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. 2020 Aug 28;11:4334. doi: 10.1038/s41467-020-18171-8

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© The Author(s) 2020

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 2 — a Statistics of compounds and unified CCS values in AllCCS and other databases^12,24,26; b statistics of adduct ions for unified CCS values in AllCCS; c chemical diversity for compounds with unified CCS in AllCCS, which was analyzed using ClassyFire; d statistics of compounds and predicted CCS values in AllCCS and other databases^27,31; e, f correlations between predicted and experimental CCS values for external validation sets 1 (e) and 2 (f); g median relative errors (MREs) of predicted CCS values for 10 super classes of chemical structures; h, i cumulative percentages of predicted CCS values with indicated relative errors for external validation sets 1 (h) and 2 (i). The insert bar plot displayed the percentages of predicted CCS values within a certain relative error obtained from different tools; j heat map displaying the comparative prediction errors of ten super classes of chemical structures obtained from different tools; median relative error for each super class is shown in the pane while the color of pane is MRE normalized as Z-score. The symbol “*” represents that AllCCS has the lowest prediction error among these tools. Source data are provided as a Source Data file.