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.
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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
 

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