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 II: Structure Searches with MS Search and Using MS Interpreter

Th, 19.9.2024
| 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 II: Structure Searches with MS Search and Using MS Interpreter
  • Video: james little: Wiley Seminar: NIST Structure Search and MS Interpreter

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 II: Structure Searches with MS Search and Using MS Interpreter

  • Help Files for NIST Search
  • General Windows commands/functions
  • Primary Libraries of EI Spectra and Associated Structures
  • Select the libraries used for Exact Structure searches
  • Obtaining structures from chemical drawing program
  • Search for similar structures after inserting clipboard structure
  • Sending Structure from MS Search to drawing program 
  • Tips for displaying structure search results
  • Tips for displaying related structures in structure searches
  • Search for exact structures
  • Using compare window to display multiple spectra
  • View of hit list structure search options utilized
  • MS interpreter for correlating structure to spectrum
  • Do the 3 isomers of methyl hydroxybenzoate fragment differently?
  • Any structure and associated spectrum sent to MS Interpreter
  • Accurate mass spectrum correlated to structure in MS Interpreter
  • Webinar references
  • Acknowledgements

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

Other parts of this series are focused on:

  • Part 0: Changes in EI NIST23 Program (V3.0) (video only)
  • Part I: Spectral Searches with NIST MS Search
  • Part II: Structure Searches with MS Search and Using MS Interpreter (this part)
  • Part III: AMDIS (NIST) for Processing EI Mass Spectral Data Files
  • Part IV: Advanced NIST Hybrid Search of EI and MS/MS Spectra
  • Part V: Creating and Sharing User EI and MS/MS Libraries
  • Part VI: Creating and Using Retention Indices in NIST Software
  • Part VII:  Tracking Complex Coelution with AMDIS and NIST Search

Higher quality videos can be downloaded here:

Other Webinar Resources:

James Little/Mass Spec Interpretation Services
Logo of LinkedIn
 

Related content

Analyzing Various Plastics - Benefits of Bundled KnowItAll® Software

Applications
| 2025 | Shimadzu
Instrumentation
Microscopy, RAMAN Spectroscopy, FTIR Spectroscopy
Manufacturer
Shimadzu
Industries
Materials Testing

GC/MS Analysis of Fluorophosphates as Decomposition Products in Lithium Battery Electrolyte

Applications
| 2024 | Shimadzu
Instrumentation
GC/MSD, GC/SQ
Manufacturer
Shimadzu
Industries
Energy & Chemicals

Analysis of Essential Oils Using Comprehensive Two-Dimensional Gas Chromatography (GC × GC) and High-Resolution Mass Spectrometer

Applications
| 2025 | Agilent Technologies
Instrumentation
GC/MSD, GC/HRMS, GC/MS/MS, GC/Q-TOF, GCxGC
Manufacturer
Agilent Technologies
Industries
Food & Agriculture

Analysis of VOC and SVOC Emissions from Automotive Interior Materials Using GCMS-QP2050 in Accordance with ISO 12219-11

Applications
| 2025 | Shimadzu
Instrumentation
Thermal desorption, GC/MSD, GC/SQ
Manufacturer
Shimadzu
Industries
Materials Testing

Analysis of Sulfides, Formaldehyde, and Organic Halides in High-Purity Hydrogen for Fuel Cell Vehicles

Applications
| 2024 | Agilent Technologies
Instrumentation
GC/MSD, GC/SQ, GC
Manufacturer
Agilent Technologies
Industries
Energy & Chemicals
 

Related articles

Introducing Chrom SST: Automated and Accurate Instrument Performance Insights
Article | Product

Introducing Chrom SST: Automated and Accurate Instrument Performance Insights

Mestrelab Research is excited to present Chrom SST, their new software solution designed to automate and centralize data from System Suitability Testing (SST).
Mestrelab Research
tag
share
more
16th MDCW 2025 (Day 2)
Article | Events

16th MDCW 2025 (Day 2)

On the second day of MDCW 2025 we saw 10 scientific presentations, 9 flash talks, a poster session and a guided discussion.
The Multidimensional Chromatography (MDC) Workshop
tag
share
more
16th MDCW 2025 (Day 3)
Article | Events

16th MDCW 2025 (Day 3)

On the third day of MDCW 2025 we saw 9 scientific presentations, 4 flash talks, SCSC Poster Awards and Closing Remarks. See you January 13-15, 2026 in USA.
The Multidimensional Chromatography (MDC) Workshop
tag
share
more
Natural Gas Analyser A - Quick Reference Guide
Article | Product

Natural Gas Analyser A - Quick Reference Guide

The basic NGA (System A) is the simplest of all NGA analysers. The system employs a single valve column designed for simplicity, a TCD and FID.
ChromSolutions
tag
share
more
 

Related content

Analyzing Various Plastics - Benefits of Bundled KnowItAll® Software

Applications
| 2025 | Shimadzu
Instrumentation
Microscopy, RAMAN Spectroscopy, FTIR Spectroscopy
Manufacturer
Shimadzu
Industries
Materials Testing

GC/MS Analysis of Fluorophosphates as Decomposition Products in Lithium Battery Electrolyte

Applications
| 2024 | Shimadzu
Instrumentation
GC/MSD, GC/SQ
Manufacturer
Shimadzu
Industries
Energy & Chemicals

Analysis of Essential Oils Using Comprehensive Two-Dimensional Gas Chromatography (GC × GC) and High-Resolution Mass Spectrometer

Applications
| 2025 | Agilent Technologies
Instrumentation
GC/MSD, GC/HRMS, GC/MS/MS, GC/Q-TOF, GCxGC
Manufacturer
Agilent Technologies
Industries
Food & Agriculture

Analysis of VOC and SVOC Emissions from Automotive Interior Materials Using GCMS-QP2050 in Accordance with ISO 12219-11

Applications
| 2025 | Shimadzu
Instrumentation
Thermal desorption, GC/MSD, GC/SQ
Manufacturer
Shimadzu
Industries
Materials Testing

Analysis of Sulfides, Formaldehyde, and Organic Halides in High-Purity Hydrogen for Fuel Cell Vehicles

Applications
| 2024 | Agilent Technologies
Instrumentation
GC/MSD, GC/SQ, GC
Manufacturer
Agilent Technologies
Industries
Energy & Chemicals
 

Related articles

Introducing Chrom SST: Automated and Accurate Instrument Performance Insights
Article | Product

Introducing Chrom SST: Automated and Accurate Instrument Performance Insights

Mestrelab Research is excited to present Chrom SST, their new software solution designed to automate and centralize data from System Suitability Testing (SST).
Mestrelab Research
tag
share
more
16th MDCW 2025 (Day 2)
Article | Events

16th MDCW 2025 (Day 2)

On the second day of MDCW 2025 we saw 10 scientific presentations, 9 flash talks, a poster session and a guided discussion.
The Multidimensional Chromatography (MDC) Workshop
tag
share
more
16th MDCW 2025 (Day 3)
Article | Events

16th MDCW 2025 (Day 3)

On the third day of MDCW 2025 we saw 9 scientific presentations, 4 flash talks, SCSC Poster Awards and Closing Remarks. See you January 13-15, 2026 in USA.
The Multidimensional Chromatography (MDC) Workshop
tag
share
more
Natural Gas Analyser A - Quick Reference Guide
Article | Product

Natural Gas Analyser A - Quick Reference Guide

The basic NGA (System A) is the simplest of all NGA analysers. The system employs a single valve column designed for simplicity, a TCD and FID.
ChromSolutions
tag
share
more
 

Related content

Analyzing Various Plastics - Benefits of Bundled KnowItAll® Software

Applications
| 2025 | Shimadzu
Instrumentation
Microscopy, RAMAN Spectroscopy, FTIR Spectroscopy
Manufacturer
Shimadzu
Industries
Materials Testing

GC/MS Analysis of Fluorophosphates as Decomposition Products in Lithium Battery Electrolyte

Applications
| 2024 | Shimadzu
Instrumentation
GC/MSD, GC/SQ
Manufacturer
Shimadzu
Industries
Energy & Chemicals

Analysis of Essential Oils Using Comprehensive Two-Dimensional Gas Chromatography (GC × GC) and High-Resolution Mass Spectrometer

Applications
| 2025 | Agilent Technologies
Instrumentation
GC/MSD, GC/HRMS, GC/MS/MS, GC/Q-TOF, GCxGC
Manufacturer
Agilent Technologies
Industries
Food & Agriculture

Analysis of VOC and SVOC Emissions from Automotive Interior Materials Using GCMS-QP2050 in Accordance with ISO 12219-11

Applications
| 2025 | Shimadzu
Instrumentation
Thermal desorption, GC/MSD, GC/SQ
Manufacturer
Shimadzu
Industries
Materials Testing

Analysis of Sulfides, Formaldehyde, and Organic Halides in High-Purity Hydrogen for Fuel Cell Vehicles

Applications
| 2024 | Agilent Technologies
Instrumentation
GC/MSD, GC/SQ, GC
Manufacturer
Agilent Technologies
Industries
Energy & Chemicals
 

Related articles

Introducing Chrom SST: Automated and Accurate Instrument Performance Insights
Article | Product

Introducing Chrom SST: Automated and Accurate Instrument Performance Insights

Mestrelab Research is excited to present Chrom SST, their new software solution designed to automate and centralize data from System Suitability Testing (SST).
Mestrelab Research
tag
share
more
16th MDCW 2025 (Day 2)
Article | Events

16th MDCW 2025 (Day 2)

On the second day of MDCW 2025 we saw 10 scientific presentations, 9 flash talks, a poster session and a guided discussion.
The Multidimensional Chromatography (MDC) Workshop
tag
share
more
16th MDCW 2025 (Day 3)
Article | Events

16th MDCW 2025 (Day 3)

On the third day of MDCW 2025 we saw 9 scientific presentations, 4 flash talks, SCSC Poster Awards and Closing Remarks. See you January 13-15, 2026 in USA.
The Multidimensional Chromatography (MDC) Workshop
tag
share
more
Natural Gas Analyser A - Quick Reference Guide
Article | Product

Natural Gas Analyser A - Quick Reference Guide

The basic NGA (System A) is the simplest of all NGA analysers. The system employs a single valve column designed for simplicity, a TCD and FID.
ChromSolutions
tag
share
more
 

Related content

Analyzing Various Plastics - Benefits of Bundled KnowItAll® Software

Applications
| 2025 | Shimadzu
Instrumentation
Microscopy, RAMAN Spectroscopy, FTIR Spectroscopy
Manufacturer
Shimadzu
Industries
Materials Testing

GC/MS Analysis of Fluorophosphates as Decomposition Products in Lithium Battery Electrolyte

Applications
| 2024 | Shimadzu
Instrumentation
GC/MSD, GC/SQ
Manufacturer
Shimadzu
Industries
Energy & Chemicals

Analysis of Essential Oils Using Comprehensive Two-Dimensional Gas Chromatography (GC × GC) and High-Resolution Mass Spectrometer

Applications
| 2025 | Agilent Technologies
Instrumentation
GC/MSD, GC/HRMS, GC/MS/MS, GC/Q-TOF, GCxGC
Manufacturer
Agilent Technologies
Industries
Food & Agriculture

Analysis of VOC and SVOC Emissions from Automotive Interior Materials Using GCMS-QP2050 in Accordance with ISO 12219-11

Applications
| 2025 | Shimadzu
Instrumentation
Thermal desorption, GC/MSD, GC/SQ
Manufacturer
Shimadzu
Industries
Materials Testing

Analysis of Sulfides, Formaldehyde, and Organic Halides in High-Purity Hydrogen for Fuel Cell Vehicles

Applications
| 2024 | Agilent Technologies
Instrumentation
GC/MSD, GC/SQ, GC
Manufacturer
Agilent Technologies
Industries
Energy & Chemicals
 

Related articles

Introducing Chrom SST: Automated and Accurate Instrument Performance Insights
Article | Product

Introducing Chrom SST: Automated and Accurate Instrument Performance Insights

Mestrelab Research is excited to present Chrom SST, their new software solution designed to automate and centralize data from System Suitability Testing (SST).
Mestrelab Research
tag
share
more
16th MDCW 2025 (Day 2)
Article | Events

16th MDCW 2025 (Day 2)

On the second day of MDCW 2025 we saw 10 scientific presentations, 9 flash talks, a poster session and a guided discussion.
The Multidimensional Chromatography (MDC) Workshop
tag
share
more
16th MDCW 2025 (Day 3)
Article | Events

16th MDCW 2025 (Day 3)

On the third day of MDCW 2025 we saw 9 scientific presentations, 4 flash talks, SCSC Poster Awards and Closing Remarks. See you January 13-15, 2026 in USA.
The Multidimensional Chromatography (MDC) Workshop
tag
share
more
Natural Gas Analyser A - Quick Reference Guide
Article | Product

Natural Gas Analyser A - Quick Reference Guide

The basic NGA (System A) is the simplest of all NGA analysers. The system employs a single valve column designed for simplicity, a TCD and FID.
ChromSolutions
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