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Tranformation Product Prediction

Going beyond standard molecular structure databases, SIRIUS expands your search space by generating in silico libraries of predicted (bio)transformation and degradation products—dramatically simplifying the identification of drug metabolites and environmental breakdown products. SIRIUS integrates BioTransformer 3.0 to automatically generate bio-transformation products, as well as a Reaction Sketcher to define custom chemical reactions. This allows you to generate custom transformation product databases directly within the software, making it an invaluable feature for xenobiotic metabolism studies, environmental metabolomics, and drug discovery workflows. Instead of relying solely on static, pre-built structure databases, you can predict potential degradation pathways and search your LC-MS/MS data against these custom-generated candidate structures.

More Details in the SIRIUS Docs
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BioTransformer Website

This archive showcases discoveries and major breakthroughs in the field of biotransformations.

A forest bathed in sunlight. Lignin is essential for stability of wood.
Discoveries

Adding value to by-products: Unraveling the complex structure of lignin with SIRIUS

Despite being one of Earth’s most abundant polymeric organic compounds, lignin is often considered a lower-value byproduct in industrial processes. Converting lignin into valuable chemicals or biomaterials requires a thorough structural characterisation of depolymerised products. This non-targeted analysis method involving 2D liquid chromatography and high-resolution tandem mass spectrometry uses SIRIUS in versatile ways to unravel the complex structures of depolymerized lignin.

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Franziska Hufsky 2024-02-01 3 Comments
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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Franziska Hufsky 2023-09-11 No Comments
Newborn baby feet
Discoveries

Long-term storage in biobanks: Identifying unstable metabolites with SIRIUS

Neonatal dried blood spots are not only important for newborn screening but also a powerful source for investigating the potential metabolic etiologies of various diseases using untargeted LC-MS-based metabolomics. So far it is unclear whether the metabolites in those samples remain stable in storage. SIRIUS helps to investigate the stability of metabolites and classes of molecules.

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Franziska Hufsky 2023-05-11 No Comments