Metabolomic kinetics investigation of kombucha using mass spectrometry and bioinformatics approaches.

Kombucha is created through the fermentation of tea leaves, along with sucrose, utilizing a symbiotic consortium of bacteria and yeast cultures. Nonetheless, there exists a dearth of comprehensive information regarding the spectrum of metabolites that constitute this beverage. To explore this intricate system, metabolomics was used to investigate fermentation kinetics of Kombucha.

Proof-of-concept on the effect of human milk storage time: Lipid degradation and spectroscopic characterization using portable near-infrared spectrometer and chemometrics.

Human milk (HM) modifications over time represent an important issue. This work proposed to evaluate the changes in HM during one-year storage through total lipids (TL) degradation and portable near-infrared (NIR) spectrometer combined with chemometrics. Colostrum, transition, and mature stages were obtained from donors and considered in the raw and pasteurized forms.

Attenuated total reflectance Fourier transform (ATR-FTIR) spectroscopy and chemometrics for organic cinnamon evaluation.

Organic food consumption has increased significantly over time. This contributes to the increased demand and price of this kind of food. Among the organic products, cinnamon stands out for its characteristic flavor and bioactive compounds.

Multivariate optimization approach applied to natural polymers from L. and Lam as coagulating/flocculating agents.

In this study, a multivariate experimental design was applied to optimize the operational conditions (seed mass, salt concentration, and pH) to employ L. (carob) and Lam (moringa) as coagulating/flocculating agents for water treatment. Currently, the coagulation stage in water treatment uses aluminium compounds, due to the characteristic reaction to natural alkalinity in raw water, and for its low market value.

Integrated H NMR fingerprint with NIR spectroscopy, sensory properties, and quality parameters in a multi-block data analysis using ComDim to evaluate coffee blends.

Coffee quality is determined by several factors and, in the chemometric domain, the multi-block data analysis methods are valuable to study multiple information describing the same samples. In this industrial study, the Common Dimension (ComDim) multi-block method was applied to evaluate metabolite fingerprints, near-infrared spectra, sensory properties, and quality parameters of coffee blends of different cup and roasting profiles and to search relationships between these multiple data blocks. Data fusion-based Principal Component Analysis was not effective in exploiting multiple data blocks like ComDim.

Multivariate classification for the direct determination of cup profile in coffee blends via handheld near-infrared spectroscopy.

Professional cupping is a reliable methodology for the coffee industry and its professionals. However, it faces barriers for its implementation on an industrial scale. To date, no study has determined a coffee cup profile using a handheld near-infrared (NIR) spectrometer.

N-Way NIR Data Treatment through PARAFAC in the Evaluation of Protective Effect of Antioxidants in Soybean Oil.

The use of chemometric tools is progressing to scientific areas where analytical chemistry is present, such as food science. In analytical food evaluation, oils represent an important field, allowing the exploration of the antioxidant effects of herbs and seeds. However, traditional methodologies have some drawbacks which must be overcome, such as being time-consuming, requiring sample preparation, the use of solvents/reagents, and the generation of toxic waste.

Rapid discrimination of fungal strains isolated from human skin based on microbial volatile organic profiles.

Studies of the microbiota of human skin have gained attention mainly because of its high complexity. Volatile metabolites that emerge from the microbiota play a significant role in fungus metabolism, acting on fungal development, defense, and protection against stress, communication, and pathogenicity. The present study evaluated volatile organic profiles, based on headspace-solid-phase microextraction-gas chromatography-mass spectrometry.

Thermal rice oil degradation evaluated by UV-Vis-NIR and PARAFAC.

Thermal rice oil degradation was evaluated by UV-Vis and NIR in three-way arrays assembled with samples, different temperatures, and the absorbance at different wavelengths by applying PARAFAC chemometric method. The loadings matrix of the mode corresponding to the samples (scores) contains the information related to the samples. The loadings on the temperature mode resemble kinetics profiles.

Data on roasted coffee with specific defects analyzed by infrared-photoacoustic spectroscopy and chemometrics.

This article contains data related to the research article entitled "Quantitative assessment of specific defects in roasted ground coffee via infrared-photoacoustic spectroscopy" (Dias et al., 2018) [1]. A method potentially able for assessing the quality of roasted ground coffees is described in the origin paper.

Quantitative assessment of specific defects in roasted ground coffee via infrared-photoacoustic spectroscopy.

Chemical analyses and sensory evaluation are the most applied methods for quality control of roasted and ground coffee (RG). However, faster alternatives would be highly valuable. Here, we applied infrared-photoacoustic spectroscopy (FTIR-PAS) on RG powder.

Multi-block data analysis using ComDim for the evaluation of complex samples: Characterization of edible oils.

The ComDim chemometrics method for multi-block analysis was employed to evaluate thirty-two vegetable oil samples analyzed by near infrared (NIR) and ultraviolet-visible (UV-Vis) spectroscopy, and by Gas Chromatography with flame ionization detection (GC-FID) for their fatty acids composition. This unsupervised pattern recognition method was able to extract information from the tables of results that could be presented in informative graphs showing the relationship between the samples through the scores, the predominance of information in particular tables through the saliences and the contribution of the variables in each table which were responsible for the similarities observed in the samples, through the loadings plots. It was possible to infer similarities and differences among the samples studied according to the specific absorption in the UV-Vis and NIR region, as well as their fatty acids composition.

Near infrared spectroscopy and multivariate calibration for simultaneous determination of glucose, triglycerides and high-density lipoprotein in animal plasma.

The quantitative analysis of glucose, triglycerides and high-density lipoprotein (HDL) in rat plasma without sample pre-treatment using direct near-infrared spectroscopy was studied. Comparison was made of several multivariate calibration techniques and algorithms for data pre-processing and variable selection, including partial least squares (PLS), interval partial least squares (iPLS), genetic algorithm (GA) and successive projections algorithm (SPA). Variable selection yielded good results for the correlation coefficient and Root Mean Square Error of Prediction (RMSEP) values for the three parameters, especially triglycerides.

Non-destructive detection of adulterated tablets of glibenclamide using NIR and solid-phase fluorescence spectroscopy and chemometric methods.

This study describes a method for non-destructive detection of adulterated glibenclamide tablets. This method uses near infrared spectroscopy (NIRS) and fluorescence spectroscopy along with chemometric tools such as Soft Independent Modeling of Class Analogy (SIMCA), Partial Least Squares-Discriminant Analysis (PLS-DA) and Unfolded Partial Least Squares with Discriminant Analysis (UPLS-DA). Both brand name (Daonil) and generic glibenclamide tablets were used for analysis.

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.