Fig. 5From: Predicting in silico electron ionization mass spectra using quantum chemistryImpact of using different starting conformational isomers on MS similarity scores comparing in silico spectra to experimental spectra. Each conformer has a specific single-point electronic energy. Upper panels: 2-nonene conformers yielding dot-product MS similarity scores with histogram of the simulation results. Lower panels: adamantane conformers yielding dot-product MS similarity scores with histogram of the simulation resultsBack to article page