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James Little/Mass Spec Interpretation Services
James Little/Mass Spec Interpretation Services
My main interest is the identification of organic compounds by mass spectrometry in organic mixtures.
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Effective Use of EI Mass Spectral Databases in Unknown Identifications - Part V: Creating and Sharing User EI and MS/MS Libraries

Th, 10.10.2024
| Original article from: Mass Spec Interpretation Services/James Little
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.
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  • Photo: James Little: Effective Use of EI Mass Spectral Databases in Unknown Identifications - Part V: Creating and Sharing User EI and MS/MS Libraries
  • Video: james little: Wiley Seminar: Creating and Sharing NIST USER EI Libraries

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

  • Help Files for NIST Search
  • General Windows commands/functions
  • Creating a user library spectrum
  • Creating a user library spectrum: opening edit spectrum
  • Creating a user library spectrum: spectrum information window
  • Creating a user library spectrum: adding comments and synonyms
  • Creating a user library spectrum: using windows notepad and tags
  • Creating a user library spectrum: comment field display with user tags
  • Creating a user library spectrum: comment field display showing user tags
  • Tags included with Wiley libraries
  • Possible quality checks before adding spectra to user libraries
  • Addition of spectrum to user library or creating new library
  • (Re)Index Indices for structure, hybrid search and InChIKey for user library
  • NIST formatted user libraries at Eastman Chemical Company
  • Software essentials and approach
  • Excerpt of typical DOS script used in approach
  • Webinar References
  • Acknowledgements

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

Other parts of this series are focused on:

Higher quality videos can be downloaded here:

Other Webinar Resources:

James Little/Mass Spec Interpretation Services
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LabRulez s.r.o. All rights reserved. Content available under a CC BY-SA 4.0 Attribution-ShareAlike