H NMR Mixture Design-Fingerprints and ASCA Analysis in : Model Stability in Search of a Global Metabolome.

The effects of experimental repetitions and solvent extractors on the H NMR fingerprinting of yerba mate extracts, obtained from two genders and two light environments, were analyzed in-depth by ANOVA-simultaneous component analysis (ASCA). Different solvents were used according to a mixture design based on ethanol, dichloromethane, and hexane and their combinations. The number of experimental repetitions significantly affected the ASCA results.

Authentication of carioca common bean cultivars (Phaseolus vulgaris L.) using digital image processing and chemometric tools.

Bean authentication can result in higher quality products for commerce. Partial least squares discriminant analysis (PLS-DA) was applied to digital images in order to develop a methodology that allows the non-destructive discrimination of three Phaseolus vulgaris L. cultivars (Agro ANfc9, IPR-Andorinha, and IPR-Sabiá) having different technological characteristics.

Chemical composition and chromatographic fingerprint of three strains of Agaricus subrufescens cultivated with handmade and commercial supplements.

Exploratory factor analysis was applied to determine the chemical differences between fruitbodies of three Agaricus subrufescens mushroom strains [from Japan (JP), Brazil (ABZ), and Belgium (T2)] grown with handmade and commercial supplements. The composition of the ABZ strain cultivated with agro-industrial waste supplement presented a high nutritional composition regarding the amounts of fibre and protein, similar to mushrooms cultivated with the commercial supplement. The chromatographic fingerprints obtained for T2 and JP strains grown with commercial supplements presented similar profiles compared to those cultivated with the supplement based on peanut and the mix of supplements.

Ecometabolic mixture design-fingerprints from exploratory multi-block data analysis in Coffea arabica beans from climate changes: Elevated carbon dioxide and reduced soil water availability.

Ecometabolic mixture design-fingerprinting in coffee cultivated under climate change was chemically explored using ComDim. Multi-blocks were formed using UV, NIRS, H NMR, SWV, and FT-IR data. ComDim investigated all these different fingerprints according to the extractor solvent and in virtue of atmospheric CO increase.

The main effects of elevated CO and soil-water deficiency on H NMR-based metabolic fingerprints of Coffea arabica beans by factorial and mixture design.

The metabolic response of Coffea arabica trees in the face of the rising atmospheric concentration of carbon dioxide (CO) combined with the reduction in soil-water availability is complex due to the various (bio)chemical feedbacks. Modern analytical tools and the experimental advance of agronomic science tend to advance in the understanding of the metabolic complexity of plants. In this work, Coffea arabica trees were grown in a Free-Air Carbon Dioxide Enrichment dispositive under factorial design (2) conditions considering two CO levels and two soil-water availabilities.

Potential biomonitoring of atmospheric carbon dioxide in Coffea arabica leaves using near-infrared spectroscopy and partial least squares discriminant analysis.

The potencial of Coffea arabica leaves as bioindicators of atmospheric carbon dioxide (CO) was evaluated in a free-air carbon dioxide enrichment (FACE) experiment by using near-infrared reflectance (NIR) spectroscopy for direct analysis and partial least squares discriminant analysis (PLS-DA). A supervised classification model was built and validated from the spectra of coffee leaves grown under elevated and current CO levels. PLS-DA allowed correct test set classification of 92% of the elevated-CO level leaves and 100% of the current-CO level leaves.

PARAFAC HPLC-DAD metabolomic fingerprint investigation of reference and crossed coffees.

In this study two cultivars of Coffea arabica L., Bourbon (reference) and IPR101 (crossing) were analyzed. The extracts were prepared according to a simplex centroid design with four components, ethanol, ethyl acetate, dichloromethane, and hexane.

Development and characterization of multiple emulsions for controlled release of Trichilia catigua (Catuaba) extract.

Considering the antioxidant activity of the Trichilia catigua extract (TCE), the aim of the current study was to develop and characterize W/O/W multiple emulsions containing different vegetable oils as a platform to deliver a TCE. The extract displayed antioxidant activity (IC) of 4.59 µg/mL and total phenol content (TPC) of 50.

Experimental designs characterizing seasonal variations and solvent effects on the quantities of coumarin and related metabolites from Mikania laevigata.

Statistical design mixtures of acetone, chloroform, dichloromethane and ethanol were used to study the effects of different solvents and their mixtures on the quantities of coumarin and related metabolites extracted from Mikania laevigata samples harvested in each of the four seasons. RP-HPLC-DAD and both positive and negative modes of UPLC-MS analyses were used to determine relative quantities of coumarin, o-coumaric acid and melilotic acids in each season for all the mixture design extracts. The existence and measurement of the relative abundances of melilotic acid in Mikania laevigata have not been reported previously.

Chemometric discrimination of genetically modified Coffea arabica cultivars using spectroscopic and chromatographic fingerprints.

Multivariate statistical design and principal component analysis (PCA) applied to RP-HPLC-DAD and FTIR spectroscopic data were performed to investigate the fingerprints of four coffee cultivars, traditional red bourbon and three genetically modified cultivars. The design and response surface results showed that extraction dependence on solvent composition of one of the genetically modified cultivars, IAPAR 59, was very similar to that found for the red bourbon standard. PCA of the FTIR spectra obtained from all the simplex centroid design mixtures indicated that the 1:1 binary ethanol-dichloromethane solution resulted in the best separation of the four cultivars.

Principal component and Tucker3 analyses of high performance liquid chromatography with diode-array detection fingerprints of crude extracts of Erythrina speciosa Andrews leaves.

Mixtures of ethanol, dichloromethane, hexane and acetone obtained according to a statistical design have been used to extract substances from Erythrina speciosa Andrew leaves for chromatographic fingerprinting. The plant extracts from each mixture were analyzed by HPLC-DAD providing UV-vis spectra for each chromatographic peak. These chromatograms and spectra for the design mixtures were then treated with principal component (PCA), Tucker3 and PARAFAC analyses.

Statistical mixture design selective extraction of compounds with antioxidant activity and total polyphenol content from Trichilia catigua.

Statistical design mixtures of water, methanol, acetone and ethanol were used to extract material from Trichilia catigua (Meliaceae) barks to study the effects of different solvents and their mixtures on its yield, total polyphenol content and antioxidant activity. The experimental results and their response surface models showed that quaternary mixtures with approximately equal proportions of all four solvents provided the highest yields, total polyphenol contents and antioxidant activities of the crude extracts followed by ternary design mixtures. Principal component and hierarchical clustering analysis of the HPLC-DAD spectra of the chromatographic peaks of 1:1:1:1 water-methanol-acetone-ethanol mixture extracts indicate the presence of cinchonains, gallic acid derivatives, natural polyphenols, flavanoids, catechins, and epicatechins.

pKa determinations of xanthene derivates in aqueous solutions by multivariate analysis applied to UV-Vis spectrophotometric data.

Xanthenes form to an important class of dyes which are widely used. Most of them present three acid-base groups: two phenolic sites and one carboxylic site. Therefore, the pKa determination and the attribution of each group to the corresponding pKa value is a very important feature.

Enhanced extraction yields and mobile phase separations by solvent mixtures for the analysis of metabolites in Annona muricata L. leaves.

The effects of five extraction solvents and their mixtures on the yield of metabolites in crude and fractionated extracts of Annona muricata L. leaves were investigated by direct comparison. Extraction media were prepared using simplex centroid mixtures of ethanol, ethyl acetate, dichloromethane, acetone, and chloroform.

Chemometric evaluation of adulteration profile in coffee due to corn and husk by determining carbohydrates using HPAEC-PAD.

The detection of impurities in coffee samples already roasted and ground is a constant concern mainly in order to verify the incidence of frauds. Carbohydrates contents are important as variations on original constitutes of different matrixes may be able to reveal the final composition of the product. In this sense, a study is performed in this paper in order to evaluate the quality through concentration of total carbohydrates in Arabic roasted and ground coffee.

Statistical mixture design investigation of fractionated and total extracts from Erythrina speciosa Andrews leaves.

The simplex centroid mixture design for the ethanol, dichloromethane, hexane and acetone solvents has been applied to the extraction of crude mass and the fiber, organic, neutral and basic fractions as well as the fractionation residues of Erythrina speciosa Andrews leaves. Binary and ternary synergic solvent interactions are seen to provide dominant contributions to the extraction of both crude mass and all the fractions. Quadratic and special cubic mixture models precisely predict the extracted quantities of each fraction and the residue as a function of the proportions of the four solvents.

Mixture design optimization of extraction and mobile phase media for fingerprint analysis of Bauhinia variegata L.

Two statistical mixture designs were used to optimize the proportions of solvents used in both the extraction medium and the reversed liquid chromatographic mobile phase to improve the quality of chromatographic fingerprints of Bauhinia variegata L extracts. For modeling, the number of peaks was used as a measure of fingerprint information. Three mobile phases, each with a chromatographic strength of two, gave good results.

Statistical mixture design--principal component optimization for selective compound extraction from plant material.

A simplex centroid design is used to optimize solvent mixtures for selective extraction of compounds from Erythrina speciosa Andrews leaves. Three main groups of compounds characterized by chromatographic retention times of 1.7, 3.

Multivariate chromatographic fingerprint preparation and authentication of plant material from the genus Bauhinia.

Multivariate analysis and statistical mixture designs were used for chromatographic fingerprint preparation and authentication of the plant material of three species of the genus Bauhinia. The extracts were analysed by reversed-phase high-performance liquid chromatography. Mixture design gave an optimum solvent composition for extracting components from the plants of 36% dichloromethane, 17% ethanol and 47% ethyl acetate (by volume), while an optimum mobile phase for chromatographic analyses was found to be 27% methanol, 27% acetonitrile and 46% of water (by volume).

Statistical mixture design optimization of extraction media and mobile phase compositions for the characterization of green tea.

The influence of different solvents on the extraction medium and the RP-HPLC mobile phase composition were investigated by statistical mixture designs to optimize solvent proportions to prepare the fingerprint of a medicinal herbal extract. For modeling, the number of peaks was used as a measure of fingerprint information. The optimum compositions of solvent to extract chemical substances from green tea and for mobile phase chromatographic analysis were ethyl acetate/ ethanol/dichloromethane (20:5:75 v/v/v) and MeOH/ACN/water (7.

Q-mode curve resolution of UV-vis spectra for structural transformation studies of anthocyanins in acidic solutions.

Chemometric analysis of ultraviolet-visible (UV-vis) spectra for pH values 1.0, 3.3, 5.