Table 1.

Extracted peaks from reverse-phase liquid chromatography (RPLC) positive and negative electrospray ionization modes (ESI+ and ESI-) high-resolution mass spectrometry (HRMS).

Ionization Mode	Total	Monoisotopics	After Organic Solvent (OS) Exclusion	RSD	Evaluated in PCA	R2	Q2
ESI+	1150	365	145	84	84	0.73	0.61
ESI-	966	345	152	134	134	0.73	0.66

Marker View software provided a data matrix with the extracted peaks. This software allowed the application of different filter steps to finally detect the features responsible for the discrimination between the groups. R² and Q² parameters from the partial least squares-discriminant analysis were used to assess model quality. RSD: relative standard deviation; PCA: principal component analysis.