Phytochemical Characterization and Comparative Tissue‐Specific Metabolomics of Coffea arabica Using LC‐HRMS

This study presents a non-targeted metabolomic of different parts of Coffea arabica (bean, flower, leaf, cascara, and parchment) using liquid chromatography Orbitrap high-resolution mass spectrometry (LC-Orbitrap HRMS) and chemometrics. The total phenolic content (TPC), total flavonoid content (TFC), total terpenoid content (TTeC), and antioxidant activity were also determined. Leaf extract exhibited the highest TPC (129.54 ± 3.58 mg GAE/g) and TFC (28.47 ± 1.12 mg QE/g), whereas flower extract demonstrated the highest TTeC (581.67 ± 6.11 mg UAE/g). The highest antioxidant activity (measured using the DPPH assay) was found in leaf extract (IC50 34.93 ± 3.30 ppm), followed by bean extract (75.54 ± 4.35 ppm). Metabolite profiling using LC-HRMS revealed distinct chemical signatures across C. arabica parts, highlighting tissue-specific accumulation of primary and secondary metabolites. Partial least squares regression with discriminant analysis (PLS-DA) and hierarchical cluster analysis (HCA) effectively discriminated sample groups and identified key metabolites contributing to their variation. Variable importance for projection (VIP) analysis highlighted metabolites, such as caffeine, D-(-)-quinic acid, chlorogenic acid, flavonoids, and lipids, as key discriminating compounds. In conclusion, the integration of LC-HRMS metabolomics underscores the distinct metabolite profiles of Coffea arabica plants as potential sources of bioactive compounds and provides a foundation for future studies aimed at evaluating their bioavailability, safety, and potential functional applications.