FTIRIdentityQualityChecker

FTIR Identity Quality Checker — Substance Identification by IR Spectroscopy

ℹ️  Utility checks critical parameters of IR spectral identification (Ph. Eur. 2.2.24 / USP <854>):
   • Hit Quality Index (HQI / Correlation): ≥0.95
   • Identification: Matched material name must strictly equal expected material
   • Specificity: Difference between best and second-best match >0.05
   • Peak Shift: ≤2.0 cm-1

⚠️  CRITICAL: Low HQI (<0.95) or name mismatch → BATCH REJECTION!
   Risk of using wrong raw material or counterfeit.

Usage:
 FTIRIdentityQualityChecker.exe                            → demo mode (console output)
 FTIRIdentityQualityChecker.exe input.csv output.json      → evaluate your data

Input format:
BatchNumber,ExpectedMaterial,CorrelationIndex,MatchedMaterial,SecondBestCorrelation,KeyPeakShift

Example:
 FTIR-API-2026-001,Paracetamol,0.995,Paracetamol,0.820,0.5

— WHY IS THIS NEEDED?
IR spectroscopy is the primary method for identification ("fingerprint") in pharmaceutical analysis.
• Allows reliable distinction of chemically similar substances (polymorphs, hydrates, isomers).
• Rapid, non-destructive method ideal for incoming warehouse control.
• Using spectral libraries automates the process and reduces operator error risk.
• Compliance with GMP and pharmacopoeial requirements for raw material identification.

⚠️  CRITICAL:
• HQI ≥0.95 — standard threshold for confident identification of pure substances.
• Strict name matching (Expected == Matched) eliminates method selection error risk.
• Control of difference with second-best match (Specificity Delta) ensures spectrum uniqueness.
• Peak shifts may indicate polymorphic form change or presence of impurities.

Key features:
• Automatic check of spectrum compliance with library reference.
• Specificity and peak position control.
• Integration with warehouse management systems and LIMS.

Critical parameters:
• Correlation Index (HQI): >= 0.95
• Name Match: True
• Specificity Delta: > 0.05
• Peak Shift: <= 2.0 cm-1

💡 Usage tips:
1. Regularly update spectral library by adding references from different suppliers.
2. For ATR method, ensure tight contact of sample with crystal.
3. Clean instrument window before each measurement.
4. If HQI is low, visually inspect sample and repeat measurement.
5. Use this utility for primary screening; confirm results with other methods if in doubt.

⚠️ Note: IR method is sensitive to sample physical state (particle size, polymorphic form). Ensure reference spectra in library are obtained for the same physical form as tested raw material.