Presentation Profile
Structure Analysis of Unknown Compounds using GC/HR-TOFMS and a Predicted EI Mass Spectral Database Compiled by Machine Learning
Currently Scheduled: 10/11/2023 - 8:20 AM - 8:40 AM
Room: Wisteria
Main Author
Masaaki Ubukata - JEOL Ltd
Abstract:
Electron ionization (EI) is the most popular method used in GC-MS, and compounds are often identified using an EI mass spectral database. Because molecular ions are often weak or absent in EI data, identification of unknowns can be difficult by EI alone. Soft ionization (SI) can be helpful for obtaining the molecular ions when EI cannot. However, structural formulae still had to be determined manually using chemical compositions after the EI and SI data analysis. Recently, we have developed a new automated structure analysis workflow, which uses machine learning to predict EI mass spectra from chemical structures. In this study, we introduce a polymer materials application using this workflow.
