Effective Use of EI Mass Spectral Databases in Unknown Identifications - Part I: Spectral Searches with NIST MS Search

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 I: Spectral Searches with NIST MS Search

• 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

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 (This Part)
• Part II: Structure Searches with 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 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:

• Higher Quality Video Part 0
• Higher Quality Videos Pt. I-V Zipped

Other Webinar Resources:

• Test Files Used In Part VII for Tracking Coelution in Complex Mixtures with AMDIS and NIST
• New NIST23 Brochures and Purchasing
• NIST23 ASMS Presentation Houston, TX
• NIST 23 Separation Science Article by David Sparkman
• NIST and AMDIS User Manuals
• NIST Approach for Creating Libraries
• Databases Listed in Version 3.0 (2023)
• ACD Free Software (structure drawing program personal/academic use)
• Mass Spec Calculator Professional (free structure drawing program)
• Using with Manufacturers Data Processing Software
• Delta Mass Table (Excel Format)
• Delta Mass Table (PDF format)
• Hybrid Search/ChemSpider/SciFinder for Illicit Drug Identifications
• Importing Mass Spectra to NIST Search Program
• MS_Interpreter Correlating Structure to Spectrum
• NIST Tutorials and Settings for AMDIS
• Example Files for Part III AMDIS Webinar
• Example Spectra/Structures in Library Format Parts I-V
• Wiley Library User Manual with Spectral Source Codes
• Using with Manufacturers Data Processing Software
• Components in Free MONA Libraries
• MONA Library in EI format
• MONA and Other Free Libraries, 60,829 EI Spectra (see read_me in zip file)