Linkedin image/svg+xml Youtube
User

Molecular Structure Annotation

SIRIUS uses the molecular fingerprint to efficiently search massive molecular structure databases to identify the most likely structure candidate for your unknown compound. SIRIUS ships with a wide range of built-in databases. By default, SIRIUS searches in a biomolecule structure database. It can also search in the (extremely large) PubChem database. Additionally, users can enhance the search capabilities by adding custom databases with their own structures.

Watch Tutorial
More Details in the SIRIUS Docs
Original Publication

This archive showcases discoveries and major breakthroughs made by research groups worldwide using the SIRIUS’ molecular structure annotation feature.

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.

Read More »
Franziska Hufsky 2023-05-11 No Comments
Radula complanata
Discoveries

A liverwort under stress: compound classification with SIRIUS to detect metabolic shifts

Liverworts are chemically diverse plants with unique cell organelles responsible for the synthesis and storage of specialized metabolites. Untargeted metabolomics was used to analyze the metabolic stress response of liverworts without isolating individual metabolites. SIRIUS classified the affected compounds, and helped to map the biochemical pathways of the unique stress response of liverworts compared to vascular plants.

Read More »
Franziska Hufsky 2023-03-31 No Comments
Discoveries

Scouring the oceans: Revealing the chemical potential of marine microorganisms with SIRIUS

Marine microorganisms offer a rich source of bioactive compounds with unique structures and remarkable biological activity. This makes them an important resource for the search for new therapeutic compounds, which is one of the most pressing challenges of our time. To narrow down the search to the most promising microorganisms, SIRIUS is nearly doubling the number of natural products annotated to estimate the chemical potential of microbial extracts.

Read More »
Franziska Hufsky 2023-03-23 No Comments