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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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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Discoveries

Potential risk of impurities in pesticides: Elucidating structurally related impurities using SIRIUS

Thiacloprid is a first-generation, widely used, neonicotinoid insecticide. Its persistence in the environment and potential adverse effects on human health have raised significant concerns. Elucidating the impurity profile of pesticides is crucial for assessing their environmental impact and potential risks, and setting acceptable limits for impurities. Using enhanced molecular formula identification with SIRIUS, researchers demonstrate an approach for identifying structurally related impurities in pesticides.

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