Fig. 4: Examples of projection models between the RTs of molecules in two different CMs. | Communications Chemistry

Fig. 4: Examples of projection models between the RTs of molecules in two different CMs.

From: Generic and accurate prediction of retention times in liquid chromatography by post–projection calibration

Fig. 4

Examples are given of a “good” model for projecting experimental RTs from ICM 28 to OCM 29 (e), a model with a few outliers for projecting experimental RTs from ICM 18 to OCM 16 (f), a model with several outliers for projecting experimental RTs from ICM 10 to OCM 30 (g), and a model with many outliers for projecting experimental RTs from ICM 24 to OCM 26 (h). Good calibrations for these projections are given using CM 27 (i), CM 03 (j), CM 08 (k), and CM 22 (l) as ReICM for ICMs 28, 07, 10 and 22, respectively. Panels a–d show the relation between the experimental RTs in two different CMs before projection. Panels e–h show the relation between experimental and projected RTs in OCM before calibration. Panels i–l show the relation between projected and reference–projected RTs in OCM after calibration. r2_a indicates square of correlation coefficient between RTs for all molecules in MCMRT. r2_b indicates square of correlation coefficient between the experimental RTs in ICM and OCM for 35 calibrants in set B. r2_c indicates square of correlation coefficient between the experimental RTs in ICM and ReICM for 35 calibrants in set B. Its color and size indicate the group classified based on their retention behavior (a total of 25 groups). Points labeled with hollow circle indicate the calibrants, while that labeled with solid circle indicate the remaining molecules.

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