News
#SIRIUSDiscoveries
Is breast cancer risk linked to drinking water quality? Potential link between chemicals in drinking water and regional differences in breast cancer incidence in California.
#SIRIUSFeatures
Integrated LC/MS Preprocessing: Stop wrestling with complex LC/MS data cleanup!
SIRIUS offers integrated preprocessing tools that automate the essential, time-consuming steps of preparing your complex LC/MS data for high-throughput analysis.
SIRIUS offers integrated preprocessing tools that automate the essential, time-consuming steps of preparing your complex LC/MS data for high-throughput analysis.
Making small molecule annotation more accessible
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.
SIRIUS in space
A recent study by researchers at UC San Diego has provided the most extensive look yet at the microbial and chemical landscape of the ISS. Using multi-omic sequencing and untargeted metabolomics, they created a comprehensive 3D map of the space station's surfaces.
Only about 3% of the chemical features could be annotated by matching them against existing spectral libraries. This "dark matter" of unknown molecules required advanced computational tools. Our SIRIUS software was used to tackle this unknown territory, dramatically increasing the characterization of these molecules from 3% to nearly 97%! This allowed researchers to identify distinct "chemical hotspots" linked to different module functions, from corrosion inhibitors near exercise equipment to urinary metabolites near the hygiene unit.
Only about 3% of the chemical features could be annotated by matching them against existing spectral libraries. This "dark matter" of unknown molecules required advanced computational tools. Our SIRIUS software was used to tackle this unknown territory, dramatically increasing the characterization of these molecules from 3% to nearly 97%! This allowed researchers to identify distinct "chemical hotspots" linked to different module functions, from corrosion inhibitors near exercise equipment to urinary metabolites near the hygiene unit.
SIRIUS In the Pipeline
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.
#SIRIUSDiscoveries
Ethanol vs methanol: Safe off-site collection of human fecal samples.
This study using SIRIUS and CANOPUS demonstrates that a 95% ethanol extraction of the Matrix Method represents a valid, safer, and more economical alternative for large-scale gut microbiome research.
This study using SIRIUS and CANOPUS demonstrates that a 95% ethanol extraction of the Matrix Method represents a valid, safer, and more economical alternative for large-scale gut microbiome research.
Tag-free Screening
Our recent study introduces a major leap forward in affinity selection screening for early drug discovery: Self-Encoded Libraries. Our approach uses advanced mass spectrometry to screen hundreds of thousands of small molecules in a single experiment, bypassing the significant limitations of traditional high-throughput screening as well as affinity selection with barcoded libraries. It allows drug discovery teams to identify high-affinity drug candidates faster, more affordably, and against targets previously inaccessible to common screening methods.
Thank you for 1K!
We just hit 1,000 followers on LinkedIn, and we are incredibly grateful for your support. Our LinkedIn page is dedicated to bringing you the latest updates on SIRIUS, from new features and exciting applications to helpful tutorials and background knowledge.
MassHunter goes SIRIUS
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.
Now, you can send statistically significant features directly to SIRIUS for advanced molecular formula annotation, structure prediction, and compound classification.
Help us improve SIRIUS!
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.
Your insights will influence upcoming features and improvements.
#SIRIUSDiscoveries
A recent study investigated 20 different Natural Deep Eutectic Solvents (NADES) – a class of green, biodegradable solvents – for extracting bioactive molecules from lemon balm. SIRIUS usage resulted in the putative annotation of 444 metabolites from the plant extracts. The researchers identified several known bioactive compounds that had never before been described in lemon balm, effectively expanding the known chemical space of this medicinal plant.
#SIRIUSDiscoveries
Human milk is a primary source of nutrition for infants, but it can also contain chemical contaminants from the environment, food, and personal care products.
A recent study analyzed 594 human milk samples and identified a wide range of contaminants using SIRIUS for structure elucidation.
The non-targeted approach identified four previously unreported parabens, as well as phthalate metabolites, PFAS, UV filters, and synthetic antioxidants.
The non-targeted approach identified four previously unreported parabens, as well as phthalate metabolites, PFAS, UV filters, and synthetic antioxidants.
Leading for structure annotation
🥇 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.
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.
#SIRIUSDiscoveries
Anti-viral hydroethanolic extract of the plant Caesalpinia mimosoides is 3.35 times more effective against the influenza A virus than its traditional aqueous counterpart. Researchers at Khon Kaen University, Thailand, used SIRIUS to annotate the diverse range of bioactive compounds in this extract and showed that the identified compounds likely help to inhibit influenza A virus by targeting two critical viral proteins.
How To | Chemical Labeling
Constraining the molecular structure search space with chemical labeling: New workflow to address the chemical 'dark matter'. Multiplexed Chemical Metabolomics (MCheM), integrates online chemical labeling reactions directly into the LC-MS/MS workflow. This provides crucial structural information which is fed into SIRIUS to significantly constrain the molecular structure search space and boost annotation accuracy.
How To | Structure Sketcher
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.
Learn how to use the Structure Sketcher in our new tutorial.
1 billion processed queries
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.
SIRIUS 5 | End of life
Important Announcement for SIRIUS 5 Users: Please be aware that maintenance and support for SIRIUS 5 will officially end on February 28, 2026.
To ensure you continue to benefit from the latest advancements in small molecule identification from mass spectrometry data, we highly recommend upgrading to SIRIUS 6.
To ensure you continue to benefit from the latest advancements in small molecule identification from mass spectrometry data, we highly recommend upgrading to SIRIUS 6.
SIRIUS v6.3 is here
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 | Substructure Validation via Spectral Library Analog Search | Molecular Structure sketcher | Kendrick Mass Defect (KMD) Plots for Homologous Series | Interactive Software Tour Guides | Improved Result Views
Explore the new features and elevate your mass spectrometry data analysis.
Biotransformer 3.0 Integration | Substructure Validation via Spectral Library Analog Search | Molecular Structure sketcher | Kendrick Mass Defect (KMD) Plots for Homologous Series | Interactive Software Tour Guides | Improved Result Views
Explore the new features and elevate your mass spectrometry data analysis.
Retention Time Prediction
The Böckerlab has introduced a groundbreaking two-step method that changes the game of retention time prediction. Instead of predicting retention times directly, the method predicts a Retention Order Index (ROI)—a simple ranking that reflects the order in which compounds elute. This ROI can then be mapped to retention times with ease.
