UHPLC-TOFMS coupled with chemometric method as a powerful technique for rapid exploring of differentiating components...

To rapidly explore the differentiating components and the potential chemical markers for discrimination between those Chinese medicinal herbs with similar chemical characteristics, an ultra-high-performance liquid chromatography (UHPLC)-TOFMS coupled with multivariate statistical analysis method was proposed and validated by using two Ziziphus species (Z. jujuba and Z. jujuba var. spinosa) as the model herbs. After the samples were analyzed using UHPLC-TOFMS, the data sets of retention time (RT)-m/z pairs, ion intensities and sample codes were further processed with orthogonal partial least squared discriminant analysis (OPLS-DA) to holistically compare the difference between the fruits of these two Ziziphus species, and to generate an S-plot. Those compounds correlating to the points at the two ends of "S" were regarded as the most differentiating components between these two kinds of samples. By comparing the mass/UV spectra and retention times with those of reference compounds, these components were finally characterized as zizyberenalic acid, palmitoleic acid, oleic acid, pomonic acid and rutin, and these compounds would be the potential chemical markers for discrimination of these jujube products. The results suggested that this newly established approach could be used to rapidly determine the subtle differences and explore the potential chemical markers for differentiation within the herbs with similar chemical ingredients.