SuperCell solved a hard IFRA problem: four acquisition methods, four MassHunter Quant batches, and a decision tree across polarities, SIM sets, and dilutions. Quanto keeps that science — and removes the scaffolding.

SuperCell today

  • 4 methods × 4 Agilent Quant instances
  • Data files must be translated for MassHunter
  • Fixed multi-batch grid + decision tree
  • External Quant always in the loop

Quanto instead

  • 1 method, 1 batch, no external Quant
  • Loads un-translated ChemStation .D files
  • AcqKey / SmpKey replace the four-batch layout
  • Ease of use and speed are unmatched — highly customizable, fast reports and exports
Demo included. Quanto ships with an IFRA example batch, method, and sample-metadata extraction table. With a SuperCell-style naming scheme it should work more or less out of the box on your data.

1. Process overview

Upgrade process flow SuperCell stack of four Quant methods collapses into one Quanto method with extraction, then Add samples, Analyze, Key Review, report. From four Quant batches to one Quanto batch SuperCell QC1_SS1 Quant QC1_SS2 Quant QC2_SS1 Quant QC2_SS2 Quant + translated .D files + SuperCell grid 1 Quanto method One method, four AcqKeys QC1_SS1 … QC2_SS2 Contains extraction table → AcqKey, SmpKey, Dilution Load method BEFORE samples 2 Add ChemStation data Native .D — no translation Same SmpKey → one bottle Analyze · Key Review Reports & exports Customize like Excel
Keep your IFRA acquisition layout; drop the four Quant instances and the translation step.

2. SuperCell file naming (fixed scheme)

SuperCell expects a strict naming pattern so the four methods and dilutions line up.

PieceMeaning
QC1Instrument 1 — apolar column
QC2Instrument 2 — polar column
SS1 / SS2SIM set 1 / SIM set 2
MethodsQC1_SS1.M, QC1_SS2.M, QC2_SS1.M, QC2_SS2.M
Data fileQC1_SS1_SAMPLENAME_1000.D (example dilution token 1000)
File naming scheme QC1_SS1_SAMPLENAME_1000.D broken into AcqKey, sample name, and dilution parts mapped to Quanto fields. Data file → Quanto fields QC1_SS1_SAMPLENAME_1000.D QC1_SS1 SAMPLENAME 1000 .D ↓ AcqKey Acquisition key = method set QC1_SS1 SmpKey Same bottle / fragrance SAMPLENAME Dilution e.g. 10, 9, 11, 11 across AcqKeys Same dilution group ≈ round(log10) (can be overruled in the batch) Four files, one sample QC1_SS1_…_1000.D QC1_SS2_…_1000.D QC2_SS1_…_1000.D QC2_SS2_…_1000.D
Confirm a similar scheme in file names or sample names so extraction can fill AcqKey and SmpKey automatically.

3. How that maps in Quanto

Quanto fieldRole for IFRA / SuperCell upgrades
AcqKeyWhat SuperCell treated as a separate Quant method/batch — e.g. QC1_SS1. Analyte names may repeat across AcqKeys; the pair (name + AcqKey) is unique.
SmpKeyLogical sample / bottle. Injections with the same SmpKey are combined for review (Key Review picks winners across AcqKeys).
DilutionPer injection. Values such as 10, 9, 11, 11 on the four AcqKeys are recognized as the same dilution group (rounded power of 10) unless you override.
Extraction tableOn the method. RegEx from file name / path → AcqKey, SmpKey, SampleType, Dose, Dilution when you Add samples.

Related guides: Method design, Sample metadata extraction, Key Review.

Order matters. Create or load the Quanto method first (with extraction rules), then add data files. The method owns the extraction; the batch uses it when samples are added.

4. Analyte names and groups

In SuperCell, compounds with identical Group Names are summed for the IFRA total. Suffixes on names such as Farnesol and Galaxolide define which peaks belong together so that all bracket / isomer numbers are present without duplicating the group.

On the apolar column (QC1), Farnesol (1) and Farnesol (2), and Galaxolide (1) and Galaxolide (2), are treated as co-eluting peak pairs — the suffixes keep the required bracket numbers while the shared group name still sums correctly.

Analyte naming and groups Farnesol and Galaxolide isomers with suffixes map into shared group names for summing without duplicate brackets. Suffixes → shared group (example pattern) Peaks (distinct AcqKey / RT) Farnesol (1) Farnesol (2) Galaxolide (1) Galaxolide (2) Co-eluting on apolar (QC1) Farnesol (1,2) · Galaxolide (1,2) Group name (summed) Farnesol Galaxolide All required bracket numbers present No duplicate group entries
Farnesol (1, 2) and Galaxolide (1, 2) co-elute on apolar; suffixes + shared group names keep IFRA summing correct in Quanto.

5. Suggested upgrade checklist

  1. Install Quanto and open the IFRA example batch / method (see Getting started).
  2. Inspect the method’s extraction table — confirm RegEx match your QC*_SS*_… names (or adapt them).
  3. Confirm analyte names / groups (Farnesol, Galaxolide, …) match your SuperCell Compound Groups.
  4. Add a small set of un-translated ChemStation .D files; verify AcqKey, SmpKey, and Dilution fill correctly.
  5. Run Analyze, review with Key Review across AcqKeys, then try a report/export template.
  6. Scale up: append remaining AcqKeys / historical methods as needed (Append import → new AcqKey).

6. Why labs switch

Questions or a guided migration on your data: [email protected]. Product pages: Quanto · SuperCell.