The wine is one of the most consumed drinks over the world, being subjected to falsification or adulteration regarding the variety, vintage, and geographical region. In this study, the influence of different characteristics of wines (type, production year, and origin) on the total phenolic content, total flavonoids content, antioxidant activity, total sugars content, pH, and 18O/16O isotopic ra...

This study aims to discriminate different types of illicit drugs (MDMA and THC) in blood samples using surface-enhanced Raman spectroscopy (SERS) combined with chemometric techniques including principal components analysis (PCA) partial least squares discriminant (PLS-DA). A PLS-DA classification model was built a training data set containing spectra from control experimental groups (drug-detec...

A model photosensitizer (D5) for application in dye-sensitized solar cells has been studied by a combination of XRD, theoretical calculations, and spectroscopic/chemometric methods. The conformational stability and flexibility of D5 and molecular interactions between adjacent molecules were characterized to obtain the driving forces that govern D5 uptake and grafting and to infer the most likel...

Different chromatographic and electrophoretic techniques commonly used in the instrumental inspection of herbal medicines (HM) are first comprehensively reviewed. Chemical fingerprints obtained by chromatographic and electrophoretic techniques, especially by hyphenated chromatographies, are strongly recommended for the purpose of quality control of herbal medicines, since they might represent a...

Today's automated laboratory instruments are capable of generating prodigious volumes of high-quality measurements. Increasingly, the powerful mathematical and statistical methods of chemometrics are being called upon to help reduce these measurements to useful information. Chemometric methods have been important in automating various data-intensive functions of the clinical laboratory, includi...

The chemometric calibration performance was systematically investigated by two parameters (changing the chemical matrix as well as the signal-to-noise ratio) of the NIR (near-infrared) spectrum. Three different analytes (hexane, cyclohexane, toluene) were selected and heptane was used as a solvent. The degree of spectral difference significantly affected the calibration performance. The largest...

In Part I (February 2023) of this two-part series on artificial intelligence (AI), and its subfield machine learning (ML), we presented the variety chemometric algorithms used to compare AI, ML, chemometrics. These included those for classification, regression, clustering, ensemble learning, signal processing, component analysis. Now, in II, discuss applications AI electronic vibrational spectr...

Background: Bioactive compounds need to resist food processing, be released from the matrix, and bioaccessible in gastrointestinal tract order provide health benefits. isolated peach pomace (PP) were encapsulated using four different wall materials improve their stability evaluate effects of vitro digestion, as well chemometric modeling among obtained encapsulates. Methods: Phenolics carotenoid...

Abstract This study tested the possibility of using non-targeted analysis volatile organic compounds by headspace solid-phase microextraction-gas chromatography-mass spectrometry coupled with chemometrics as a potential tool for differentiating leg meat oat- and wheat-fed ( ad libitum ) White Kołuda geese. Thirty-six classification models were obtained which correct rate accuracy oatfed geese c...