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. 2020 Oct 20;12:63. doi: 10.1186/s13321-020-00470-3

Fig. 2.

Fig. 2

Example for correctly predicting experimental EI mass spectra through molecular dynamics. a Fragmentation trajectories of 3-cyclobutene-1,2-dione to generating EI fragment m/z 54 (upper panel) and m/z 26 (lower panel). b Quantum chemistry molecular dynamics in silico spectrum (upper panel) versus experimental mass spectrum (lower panel)