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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Assorted colorful prescription pills, capsules, and tablets spilled out of an open glass medicine bottle
Discoveries

SIRIUS 🤝 BioTransformer: A Dream Team for Unraveling Drug Metabolism

Understanding the metabolic fate of pharmaceutical drugs is a critical component of modern drug discovery and safety testing. Tracking these metabolic changes is notoriously difficult. Identifying the precise structures of drug metabolites within complex mixtures remains a massive analytical bottleneck. To overcome this hurdle, we have integrated BioTransformer in SIRIUS. Researchers have benchmarked this approach using six diverse model drugs and found that it not only bypasses the need for exhaustive manual identification but actively expands our structural coverage of the metabolome.

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Close-up of deep purple monkshood flowers (Aconitum) in bloom with green meadow softly blurred in the background
Discoveries

Solving the Wolf’s Bane Puzzle: Breaking the Synthesis Bottleneck for Diterpenoid Alkaloid Therapeutics

Diterpenoid alkaloids represent an exceptionally complex class of plant metabolites, highly valued for their therapeutic properties. But their extreme structural complexity makes chemical synthesis practically unfeasible, while their trace abundance in wild plants creates a massive bottleneck for pharmaceutical scale-up. Bio-manufacturing in heterologous hosts offers a viable alternative. But how do these plants assemble the highly complex, medicinal alkaloids and what is the exact origin of their nitrogen building blocks?

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A piece of yellow-dyed fabric drying on a wooden rack in a field of yellow flowers
Discoveries

Cultural Heritage Preservation: SIRIUS for Identifying Yellow Dye Markers

Identifying the botanical origins of yellow dyes in ancient textiles is a notorious challenge due to the chemical overlap of common pigments across different plant species. This study introduces a robust metabolomics workflow designed to move beyond ubiquitous molecules like quercetin to find species-specific “Gold” chemical markers using SIRIUS.

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Close-up of a fern frond
Discoveries

Discovering a Novel Phenolic Compound in Fern With SIRIUS

The specialized metabolism of ferns remains a largely untapped frontier in the search for natural medicinal compounds. Using SIRIUS molecular structure annotation, researchers successfully identified a previously unknown lignan named blechnic acid B. This novel compound, found in Neoblechnum brasiliense, highlights the chemical diversity hidden within under-investigated plant lineages.

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A passageway in a cave whose walls are coloured red by the iron-rich rock
Discoveries

Exploring the Chemical Dark Matter of the Amazon’s Iron Caves with SIRIUS

Deep within the aphotic zones of the Amazon’s ferruginous caves, a hidden world of microbial “dark matter” holds immense potential as a source for pharmacological innovation. A pioneering metabolomic survey of these extreme environments isolates rare bacterial genera that thrive in these iron-rich landscapes. They use SIRIUS to identify and classify chemical features, including potent cyclopeptides demonstrating growth inhibition against cancer cell lines.

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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 mother lovingly holding her child on her lap
Discoveries

Environmental and Maternal Drivers of the Infant Gut Metabolome Revealed Using SIRIUS

The maturation of the gut microbiome during the first six months of life is a foundational process, playing a key role in metabolic programming and training of the immune system, but these patterns remain critically underexplored in populations from low- and middle-income countries. To address this gap, an observational, longitudinal study profiled the developing gut microbiome and metabolome in Bangladesh using a multi-omics approach. Systematic classification and metabolite annotation was achieved using SIRIUS. The overall aim was to understand how maternal and environmental factors—specifically delivery mode, maternal milk composition, and household water treatment—shape this foundational postnatal development.

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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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