Every LC–MS lab runs its own column, gradient and instrument. As a result, retention times rarely transfer between labs, and this valuable second line of evidence is usually ignored when annotating unknowns.

This new method changes the game. Instead of predicting absolute retention times, it predicts a Retention Order Index (ROI)—a robust, setup-independent ranking of how compounds elute. The result? Highly accurate RT predictions that actually transfer across different experimental setups with minimal calibration. No training data from your setup required.

We are already working on integrating this feature directly into SIRIUS.

Combining SIRIUS molecular structure annotation with transferable retention time prediction will take compound annotation confidence to a whole new level.

F. Kretschmer et al. Nat Methods (2026) 10.1038/s41592-026-03243-2

…and brings along some great new features:

• Reaction Workflows & Sketcher: Generate transformation products by applying custom reactions.
• Sample types for background noise filtering: Assign blank sample types to LC/MS runs to filter signals from background noise.
• Integrated PFAS Detection: Don’t miss out on fluorinated molecules with our specialized PFAS detection strategy as part of the pre-processing.
• EAD Data Scoring: Analyse your Electron-Activated Dissociation data with our new fragmentation tree scoring.
• Faster Search & Filter: Navigate massive LC-MS datasets instantly without performance lag.

Download SIRIUS 6.5 now.

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!

⬇️ 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.

Download the latest SIRIUS update now.