Have you tried the latest version of SIRIUS and tested our new features yet?
✨ Directly integrate our curated spectral library containing high-quality public spectra from major repositories, including GNPS, MassBank, and MsnLib
✨ Export BioTransformer outputs as a structured reference databases
✨ Export publication-ready figures of fragmentation patterns as high-quality vector graphics in SVG format
✨ Directly navigate (jump) via right-click context menu to related features
✨ Get a warning if your manually modified structure is already in the candidate list
✨ Manually force to override automatic tool selection if you already have intermediate results and wish to avoid re-computation of computationally intensive jobs
✨ Retain high-resolution MS/MS spectra while excluding low-resolution or incompatible GC-MS data when importing public or custom spectral libraries
Download SIRIUS now and let us know what you think!
News
Unknown PFAS annotation in complex samples with SIRIUS
Want to have a peek at the newest SIRIUS developments and upcoming software features at ASMS 2026?
Visit us at our Poster WP 432 on Wednesday, June 03.
Identifying unknown PFAS in complex samples usually feels like a trade-off:
❌ Specialized tools often suffer from high false-positive rates.
❌ General tools often filter out high-fluorine formulas just to save on computation time.
✨ We present the integration of a specialized PFAS detection strategy directly into SIRIUS to merge it with general small molecule annotation.
Stop by at our poster to discuss with Kai Dührkop how our newest approach will accelerate your PFAS detection workflow.
SIRIUS Community Contributions at ASMS 2026
✨ We are proud to see the SIRIUS Community covering so many different research fields at ASMS 2026. From toxicology, food safety, natural products to E&Ls and even neuroscience. It is incredibly rewarding to see our software powering such diverse and impactful science.
If you’re attending ASMS, make sure to add the community highlights to your schedule.
Identifying Yellow Dye Markers
Identifying the botanical origins of yellow dyes in ancient textiles is a notorious challenge due to the chemical overlap of common pigments across different plant species. This study introduces a robust metabolomics workflow designed to move beyond ubiquitous molecules like quercetin to find species-specific “Gold” chemical markers using SIRIUS.
Novel Phenolic Compound in Fern
The specialized metabolism of ferns remains a largely untapped frontier in the search for natural medicinal compounds. Using SIRIUS molecular structure annotation, researchers successfully identified a previously unknown lignan named blechnic acid B. This novel compound, found in Neoblechnum brasiliense, highlights the chemical diversity hidden within under-investigated plant lineages.
Chemical Dark Matter of the Amazon’s Iron Caves
Deep within the aphotic zones of the Amazon’s ferruginous caves, a hidden world of microbial “dark matter” holds immense potential as a source for pharmacological innovation. A pioneering metabolomic survey of these extreme environments isolates rare bacterial genera that thrive in these iron-rich landscapes. They use SIRIUS to identify and classify chemical features, including potent cyclopeptides demonstrating growth inhibition against cancer cell lines.
ASMS Advance Registration Deadline
Spectral denoising affecting compound identification
A critical look at how spectral denoising affects compound identification and molecular network reliability.
A study found that applying a standard 5% intensity cutoff was often too aggressive, resulting in the loss of nearly 50% of the ions explained by SIRIUS.
N. Dalla Valle et al. Anal. Chem. (2025) doi: 10.1021/acs.analchem.5c02109
Downloadable Libraries & Transformation Product Database Export
⬇️ Downloadable Libraries: You can now download our integrated spectral library with curated spectra from GNPS, MassBank and MsnLib.
⬆️ Transformation Product Database Export: We now offer the export of the entire transformation product database generated with BioTransformer during your custom database import, as users love the simplicity of generating transformation products within SIRIUS.
Analytica 2026 Reminder
The largest gathering for laboratory technology and analysis is just days away, and we are geeting ready to meeting you in Munich! See SIRIUS 6 in action—from automated LC-MS/MS preprocessing to de novo structure generation of unknowns.
Revealing the Hidden Burden of Offshore Discharges
Offshore produced water discharges introduce over 240 billion liters of complex chemical mixtures into the marine environment annually. In a case study using produced water from North Sea offshore oil platforms, researchers demonstrated that traditional monitoring significantly underestimates the persistence of discharged chemicals. They introduce a novel analytical framework using advanced non-target analysis and computational workflows, including SIRIUS to highlight a significant “hidden burden” of persistent pollutants.
Meet us at Analytica 2026
Stop by our booth to see SIRIUS in action. Whether you are tackling drug discovery, E&L detection, PFAS analysis, or natural product dereplication, our latest machine learning models are designed to accelerate your structure elucidation workflows.