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Our Metabolomics Search Engine

Mass spectrometry is a widely used method for the identification of small molecules in complex samples. Current tools for database search of experimental spectra against libraries of small molecules are not scalable. We have developed a proprietary mass spectral database search algorithm for the identification of novel variants of small molecules. Our algorithm removes false identifications by estimating the statistical significance of matches between spectra and molecular structures. We benchmarked our algorithm against ~483 million spectra from GNPS and ~87 million molecules from PubChem revealing tens of thousands of novel variants of small molecules that were previously unreported.