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.

Changes in the phenolic acids composition during pancake preparation: Whole and refined grain flour and processed food classification by UV and NIR spectral fingerprinting method—Proof of concept

“…Thus simple principal component analysis of the NIR spectral data showed significant potential for analysis refined and whole wheat processed product prepared from different wheat cultivars. Similar separation of whole and refined wheat samples was recently reported by Geng et al (2015) using fuzzy chromatography mass chromatographic using multivariate analysis tools namely, PCA and SIMCA. In addition, Fig.…”

“…There are large number of studies showing the phytochemical content of whole grain is significantly higher as compared to the refined grain. Recently, Geng et al (2015) showed the application of fuzzy chromatography mass chromatographic followed by chemometrics analysis (principal component analysis (PCA) and soft independent modeling of class analogy (SIMCA)) protocols for differentiation of whole and refined grains.…”

Comprehensive characterization ofC-glycosyl flavones in wheat (Triticum aestivumL.) germ using UPLC-PDA-ESI/HRMSnand mass defect filtering

“…No special effort was dedicated to the study of C ‐glycosyl flavonoids of wheat germ. Our previous work has shown that apigenin 6‐ C ‐pentosyl‐8‐ C ‐hexoside and its isomers from the germ fraction are the prominent discriminatory compounds to differentiate between whole grain and refined wheat flour . Asenstorfer et al also reported that apigenin C ‐diglycosides which are responsible for the yellow color of alkaline noodle are located only in the germ of wheat grains .…”

“…Our previous work has shown that apigenin 6-C-pentosyl-8-C-hexoside and its isomers from the germ fraction are the prominent discriminatory compounds to differentiate between whole grain and refined wheat flour. [22] Asenstorfer et al also reported that apigenin C-diglycosides which are responsible for the yellow color of alkaline noodle are located only in the germ of wheat grains. [23] Hence, in the current study, closer attention was paid to wheat germ regarding its flavonoid constituents owing to their nutritional value and biological activities.…”

Characterization of Maca (Lepidium meyenii/Lepidium peruvianum) Using a Mass Spectral Fingerprinting, Metabolomic Analysis, and Genetic Sequencing Approach

“…The dried tubers were ground into powder and then passed through a 20-mesh sieve for uniform size distribution. The samples were processed as described previously with minor modifications [35,36]. Briefly, a 100 mg aliquot of each sample was extracted with 5.0 mL of methanol-water (7 : 3, v/v) using a sonicator (Advanced Sonic Processing Systems) at 16 kHz with 300 W power for 35 min, and then centrifuged at 13 000 g for 15 min in a Contifuge 28RS centrifuge (Heraeus) at 4°C.…”