molecular structure annotation Archives

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.

Franziska Hufsky 2026-05-12 No Comments

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.

Franziska Hufsky 2026-05-05 No Comments

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.

Franziska Hufsky 2026-03-19 No Comments

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.

Franziska Hufsky 2025-11-11 No Comments

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.

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.

Franziska Hufsky 2025-10-22 No Comments

Collaborations

How to Constrain the Molecular Structure Search Space with Chemical Labeling

Unlocking the chemical ‘dark matter’ in metabolomics is a persistent challenge. A new approach addresses this by integrating derivatisation reactions for chemical labeling directly into the mass spectrometry workflow. It provides crucial structural information which is fed into small molecule annotation tools like SIRIUS to significantly constrain the molecular structure search space and boost annotation accuracy, even for previously undiscovered compounds. This powerful approach offers a scalable solution to unlock the vast, uncharted chemical space of the metabolome.

Franziska Hufsky 2025-09-15 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.

Franziska Hufsky 2025-04-28 1 Comment

Collaborations

Unlocking a Greater Perspective: Mapping the Chemical Space of Biomes Using SIRIUS

Untargeted mass spectrometry is a powerful tool for analyzing the immense chemical complexity of natural environments. However, interpreting such large datasets remains a significant challenge. To overcome this, researchers have developed an innovative approach using SIRIUS that prioritizes chemical profiling over exhaustive identification. This method allows for more effective comparisons of (micro-)biomes, providing deeper insights into biochemical diversity across different environments.

Franziska Hufsky 2025-02-13 No Comments

Molecular Structure Annotation