Presentation Profile
Automated structural analysis for real unknown compounds by combining artificial intelligence (AI) with GC-HRTOFMS
Currently Scheduled: 10/11/2022 - 9:00 AM - 9:20 AM
Room: Convention Center Walkway
Main Author
Masaaki Ubukata - JEOL Ltd.
- Ayumi Kubo - JEOL Ltd.
- Kenji Nagatomo - JEOL Ltd.
- Azusa Kubota - JEOL Ltd.
Abstract:
Electron ionization (EI) is the most popular method used in gas chromatography-mass spectrometry (GC-MS) in which compounds are identified by mass spectral database search using EI mass spectra. Because the molecular ions are often weak or absent in EI mass spectra, identification of unknowns can be difficult by EI alone. We have a newly developed automated structure analysis method using artificial intelligence (AI) to predict EI mass spectra from chemical structures. We have already created a predicted EI mass spectra database for around 100 million compounds using our AI model. We will introduce this automated structural analysis method in detail.
