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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 II: Structure Searches with NIST MS Search and Using MS Interpreter

Fr, 26.2.2021
| Original article from: Mass Spec Interpretation Services/James Little
A demo of NIST MS exact and similar structure search for finding model compounds is presented. A user can use their preferred drawing programs for inputting structures into the NIST MS Search program.
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Mass Spec Interpretation Services/James Little: Structure Searches with NIST MS Search and Using MS Interpreter

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 II 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
  • Primary Libraries of EI Spectra and Associated Structures
  • Select the libraries used for Exact Structure searches
  • Obtaining structures from chemical drawing program
  • Search for similar structures after inserting clipboard structure
  • Sending Structure from MS Search to drawing program
  • Tips for displaying structure search results
  • Tips for displaying related structures in structure searches
  • Search for exact structures
  • Using compare window to display multiple spectra
  • View of hit list structure search options utilized
  • MS interpreter for correlating structure to spectrum
  • Do the 3 isomers of methyl hydroxybenzoate fragment differently?
  • Any structure and associated spectrum sent to MS Interpreter
  • Accurate mass spectrum correlated to structure in MS Interpreter
  • Webinar references
  • Acknowledgements

Future parts will focus on:

The past sections have focused on:

James Little/Mass Spec Interpretation Services
 

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