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. Author manuscript; available in PMC: 2020 Dec 17.
Published in final edited form as: Anal Chem. 2019 Dec 3;91(24):15686–15693. doi: 10.1021/acs.analchem.9b03849

Figure 2.

Figure 2.

Examples of metabolites with identical molecular structural motifs (in color). The three 2nd shell molecular motifs on the left are highlighted in color. Each row depicts examples of molecules with the same molecular structural motif as the MSM furthest on the left. The experimental NMR chemical shift root-mean-square deviations (RMSDs) at the same C-H positions for all molecules containing the same motif are indicated where the first (second) number is the 1H (13C) RMSD in units of ppm.