ZODIAC: database-independent molecular formula annotation using Gibbs sampling reveals unknown small molecules

Marcus Ludwig; Louis-Félix Nothias; Kai Dührkop; Irina Koester; Markus Fleischauer; Martin A. Hoffmann; Daniel Petras; Fernando Vargas; Mustafa Morsy; Lihini Aluwihare; Pieter C. Dorrestein; Sebastian Böcker

Mass Spectrometry Analysis. Mass spectra were acquired between m/z 150 and m/z 1,000. In the full scan mode, full width at half maximum mass resolution of the Orbitrap mass analyzer was xed at 30,000 for MS spectra and at 15,000 for MS2 spectra. Data-dependent MS n mode was used to monitor 1 to 3 most intense ions with an exclusion duration of 40 sec after 8 repetitions. The copyright holder for this preprint (which was not peer-reviewed) is the . https://doi.org/10.1101/842740 doi: bioRxiv preprint Mass Spectrometry Analysis. The SRM1950 samples were analyzed using an ultra-high performance liquid chromatography system (Vanquish, Thermo) coupled to an Orbitrap mass spectrometer (Q Exactive, Thermo) tted with a heated electrospray ionization (HESI-II, Thermo) probe. Chromatographic separation was accomplished using a Kinetex C18 1.3 µm, 100 Å, 2.1 mm × 50 mm column tted with a C18 guard cartridge (Phenomenex) with a ow rate of 0.5 mL/min. The copyright holder for this preprint (which was not peer-reviewed) is the . https://doi.org/10.1101/842740 doi: bioRxiv preprint a 4 m/z isolation for 50 m/z to 8 m/z at 1,000 or higher. Lower isolation width results in a drop in sensitivity.