DETERMINATION OF MOLECULAR MARKERS OF VACCINIUM BERRY STANDARD REFERENCE MATERIALS THROUGH DIFFERENTIAL ANALYSIS WITH ULTRAHIGH RESOLUTION LC/MS

Abstract

Blueberries and cranberries have vastly different flavor profiles despite both being a part of the Vaccinium genus. Their high content of phenolics makes them subjects of interest in preventative medicine, especially research in illnesses such as heart disease and cancer. Analysis has primarily focused on the identification and characterization of polyphenols, primarily anthocyanins which are a subclass of polyphenols, with ultra-high performance liquid chromatography coupled with electrospray ionization high resolution mass spectrometry (UHPLC-ES/HRMS). This study aims to develop a novel method of non-targeted UHPLC-ES/MS analysis with post processing and formula assignment performed with MZmine 2.53 and MFAssignR software tools. Pairing non-targeted data analysis and post data processing with assorted statistical analysis techniques assisted in identifying molecular markers that illustrate the flavor differences that contribute to the unique profiles of blueberries and cranberries. The National Institute of Standards and Technology (NIST) manufactures standard reference materials (SRM) that were used as the samples for the purpose of method development. The differential analysis produced more than 1000 statistically significant species between the two the SRMs. In comparing these species against a public database, Phenol Explorer 3.6, 67 statistically notable phenolic compounds were identified as potential markers that contribute to the unique flavor profiles of Vaccinium berries.