GC–MS Library Workbench

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GC–MS Library Workbench

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DATA SOURCE

Build a TIC input set

Files are registered only after you paste paths and select Load files.

数据来源

Paste one or more absolute .mzML paths

Use Explorer’s “Copy as path” command for reliable full paths.

Loaded files

Select rows with Ctrl/Shift · Checkboxes control TIC transfer

TIC input set

Select rows with Ctrl/Shift · Checkboxes control TIC generation

FEATURE ANALYSIS

Analysis

Run Auto alignment to create a retention-time feature table.

Click or drag table cells to select · Ctrl/Shift extends selection · Ctrl+C copies · Candidate checkboxes drive batch actions

MASS SPECTRUM

Spectrum Viewer

No scan selected

Scan / —

Select a scan on the TIC

—

REFERENCE SEARCH

Candidate Matches

Rank	Reference	Score	Evidence
Load a scan and search to display candidate matches

Select a candidate to view match details and its mirror plot.

EXTERNAL CALIBRATION

Standards Builder

Build reviewable RT, fingerprint, and calibration profiles. Source mzML files remain read-only.

No internal standard · mg/L

Standards folder Import a folder to review inferred metadata

Sample metadata

Unsuffixed standards default to replicate A. Review every row before building.

Use	File	Role	Analyte	Concentration	Unit	Replicate

Analyte extraction settings

Expected RT and ions are editable method inputs, not confirmed identities.

Analyte	Expected RT	Search ± min	Integrate ± min	Quantifier m/z	Qualifier m/z	Weighting

Profiles are versioned locally. Warnings identify curves that require method review.

Saved profiles

No saved profiles

Build a profile to display calibration and fingerprint results.

RETENTION-TIME LANDMARKS

RT Pins

Keep method-specific expected retention times and overlay them as labeled guides on the TIC. A selected TIC scan prefills RT; selecting a spectral match also prefills the compound name. Saved table values are editable and update when you leave a field or press Enter.

Show RT pins

#	Retention time (min)	Compound	Action

COMPOUND-DIRECTED FEATURES

Targets

Paste copied NIST compound records, then search every current TIC sample using EI spectral evidence. Matching pins in the active RT method are used as identity anchors.

Compound records

Minimum EI score Max candidate features Min TIC prominence (%) Target / consistency RT window (min) Amount measurement Hide control / blank / solvent background Control / sample threshold (%)

No target compounds loaded.

Generate a TIC overlay and load compounds to begin.

METHOD-SPECIFIC EXCLUSIONS

Untarget

Keep method-specific solvent, contaminant, and non-target compound records. The active method filters Analysis by the top-ranked candidate without rerunning Auto alignment.

Create or select an Untarget method, then add compounds from candidate context menus or batch actions.

#	Compound	Formula	CAS	Molecular weight	Library ID	Method RT (min)	Reference spectrum	Action