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. Author manuscript; available in PMC: 2024 Oct 21.
Published in final edited form as: Anal Chem. 2022 Feb 4;94(6):2732–2739. doi: 10.1021/acs.analchem.1c03272

Figure 5.

Figure 5.

Experimental retention time and logD of 14 standards (blue), all library candidates (gray), and the selected annotations (black) based on the short-to-medium chain method. Two candidate structures eliminated by outlier logD values (red crosses), with correct structures maintained (dotted lines pointing to green check marks).