Wiley Seminar - Part I: 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 Searchof EI and MS/MS Spectra

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