MassHunter Qualitative Analysis Webinar Series - Qualitative Analysis Workflows

Qualitative Analysis Workflows

Howard Sanford
Stephen Harnos
With Tom Barrett & Matt Leyden & Kevin Costalunga

Qualitative  Analysis  Workflows

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MassHunter Qualitative Analysis Webinar Series

Navigator
• User centric
• Interactive Browsing

–

Walk the Chromatogram

–

Spectrum Preview

• Spectrum ID

–

Library/Database Search

–

Molecular Formula Generator

• No concept of compounds
• No Feature Finding – ‘Find by…’
• What does the chromatography look 

like? System suitability, S/N, plates…

• What does the spectrum look of each 

peak look like?

• Can the spectrum be identified by 

searching a library?

Qualitative  Analysis  Workflows

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Navigator and Workflows

MassHunter Qualitative Analysis Software B.08.00 SP1

Workflows
• Compound centric

• Automated Routine Workflows

Sample Purity 

Compound Discovery

Compound Identification

• Feature Finding – ‘Find by…’

• No Spectrum Preview

• No ‘User Spectra’

• All Spectra are compound based.
• What compounds can be found and 

identified?

Navigator                                                               Workflows

Qualitative  Analysis  Workflows

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MassHunter Qualitative Analysis Software B.08.00 SP1
Navigator and Workflows

File opens in Workflows.
The sample chromatogram(s) extracted.
Spectra not extracted.
Method is NOT passed to other context.

File opens in Navigator.
The sample chromatogram(s) are extracted.
No compound results.
Method is NOT passed to other context.

Qualitative Analysis Workflows

Workflow Definitions
• Target/Suspect Screening
• Compound Discovery
• Sample Purity
• Custom
Compound Mining Algorithms
• Find by Integration
• Find by Chromatogram Deconvolution
• Molecular Feature Extraction
• Find by Formula

Compound Identification
• Library and Databases

Generating Reports

Basic Qualitative Analysis features were covered in the previous webinar available at 

www.agilent.com/en-us/training-events/eseminars/236e

Qualitative  Analysis  Workflows

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Topics

MassHunter Qualitative Analysis Software B.08.00 SP1

Qualitative  Analysis  Workflows

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Workflows Default Layout

MassHunter Qualitative Analysis Software B.08.00 SP1

Method Editor is a tab.

Sample Table

Compound List

Compound 

Identification  

Results

Structure 

Viewer

Sample 

Chromatogram 

Results

Compound 

Chromatogram 

and Spectrum 

Results

Open Data File Dialog Box
• Options

– Load Worklist Method
– Load Results Method
– Use Current Method

• Sample Information

• Load result data
• Run method workflow

Qualitative  Analysis  Workflows

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Open Data File

Workflows

Qualitative  Analysis  Workflows

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Adaptive User Interface– simplifies Method Editor

Method Editor

MS Levels MS or MS/MS

Qualitative  Analysis  Workflows

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User Interface Configuration

• Check Show Advanced Settings 

from the Configuration menu to 
access the User Interface 
Configuration.

• Also shows advanced Method 

Editor features.

Separation types 
(Check GC or LC)

Unit Mass (SQ, TQ)
Accurate Mass (TOF, QTOF)