Product · GC/MS data analysis
1.3.0 · macOS applicationIonUnweave Analyst is an offline data-analysis application for supported Agilent ChemStation and MassHunter MSD data. It brings chromatograms and spectra, integration, MSP library searching, retention indices, quantitation, environmental tools, batch processing, and reporting into one local Mac workspace.
The problem
Reviewing a GC/MS run can mean moving between the vendor data system, a separate library search, quantitation tables, spreadsheets, and reports. Each handoff makes context easier to lose.
IonUnweave Analyst keeps that review path together while the source data remains read-only and local. When work is saved as a project snapshot, it records source-data and library identities alongside the complete method and derived results; raw data and library spectra remain external.
What it covers
From first inspection to a saved project snapshot, the workflow keeps supporting evidence available for analyst review.
Move from the whole run to the scan or ion that matters without leaving the analysis workspace.
Combine repeatable automatic integration with the manual controls needed for difficult regions.
Search local MSP libraries, compare spectra head-to-tail, and bring retention-index evidence into the review.
Build calibrated target methods and keep calculation flags and manual review actions visible.
Evaluate acquired tune spectra and target-screening evidence without controlling or tuning the instrument.
Apply a method across runs, generate reviewable reports, and save a traceable project state when needed.
How it works
Each stage produces something you can inspect before the next one runs.
For traceable work, create a new project before loading the runs. Open one or more Agilent .D folders, an individual data.ms, a folder of runs, or a ZIP of .D folders; then add the MSP libraries needed for the method.
→ Security-checked, read-only source runsChoose TIC, BPC, or extracted ions; overlay runs, review scans and averaged spectra, use spectrum, stored-reference, or blank-run subtraction, and calibrate linear retention indices from an n-alkane run when column phases and conditions are compatible.
→ Prepared chromatographic and spectral contextRun automatic or manual integration, refine it with timed events, check signal-to-noise or peak purity, and review local library hits with spectral and RI evidence. A best hit may be assigned above the configured threshold, but it remains a candidate for analyst review.
→ Reviewed peaks and candidate identitiesConfigure target and qualifier ions, standards, run roles, and calibration curves; calculate results, inspect flags and manual integrations in QEdit, and run ICAL or CCAL checks with laboratory-defined limits.
→ Calculated results with visible review flagsEvaluate an acquired DFTPP or BFB spectrum against criteria confirmed for the current laboratory method, and screen targets using ions, RT or RI windows, qualifier criteria, and optional spectral matching.
→ Presumptive screening and tune-review evidenceReprocess selected runs with the current method, create batch or single-run reports, export the required tables and images, and—when traceability is needed—save a versioned project snapshot with its external source files.
→ Portable reports and a traceable project snapshotEvidence, not a verdict
Chromatograms, integrations, spectra, library evidence, retention indices, and screening results stay available together during review.
Calibration, qualifier checks, QEdit manual integrations, calculated results, and ICAL or CCAL findings stay visible beside the method that produced them.
A saved snapshot records source-data and library identities plus the complete method and derived results. Raw data and library spectra remain external, while reports, tables, spectra, and chromatogram images can be exported separately.
Limits worth stating
Input requires Agilent MSD data.ms. FID .ch, MassHunter AcqData-only folders, mzML, mzXML, and netCDF input are not supported.
Library matches and target-screening results are presumptive evidence, not confirmed identifications. Review the baseline, spectrum, retention-index evidence, and your laboratory’s validated confirmation procedure.
IonUnweave Analyst does not perform spectral deconvolution, so co-eluting compounds can still produce mixed spectra.
Project snapshots do not embed raw data or library spectra, and in-memory blank-subtracted runs are excluded; keep snapshots with their external source files.
Tune, purity, signal-to-noise, and search values may differ from vendor software; laboratory criteria and method validation remain the analyst’s responsibility.