Differentiation of bread made with whole grain and refined wheat (T. aestivum) flour using LC/MS-based chromatographic fingerprinting and chemometric approaches

A fuzzy chromatography mass spectrometric (FCMS) fingerprinting method combined with chemometric analysis was established to differentiate between breads made from whole wheat (WW) flour and refined wheat (RW) flour. The chemical compositions of the bread samples were profiled using ultrahigh-performance liquid chromatography with high-resolution accurate-mass multistage mass spectrometry (UHPLC-HRAM-MSn) with atmospheric pressure chemical ionisation (APCI) in positive ionisation mode. Principal component analysis (PCA) and soft independent modelling of class analogy (SIMCA) of the FCMS fingerprints revealed the components responsible for the chemical differences between WW and RW flour/bread samples. Alk(en)ylresorcinols (ARs) were demonstrated to be the most important markers for differentiation between WW and RW flour/breads. Diglycerides (DGs), and phosphatidylethanolamine (PE) also contributed significantly to the classification. Bread crumb and crust showed no difference in chemical profiles in this study. SIMCA, using WW modelling, could be a potent and robust tool for authentication of WW breads.