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Fig. 5 | Journal of Cheminformatics

Fig. 5

From: Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data

Fig. 5

Parity plot of the CNL model predictions and the experimental r\(_i\) values for the training set (n=17998) (A) the external NORMAN test set (n=3131) (B) and the external amide test set (n=604) (C) 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 shown

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