Free NIST Data Processing Software Lab for Universities

 

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This web page contains 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 theroretical fragmenation 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.

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

FREE resources include the following:

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

Instructional YouTubes or Download All Videos in Zipe File:

Part 1: Very Basic Theory of GCMS Analyses (25 min)
Part 2: Installation of Software (8 min)
Part 3: Library Searches (10 min)
Part 4: Processing GCMS Data with AMDIS (32 min)
Part 5: Understanding EI Fragmentation with MS Interpreter (22 min)
Part 6: Structure Searches with Input from ChemSketch (12 min)
Part 7: Creating a User Library (20 min)
Part 8: Advanced Processing with NIST Software (19 min)
Part 9: 58,456 Additional Reference Spectra for NIST Demo Search (19 min)
Part 10:  AMDIS Difficulties and Ways to Overcome Them (18 min)
Part 11:  (Advanced) Tracking Complex Coelution with AMDIS and NIST Search (50 min)

All Videos Download MP4 format from Zip File

Associated Handouts for Videos, Single or All in Zip File:

Part 1: Very Basic Theory of GCMS Analyses
Part 2: Installation of NIST Software
Part 3: Library Searches
Part 4: Processing GCMS Data with AMDIS
Part 5: Understanding EI Fragmentation with MS Interpreter
Part 6: Structure Searches with Input from ChemSketch
Part 7: Creating a User Library
Part 8: Advanced Processing with NIST Software
Part 9: 58,456 Additional Reference Spectra for NIST Demo Search
Part 10: AMDIS Difficulties and Ways to Overcome Them
Part 11:  (Advanced) Tracking Complex Coelution with AMDIS and NIST Search

All Handouts Download in PDF Format from Zip File

Resources

NOTE: Originally downloaded EI Libraries and MSMS libraries had an alias.msd file which will keep the library from working properly, just delete it from each library folder!

NIST Software Download
58,456 Additional Reference EI Spectra for NIST Demo Search
ACD Free Software (structure drawing program personal/academic use)
Mass Spec Calculator Professional (free structure drawing program)
Additional Metabolome EI Partial Spectra >(2,593 spectra)
Additional EI Files (See Part 10 for applications)
Class Exercise: Drug File Examples (see read me in zip file)
Test Files Used in Part 11 Tracking Complex Coelution with AMDIS and NIST Search
NIST MS Search Manual
NIST AMDIS Manual
Full Version Training
Marry Mr. Mass Spec

Advanced Seminars on Illicit Drug Identification by GC-MS

Seminar 1
Seminar 2

LC-MSMS Library Searches with NIST Demo Software

The Demo version of NIST software can also be used to search MSMS spectra. However, AMDIS does not process MSMS data and no demo files or spectra are downloaded with the software. The data files would need to be processed by a manufacturer's data processing program and transfered to the NIST search for processing. This capability is found in many manufacturers' software programs.

I have a course on MSMS processing with NIST software for the full version of the NIST search. Most of it would be useful for learning how to perform searches in the NIST Demo search program. I have links below to the course and also free reference libraries.

Course NIST Search for MSMS Data
Free MSMS Reference Spectra (733,033) and Structures (653,330)
Important Information on FREE MSMS Libraries
Practical HPLC Simulator

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