Chromatographic evidence
Retention time, FWHM, area, area percentage, and fit quality for every resolved component.
Product · Deconvolution & identification
0.4.1 · research previewIonUnweave
See the compounds hidden inside a single peak.
IonUnweave separates compounds that eluted together, extracts a spectrum for each one, and searches them against the library you supply—from the raw Agilent dataset, entirely on your own machine.
From overlap to understandingOne signal.
One signal.
Three components.
Watch the components emerge from the curve.
AComponent BComponent CComponent
Reading the combined signal
- Platform
- macOS application + no-install browser build
- Primary input
- Agilent .D folder or ZIP
- Libraries
- User-supplied MSP spectral libraries
- Network
- Not required
The problem
One peak is not always one compound.
Conventional integration draws a boundary around a peak and reports one retention time, one area, and one spectrum. When compounds overlap, that spectrum is a mixture—and the minor component can disappear from the report.
IonUnweave models the chromatographic shape instead. It fits overlapping regions as individual components, returns to the scan data, and reconstructs what each component contributed before searching each spectrum independently.
03PROCESS08 INSPECTABLE STAGES
How it works
From raw scans to tentative names.
Each stage produces something you can inspect before the next one runs.
- 01
Import the dataset
Open an Agilent .D folder or ZIP. data.ms is required; TIC data can be reconstructed when the summary file is absent.
→ Loaded chromatogram + scan table - 02
Correct baseline & noise
Smooth without shifting peak positions, subtract the rolling lower envelope, and estimate noise robustly.
→ Corrected signal + noise estimate - 03
Detect candidates
Surface candidate peaks above a user-controlled multiple of the measured noise.
→ Candidate peak list - 04
Group co-elutions
Collect overlapping candidates into groups while leaving isolated peaks untouched.
→ Co-elution groups - 05
Fit the components
Fit Gaussian components and report retention time, width, area, area percentage, and group fit quality.
→ RT + FWHM + area + R² - 06
Extract spectra
Unmix nominal-mass ion profiles across the group to reconstruct one spectrum per fitted component.
→ Deconvoluted spectra - 07
Search your library
Compare each spectrum with your MSP library using mass-weighted similarity, with retention index as supporting evidence.
→ Tentative name + spectral evidence - 08
Review & export
Inspect measured and reference spectra together, then export accepted components and a printable report.
→ Peak-list CSV + PDF report
04OUTPUTWHAT YOU GET
Evidence, not a verdict
Reported for every resolved component.
Spectral evidence
Measured and reference spectra, similarity score, ion coverage, CAS, formula, and ΔRI.
Portable results
A GC-LC peak-list CSV in the format IonConcord reads, plus a printable PDF report.
Limits worth stating
Clear about what the software does—and what it does not.
Library matches are tentative screening assignments, not confirmed identifications.
Confirmation still requires retention indices, authentic standards, and a validated method.
IonUnweave is independently implemented and is not equivalent to AMDIS or NIST software.
Runs locally No upload Portable files