OpenMS 3 provides interfaces with SIRIUS for molecular formula and and molecular structure predictions.
OpenMS is an open-source project that boasts a comprehensive set of algorithms, modular tools, and seamless interoperability with open-standard file formats, ensuring flexibility and ease of integration into existing workflows.
J. Pfeuffer et al. Nat Methods (2024). 10.1038/s41592-024-02197-7
SIRIUS is the comprehensive software solution for the high-throughput identification of small molecules from fragmentation mass spectrometry data. SIRIUS provides a comprehensive set of features spanning every step from feature detection to detailed result validation. It is designed to not only accurately characterize known compounds but also to confidently identify “unknown unknowns” in complex biological samples.
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