Biotransformation Prediction

In SIRIUS 6, biotransformation prediction is achieved through the seamless integration of BioTransformer 3.0. 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 metabolic pathways and search your LC-MS/MS data against these custom-generated candidate structures.

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

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.

Franziska Hufsky 2023-09-11 No Comments

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.

Franziska Hufsky 2023-05-11 No Comments