CORDIS Project
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LearningStructurE focuses on discovering novel chemical structures by combining chromatography, high-resolution mass spectrometry, and machine learning. The project aims to enhance the understanding of environmental chemicals and their toxic effects by systematically identifying previously unknown chemical compounds.
Nearly half a million known chemicals have been deemed relevant for exposure studies and an even larger number of their transformation products are likely to co-occur in the environment.
This mind-blowing number of possible chemical structures makes it impossible to in-silico generate all these structures, let alone synthesise and analytically confirm them, thereby limiting the discovery of novel chemicals.
Today, the structural elucidation of chemicals detected with high resolution mass spectro…
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