title: Use of fuzzy chromatography mass spectrometric (FCMS) fingerprinting and chemometric analysis for differentiation of whole-grain and refined wheat (T. aestivum) flour.
abstract: A fuzzy chromatography mass spectrometric (FCMS) fingerprinting method combined with chemometric analysis has been established for rapid discrimination of whole-grain flour (WF) from refined wheat flour (RF). Bran, germ, endosperm, and WF from three local cultivars or purchased from a grocery store were studied. The state of refinement (whole vs. refined) of wheat flour was differentiated successfully by use of principal-components analysis (PCA) and soft independent modeling of class analogy (SIMCA), despite potential confounding introduced by wheat class (red vs. white; hard vs. soft) or resources (different brands). Twelve discriminatory variables were putatively identified. Among these, dihexoside, trihexoside, apigenin glycosides, and citric acid had the highest peak intensity for germ. Variable line plots indicated phospholipids were more abundant in endosperm. Samples of RF and WF from three cultivars (Hard Red, Hard White, and Soft White) were physically mixed to furnish 20, 40, 60, and 80 % WF of each cultivar. SIMCA was able to discriminate between 100 %, 80 %, 60 %, 40 %, and 20 % WF and 100 % RF. Partial least-squares (PLS) regression was used for prediction of RF-to-WF ratios in the mixed samples. When PLS models were used the relative prediction errors for RF-to-WF ratios were less than 6 %. Graphical Abstract Workflow of targeting discriminatory compounds by use of FCMS and chemometric analysis.
authors.affiliation: Food Composition and Methods Development Laboratory, Beltsville Human Nutrition Research Center, Agricultural Research Service, U.S. Department of Agriculture, Building 161, BARC-East, 10300 Baltimore Avenue, Beltsville, MD, 20705, USA.
authors.forename: Ping
authors.initials: P
authors.lastname: Geng
authors.affiliation: Food Composition and Methods Development Laboratory, Beltsville Human Nutrition Research Center, Agricultural Research Service, U.S. Department of Agriculture, Building 161, BARC-East, 10300 Baltimore Avenue, Beltsville, MD, 20705, USA.
authors.forename: Mengliang
authors.initials: M
authors.lastname: Zhang
authors.affiliation: Food Composition and Methods Development Laboratory, Beltsville Human Nutrition Research Center, Agricultural Research Service, U.S. Department of Agriculture, Building 161, BARC-East, 10300 Baltimore Avenue, Beltsville, MD, 20705, USA.
authors.forename: James M
authors.initials: JM
authors.lastname: Harnly
authors.affiliation: Food Composition and Methods Development Laboratory, Beltsville Human Nutrition Research Center, Agricultural Research Service, U.S. Department of Agriculture, Building 161, BARC-East, 10300 Baltimore Avenue, Beltsville, MD, 20705, USA.
authors.forename: Devanand L
authors.initials: DL
authors.lastname: Luthria
authors.affiliation: Food Composition and Methods Development Laboratory, Beltsville Human Nutrition Research Center, Agricultural Research Service, U.S. Department of Agriculture, Building 161, BARC-East, 10300 Baltimore Avenue, Beltsville, MD, 20705, USA. pei.chen@ars.usda.gov.
authors.forename: Pei
authors.initials: P
authors.lastname: Chen
mesh_terms: D002851:Chromatography, High Pressure Liquid; D002523:Edible Grain / Q000737:chemistry*; D056625:Endosperm / Q000737:chemistry*; D005433:Flour / Q000032:analysis*; D005511:Food Handling; D016018:Least-Squares Analysis; D013058:Mass Spectrometry; D008958:Models, Molecular; D025341:Principal Component Analysis; D014908:Triticum / Q000737:chemistry*
keywords: Flavonoids; PCA; PLS; Phospholipids; SIMCA; UHPLC