Figure 4.

Score plots from the principal component analysis (PCA) using the physiochemical parameters of the GC-MS amenable compounds and classed by their binary pass/fail indicator for DMSO stocks (A) and EtOH stocks (B). Further correlation analysis was conducted with Metaboanalyst’s Pattern Hunter module setting the predefined profile as fail (negative correlation coefficients) and pass (positive correlation coefficients). Regardless of the solvent, the top indicators for failed quality scores were vapor pressure (VP) and Henry’s law constant (HLC), while pass criteria were more associated with the predicted octanol-air partition coefficient (K_OA) and boiling point (BP). Other classifiers investigated include water solubility (WS), octanol-water partition coefficient (K_ow), atmospheric hydroxylation rate (Atm_oH), molecular weight (MW), and melting point (MP).