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. 2022 Oct 24;62(22):5425–5434. doi: 10.1021/acs.jcim.2c00847

Figure 4.

Figure 4

Online platform for the prediction of RT and CCS data using univariate models. (A) Selection of response to predict, that is, RT, CCS for (de)protonated molecules or CCS for sodium adducts; (B) introduction of molecular descriptors for the molecule of interest; (C) output of the predictor model together with the prediction intervals. Example illustrated by omeprazole.