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.
Discoveries

Green silver: Unveiling the role of biomolecules in plant-based nanoparticle synthesis with SIRIUS

Metal nanoparticles from gold, silver, iron, copper, and others, range in size from 1 to 100 nanometers and have a broad variety of applications in computing, optics, cosmetics, food industry, medicine, and water treatment. Silver nanoparticles, known for their antimicrobial properties, are effective for remediating contaminated waters. Plant extracts are used as reducing agents for the environmentally friendly synthesis of silver nanoparticles. To improve this synthesis, identifying the biomolecules involved in the process is crucial. UHPLC-QTOF-MS and SIRIUS identified the key phenolic compounds involved in the silver reduction.

Read More »
Franziska Hufsky 2023-06-28 No Comments
Discoveries

Befriend your competitor: SIRIUS identifies metabolite linked to dual-species biofilm pathogenesis in cystic fibrosis

In the world of microbiology, there’s an ongoing battle between different bacterial species competing for survival and dominance. However, under certain conditions, two species can actually thrive together in a dual-species biofilm. The cooperation between P. aeruginosa and S. aureus in cystic fibrosis leads to increased disease severity. But so far, only little is known about the chemical communication mechanisms between those bacteria. SIRIUS identifies a metabolite that could be related to the increased pathogenesis of this dual-species biofilm in cystic fibrosis.

Read More »
Franziska Hufsky 2023-06-14 No Comments
Discoveries

It’s in your breath: pediatric asthma diagnosis using SIRIUS compound annotation

Pediatric asthma poses diagnostic challenges due to its variable presentation. Breath analysis could be a game-changer in pediatric allergic asthma management. By identifying unique exhaled metabolic signatures using SESI-MS and SIRIUS, this cutting-edge approach distinguishes children with allergic asthma from healthy controls, aiding accurate diagnosis and personalized treatment.

Read More »
Franziska Hufsky 2023-05-26 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.

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