Some of you may have noticed that yesterday, April 17, the SIRIUS 4.4 beta has been released. This update is huge so we are particularly careful not to break too many things. (We will definitely break some things so please report bugs using the SIRIUS GitHub repository or .) Some facts of what you can expect:
- The official SIRIUS 4.4 release will happen in a few days.
- Even after SIRIUS 4.4 has been officially deployed, you can continue to use SIRIUS 4.0.1 and the corresponding CSI:FingerID web service. We hope that this allows for a smooth transition.
- SIRIUS 4.4 integrates ZODIAC for better molecular formulas.
- SIRIUS 4.4 integrates CANOPUS for compound class assignments.
- SIRIUS 4.4 now reads mzML files (“centroided” data) and processes complete LC-MS/MS datasets.
- CSI:FingerID had some massive updates, including more and larger molecular properties and standardization of molecular structures.
- SIRIUS 4.4 also supports multi-run datasets and aligns runs.
- SIRIUS 4.4 uses the same project space for the command-line and the user interface version, allowing you to use the SIRIUS GUI to browse through results computed with the CLI.
- passatutto is integrated into SIRIUS 4.4, allowing you to generate your own spectral library decoy database for FDR estimation.
- If you wonder why we jump from version 4.0.1 to 4.4: There have been several internal releases in between.
- A word of warning: Many features and changes have accumulated and there will be a few more releases (4.4.x) until the quiver is empty. For example, the structure database will change again as we have massive issues with the way PubChem handles structure standardization.