We’re excited to introduce the latest version of SIRIUS with powerful new features (v6.2/6.3) to enhance small molecule identification:
✨ Biotransformer 3.0 integration: Bio-transformations can now be automatically created during the custom database import process.
✨ Substructure validation by spectral library analog search: By highlighting shared substructure explanations and neutral losses observed in analogs you can verify if the shared structural core of a spectral library analog explains the observed data.
✨ Structure Sketcher: Manually modify existing database candidate structures and instantly re-score them against the predicted molecular fingerprint.
✨ Kendrick Mass Defect plots for homologous series: Rapidly visualize, group, and annotate structurally related molecules that share a common scaffold but differ by repeating units without requiring prior library matches.
✨ Software tour guides: This guided onboarding system uses contextual overlays, tooltips, and step-by-step walkthroughs to familiarize you with the software.
✨ Improved result views: The LC-MS View and the Library Matches View have been redesigned.
Explore the new features and elevate your mass spectrometry data analysis.
News
SIRIUS 6.3 is here
Workshop Recap
Automated Annotation with SIRIUS 6
We had an incredible turnout, with over 80 interested (future) SIRIUS users filling the room.
We demonstrated how SIRIUS 6 is transforming small molecule annotation by going beyond traditional spectral libraries. By combining structural database searching and molecular structure generation, SIRIUS 6 offers a powerful, integrated approach to annotation. We also highlighted the seamless integration of spectral libraries for robust validation through analog searching.
It was inspiring to see such strong interest in advanced metabolomics tools. We wrapped up with a vibrant 20-minute Q&A.
Thanks to everyone who joined and engaged so actively!
Talk at Metabolomics 2025
Novel transformation product annotation with SIRIUS
In this talk, we’ll introduce a new, transparent and interpretable workflow built into SIRIUS that combines structure generation with BioTransformer, annotation via CSI:FingerID, high-speed spectral & analog search with a novel linear-time cosine similarity algorithm and combinatorial fragmentation to annotate substructures & MS/MS peaks.
SIRIUS at Metabolomics 2025
We’re thrilled to share our SIRIUS contributions at Metabolomics 2025 in Prague! 🇨🇿
We can’t wait to engage with the metabolomics community, share our expertise, and showcase how SIRIUS 6 is empowering more confident, comprehensive analyses.
SIRIUS Short Course Tutorial Series
We are excited to announce our new tutorials on YouTube! Whether you’re a new user or looking to refresh your skills, our tutorials will guide you through the essential features of SIRIUS 6 to help you get the most out of your data.
Poster at ASMS 2025
Learn how SIRIUS empowers the annotation of transformation products, crucial for environmental monitoring, and how we’re validating results with spectral library analog search.
Come by to learn more about SIRIUS and discuss how it can accelerate your research!
Join the SIRIUS community
What began as an academic project for molecular formula identification has grown into an all-in-one software solution for small molecule identification that combines powerful structure annotation methods with multiple validation levels.
SIRIUS is widely recognized and trusted within the global scientific community, processing millions of queries each year. A huge thank you to all the users for years of collaborative development and contributions and for the trust and value you are placing in SIRIUS.
Would you like to get started or are you curious about how SIRIUS can support your work? This is a great time to get involved.
Experience SIRIUS in use at ASMS
We’re excited to see how researchers and partners are showcasing SIRIUS for small molecule annotation, even in the most complex analytical workflows.
Don’t miss the chance to gain first-hand insights.
Agilent Breakfast Session
Join us at ASMS 2025!
Join us as we showcase SIRIUS, the all-in-one software solution for comprehensive small molecule annotation. SIRIUS revolutionizes your mass spectrometry analysis with its AI-driven methods for small molecule structure elucidation.
Visit us at Booth #208. Our team is looking forward to connect and exchanging ideas with you.
How to Screen for Transformation Products
Chemical breakdown products of pharmaceuticals, pesticides, or industrial chemicals can be more persistent, bioaccumulative, and even more harmful than the original compounds. As most of them are not contained in spectral libraries or structure databases, they remain unidentified, posing long-term risks to ecosystems and public health.
Our latest tutorial walks you through non-targeted screening of transformation products using SIRIUS.
Detecting pharmaceuticals and their transformation products with SIRIUS
Pharmaceuticals in wastewater aren’t just about the active drugs—they break down into transformation products that can be even more toxic, persistent, and bioactive. These hidden contaminants often escape detection by traditional methods. With SIRIUS, we screened 92 river water samples for precursor drugs and transformation products. We found 80 drugs and 292 transformation products, many invisible to traditional methods.