Discoveries

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

A variety of crispy fried food dishes served together
Discoveries

SIRIUS-ly Toxic: Mapping Unknown Urinary Biomarkers Derived from Deep-Fried Foods

Every day, our bodies encounter millions of foreign chemical compounds. Among the most dangerous are reactive electrophilic species—unstable molecules that can bind to DNA and proteins, potentially leading to chronic diseases. Fortunately, our bodies fight back using glutathione conjugation, excreting these toxins as urinary mercapturic acid conjugates (MACs). But until now, checking urine to see exactly what toxins we’ve been exposed to was incredibly difficult because standard tracking methods miss highly unstable chemical structures. Researchers developed an analytical strategy that dramatically expands our ability to profile the urinary “adductome”. By pairing high-resolution mass spectrometry with customized database construction and automated computational annotation using SIRIUS, this workflow uncovers hundreds of previously untraceable biomarkers.

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An offshore platform with lots of cranes. The sea and mountains can be seen in the background
Discoveries

Revealing the Hidden Burden of Offshore Discharges with SIRIUS

Offshore produced water discharges introduce over 240 billion liters of complex chemical mixtures into the marine environment annually. In a case study using produced water from North Sea offshore oil platforms, researchers demonstrated that traditional monitoring significantly underestimates the persistence of discharged chemicals. They introduce a novel analytical framework using advanced non-target analysis and computational workflows, including SIRIUS to highlight a significant “hidden burden” of persistent pollutants.

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A non-stick frying pan in which a fried egg is being cooked
Discoveries

Reducing PFAS Emissions: Efficacy of Abatement Systems at Fluoropolymer Plants Investigated Using SIRIUS

Fluoropolymer production plants are an obvious source for PFAS emission into our environment. They have invested in abatement systems to curtail the emission of PFAS but their efficacy has not been reported in peer-reviewed literature. A recent study investigates their efficacy and reveals a more complex emission profile than previously understood. In a suspect screening approach using SIRIUS, they detected a homologous series of previously overlooked polymerization byproducts.

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Discoveries

SIRIUS in Space: The ISS metabolome

As we prepare for longer human missions beyond Earth, understanding the invisible ecosystems of space habitats has become critical for astronaut health. The International Space Station (ISS) is not just a home and laboratory—it is also a closed microbial and chemical environment unlike anything on Earth. This study mapped the ISS microbiome and metabolome in unprecedented detail, uncovering its vast chemical “dark matter” using SIRIUS.

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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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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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