SuperCell
GCMS MassHunter Quant add-in for IFRA allergen decision trees — and any multi-batch / multi-qualifier review that needs the same power.
IFRA Allergens upgrade from SuperCell
IFRA labs can move from four MassHunter Quant batches to a single Quanto method — native ChemStation files, AcqKey/SmpKey, and far faster review.
IFRA Allergens upgrade from SuperCell (HTML) · PDF · Quanto homepage
“A very satisfying and delightful project led to a custom-made software solution that allows for evaluation of a large amount of raw data in a comparatively short amount of time to serve the efficiency needs of a routine analysis.”
Nikola Bast — Director QC Analytical Department, SymriseThe IFRA challenge
The International Fragrance Association published a method to quantify 57 suspected allergens in fragrance materials by GC-MS.
Allergens split across 2 MS methods × 2 column polarities = 4 methods per sample — plus dilutions when peaks overload. Each method is calibrated on quantifier and qualifier signals. The final peak is chosen via IFRA’s decision tree.
GC-MS is the workhorse in perfume QC. SuperCell makes the data-processing step tractable.
Screenshots
Click a thumbnail for full size.
How it works
- Prepare four methods with identical compound names and clear compound groups.
- Inject and name data files consistently.
- Open SuperCell — it groups files, creates Quant batches, quantitates, and loads everything automatically.
- Review, override where needed, export to Excel (optional LIMS).
Features
Multi-batch combine
Combine data and methods as MassHunter batches.
IFRA decision tree
Automatic peak choice with audit trail of manual overrides.
Dilutions & polarities
Group peaks across dilutions, column polarities and qualifiers.
Generic, not IFRA-only
Also convert qualifiers to quantifiers; isomer grouping; archive/restore.
Excel & LIMS
Export results; optional LIMS interface.
Seat license
One license covers data from multiple instruments; extra seats discounted.
Demo
Book a one-hour remote demo via TeamViewer — just email [email protected].
Changelog
| Date | Version | Change |
|---|---|---|
| 2026-04-29 | 3.16 | Fixed qualifier concentration bug; improve QQQ qualifier-as-compound action script |
| 2026-03-23 | 3.15 | Support Quant MyWay; ESTD method |
| 2024-07-27 | 3.11 | FIX: Compounds without CompoundGroup |
| 2024-06-26 | 3.10 | FIX: Apostrophes in compound names |
| 2024-06-11 | 3.9 | FIX: SQ data support after QQQ support |
Earlier history is available on request.