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Discoveries

See the impact of SIRIUS firsthand! This archive showcases exciting discoveries and major breakthroughs made by research groups worldwide. Explore how the power of SIRIUS is elevating small molecule data analysis across diverse fields, including drug discovery, human health, diagnostics, food industry, monitoring, microbiomics, environmental toxicology, and materials science. For an extensive list of publications by independent research groups using the SIRIUS software framework, click here.
Collaborations

Going Barcode-Free: Screening Massive Small Molecule Libraries for Early Drug Discovery

Our recent study co-authored by researchers at Bright Giant, FSU Jena, Leiden University and Oncode Institute introduces a major leap forward in affinity selection screening for early drug discovery: Self-Encoded Libraries. Our approach uses advanced mass spectrometry to screen hundreds of thousands of small molecules in a single experiment, bypassing the significant limitations of traditional high-throughput screening as well as affinity selection with barcoded libraries. It allows drug discovery teams to identify high-affinity drug candidates faster, more affordably, and against targets previously inaccessible to common screening methods.

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Franziska Hufsky 2025-11-04 No Comments
Discoveries

Uncovering Hidden Contaminants in Human Milk: Non-Targeted Biomonitoring with SIRIUS

Human milk is the ideal source of nutrition for infants, but growing concerns exist about the presence of chemical contaminants that can find their way into it. For years, scientists have relied on targeted analysis, a method that can only find what they are already looking for. In this non-targeted approach utilizing SIRIUS, researcher successfully identify common and previously unreported chemical contaminants and gain a more comprehensive understanding of the chemical exposures mothers and infants face.

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Franziska Hufsky 2025-10-22 No Comments
Wooden pipe in the forest from which spring water flows
Application Notes

Detecting pharmaceuticals and their transformation products with SIRIUS

Pharmaceutical pollution poses risks to ecosystems and human health, yet traditional annotation methods often miss transformation products—drug breakdown compounds that may be even more persistent. We demonstrate how SIRIUS enhances annotation of pharmaceuticals in Luxembourgish rivers, from precursor drug screening to transformation product screening. Our approach for environmental monitoring is relevant not only for pharmaceuticals but also for pesticides and industrial chemicals, whose degradation products may have significant environmental impacts.

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Franziska Hufsky 2025-04-28 1 Comment
Assorted liquor bottles in a bar. Plastic-related contaminants in liquor products were even found in glass packaging.
Discoveries

Screening extractables and leachables with SIRIUS: Plastic-related contaminants in liquor products

In a world where we’re becoming increasingly conscious of what we consume, understanding the potential presence of unexpected extractables and leachables in our food and drinks is paramount. Alcoholic beverages are of particular concern due to their increased affinity and extended storage periods. A non-targeted approach to analysis is essential for uncovering both known and unknown contaminants in our drinks. By analysing fragmentation patterns, SIRIUS predicts chemical structures of unknowns to identify unexpected contaminants and ensure safety of our food.

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Franziska Hufsky 2024-09-30 No Comments
Ketamine’s potential for treating neurological diseases such as depression, PTSD, and chronic pain has sparked significant interest within the medical and scientific communities. (Photo by Robina Weermeijer on Unsplash.)
Discoveries

Ketamine distribution in the brain: understanding drug metabolism with SIRIUS

Ketamine is known for its dual role as an anesthetic and an emerging antidepressant. Despite its long-standing clinical use, the metabolic pathways and pharmacokinetics of ketamine remain poorly understood. A study of ketamine metabolism in the pig brain using SIRIUS provides valuable insights into the distribution of ketamine and its metabolites in different areas of the brain.

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Franziska Hufsky 2024-04-18 No Comments
Discoveries

Quality control using SIRIUS: nutrient profiles of Spirulina and co

Microalgae, such as Spirulina, are promising sources of sustainable nutrition with rich nutrient profiles. Ensuring consistent quality of microalgae as dietary supplements requires a quality control method reporting about their chemical composition. Mass spectrometry-based metabolomics coupled with SIRIUS helps identifying primary and secondary metabolites with potential health benefits, including free fatty acids, polar lipids, and pigments.

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Franziska Hufsky 2024-03-25 No Comments
Discoveries

Hydrate your skin with “biotics”: Understanding the impact of pre/postbiotics on skin health

Our skin, beyond being a physical barrier, hosts a diverse community of microorganisms known as the skin microbiota. “Biotics” have gained attention for their potential to enhance the skin’s health, though their exact mode of action is still unclear. MS-based metabolomics has emerged as a powerful tool to characterize the chemical composition of the skin surface and correlate it with microbial communities. Using CSI:FingerID, researchers identified changes in the skin metabolome that are more pronounced than changes in the microbial composition, suggesting that even subtle shifts in microbial abundance can lead to significant effects on the skin.

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Franziska Hufsky 2023-09-22 1 Comment