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. 2022 May 12;33(6):1061–1072. doi: 10.1021/jasms.2c00111

Figure 2.

Figure 2

(A) Composition of the assembled CCS database for drugs and drug metabolites (dmCCS). Metabolic modification abbreviations: GSH, glutathione conjugated metabolites; Glc, glucuronide metabolites; Ox, oxidative metabolites (e.g., −2H, +O, −Me). (B) PCA projections of the dmCCS database (color) from a PCA computed using the CCSbase database (gray), colored by CCS. (C) PCA projections of parent compounds (blue) and metabolites (red) from the dmCCS database from a PCA computed using the CCSbase database (gray). (D) CCS vs m/z of parent compounds (blue) and metabolites (red) from the dmCCS database overlaid on the CCSbase database (gray). Dotted lines represent individual power fits for parent (chartreuse) and metabolite (orange) data, and residual CCS from these fits are included below the main plot. (E) PCA projections of dmCCS database computed using MQNs as molecular descriptors, colored by CCS. (F) PCA projections of dmCCS database computed using MD3Ds as molecular descriptors, colored by CCS. (G) PCA projections of dmCCS database computed using the combination of MQNs and MD3Ds as molecular descriptors, colored by CCS. (H) Individual feature loadings for principal component 1 from PCA computed on dmCCS using MQNs as molecular descriptors. (I) Individual feature loadings for principal component 1 from PCA computed on dmCCS using MD3Ds as molecular descriptors. (J) Individual feature loadings for principal component 1 from PCA computed on dmCCS using the combination of MQNs and MD3Ds as molecular descriptors.