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Fig. 5 | Journal of Cheminformatics

Fig. 5

From: Predicting in silico electron ionization mass spectra using quantum chemistry

Fig. 5

Impact 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 results

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