Fig. 2.

Generation process of descriptors PredSynRT and ClinPredSynRTRatio for signifying retention time deviation. Standard retention time of CandiSeqs can be calculated using the robust linear correlation existing between hydrophobicity and retention time for reliable identifications of HCS. CI, confidence interval; ClinPredSynRTRatio, ratio between predicted standard and actual retention time; ClinRT, actual retention time; HCS, identifications with highly consistent MS/MS spectra; PI, prediction interval; PredSynRT, predicted standard retention time; R2, coefficient of determination.