Posted by: tvasailor | August 17, 2020

Effective Use of EI Mass Spectral Databases in Unknown Identifications

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GC-MS ID header

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 following links are for either my personal YouTube or Wiley recordings:

My Personal YouTube Recordings of Parts I-V

Detailed Handouts including tables of content are shown below:

Part I: Spectral Searches with NIST MS Search-12-27-20
Part II: Structure Searches with NIST Search and MS Interpreter-12-27-20
Part III:  AMDIS (NIST) for Processing EI Mass Spectral Data Files 12-27-20

Part IV: Advanced NIST Hybrid Search of EI Spectra-12-27-20
Part V: Creating and Sharing User EI and MS/MS Libraries-12-27-20

Handouts_Pt. 1-Pt. V-zipped_12-27-20

Other Webinar Resources:

Example of NIST Hybrid Search Identification of PCP Related Unknown
Hybrid Search EI example
Using with Manufacturers Data Processing Software
Buy a copy! Distributors of NIST Libraries

DeltaMass Table for Hybrid Search
Importing Mass Spectra to NIST Search Program
NIST Pipeline Program for Adding New Spectra
MS_Interpreter Correlating Structure to Spectrum
NIST Tutorials and Settings for AMDIS-10-15-20
LC-MS/MS Identification of Unknowns with NIST Search

Importance of Library Searches in the Chemical Industry
Example Files for Part III AMDIS Webinar
Example Spectra/Structures in Library Format Parts I-V
Wiley Library User Manual with Spectral Source Codes
NIST Free Downloads of Software/Libraries/Tools-9-29-20
AMDIS and NIST Search User Manuals-9-7-20
NIST MS at ASMS 2020
Description of NIST2020 Software and Library Release by David Sparkman
MS Interpretation Training by David Sparkman

Wiley, NIST, and user-created 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 seminars will demonstrate the use of the NIST (National Institute of Standards and Technology) software suite for searching these EI libraries.  The software includes MS Search, MS Interpreter, and AMDIS plus ChemSketch for structural drawing. The series should be useful to a wide variety of research and developmental scientists involved in medical, environmental, industrial, forensic, and biological disciplines.

Hybrid Search Resources from Others:

Gary Mallard from NIST a “real-world” example of a fentanyl-related compound from his work.

Hybrid EI Fentanyl Example

Arun Moorthy and Gary Mallard also presented an excellent workshop showing applications of the hybrid search in forensic applications.  The PDF file used in the seminar are shown below.  One will have to register on the website to see the video.

Hybrid vs. Similar Search Slides in PDF:  Identifying Seized Drugs Using Mass Spectral Library Searching
Hybrid vs. Similar Search Webinar:  Identifying Seized Drugs Using Mass Spectral Library Searching

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