Purpose

Define user requirements for a standalone FUZKK utility that accepts laboratory CSV data, evaluates the records using limits embedded in code, and produces LabWare-compatible JSON.

Scope

The utility is intended for preliminary QC/QA review, integration testing, LIMS/LabWare flow and evidence-trail preparation. Final release decisions remain under the laboratory's validated procedure and responsible personnel.

Users

QC analyst, QA reviewer, CSV/validation engineer, LIMS/LabWare integration engineer, responsible laboratory specialist.

User requirements

1. The utility shall run without arguments and print its self-description, a built-in input.csv example from GetDemoData(), and demo evaluation for the embedded records.
2. The utility shall run with two arguments: input.csv output.json.
3. The utility shall not read input.csv and shall not write output.json when started without arguments.
4. CSV numeric values shall be parsed using CultureInfo.InvariantCulture.
5. Output shall be generated as LabWare-compatible JSON with Header, Samples, Results, Status, StatusCode, ErrorMessage, Description and DescriptionEN.
6. For PASS records, ErrorMessage shall be an empty string.
7. Embedded limits shall follow this priority: Ph. Eur. → British Pharmacopoeia / UK implementation → EAEU / regional requirements → EMA/ICH/EU guidance → USP fallback.
8. If an exact monograph is not known, strict standard API limits are used where applicable: assay 98–102%, total impurities ≤1.0%, individual impurity ≤0.5%.
9. For biologics and mAb-like products, aggregation, sterility and endotoxin checks shall be included where relevant to the utility purpose.
10. If a parameter may arrive in different units, the unit shall be represented as a separate input field or explicitly reflected in the input.csv field name.

Input CSV

BatchNumber,ProductName,Main_Peak_Percent,Penicilloic_Acid_Percent,Polymer_Impurities_Percent,Other_Impurities_Percent,Specific_Rotation,pH_Value,Moisture_Percent,Min_Assay_Percent,Max_Penicilloic_Percent
INT-6APA-2026-001,6-APA,99.2,0.2,0.1,0.5,285.0,5.5,0.4,98.0,0.5
INT-7ACA-2026-001,7-ACA,98.5,0.3,0.2,1.0,150.0,4.8,0.6,98.0,0.5
INT-6APA-2026-002,6-APA (Degraded),95.0,1.5,0.8,2.7,270.0,5.0,1.2,98.0,0.5

input.csv fields

Utility description

6-APA/7-ACA Intermediate Purity Checker — 6-APA/7-ACA Intermediate Purity Analyzer

6-APA/7-ACA Intermediate Purity Checker — 6-APA/7-ACA Intermediate Purity Analyzer

ℹ️ Utility controls quality of cores for semi-synthesis:
• Main substance content (≥98%)
• Penicilloic acid (≤0.5%)
• Polymer impurities (≤0.5%)
• Specific rotation and moisture

⚠️ CRITICAL: Penicilloic acid and polymers cause allergies!
Core purity determines quality of entire antibiotic series.

Usage:
6APA7ACAIntermediatePurityChecker.exe → demo mode (console output)
6APA7ACAIntermediatePurityChecker.exe input.csv output.json → evaluate your data

Input format:
BatchNumber,ProductName,Main_Peak_Percent,Penicilloic_Acid_Percent,Polymer_Impurities_Percent,Other_Impurities_Percent,Specific_Rotation,pH_Value,Moisture_Percent,Min_Assay_Percent,Max_Penicilloic_Percent

Example:
INT-6APA-2026-001,6-APA,99.2,0.2,0.1,0.5,285.0,5.5,0.4,98.0,0.5

— WHY IS THIS NEEDED?
Intermediate control is critical for antibiotic manufacturers (Shyndec, Sinopharm, CSPC):
• 6-APA and 7-ACA are key building blocks for amoxicillin, ampicillin, cephalexin
• Impurities in core are difficult to remove at final product purification stage
• Penicilloic acid forms upon beta-lactam ring hydrolysis and is a strong allergen
• Polymer impurities cause severe anaphylactic reactions
• China and India produce over 80% of global volume of these intermediates

⚠️ CRITICAL:
• Main substance content ≥98% — guarantee of acylation reaction yield
• Penicilloic acid ≤0.5% — strict safety limit
• Polymers ≤0.5% — control of storage and drying conditions
• Specific rotation — marker of optical purity and absence of racemization
• Moisture ≤1.0% — prevention of further hydrolysis during storage

Key features:
• Specific control of beta-lactam degradation products
• Allergic reaction risk assessment by impurity profile
• Physicochemical parameter control (rotation, pH)
• Support for ChP (Chinese Pharmacopoeia) and USP standards

Critical parameters:
• Assay: ≥98%
• Penicilloic Acid: ≤0.5%
• Polymers: ≤0.5%
• Moisture: ≤1.0%

💡 Usage tips:
1. Use freshly prepared solutions for HPLC as 6-APA is unstable in solution
2. Control column and eluent temperature for better penicilloic acid separation
3. For polymers, use gel permeation chromatography (GPC) if required
4. Compare specific rotation with reference standard for each batch
5. Store intermediates in dry cool place to minimize hydrolysis

⚠️ Note: Unlike finished dosage forms where impurities are regulated in micrograms, in intermediates they may reach percentages, but their impact on final product is multiplied. The utility helps ensure high quality raw material for entire semi-synthesis chain.

Traceability and limitations

• The URS is used as the source document for functional specification, CSV review and later validation work.
• This document does not replace an approved pharmacopoeial monograph, validated analytical method or internal product specification.
• For product-specific limits, the approved customer specification takes priority.

The functional specification describes the behaviour of the standalone FUZKK console utility, input-data format, evaluation algorithm and output JSON structure.

Functional flow

1. Main() checks the number of arguments.
2. If no arguments are provided: PrintHello() prints the description and built-in input.csv example, then RunDemoEvaluation() executes Evaluate() over GetDemoData() and prints demo JSON.
3. If two arguments are provided: RunWithFiles(input.csv, output.json) reads CSV, evaluates each record and writes LabWare-compatible JSON.
4. LoadData() uses CultureInfo.InvariantCulture and shall not be called in no-arguments mode.
5. Evaluate() returns a named tuple with BatchNumber, ProductName, Parameters, CriticalFailCount, WarningCount, Recommendation and RecommendationEN.
6. GetIssues() builds messages for ErrorMessage in WARNING/FAIL cases.

Evaluation rules

• PASS: CriticalFailCount = 0 and WarningCount = 0.
• WARNING: CriticalFailCount = 0 and WarningCount > 0.
• FAIL: CriticalFailCount > 0.
• ERROR: exception during reading or processing.
• ErrorMessage remains empty for PASS.
• Limits are embedded in Program.cs; no external limit configuration is required.

Input and fields

BatchNumber,ProductName,Main_Peak_Percent,Penicilloic_Acid_Percent,Polymer_Impurities_Percent,Other_Impurities_Percent,Specific_Rotation,pH_Value,Moisture_Percent,Min_Assay_Percent,Max_Penicilloic_Percent
INT-6APA-2026-001,6-APA,99.2,0.2,0.1,0.5,285.0,5.5,0.4,98.0,0.5
INT-7ACA-2026-001,7-ACA,98.5,0.3,0.2,1.0,150.0,4.8,0.6,98.0,0.5
INT-6APA-2026-002,6-APA (Degraded),95.0,1.5,0.8,2.7,270.0,5.0,1.2,98.0,0.5

Output JSON

{
  "Header": {
    "UtilityName": "6APA_7ACA_Intermediate_Purity_Checker",
    "Version": "1.0.0",
    "Timestamp": "UTC",
    "InstrumentID": "FUZKK-QC-WORKSTATION",
    "OperatorID": "Admin"
  },
  "Samples": [
    {
      "SampleID": "from BatchNumber",
      "BatchNumber": "from CSV",
      "ProductName": "from CSV",
      "TestName": "utility-specific test",
      "AnalysisCode": "utility-specific code",
      "Status": "PASS | WARNING | FAIL | ERROR",
      "StatusCode": "1 | 2 | 0 | -1",
      "ErrorMessage": "",
      "Description": "Russian recommendation",
      "DescriptionEN": "English recommendation",
      "Results": [
        {
          "ParameterName": "parameter",
          "ResultValue": 0.0,
          "UnitOfMeasure": "unit",
          "SpecificationLimit": "limit",
          "IsWithinSpec": true
        }
      ]
    }
  ]
}