Polymer_ID_Polyethylene

Polymer ID Polyethylene

Lumex QC URS & FS input.csv output.json rule-based LIMS-ready packaging

Utility description: Polymer ID Polyethylene

Polymer ID Polyethylene — Identification of Polyethylene (PE) via IR Spectroscopy

ℹ️  Utility checks critical identification parameters of polyethylene:
   • Correlation coefficient with reference IR spectrum (≥0.98)
   • Presence of characteristic absorption bands:
     - 2915 cm⁻¹ and 2848 cm⁻¹ (C-H stretching in CH2 groups)
     - 1465 cm⁻¹ (CH2 bending)
     - 720 cm⁻¹ (CH2 rocking — marker of long chain and crystallinity)
   • Absence of oxidation bands (carbonyl group C=O ~1715 cm⁻¹)

⚠️  CRITICAL: Appearance of peak ~1715 cm⁻¹ indicates thermo-oxidative degradation!
   Missing 720 cm⁻¹ peak may indicate short chain or different polymer.

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

Input format:
BatchNumber,IrCorrelation,Peak2915,Peak2848,Peak1465,Peak720,PeakCarbonyl

Example:
 PE-HD-2026-001,0.998,1.50,1.20,0.80,0.65,0.01

— WHY IS THIS NEEDED?
Polyethylene (PE) is the most common polymer in medical packaging and devices:
• Bags, films, bottles, caps, infusion system components.
• Types include HDPE (High Density), LDPE (Low Density), LLDPE (Linear Low Density).
• IR spectroscopy allows rapid distinction of PE from PP, EVA, PET, and others.
• Oxidation control is important for recycled materials or processing violations.

⚠️  CRITICAL:
• PE spectrum is very simple: only C-H bands. Any other peaks (C=O, O-H, C-O) are impurities or degradation.
• Peak 720 cm⁻¹ (rocking) is sensitive to crystallinity. In HDPE it often splits (doublet 720/730 cm⁻¹), in LDPE it is a singlet.
• Correlation ≥0.98 ensures it is PE, not a similar polyolefin (e.g., Polypropylene has an additional methyl peak ~1375 cm⁻¹).
• Oxidation reduces mechanical strength and may lead to low-molecular-weight product release.

Key features:
• Rapid polymer type identification.
• Control of aging/oxidation signs.
• Differentiation of main PE types by 720 cm⁻¹ peak shape (additional).

Critical parameters:
• IR Correlation: ≥0.98
• Peak 2915 cm⁻¹ (CH2 asym): Present
• Peak 720 cm⁻¹ (CH2 rock): Present
• Carbonyl Impurity (1715 cm⁻¹): Absent (<0.05 abs)

💡 Usage tips:
1. Use ATR for rapid surface analysis.
2. For thick samples, transmission can be used, but ATR is preferred for heterogeneity.
3. If peak ~1375 cm⁻¹ (methyl) is visible, check for Polypropylene (PP).
4. If peak ~1740 cm⁻¹ is visible, check for EVA or oxidation.
5. Clean ATR crystal from previous samples, as PE is inert and may leave residues.

⚠️ Note: Polyethylene is chemically inert and non-polar. It is difficult to glue or print on without pretreatment (corona discharge), which causes surface oxidation (appearance of C=O peak). The utility helps control the degree of such modification or unwanted degradation.

input.csv

BatchNumber,IrCorr,Peak2915,Peak2848,Peak1465,Peak720,Peak1715
PE-HD-2026-001,0.998,1.50,1.20,0.80,0.65,0.01
PE-LD-2026-002,0.995,1.45,1.15,0.75,0.40,0.02
PE-FAIL-OX-003,0.990,1.40,1.10,0.70,0.60,0.25

URS & FS — User Requirements and Functional Specification

This document defines the controlled interface, validation behaviour and expected output of Polymer_ID_Polyethylene. The document is intended to reside inside the utility folder together with input.csv and the description file. Expected executable: Polymer_ID_Polyethylene.exe.

Purpose: the utility performs deterministic verification of QC input data against approved limits, generates machine-readable output.json, and supports QC/QA review, LIMS/ELN/MES integration and CSV/CSA preparation.

Scope

Utility class	IR spectroscopy / InfraLUM
Main object/method	Identification of Polyethylene (PE) via IR Spectroscopy
Input	`input.csv` with a fixed header and controlled data types.
Output	`output.json` with `PASS`, `WARNING`, `FAIL` statuses, detailed checks and critical findings.
Exclusions	The utility does not replace the approved specification, analytical procedure, OOS/OOT investigation or Qualified Person / QA release decision.

Domain limits and critical parameters

Key fragments from the source description are listed below. Before production use, limits shall be verified against the approved specification, registration dossier, current pharmacopoeial edition and local SOPs.

• Correlation coefficient with reference IR spectrum (≥0.98)
• Presence of characteristic absorption bands:
- 2915 cm⁻¹ and 2848 cm⁻¹ (C-H stretching in CH2 groups)
- 1465 cm⁻¹ (CH2 bending)
- 720 cm⁻¹ (CH2 rocking — marker of long chain and crystallinity)
• Absence of oxidation bands (carbonyl group C=O ~1715 cm⁻¹)
⚠️ CRITICAL: Appearance of peak ~1715 cm⁻¹ indicates thermo-oxidative degradation!
Missing 720 cm⁻¹ peak may indicate short chain or different polymer.
Polymer_ID_Polyethylene.exe input.csv output.json → evaluate your data
BatchNumber,IrCorrelation,Peak2915,Peak2848,Peak1465,Peak720,PeakCarbonyl
• Bags, films, bottles, caps, infusion system components.
• Types include HDPE (High Density), LDPE (Low Density), LLDPE (Linear Low Density).
• IR spectroscopy allows rapid distinction of PE from PP, EVA, PET, and others.
• Oxidation control is important for recycled materials or processing violations.
⚠️ CRITICAL:
• PE spectrum is very simple: only C-H bands. Any other peaks (C=O, O-H, C-O) are impurities or degradation.

Production data flow

Step	Responsible object	Description	Control
1	LIMS/ELN/MES or QC analyst	Creates `input.csv` with measured values and batch identifier.	Header, mandatory-field and unit checks.
2	Polymer_ID_Polyethylene	Loads CSV, converts data types, applies domain rules and produces the result.	Deterministic rules; no ML/probabilistic conformance decision.
3	QC reviewer / QA	Reviews `output.json`, warnings, critical deviations and source values.	Review, deviation investigation and data-trail retention.
4	Archive / eQMS	Retains input, output, utility version, documentation and checksum.	Data integrity: ALCOA+, reproducibility and change control.

URS — User Requirements Specification

ID	Requirement	Criticality	Acceptance criterion
URS-001	The utility shall be supplied with `Polymer_ID_Polyethylene.documentation.html` in the same folder as the description and sample `input.csv`.	Medium	The documentation file exists in the `Polymer_ID_Polyethylene` folder and opens locally in a browser.
URS-002	The utility shall accept `input.csv` with the exact headers defined in the data contract.	High	A CSV file with the correct header is processed without manual editing.
URS-003	The utility shall validate mandatory fields, column count, data types and basic plausibility of values.	High	Schema and conversion errors are explicitly reported.
URS-004	The utility shall evaluate each critical and non-critical QC parameter against approved limits.	High	Each checked parameter receives a status and explanatory message.
URS-005	The utility shall produce a final record/batch status: `PASS`, `WARNING` or `FAIL`.	High	A critical deviation causes `FAIL`; a non-critical deviation causes `WARNING`.
URS-006	The utility shall generate `output.json` suitable for LIMS/ELN/MES integration and QA/QC review.	High	JSON contains source values, rules, statuses, warnings and critical findings.
URS-007	The utility shall preserve traceability between batch identifier, input values, applied rules and final status.	High	The output contains the batch/row identifier and list of checked parameters.
URS-008	The utility shall not use machine learning or probabilistic interpretation for conformance decisions.	Medium	The result is reproducible and based on explicit rules, thresholds and input values.
URS-009	The utility shall support the CLI scenario: `Polymer_ID_Polyethylene.exe input.csv output.json`.	High	With valid arguments, `output.json` is created; on error, a diagnostic message is returned.
URS-010	The documentation shall support IQ/OQ/PQ or equivalent CSV/CSA verification.	Medium	The document contains URS, FS, CSV contract, rules, test scenarios and traceability.
URS-011	The utility shall distinguish data errors, method warnings and critical specification failures.	High	`output.json` provides separate structures/fields for errors, warnings and critical findings.
URS-012	The utility shall support archival retention of unchanged input and output data.	Medium	`input.csv` and `output.json` can be retained as a batch record or OQ/PQ evidence.

input.csv contract

#	Field	Type	Sample	Purpose
1	`BatchNumber`	string	`PE-HD-2026-001`	Batch or lot identifier used for traceability.
2	`IrCorr`	decimal	`0.998`	Controlled input parameter used by the deterministic QC rules.
3	`Peak2915`	decimal	`1.50`	Spectral peak position or chromatographic/analytical peak attribute.
4	`Peak2848`	decimal	`1.20`	Spectral peak position or chromatographic/analytical peak attribute.
5	`Peak1465`	decimal	`0.80`	Spectral peak position or chromatographic/analytical peak attribute.
6	`Peak720`	decimal	`0.65`	Spectral peak position or chromatographic/analytical peak attribute.
7	`Peak1715`	decimal	`0.01`	Spectral peak position or chromatographic/analytical peak attribute.

BatchNumber,IrCorr,Peak2915,Peak2848,Peak1465,Peak720,Peak1715
PE-HD-2026-001,0.998,1.50,1.20,0.80,0.65,0.01
PE-LD-2026-002,0.995,1.45,1.15,0.75,0.40,0.02
PE-FAIL-OX-003,0.990,1.40,1.10,0.70,0.60,0.25

Input validation rules

ID	Field	Type	Check	Criticality
VR-001	`BatchNumber`	string	not empty; unique within file where applicable	Medium
VR-002	`IrCorr`	decimal	parse as invariant decimal; finite value; no NaN/Infinity; evaluate against approved numerical limit	Medium
VR-003	`Peak2915`	decimal	parse as invariant decimal; finite value; no NaN/Infinity; evaluate against approved numerical limit	Medium
VR-004	`Peak2848`	decimal	parse as invariant decimal; finite value; no NaN/Infinity; evaluate against approved numerical limit	Medium
VR-005	`Peak1465`	decimal	parse as invariant decimal; finite value; no NaN/Infinity; evaluate against approved numerical limit	Medium
VR-006	`Peak720`	decimal	parse as invariant decimal; finite value; no NaN/Infinity; evaluate against approved numerical limit	Medium
VR-007	`Peak1715`	decimal	parse as invariant decimal; finite value; no NaN/Infinity; evaluate against approved numerical limit	Medium

FS — Functional Specification

ID	Function	Implementation	URS link
FS-001	Local HTML documentation	Provide a bilingual `Polymer_ID_Polyethylene.documentation.html` file with RU/EN switch, source description, URS, FS, contracts and tests.	URS-001, URS-010
FS-002	CSV import	Read `input.csv` in UTF-8/CSV-compatible format and identify the header row and data records.	URS-002, URS-009
FS-003	Schema validation	Compare actual columns against the expected contract; missing key fields are recorded as schema errors.	URS-002, URS-003
FS-004	Type conversion	Convert decimal, flag/boolean and controlled string values. Invalid values are recorded at row and field level.	URS-003
FS-005	Domain rule engine	Apply rules for Polymer ID Polyethylene, including critical limits from the description and approved specification.	URS-004, URS-008
FS-006	Status aggregation	Aggregate parameter statuses: `FAIL` for critical failure, `WARNING` for non-critical deviation, `PASS` for conformance.	URS-005, URS-011
FS-007	JSON export	Write `output.json` with utility identifier, source values, check results, warnings and critical findings.	URS-006, URS-007
FS-008	Error handling	Separate execution errors, schema errors, conversion errors and domain-limit failures.	URS-003, URS-011
FS-009	Audit support	Keep result structure suitable for review, OOS/OOT investigation, calculation reproduction and inspection discussion.	URS-007, URS-012
FS-010	Integration contract	Support the standard scenario: LIMS/ELN/MES creates `input.csv`, the utility returns `output.json`, and the portal displays description and documentation.	URS-006, URS-009
FS-011	Configuration/change control	Any change to limits, column names or rule logic requires versioning, review, regression tests and documentation update.	URS-010, URS-012
FS-012	Data integrity	Do not modify the source `input.csv`; save results separately in `output.json` for archival retention.	URS-007, URS-012

Example output.json structure

{
  "utilityId": "polymer-id-polyethylene",
  "utilityName": "Polymer_ID_Polyethylene",
  "object": "Polymer ID Polyethylene",
  "overallStatus": "PASS|WARNING|FAIL",
  "sourceFile": "input.csv",
  "recordCount": 3,
  "checks": [
    {
      "parameter": "BatchNumber",
      "value": "PE-HD-2026-001",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result",
      "ruleReference": "VR-001"
    },
    {
      "parameter": "IrCorr",
      "value": "0.998",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result",
      "ruleReference": "VR-002"
    },
    {
      "parameter": "Peak2915",
      "value": "1.50",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result",
      "ruleReference": "VR-003"
    },
    {
      "parameter": "Peak2848",
      "value": "1.20",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result",
      "ruleReference": "VR-004"
    },
    {
      "parameter": "Peak1465",
      "value": "0.80",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result",
      "ruleReference": "VR-005"
    },
    {
      "parameter": "Peak720",
      "value": "0.65",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result",
      "ruleReference": "VR-006"
    },
    {
      "parameter": "Peak1715",
      "value": "0.01",
      "status": "PASS|WARNING|FAIL",
      "message": "Rule-based check result",
      "ruleReference": "VR-007"
    }
  ],
  "criticalFindings": [],
  "warnings": [],
  "metadata": {
    "executionMode": "CLI",
    "interface": "CSV to JSON",
    "documentationFile": "Polymer_ID_Polyethylene.documentation.html"
  }
}

Traceability matrix URS → FS → OQ/PQ

URS	FS	Verification	Expected result
URS-001	FS-001	Check that `Polymer_ID_Polyethylene.documentation.html` exists in the utility folder.	The file exists, opens, and the RU/EN switch works.
URS-002/003	FS-002/003/004	Run the utility with a correct CSV, a CSV missing a mandatory column and a CSV with an invalid data type.	Correct CSV is processed; schema and type errors are explicit.
URS-004/005	FS-005/006	Submit values within limits, at warning level and beyond a critical limit.	`PASS`, `WARNING` and `FAIL` are produced according to rules.
URS-006/007	FS-007/009/012	Verify `output.json` structure and batch traceability.	JSON contains batch identifier, values, rules, statuses and critical findings.
URS-008	FS-005	Repeat execution with the same `input.csv`.	The result is identical; no probabilistic behaviour is present.
URS-009/010/012	FS-010/011/012	Execute the CLI scenario and archive input/output/version.	Artefacts are suitable for OQ/PQ and change-control records.

OQ/PQ test scenarios

ID	Scenario	Input data	Expected result
OQ-001	Positive path	Sample CSV with valid values.	`output.json` is created; final status is `PASS` or acceptable `WARNING` according to rules.
OQ-002	Mandatory column missing	Remove one key column from the header.	Schema error; the row shall not be treated as passed.
OQ-003	Invalid type	Put text into a numeric field.	Type-conversion error with field and row identification.
OQ-004	Critical limit	Critical parameter value outside the approved limit.	`FAIL` and an entry in `criticalFindings`.
OQ-005	Warning	Non-critical deviation or unknown controlled category.	`WARNING` without hiding the source value.
PQ-001	User real batch	Real `input.csv` from the QC process.	Reviewed result with `input.csv`, `output.json`, version and checksum retained.

QA/QC, CSV/CSA and change control

Do not rename columns without updating the validator, test set and documentation.
Retain input.csv, output.json, executable version, checksum and a copy of the documentation.
Before production use, perform IQ/OQ/PQ or equivalent risk-based CSV/CSA verification.
Critical limits shall be approved by the process owner and verified against the registration dossier, pharmacopoeia and local SOPs.
Any change to rules, thresholds or status interpretation shall go through change control and regression testing.

Included in packages

Lumex QC Suite

A single Lumex package combining the former Lumex and Lumex2 sets: instrumental and general pharmaceutical QC, AAS/ICP, CE, HPLC, NIR/PAT, stability, dissolution, content uniformity, system suitability and statistical control.

Open

Radiology QC Suite

QC package for radiology and diagnostic imaging: radiopharmaceuticals, PET/SPECT, contrast media, iodinated and gadolinium products, plus particle, sterility and endotoxin checks.

Open