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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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Free NIST Data Processing Software Lab for Universities - Part 9: 58,456 Additional Spectra for NIST Demo Search in Free Laboratory Resource for Universities

Su, 19.5.2024
| Original article from: Mass Spec Interpretation Services/James Little
In the ninth part, we will look at 58,456 additional reference spectra for NIST demo search
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  • Photo: James Little:Free NIST Data Processing Software Lab for Universities - Part 9: 58,456 Additional Spectra for NIST Demo Search in Free Laboratory Resource for Universities.
  • Video: James Little: Free NIST Data Processing Software Lab for Universities - Part 9: 58,456 Additional Spectra for NIST Demo Search in Free Laboratory Resource for Universities.

This series of instructional videos will introduce you to FREE resources for creating a gas chromatography-mass spectrometry (GC-MS) laboratory for college and graduate or even advanced high school level students. It could also be used as a self-study course. It demonstrates the power of electron ionization (EI) MS data obtained with GC-MS systems in the characterization of mixtures with computer library searches.

The NIST MS Search software and associated programs are utilized to process data and perform library searches. Two different chemical drawing programs can be employed to enter structures into the NIST program for structure searching and to determine if observed fragments are consistent with theoretical fragmentation mechanisms and isotope ratios using MS Interpreter.

Skills Demonstrated:

Videos, handouts, and resources are supplied to aid both teachers and students. Parts 1-4 could be used separately to form a more condensed lab with the most essential parts.

  • Searching EI (electron ionization) spectra using the NIST search software
  • Processing of EI data files using NIST/AMDIS software
  • Drawing chemical structures with drawing programs for transfer to NIST program
  • Searching NIST formatted libraries by structure
  • Correlating structural fragments in a mass spectrum to substructure using NIST/MS Interpreter
  • Creating User Libraries

FREE resources include the following:

  • Instructional videos and associated handouts
  • Copy of NIST17 Library Search Software
  • EI GC-MS data files supplied by NIST for processing with AMDIS
  • Additional EI GC-MS files
  • AMDIS deconvolution software for processing GCMS data files
  • NIST MS Interpreter for understanding and correlating EI fragment ions to substructures
  • NIST library of 2,373 EI mass spectra
  • Additional EI reference spectra in 5 free libraries (58,456 spectra/34,939 structures)
  • ACD ChemSketch structural drawing program for personal and academic use
  • Mass Spec Calculator Chemical Drawing Program, free, no limitations

In the ninth part we will look at:

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

  • Overview of libraries
  • Brief description of origin of the 5 libraries
  • Lib2NIST for MONA conversion
  • Relative Quality and Displaying Source in Search
  • Installing the libraries in Demo Search
  • Updating index files
  • Setting up libraries to search

Other parts of this series are focused on:

James Little/Mass Spec Interpretation Services
 

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