Wiley Seminar - Part IV: Advanced NIST Hybrid Searchof EI and MS/MS Spectra | LabRulez GCMS_EN

Wiley Seminar - Part IV: Advanced NIST Hybrid Searchof EI and MS/MS Spectra

Th, 11.3.2021
| Original article from: Mass Spec Interpretation Services/James Little
The NIST hybrid search of MS libraries is a greatly improved search algorithm. It generates a similarity score for both fragments and neutral losses. Thus extending the scope of commercial and user libraries.
Video placeholder

Mass Spec Interpretation Services/James Little: Advanced NIST Hybrid Searchof EI and MS/MS Spectra

I presented a 5-part Wiley Webinar Series in August-September, 2020 on EI library searches. The series demonstrates the effective use of NIST software such as MS Search, MS Interpreter, and AMDIS with the Wiley, NIST, and user-created libraries.

The Part IV will cover:

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

  • Webinar topics
  • Help Files for NIST Search
  • General Windows commands/functions
  • Program description and my personal experience
  • Hybrid generates score based on both fragments and neutral losses
  • Setting up indices for EI hybrid search for Wiley and user libraries
  • Saving configuration for EI hybrid search
  • Hybrid search results for unknown
  • Tip: See normal EI identity search results in hybrid search list
  • “Mentally” merge information of hybrid and simple EI identity search
  • Closer look at middle display of hybrid search
  • Neutral loss display of hybrid search results
  • Use available accurate mass data to support nominal mass hybrid search
  • Hybrid search needs nominal MW of species to work properly
  • Using NIST software to obtain proposed nominal MW
  • View of hit list structure hybrid search options
  • DeltaMass table
  • Associating some simple structures with DeltaMass values
  • Other things to consider using hybrid search for unknown identification
  • NIST MSMS (tandem) hybrid searches
  • Additional NIST MSMS (tandem) hybrid search menus
  • Wiley MSMS (tandem) libraries
  • Webinar references
  • Acknowledgements

Future parts will focus on:

The past sections have focused on:

James Little/Mass Spec Interpretation Services
 

Related content

Method for the determination of 431 Residual Pesticides in Honey using LCMS-8050 and GCMS-TQ8040 NX

Applications
| 2022 | Shimadzu
Instrumentation
GC/MSD, GC/MS/MS, GC/QQQ, LC/MS, LC/MS/MS, LC/QQQ
Manufacturer
Shimadzu
Industries
Food & Agriculture

Determination of Multiclass, Multiresidue Pesticides in Berries

Applications
| 2022 | Agilent Technologies
Instrumentation
GC/MSD, GC/MS/MS, Sample Preparation, GC/QQQ, Consumables
Manufacturer
Agilent Technologies
Industries
Food & Agriculture

Increased laboratory efficiency with the TSQ 9610 GC-MS/MS in a food and environmental analytical laboratory

Others
| 2022 | Thermo Fischer Scientific
Instrumentation
GC/MSD, GC/MS/MS, GC/QQQ
Manufacturer
Thermo Fischer Scientific
Industries
Environmental, Food & Agriculture

Enhanced Quantitative Analysis of Polychlorinated Paraffins by Comprehensive GCxGC-HRTOFMS with Negative Chemical Ionization

Applications
| 2022 | LECO
Instrumentation
GCxGC, GC/MSD, GC/HRMS, GC/TOF
Manufacturer
Agilent Technologies, LECO
Industries
Environmental

Importance of Liner Selection in Aqueous Solution Analysis

Technical notes
| 2022 | Shimadzu
Instrumentation
GC, Consumables
Manufacturer
Shimadzu
Industries
---
 

Related articles

Video | Academy

Wiley Seminar - Part I: Spectral Searches with NIST MS Search

A demo of NIST MS search for identifying components in EI GC-MS analyses is presented. The data is acquired on a variety of GC-MS systems then sent to the NIST MS search for processing.
Video | Academy

Wiley Seminar - Part II: Structure Searches with NIST MS Search and Using MS Interpreter

A demo of NIST MS exact and similar structure search for finding model compounds is presented. A user can use their preferred drawing programs for inputting structures into the NIST MS Search program.
 

Related content

Method for the determination of 431 Residual Pesticides in Honey using LCMS-8050 and GCMS-TQ8040 NX

Applications
| 2022 | Shimadzu
Instrumentation
GC/MSD, GC/MS/MS, GC/QQQ, LC/MS, LC/MS/MS, LC/QQQ
Manufacturer
Shimadzu
Industries
Food & Agriculture

Determination of Multiclass, Multiresidue Pesticides in Berries

Applications
| 2022 | Agilent Technologies
Instrumentation
GC/MSD, GC/MS/MS, Sample Preparation, GC/QQQ, Consumables
Manufacturer
Agilent Technologies
Industries
Food & Agriculture

Increased laboratory efficiency with the TSQ 9610 GC-MS/MS in a food and environmental analytical laboratory

Others
| 2022 | Thermo Fischer Scientific
Instrumentation
GC/MSD, GC/MS/MS, GC/QQQ
Manufacturer
Thermo Fischer Scientific
Industries
Environmental, Food & Agriculture

Enhanced Quantitative Analysis of Polychlorinated Paraffins by Comprehensive GCxGC-HRTOFMS with Negative Chemical Ionization

Applications
| 2022 | LECO
Instrumentation
GCxGC, GC/MSD, GC/HRMS, GC/TOF
Manufacturer
Agilent Technologies, LECO
Industries
Environmental

Importance of Liner Selection in Aqueous Solution Analysis

Technical notes
| 2022 | Shimadzu
Instrumentation
GC, Consumables
Manufacturer
Shimadzu
Industries
---
 

Related articles

Video | Academy

Wiley Seminar - Part I: Spectral Searches with NIST MS Search

A demo of NIST MS search for identifying components in EI GC-MS analyses is presented. The data is acquired on a variety of GC-MS systems then sent to the NIST MS search for processing.
Video | Academy

Wiley Seminar - Part II: Structure Searches with NIST MS Search and Using MS Interpreter

A demo of NIST MS exact and similar structure search for finding model compounds is presented. A user can use their preferred drawing programs for inputting structures into the NIST MS Search program.
 

Related content

Method for the determination of 431 Residual Pesticides in Honey using LCMS-8050 and GCMS-TQ8040 NX

Applications
| 2022 | Shimadzu
Instrumentation
GC/MSD, GC/MS/MS, GC/QQQ, LC/MS, LC/MS/MS, LC/QQQ
Manufacturer
Shimadzu
Industries
Food & Agriculture

Determination of Multiclass, Multiresidue Pesticides in Berries

Applications
| 2022 | Agilent Technologies
Instrumentation
GC/MSD, GC/MS/MS, Sample Preparation, GC/QQQ, Consumables
Manufacturer
Agilent Technologies
Industries
Food & Agriculture

Increased laboratory efficiency with the TSQ 9610 GC-MS/MS in a food and environmental analytical laboratory

Others
| 2022 | Thermo Fischer Scientific
Instrumentation
GC/MSD, GC/MS/MS, GC/QQQ
Manufacturer
Thermo Fischer Scientific
Industries
Environmental, Food & Agriculture

Enhanced Quantitative Analysis of Polychlorinated Paraffins by Comprehensive GCxGC-HRTOFMS with Negative Chemical Ionization

Applications
| 2022 | LECO
Instrumentation
GCxGC, GC/MSD, GC/HRMS, GC/TOF
Manufacturer
Agilent Technologies, LECO
Industries
Environmental

Importance of Liner Selection in Aqueous Solution Analysis

Technical notes
| 2022 | Shimadzu
Instrumentation
GC, Consumables
Manufacturer
Shimadzu
Industries
---
 

Related articles

Video | Academy

Wiley Seminar - Part I: Spectral Searches with NIST MS Search

A demo of NIST MS search for identifying components in EI GC-MS analyses is presented. The data is acquired on a variety of GC-MS systems then sent to the NIST MS search for processing.
Video | Academy

Wiley Seminar - Part II: Structure Searches with NIST MS Search and Using MS Interpreter

A demo of NIST MS exact and similar structure search for finding model compounds is presented. A user can use their preferred drawing programs for inputting structures into the NIST MS Search program.
 

Related content

Method for the determination of 431 Residual Pesticides in Honey using LCMS-8050 and GCMS-TQ8040 NX

Applications
| 2022 | Shimadzu
Instrumentation
GC/MSD, GC/MS/MS, GC/QQQ, LC/MS, LC/MS/MS, LC/QQQ
Manufacturer
Shimadzu
Industries
Food & Agriculture

Determination of Multiclass, Multiresidue Pesticides in Berries

Applications
| 2022 | Agilent Technologies
Instrumentation
GC/MSD, GC/MS/MS, Sample Preparation, GC/QQQ, Consumables
Manufacturer
Agilent Technologies
Industries
Food & Agriculture

Increased laboratory efficiency with the TSQ 9610 GC-MS/MS in a food and environmental analytical laboratory

Others
| 2022 | Thermo Fischer Scientific
Instrumentation
GC/MSD, GC/MS/MS, GC/QQQ
Manufacturer
Thermo Fischer Scientific
Industries
Environmental, Food & Agriculture

Enhanced Quantitative Analysis of Polychlorinated Paraffins by Comprehensive GCxGC-HRTOFMS with Negative Chemical Ionization

Applications
| 2022 | LECO
Instrumentation
GCxGC, GC/MSD, GC/HRMS, GC/TOF
Manufacturer
Agilent Technologies, LECO
Industries
Environmental

Importance of Liner Selection in Aqueous Solution Analysis

Technical notes
| 2022 | Shimadzu
Instrumentation
GC, Consumables
Manufacturer
Shimadzu
Industries
---
 

Related articles

Video | Academy

Wiley Seminar - Part I: Spectral Searches with NIST MS Search

A demo of NIST MS search for identifying components in EI GC-MS analyses is presented. The data is acquired on a variety of GC-MS systems then sent to the NIST MS search for processing.
Video | Academy

Wiley Seminar - Part II: Structure Searches with NIST MS Search and Using MS Interpreter

A demo of NIST MS exact and similar structure search for finding model compounds is presented. A user can use their preferred drawing programs for inputting structures into the NIST MS Search program.
Other projects
Follow us
More information
WebinarsAbout usContact usTerms of use

LabRulez s.r.o., all rights reserved.