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SIRIUS / Sum formula Identification by Ranking Isotope patterns Using mass Spectrometry
Recognizes metabolites by using single and tandem mass spectrometry. SIRIUS investigates isotope and fragmentation patterns for inferring molecular formulas of small compounds. It includes features for: (i) importing datasets in common mass spectrometry file formats (ii) performing an automatic recognition of molecular ion adducts, (iii) visualizing identified sum formulas and their isotope patterns and (iv) exporting customizable results.
ISDB-MN / In-Silico MS/MS DataBase for Molecular Networks
A pipeline for batch annotation of molecular networks against an in silico fragmented DB of Natural Products (>170000 NPs). ISDB-MN uses a dereplication process which allows annotation of all nodes with positive hits in the database and direct visualization of the results as structures within the MN. By combining MN, an extensive In-Silico MS/MS DataBase (ISDB) and chemical structure visualization this tool proposes a comprehensive dereplication pipeline based on free, open-source tools as well as an accessible database for maximal availability to the community.
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