SIRIUS plays a significant role in prioritization strategies for non-target screening in environmental samples. Its primary function is to generate molecular fingerprints from MS/MS data, which are then used for compound identification or toxicity prediction.

A. Torres-Agullo et al. J. Chromatogr. A (2025) doi: 10.1016/j.chroma.2025.465944

Although direct structural information may not always be available, specific structural details, such as the presence of function groups, can be obtained from MS/MS spectra using SIRIUS. These molecular fingerprints serve as crucial inputs for other predictive models, such as toxicity predictions, even when the exact identity of a compound is unknown.

A. Canchola et al. Environ. Int. (2025) doi: 10.1016/j.envint.2025.109404

mzio and Bright Giant have partnered to seamlessly connect mzmine with SIRIUS. Today we are thrilled to present this one-click, automated integration to deliver a rapid and convenient non-targeted analysis experience.

Read the full press release.

We are absolutely honored and excited that our newest publication on our tag-free screening platform has been highlighted by Derek Lowe on his Science Magazine blog, “In the Pipeline”, about drug discovery and the pharma industry.

E. van der Nol et al. Nat. Commun. (2025) doi: 10.1038/s41467-025-65282-1

The newest Agilent Technologies MassHunter Explorer 2.0 release integrates direct access to advanced unknown compound elucidation with SIRIUS.

Now, you can send statistically significant features directly to SIRIUS for advanced molecular formula annotation, structure prediction, and compound classification.

We’ve launched a quick user survey to hear directly from you about how you’re using SIRIUS, its impact on your work, and the challenges you’d love to see solved.
Your insights will influence upcoming features and improvements.

Start survey.

🥇 SIRIUS has emerged as the leading suite for molecular structure annotation from MS/MS data

A recent review on mass spectrometry-based metabolomics for natural product research positions SIRIUS as the leading suite for molecular structure annotation, because of its comprehensive and modular design, its proven ability to handle large-scale analyses, and its integration of multiple powerful subtools that address various aspects of annotation.

Download SIRIUS now!

A. Rutz et al. Nat. Prod. Rep. (2026) doi: 10.1039/D5NP00034C

Do you ever look at the best hit from a structure database search and instantly know how to improve it?
In SIRIUS, your chemical intuition just got a powerful new tool: the Structure Sketcher. This new tool empowers you to manually refine and modify candidate structures, turning initial hypotheses into high-confidence annotations. It’s the perfect way to apply your expertise and improve your results.

Learn how to use the Structure Sketcher in our new tutorial.

We’re blown away by the growth of the SIRIUS community! The demand for accurate small molecule identification is accelerating, and we’re seeing unprecedented usage and impact of our software across the globe. Thank you for being part of this journey.