Fig. 4From: Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry dataParity plot of the descriptor model predictions and the experimental r\(_i\) values for the training set (n=1102) (A) and the external test set (n=195) (B) with the coefficient of determination (\(R^2\)), root mean squared error (RMSE) and maximum error. In addition, marginal distributions of the experimental and predicted r\(_i\) are shownBack to article page