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Updated: Jan 10, 2026

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry UPLC-MS
Published on: March 14, 2013
Simulating Tandem Mass Spectra for Small Molecules using a General-Purpose Large-Language Model
1Integrated Data Science Laboratory for Metabolomics and Exposomics, Department of Environmental Medicine, Icahn School of Medicine at Mount Sinai, New York, NY, 10029, USA.
Abstract:
We show a practical application of the Google Gemini large-language-model for simulating tandem mass spectra for compounds from the Blood Exposome Database. This approach bypasses the need for domain-specific model training, suggesting that the chemical fragmentation knowledge could be latently encoded within the Gemini model. General-purpose LLMs represent a useful and accessible tool for expanding in-silico spectral libraries and may accelerate the compound annotation in mass spectrometry-based metabolomics and exposomics.
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