Effective Use of EI Mass Spectral Databases in Unknown Identifications - Part V: Creating and Sharing User EI and MS/MS Libraries
Th, 10.10.2024
| Original article from: Mass Spec Interpretation Services/James Little
- Photo: James Little: Effective Use of EI Mass Spectral Databases in Unknown Identifications - Part V: Creating and Sharing User EI and MS/MS Libraries
- Video: james little: Wiley Seminar: Creating and Sharing NIST USER EI Libraries
NIST, Wiley, and user-created EI 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 webinars will demonstrate the use of the NIST software suite including the NIST Search, AMDIS, and MS Interpreter for searching EI libraries. The series should be useful to a wide variety of research and developmental scientists involved in medical, environmental, industrial, forensic, and biological disciplines.
The webinars demonstrate both Versions 3.0 (2023) and V2.4 of the NIST search. If you are using V3.0, start with Part 0. If you are using V2.4, start with Part I.
Today, we will look at:
Part V: Creating and Sharing User EI and MS/MS Libraries
- 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
Detailed Handouts including tables of content are available in the LabRulezGCMS library
Other parts of this series are focused on:
- Part 0: Changes in EI NIST23 Program (V3.0) (video only)
- Part I: Spectral Searches with NIST MS Search
- Part II: Structure Searches with MS Search and Using MS Interpreter
- Part III: AMDIS (NIST) for Processing EI Mass Spectral Data Files
- Part IV: Advanced NIST Hybrid Search of EI and MS/MS Spectra
- Part V: Creating and Sharing User EI and MS/MS Libraries (this part)
- Part VI: Creating and Using Retention Indices in NIST Software
- Part VII: Tracking Complex Coelution with AMDIS and NIST Search
Higher quality videos can be downloaded here:
Other Webinar Resources:
- Test Files Used In Part VII for Tracking Coelution in Complex Mixtures with AMDIS and NIST
- New NIST23 Brochures and Purchasing
- NIST23 ASMS Presentation Houston, TX
- NIST 23 Separation Science Article by David Sparkman
- NIST and AMDIS User Manuals
- NIST Approach for Creating Libraries
- Databases Listed in Version 3.0 (2023)
- ACD Free Software (structure drawing program personal/academic use)
- Mass Spec Calculator Professional (free structure drawing program)
- Using with Manufacturers Data Processing Software
- Delta Mass Table (Excel Format)
- Delta Mass Table (PDF format)
- Hybrid Search/ChemSpider/SciFinder for Illicit Drug Identifications
- Importing Mass Spectra to NIST Search Program
- MS_Interpreter Correlating Structure to Spectrum
- NIST Tutorials and Settings for AMDIS
- Example Files for Part III AMDIS Webinar
- Example Spectra/Structures in Library Format Parts I-V
- Wiley Library User Manual with Spectral Source Codes
- Using with Manufacturers Data Processing Software
- Components in Free MONA Libraries
- MONA Library in EI format
- MONA and Other Free Libraries, 60,829 EI Spectra (see read_me in zip file)
James Little/Mass Spec Interpretation Services
