Schymanski, E. L., Ruttkies, C., Krauss, M., Brouard, C., Kind, T., Dührkop, K., … Neumann, S. (2017). Critical assessment of small molecule identification 2016: automated methods. Journal of Cheminformatics, 9, 1-21. https://doi.org/10.1186/s13321-017-0207-1