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

We, 17.2.2021
| Original article from: Mass Spec Interpretation Services/James Little
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.

Mass Spec Interpretation Services/James Little: Wiley Seminar: Spectral Searches with NIST MS Search

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 I will cover:

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

  • NIST Mass Spectrometry Software and Wiley Libraries
  • Help Files for NIST Search
  • General Windows commands/functions
  • Customizing the windows
  • Tour of NIST Search Program
  • Critical parameters for searching library
  • Setting up presearch parameters
  • Primary Libraries of EI Spectra and Associated Structures
  • Other EI Libraries: Wiley/NIST Combined and specialty
  • Selecting the libraries used for spectral searches
  • Select the libraries used for similar structure searches
  • Selecting limits to avoid high match factors for partial spectra
  • Constraints applied to hit list after the list is determined
  • Saving setup of standard search parameters
  • Searching demonstration/Tip No. Synonyms and databases
  • Reverse match for mixtures versus standard match .
  • Display of related species
  • InChIKey field link to PubChem on web
  • Updating indices in older libraries
  • Library spectra m/z values by nominal not exact mass
  • Retention indices (Kovat) determined by users in AMDIS
  • Different derivative displays
  • Using NIST software to obtain proposed nominal MW and substructures
  • Webinar references
  • Acknowledgements

Future parts will focus on:

  • Part II: Structure Searches with NIST MS Search and Using MS Interpreter
  • 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 Sharing5 User EI and MS/MS Libraries
James Little/Mass Spec Interpretation Services
 

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