GCMS
More information
WebinarsAbout usContact usTerms of use
LabRulez s.r.o. All rights reserved. Content available under a CC BY-SA 4.0 Attribution-ShareAlike
Author
James Little/Mass Spec Interpretation Services
James Little/Mass Spec Interpretation Services
My main interest is the identification of organic compounds by mass spectrometry in organic mixtures.
Tags
Article
Video
Academy
Logo of LinkedIn

Effective Use of EI Mass Spectral Databases in Unknown Identifications - Part V: Creating and Sharing User EI and MS/MS Libraries

Th, 10.10.2024
| Original article from: Mass Spec Interpretation Services/James Little
This series of webinars will demonstrate the use of the NIST software suite including the NIST Search, AMDIS, and MS Interpreter for searching EI libraries.
Video placeholder
  • Photo: James Little: Effective Use of EI Mass Spectral Databases in Unknown Identifications - Part V: Creating and Sharing User EI and MS/MS Libraries
  • Video: james little: Wiley Seminar: Creating and Sharing NIST USER EI Libraries

NIST, Wiley, and user-created EI mass spectral libraries are very powerful tools for the identification of organic compounds in complex mixtures by gas chromatography-mass spectrometry (GC-MS).  This series of webinars will demonstrate the use of the NIST software suite including the NIST Search, AMDIS, and MS Interpreter for searching EI libraries. The series should be useful to a wide variety of research and developmental scientists involved in medical, environmental, industrial, forensic, and biological disciplines.

The webinars demonstrate both Versions 3.0 (2023) and V2.4 of the NIST search. If you are using V3.0, start with Part 0. If you are using V2.4, start with Part I.

Today, we will look at:

Part V: Creating and Sharing User EI and MS/MS Libraries

  • Help Files for NIST Search
  • General Windows commands/functions
  • Creating a user library spectrum
  • Creating a user library spectrum: opening edit spectrum
  • Creating a user library spectrum: spectrum information window
  • Creating a user library spectrum: adding comments and synonyms
  • Creating a user library spectrum: using windows notepad and tags
  • Creating a user library spectrum: comment field display with user tags
  • Creating a user library spectrum: comment field display showing user tags
  • Tags included with Wiley libraries
  • Possible quality checks before adding spectra to user libraries
  • Addition of spectrum to user library or creating new library
  • (Re)Index Indices for structure, hybrid search and InChIKey for user library
  • NIST formatted user libraries at Eastman Chemical Company
  • Software essentials and approach
  • Excerpt of typical DOS script used in approach
  • Webinar References
  • Acknowledgements

Detailed Handouts including tables of content are available in the LabRulezGCMS library

Other parts of this series are focused on:

Higher quality videos can be downloaded here:

Other Webinar Resources:

James Little/Mass Spec Interpretation Services
Logo of LinkedIn
 

Related content

IR-Spectroscopic Analysis of Polymer Fillers and Compatibilizers

Applications
| 2025 | Bruker
Instrumentation
FTIR Spectroscopy
Manufacturer
Bruker
Industries
Energy & Chemicals

Moisture content and rheology determination of fluorinated polyolefins using NIRS

Applications
| 2025 | Metrohm
Instrumentation
NIR Spectroscopy
Manufacturer
Metrohm
Industries
Energy & Chemicals

Enhanced calibration precision: Leveraging RSE and WLS for optimal function optimization

Technical notes
| 2025 | Thermo Fisher Scientific
Instrumentation
Software
Manufacturer
Thermo Fisher Scientific
Industries

Extractable Pollutants from Microplastics to Vegetables: Incorporation to the Food Chain

Applications
| 2025 | Agilent Technologies
Instrumentation
GC/MSD, GC/SQ
Manufacturer
Agilent Technologies
Industries
Environmental

Analysis of Aldehydes, Benzene, and Limonene in Recycled Polyethylene Terephthalate

Applications
| 2025 | Agilent Technologies
Instrumentation
GC/MSD, GC/SQ, HeadSpace
Manufacturer
Agilent Technologies
Industries
Energy & Chemicals
 

Related articles

A New Definition of Efficient Automation in Your Laboratory with xTrovert™ XT
Article | Product

A New Definition of Efficient Automation in Your Laboratory with xTrovert™ XT

Watrex Praha introduces innovative solutions in the form of xTrovert™ XT and xTrovert™ FLEX-O™, pushing the boundaries of efficiency in sample preparation and DNA/RNA extraction.
Watrex Praha
tag
share
more
Clarity software - NGA (Natural Gas Analysis) Extension
Article | Product

Clarity software - NGA (Natural Gas Analysis) Extension

NGA Extension provides tools for automated and quick Natural Gas and Liquefied Petroleum Gas data processing in Clarity.
DataApex
tag
share
more
Exploratory Analysis of Crude Oil Thermal Evolution by Ultra-High-Resolution Mass Spectrometry
Scientific article | Science and research

Exploratory Analysis of Crude Oil Thermal Evolution by Ultra-High-Resolution Mass Spectrometry

This study uses ESI FT–MS to analyze polar compounds in crude oils, assess their thermal stability, and propose an MS ratio that correlates with traditional GC–MS diagnostic indicators of thermal evolution.
LabRulez
tag
share
more
Webinars LabRulezGCMS Week 8/2025
Article | Webinars

Webinars LabRulezGCMS Week 8/2025

This week 4 webinars: PFAS in Air & Water & Food, MOSH/MOAH Data Analysis, FTIR & microorganisms, LDIR & Microplastics.
LabRulez
tag
share
more
 

Related content

IR-Spectroscopic Analysis of Polymer Fillers and Compatibilizers

Applications
| 2025 | Bruker
Instrumentation
FTIR Spectroscopy
Manufacturer
Bruker
Industries
Energy & Chemicals

Moisture content and rheology determination of fluorinated polyolefins using NIRS

Applications
| 2025 | Metrohm
Instrumentation
NIR Spectroscopy
Manufacturer
Metrohm
Industries
Energy & Chemicals

Enhanced calibration precision: Leveraging RSE and WLS for optimal function optimization

Technical notes
| 2025 | Thermo Fisher Scientific
Instrumentation
Software
Manufacturer
Thermo Fisher Scientific
Industries

Extractable Pollutants from Microplastics to Vegetables: Incorporation to the Food Chain

Applications
| 2025 | Agilent Technologies
Instrumentation
GC/MSD, GC/SQ
Manufacturer
Agilent Technologies
Industries
Environmental

Analysis of Aldehydes, Benzene, and Limonene in Recycled Polyethylene Terephthalate

Applications
| 2025 | Agilent Technologies
Instrumentation
GC/MSD, GC/SQ, HeadSpace
Manufacturer
Agilent Technologies
Industries
Energy & Chemicals
 

Related articles

A New Definition of Efficient Automation in Your Laboratory with xTrovert™ XT
Article | Product

A New Definition of Efficient Automation in Your Laboratory with xTrovert™ XT

Watrex Praha introduces innovative solutions in the form of xTrovert™ XT and xTrovert™ FLEX-O™, pushing the boundaries of efficiency in sample preparation and DNA/RNA extraction.
Watrex Praha
tag
share
more
Clarity software - NGA (Natural Gas Analysis) Extension
Article | Product

Clarity software - NGA (Natural Gas Analysis) Extension

NGA Extension provides tools for automated and quick Natural Gas and Liquefied Petroleum Gas data processing in Clarity.
DataApex
tag
share
more
Exploratory Analysis of Crude Oil Thermal Evolution by Ultra-High-Resolution Mass Spectrometry
Scientific article | Science and research

Exploratory Analysis of Crude Oil Thermal Evolution by Ultra-High-Resolution Mass Spectrometry

This study uses ESI FT–MS to analyze polar compounds in crude oils, assess their thermal stability, and propose an MS ratio that correlates with traditional GC–MS diagnostic indicators of thermal evolution.
LabRulez
tag
share
more
Webinars LabRulezGCMS Week 8/2025
Article | Webinars

Webinars LabRulezGCMS Week 8/2025

This week 4 webinars: PFAS in Air & Water & Food, MOSH/MOAH Data Analysis, FTIR & microorganisms, LDIR & Microplastics.
LabRulez
tag
share
more
 

Related content

IR-Spectroscopic Analysis of Polymer Fillers and Compatibilizers

Applications
| 2025 | Bruker
Instrumentation
FTIR Spectroscopy
Manufacturer
Bruker
Industries
Energy & Chemicals

Moisture content and rheology determination of fluorinated polyolefins using NIRS

Applications
| 2025 | Metrohm
Instrumentation
NIR Spectroscopy
Manufacturer
Metrohm
Industries
Energy & Chemicals

Enhanced calibration precision: Leveraging RSE and WLS for optimal function optimization

Technical notes
| 2025 | Thermo Fisher Scientific
Instrumentation
Software
Manufacturer
Thermo Fisher Scientific
Industries

Extractable Pollutants from Microplastics to Vegetables: Incorporation to the Food Chain

Applications
| 2025 | Agilent Technologies
Instrumentation
GC/MSD, GC/SQ
Manufacturer
Agilent Technologies
Industries
Environmental

Analysis of Aldehydes, Benzene, and Limonene in Recycled Polyethylene Terephthalate

Applications
| 2025 | Agilent Technologies
Instrumentation
GC/MSD, GC/SQ, HeadSpace
Manufacturer
Agilent Technologies
Industries
Energy & Chemicals
 

Related articles

A New Definition of Efficient Automation in Your Laboratory with xTrovert™ XT
Article | Product

A New Definition of Efficient Automation in Your Laboratory with xTrovert™ XT

Watrex Praha introduces innovative solutions in the form of xTrovert™ XT and xTrovert™ FLEX-O™, pushing the boundaries of efficiency in sample preparation and DNA/RNA extraction.
Watrex Praha
tag
share
more
Clarity software - NGA (Natural Gas Analysis) Extension
Article | Product

Clarity software - NGA (Natural Gas Analysis) Extension

NGA Extension provides tools for automated and quick Natural Gas and Liquefied Petroleum Gas data processing in Clarity.
DataApex
tag
share
more
Exploratory Analysis of Crude Oil Thermal Evolution by Ultra-High-Resolution Mass Spectrometry
Scientific article | Science and research

Exploratory Analysis of Crude Oil Thermal Evolution by Ultra-High-Resolution Mass Spectrometry

This study uses ESI FT–MS to analyze polar compounds in crude oils, assess their thermal stability, and propose an MS ratio that correlates with traditional GC–MS diagnostic indicators of thermal evolution.
LabRulez
tag
share
more
Webinars LabRulezGCMS Week 8/2025
Article | Webinars

Webinars LabRulezGCMS Week 8/2025

This week 4 webinars: PFAS in Air & Water & Food, MOSH/MOAH Data Analysis, FTIR & microorganisms, LDIR & Microplastics.
LabRulez
tag
share
more
 

Related content

IR-Spectroscopic Analysis of Polymer Fillers and Compatibilizers

Applications
| 2025 | Bruker
Instrumentation
FTIR Spectroscopy
Manufacturer
Bruker
Industries
Energy & Chemicals

Moisture content and rheology determination of fluorinated polyolefins using NIRS

Applications
| 2025 | Metrohm
Instrumentation
NIR Spectroscopy
Manufacturer
Metrohm
Industries
Energy & Chemicals

Enhanced calibration precision: Leveraging RSE and WLS for optimal function optimization

Technical notes
| 2025 | Thermo Fisher Scientific
Instrumentation
Software
Manufacturer
Thermo Fisher Scientific
Industries

Extractable Pollutants from Microplastics to Vegetables: Incorporation to the Food Chain

Applications
| 2025 | Agilent Technologies
Instrumentation
GC/MSD, GC/SQ
Manufacturer
Agilent Technologies
Industries
Environmental

Analysis of Aldehydes, Benzene, and Limonene in Recycled Polyethylene Terephthalate

Applications
| 2025 | Agilent Technologies
Instrumentation
GC/MSD, GC/SQ, HeadSpace
Manufacturer
Agilent Technologies
Industries
Energy & Chemicals
 

Related articles

A New Definition of Efficient Automation in Your Laboratory with xTrovert™ XT
Article | Product

A New Definition of Efficient Automation in Your Laboratory with xTrovert™ XT

Watrex Praha introduces innovative solutions in the form of xTrovert™ XT and xTrovert™ FLEX-O™, pushing the boundaries of efficiency in sample preparation and DNA/RNA extraction.
Watrex Praha
tag
share
more
Clarity software - NGA (Natural Gas Analysis) Extension
Article | Product

Clarity software - NGA (Natural Gas Analysis) Extension

NGA Extension provides tools for automated and quick Natural Gas and Liquefied Petroleum Gas data processing in Clarity.
DataApex
tag
share
more
Exploratory Analysis of Crude Oil Thermal Evolution by Ultra-High-Resolution Mass Spectrometry
Scientific article | Science and research

Exploratory Analysis of Crude Oil Thermal Evolution by Ultra-High-Resolution Mass Spectrometry

This study uses ESI FT–MS to analyze polar compounds in crude oils, assess their thermal stability, and propose an MS ratio that correlates with traditional GC–MS diagnostic indicators of thermal evolution.
LabRulez
tag
share
more
Webinars LabRulezGCMS Week 8/2025
Article | Webinars

Webinars LabRulezGCMS Week 8/2025

This week 4 webinars: PFAS in Air & Water & Food, MOSH/MOAH Data Analysis, FTIR & microorganisms, LDIR & Microplastics.
LabRulez
tag
share
more
Other projects
LCMS
ICPMS
Follow us
More information
WebinarsAbout usContact usTerms of use
LabRulez s.r.o. All rights reserved. Content available under a CC BY-SA 4.0 Attribution-ShareAlike