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

Figure 4.

Figure 4

(A) Comparison of measured (hatched) and predicted (solid) CCS for terfenadine and its +O metabolite. Each plot presents CCS values predicted using ML models trained on dmCCS using different feature sets. (B) Representative structures of terfenadine and its +O metabolite demonstrating the gas-phase compaction of metabolite relative to the parent. (C) Comparison of measured (hatched) and predicted (solid) CCS for two protomers of cefpodoxime proxetil. Each plot presents CCS values predicted using ML models trained on dmCCS using different feature sets. (D) Representative structures of the two protomers of cefpodoxime proxetil. (E) Comparison of measured (dashed lines) and predicted (solid bars) CCS for the positional isomers of quercetin glucuronide. Each plot presents CCS values predicted using ML models trained on dmCCS using different feature sets. (F) Representative structures of the positional isomers of quercetin glucuronide.