A preprint of our paper “ZODIAC: database-independent molecular formula annotation using Gibbs sampling reveals unknown small molecules.” is now available: https://doi.org/10.1101/842740
ZODIAC takes advantage of the fact that an organism produces related metabolites. ZODIAC builds upon SIRIUS and reranks molecular formula candidates, optimizing annotations on whole datasets. By applying ZODIAC to multiple datasets we greatly increased the number of correct annotations and identified novel molecular formulas which are not present even present in PubChem.
ZODIAC will be made available in an upcoming release of the SIRIUS software.