Table 1.
Data processing results summary.
Fig 1.
Total ion chromatography of S. schimperi seed methanol extracts (treated (ROS) and untreated.
Table 2.
Compounds in extracts of S. schimperi based on confidence, Zodiac and Sirius scores in SIRIUS 5.0 software.
Table 3.
Characteristics of class of the compounds identified by SIRIUS software.
Table 4.
Compounds identified using the MS2 spectra results of “export summarized” option enabled by SIRIUS 5.0 software.
Fig 2.
A. Visualization of features of S. schimperi seed extracts of raw (untreated) (RAW) and roasted (treated) (ROS) in Multivariate analysis PCA plot, illustrating PCA scores unit variance scaling of features based on XCMS online prediction. B. Visualization of features of S. schimperi seed extracts of raw (untreated) (RAW) and roasted (treated) (ROS) in Cloud plot of XCMS online, illustrating features significantly upregulated (color in green) and significantly downregulated (color in red). C. Visualization of features of S. schimperi seed extracts of raw (untreated) (RAW) and roasted (treated) (ROS) in Fold change on MetaboAnalyst webtool, illustrating sig. Up (significantly upregulated) (color in red), sig. Down (significantly downregulated) (color in blue), and unsig. (unsignificant) (color in grey).
Table 5.
Significant compounds based on significant Analysis of Metabolites of S. shimperi extracts by METLIN on XCMS.
Table 6.
Compounds, targets and biological activities prediction using the BindingDB and Therapeutic Target Database.
Fig 3.
A. Multivariate data analyses of the seed extracts of the S. schimperi raw (untreated) (RAW) and roasted (treated) (ROS) showing their principal component analysis (PCA) score plot. B. Multivariate data analyses of the seed extracts of the S. schimperi raw (untreated) (RAW) and roasted (treated) (ROS) showing their paired score. C. Multivariate data analyses of the seed extracts of the S. schimperi raw (untreated) (RAW) and roasted (treated) (ROS) showing their Scree plot variance explained.
Fig 4.
A. The multivariate data analyses of the seed extracts of the S. schimperi raw (untreated) (RAW) and roasted (treated) (ROS) showing their orthogonal partial least-squares discriminant analysis (OPLS-DA) classification using different number of components. B. The multivariate data analyses of the seed extracts of the S. schimperi raw (untreated) (RAW) and roasted (treated) (ROS) showing their cross-validation test. C. The multivariate data analyses of the seed extracts of the S. schimperi raw (untreated) (RAW) and roasted (treated) (ROS) showing their permutation test.
Fig 5.
Volcano plots analysis of top 15 up-regulated and down-regulated metabolites of the untreated and treated extracts of S. schimperi ranked.
Key: M365T1: Analyte, M453T8: Serine, M534T1: Analyte, M369T1: Miraxanthin-V, M474T1: Analyte, M399T7: Analytes, M400T7: Analyte, M188T3: L-Phenylalanine, M339T5: Phosphophosphinate, M217T21: 7,10-hexadecadienoic acid; M569T9: isoleucine, M704T9: coumaroylspermin, M222T7: (6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol, M400T6: analyte, M432T3: tryptophan.
Fig 6.
Distribution patterns of untreated and treated extracts of S. schimperi compounds.
The scatter plot of VIP coordinates showing top 15 significant compounds (VIP > 1.2). Key: M569T9: isoleucine, M693T8: 3,5,3’-Triiodothyronine, M411T1: analyte, M368T9: himbacine, M217T1: metameconine, M442T6: L-aspartate, M362T1: funtumine, M148T1: glutamate, M608T8: glutamine, M369T9_2: analyte, M715T13: patuletin 3-(6’‘-(E)-feruloylglucoside, M568T12: analyte, M611T8: metrizoic acid, M369T1: octadecanedioic acid and M412T1: (S)-Autumnaline.