PreparativeLCFractionQualityChecker

Preparative LC Fraction

LabEx laboratory QC CSV→JSON URS & FS chromatography spectroscopy utilities / cleanroom

Preparative LC Fraction Quality Checker — Control of Preparative HPLC Fraction Quality

ℹ️ Utility checks critical parameters of collected fractions:
• Purity (by analytical HPLC): ≥95.0%
• Recovery: ≥70.0%
• Product Yield: reported value

⚠️ CRITICAL: Low purity (<95%) makes fraction unsuitable for next synthesis steps!
Decision required: pool with adjacent fractions or send for repurification.

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

Input format:
BatchNumber,FractionID,PurityPercent,YieldMass,RecoveryPercent

Example:
PREP-API-2026-001,FRAC-05,98.5,450.0,85.0

— WHY IS THIS NEEDED?
Preparative chromatography is a key purification step for complex organic molecules and peptides.
• Automatic analysis of each collected fraction quality accelerates decision-making.
• Allows rapid identification of "tails" and "heads" of the peak requiring separate processing.
• Recovery control helps optimize separation method and minimize expensive raw material losses.
• Integration with analytical HPLC data ensures reliability of purity assessment.

⚠️ CRITICAL:
• Purity must be determined by a reliable analytical method (usually HPLC with UV/MS detection).
• Low recovery may indicate irreversible column adsorption or substance decomposition.
• When pooling fractions, final purity must be recalculated as weighted average.
• Solvents must be removed correctly (rotary evaporation, lyophilization) before weighing.

Key features:
• Rapid fraction suitability assessment.
• Purification process efficiency control.
• Support for automatic fraction collector system data.

Critical parameters:
• Purity: >= 95.0%
• Recovery: >= 70.0%

💡 Usage tips:
1. Use calibration curves for accurate yield calculation if extinction coefficient is unknown.
2. Check substance stability in collection solvent.
3. For peptides, account for water content and residual salts when calculating yield.
4. Maintain fraction quality log to track column efficiency.
5. If purity is low, consider changing elution gradient or column type.

⚠️ Note: In preparative chromatography, yield is often sacrificed for purity (cut points). This utility helps find balance by setting clear rejection criteria.

input.csv

BatchNumber,FractionID,Purity%,Yield_mg,Recovery%
PREP-API-2026-001,FRAC-05,98.5,450.0,85.0
PREP-API-2026-001,FRAC-06,92.0,120.0,20.0
PREP-API-2026-001,FRAC-07,99.1,500.0,90.0

URS & FS — Preparative LC Fraction

This document describes the user requirements and functional specification for PreparativeLCFractionQualityChecker. The utility is intended for QC laboratory use as a rule-based check of data prepared from an instrument, LIMS, ELN, MES or an approved input.csv.

URS — User Requirements Specification

ID	Requirement	Criticality	Acceptance criterion
URS-001	The utility shall accept `input.csv` with approved columns: BatchNumber, FractionID, Purity%, Yield_mg, Recovery%.	High	The CSV file is processed without manual header editing.
URS-002	The utility shall perform deterministic evaluation for “Preparative LC Fraction” without machine learning.	High	The same input data produce the same JSON result.
URS-003	The utility shall validate mandatory fields, numeric formats, flags, ranges and domain plausibility.	High	Schema and conversion errors are explicitly reported.
URS-004	The utility shall generate `output.json` with `PASS / WARNING / FAIL` statuses, source values, warnings and failures.	High	The JSON result is suitable for review, deviation investigation and integration.
URS-005	The documentation shall support IQ/OQ/PQ or CSV/CSA verification.	Medium	URS/FS, CSV/JSON contract and test scenarios are supplied with the utility.

input.csv contract

#	Field	Sample	Purpose
1	`BatchNumber`	PREP-API-2026-001	Input parameter for deterministic QC evaluation.
2	`FractionID`	FRAC-05	Input parameter for deterministic QC evaluation.
3	`Purity%`	98.5	Input parameter for deterministic QC evaluation.
4	`Yield_mg`	450.0	Input parameter for deterministic QC evaluation.
5	`Recovery%`	85.0	Input parameter for deterministic QC evaluation.

FS — Functional Specification

ID	Function	Implementation
FS-001	CSV import	Read `input.csv`; validate header, column count and encoding.
FS-002	Schema validation	Check required fields and permitted input values.
FS-003	Rule engine	Apply domain rules, limits and system suitability/specification checks described in the source utility description.
FS-004	Status aggregation	Produce final status: `FAIL` for critical failure, `WARNING` for non-critical deviation, `PASS` for conformance.
FS-005	JSON export	Write machine-readable `output.json` for LIMS/ELN/MES and QA/QC review.

OQ/PQ scenarios

OQ-001: a valid sample row shall be processed without schema error.
OQ-002: a missing mandatory column shall produce a schema error.
OQ-003: a non-numeric value in a numeric field shall produce a conversion error.
OQ-004: a critical parameter outside the limit shall produce FAIL or a critical finding.
PQ-001: user real batches shall be checked with retention of input.csv, output.json, utility version and checksum.

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