Fig. 5: Chemical space visualization of compound datasets collected from public databases using PCA. | Communications Chemistry

Fig. 5: Chemical space visualization of compound datasets collected from public databases using PCA.

From: Structural Isomer Cumulative molecular fingerprinting method (SIC) for standardizing structural isomeric relationships

Fig. 5

YMDB and ECMDB datasets included only metabolites that were both detected and quantified. For HMDB, only compounds categorized as “detected and quantified”, “endogenous”, and “organelle-associated” were included. Yellow circles indicate metabolites detected in the cytoplasm, green circles represent those detected in the nucleus, and red circles correspond to those detected in mitochondria. For the comparison between HMDB and T3DB, red circles denote metabolites from HMDB that were both detected and quantified, while blue circles represent compounds recorded in T3DB.

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