase often has broader and less intense peaks, reducing correlation with crystalline reference.
• • Quantitative assessment of impurity form content requires calibration model (PLS/PCR), not just qualitative screening.
• • Rapid screening of polymorphic purity.
• • Assessment of identification specificity.
• • Support for FTIR and NIR spectrometer data.
• • Correlation to Expected Form: >= 0.99
• • Specificity Delta: > 0.05

URS — User Requirements Specification

input.csv contract

BatchNumber,ExpectedForm,CorrExpected,CorrNeighbor,KeyPeakPos,KeyPeakInt
API-POLY-2026-001,Form_I,0.998,0.850,1650.0,0.8
API-POLY-2026-002,Form_II,0.995,0.920,1665.0,0.75
API-FAIL-MIX-003,Form_I,0.950,0.940,1650.0,0.6

FS — Functional Specification

Example output.json

{
  "utilityId": "polymorph-screening-nir-ftir",
  "utilityName": "Polymorph_Screening_NIR_FTIR",
  "overallStatus": "PASS|WARNING|FAIL",
  "sourceFile": "input.csv",
  "checks": [
    {
      "parameter": "BatchNumber",
      "value": "API-POLY-2026-001",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result"
    },
    {
      "parameter": "ExpectedForm",
      "value": "Form_I",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result"
    },
    {
      "parameter": "CorrExpected",
      "value": "0.998",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result"
    },
    {
      "parameter": "CorrNeighbor",
      "value": "0.850",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result"
    },
    {
      "parameter": "KeyPeakPos",
      "value": "1650.0",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result"
    },
    {
      "parameter": "KeyPeakInt",
      "value": "0.8",
      "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.