Wiley Seminar - Part I: Spectral Searches with NIST MS Search
A demo of NIST MS search for identifying components in EI GC-MS analyses is presented. The data is acquired on a variety of GC-MS systems then sent to the NIST MS search for processing.
We, 17.2.2021| Original article from: Mass Spec Interpretation Services/James Little
Mass Spec Interpretation Services/James Little: Wiley Seminar: Spectral Searches with NIST MS Search
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 I will cover:
Detailed Handouts including tables of content are available in the LabRulezGCMS library.
- NIST Mass Spectrometry Software and Wiley Libraries
- Help Files for NIST Search
- General Windows commands/functions
- Customizing the windows
- Tour of NIST Search Program
- Critical parameters for searching library
- Setting up presearch parameters
- Primary Libraries of EI Spectra and Associated Structures
- Other EI Libraries: Wiley/NIST Combined and specialty
- Selecting the libraries used for spectral searches
- Select the libraries used for similar structure searches
- Selecting limits to avoid high match factors for partial spectra
- Constraints applied to hit list after the list is determined
- Saving setup of standard search parameters
- Searching demonstration/Tip No. Synonyms and databases
- Reverse match for mixtures versus standard match .
- Display of related species
- InChIKey field link to PubChem on web
- Updating indices in older libraries
- Library spectra m/z values by nominal not exact mass
- Retention indices (Kovat) determined by users in AMDIS
- Different derivative displays
- Using NIST software to obtain proposed nominal MW and substructures
- Webinar references
Future parts will focus on:
James Little/Mass Spec Interpretation Services