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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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Wiley Seminar - Part V: Creating and Sharing User EI and MS/MS Libraries

Tu, 23.3.2021
| Original article from: Mass Spec Interpretation Services/James Little
A demo of creating a NIST user library is presented. In addition, an inexpensive but powerful method for combining, updating, distributing, and archiving it over a corporate network is discussed.
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Mass Spec Interpretation Services/James Little: Wiley Seminar - Part V: Creating and Sharing User EI and MS/MS Libraries

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 V 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
  • 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

The past sections have focused on:

James Little/Mass Spec Interpretation Services
 

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