Wiley Seminar - Part II: Structure Searches with NIST MS Search and Using MS Interpreter
A demo of NIST MS exact and similar structure search for finding model compounds is presented. A user can use their preferred drawing programs for inputting structures into the NIST MS Search program.
Th, 25.2.2021| Original article from: Mass Spec Interpretation Services/James Little
Mass Spec Interpretation Services/James Little: Structure Searches with NIST MS Search and Using MS Interpreter
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 II will cover:
Detailed Handouts including tables of content are available in the LabRulezGCMS library.
- Webinar topics
- Help Files for NIST Search
- General Windows commands/functions
- Primary Libraries of EI Spectra and Associated Structures
- Select the libraries used for Exact Structure searches
- Obtaining structures from chemical drawing program
- Search for similar structures after inserting clipboard structure
- Sending Structure from MS Search to drawing program
- Tips for displaying structure search results
- Tips for displaying related structures in structure searches
- Search for exact structures
- Using compare window to display multiple spectra
- View of hit list structure search options utilized
- MS interpreter for correlating structure to spectrum
- Do the 3 isomers of methyl hydroxybenzoate fragment differently?
- Any structure and associated spectrum sent to MS Interpreter
- Accurate mass spectrum correlated to structure in MS Interpreter
- Webinar references
Future parts will focus on:
Part III: AMDIS (NIST) for Processing EI Mass Spectral Data Files
The past sections have focused on:
James Little/Mass Spec Interpretation Services