AI method predicts retention times of small molecules more reliably | HappeningNow.news

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AI method predicts retention times of small molecules more reliably

Whether in drug discovery, environmental analysis or metabolomics: anyone analyzing complex biological samples often needs to identify the small molecules they contain.

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Researchers at Friedrich Schiller University Jena, together with collaborators from Helmholtz Zentrum München and the Technical University of Munich, have created a new AI‑based method for predicting the retention times of small molecules. The technique targets a long‑standing challenge in analytical chemistry that affects drug discovery, environmental analysis and metabolomics. By improving prediction reliability, the approach aims to streamline identification of compounds in complex biological samples.

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