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. 2022 May 24;50(W1):W165–W174. doi: 10.1093/nar/gkac383

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© The Author(s) 2022. Published by Oxford University Press on behalf of Nucleic Acids Research.

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse, distribution, and reproduction in any medium, provided the original work is properly cited.

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Figure 3. — A comparison of the quality of CFM-ID 4.0 predicted MS/MS spectra versus CFM-ID 3.0 predicted MS/MS spectra. This figure compares the predicted ESI-MS/MS [M-H]- spectra of pristanic acid as predicted by CFM-ID 3.0 (on the left) and CFM-ID 4.0 (on the right) at different collision energies. The actual experimental MS/MS spectra for this compound are displayed on the top (blue peaks) while the predicted in-silico MS/MS spectra (red peaks) are displayed on the bottom of the mirror plots.