ZODIAC

Zodiac is a database-independent molecular formula annotation using Gibbs sampling reveals unknown small molecules. 1 Abstract The confident high-throughput identification of small molecules remains one of the most challenging tasks in mass spectrometry-based metabolomics. SIRIUS has become a powerful tool for the interpretation of tandem mass spectra and shows outstanding performance for identifying the molecular formula of a query compound, being the first step of structure identification. Nevertheless, the identification of both molecular formulas for large compounds above 500 Daltons and novel molecular formulas remains highly challenging. Here, we present ZODIAC, a network-based algorithm for the de novo estimation of molecular formulas.