molDiscovery

Learning Mass Spectrometry Fragmentation of Small Molecules. MolDiscovery is a mass spectral database search method that improves both efficiency and accuracy of small molecule identification by (i) utilizing an efficient algorithm to generate mass spectrometry fragmentations, and (ii) learning a probabilistic model to match small molecules with their mass spectra. A search of over six million spectra from global natural product social molecular networking infrastructure shows that our probabilistic model can identify nearly twice more small molecules than previous method.