Presentation Profile
Construction of an in silico EI mass-spectral library for polymeric material analysis using pyrolysis-GC/MS and machine learning
Currently Scheduled: 10/16/2024 - 1:35 PM - 1:55 PM
Room: Wisteria
Main Author
Masaaki Ubukata - JEOL Ltd
Abstract:
When polymeric materials are measured by Py-GC/MS, observed pyrolyzates derived from the polymers may not be registered in commercially available EI mass-spectral libraries, making them difficult to identify by library search. We attempted to solve the problem of pyrolyzates not registered in mass-spectral libraries by constructing a virtual mass-spectral library by combining a method of calculating the pyrolysis reaction of polymers with a method of predicting EI mass spectra using machine learning. In this study, we introduce a polymer materials application using predicted EI mass spectral database of pyrolyzates by in-silico.
