chemical classification Archives

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.

Franziska Hufsky 2026-02-24 No Comments

Discoveries

SIRIUS in the Jena Experiment: It’s a Battle for Resources, Not a Break from Pests

In a biodiverse ecosystem, it’s often assumed that plants have safety in numbers—that a mix of species will confuse pests and dilute disease pressure, allowing individual plants to save energy on defences and focus on growth. But is this ecological truism always the case? A recent study from the long-running Jena Experiment uses untargeted metabolomics and SIRIUS for feature annotation and compound class prediction. They found that for many plants in a diverse community it is less about relaxing their defences and more about adapting to intense competition for light and nutrients.

Franziska Hufsky 2025-11-18 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

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

Collaborations

Why Training Data Matters: Exploring Coverage Bias in Small Molecule Machine Learning

Machine learning is transforming analytical chemistry by enabling predictions of small molecule properties, crucial for drug development and other applications. However, ensuring reliable results requires careful selection of training data to avoid biases that can mislead models. Here, we explain why it was important to prepare high-quality training datasets for the machine learning methods in SIRIUS, especially given that many widely used datasets fail to evenly represent the diversity of biomolecular structures.

Franziska Hufsky 2025-01-20 No Comments

Discoveries

a-MAIZE-ing: Sustainable Pest Control Investigated with SIRIUS

Agriculture has always been a dance with nature, requiring farmers to constantly adapt to changing conditions. One particularly promising method that has emerged over recent decades is push-pull technology, a strategy that uses nature’s own defenses to protect crops and boost yields. Using SIRIUS, researchers uncovered metabolites in push-pull maize that enhance its natural defense against pests.

Franziska Hufsky 2024-10-28 No Comments

Discoveries

Thawing permafrost: Another step towards assessing the consequences

Thawing permafrost, caused by climate change, releases stored carbon into the atmosphere, accelerating global warming. The enzyme latch hypothesis suggests that low-oxygen conditions in wetlands slow down enzymatic polyphenol degradation and carbon release. But are oxygen-dependent phenol oxidases really the only enzymes that microbial communities have in their arsenal? Or should we perhaps take a closer (metatranscriptomic and metabolomic) look at the microbially catalysed carbon cycle?

Franziska Hufsky 2024-06-06 No Comments

Microbial breakdown, facilitated by microorganisms like bacteria and fungi, plays a pivotal role in decomposing organic matter. (Image by Thomas Breher on Pixabay)

Discoveries

SIRIUS on the body farm: Investigating microbial decomposers

Microbial decomposers break down human remains, recycling nutrients and influencing ecosystem dynamics. Is there a universal microbial decomposer network that assembles in response to mammalian remains? How does the network and the cadaver-derived nutrient pool change during the decomposition process and can this microbial community change be used for predicting time since death for forensic purposes?

Franziska Hufsky 2024-02-23 No Comments

Discoveries

Life at the bottom of the sea: Chemical classes of exometabolites investigated with SIRIUS

Examining seawater presents an enduring challenge due to the complexity of molecules present in trace amounts and their dynamic nature. The lowest ecological region of the sea is inhabited by holobionts, such as sponges, which significantly shape the marine chemical landscape through the release of diverse exometabolites. In addressing the need to capture these molecules immediately after release, a novel underwater device was developed, allowing in situ collection and enrichment without harming organisms. To test the device, researchers investigated exometabolites of sponges in the Mediterranean sea using untargeted mass spectrometry and SIRIUS to understand the chemical class distribution. This approach holds promise for studying endangered species in marine protected areas, assessing seasonal variations in exometabolite production, and monitoring toxins or human impacts in the marine environment.

Franziska Hufsky 2023-11-30 No Comments

Chemical Classification