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Search results for: chemometric analysis
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Determination of toxic gases based on the responses of a single electrocatalytic sensor and pattern recognition techniques
PublicationA response from an electrocatalytic gas sensor contains fingerprint information about the type of gas and its concentration. As a result, a single gas sensor can be used for the determination of different gases. However, information about the type of gas and its concentration is hidden in the unique shape of the current–voltage response and it is quite difficult to explore. One of the ways to get precise information about the measured...
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Unique agreement of experimental and computational infrared spectroscopy: a case study of lithium bromide solvation in an important electrochemical solvent
PublicationInfrared (IR) spectroscopy is a widely used and invaluable tool in the studies of solvation phenomena in electrolyte solutions. Using state-of-the-art chemometric analysis of a spectral series measured in a concentration-dependent manner, the spectrum of the solute-affected solvent can be extracted, providing a detailed view of the structural and energetic states of the solvent molecules influenced by the solute. Concurrently,...
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Fast GC as a useful tool for authenticity assessment of kiwifruit
PublicationKiwifruit is one of the healthiest fruits due to its high content of biologically active substances and nutrients. The most popular species of Actinidia (kiwifruit) are the Actinidia deliciosa fruits called kiwi and Actinidia chinensis commonly called golden kiwi, while the lesser known species is Actinidia arguta known as mini kiwi. Bioactivities and nutrients of Actinidia are influenced by species and cultivars. It is very important...
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Chemometric modeling of aquatic toxicity of contaminants of emerging concern (CECs) in Dugesia japonica and its interspecies correlation with daphnia and fish: QSTR and QSTTR approaches
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Comprehensive methodology for Staphylococcus aureus lipidomics by liquid chromatography and quadrupole time-of-flight mass spectrometry
PublicationStaphylococcus aureus is a common pathogen known to cause relatively minor infections as well as severe disorders in humans. Although there is fair amount of published data concerning various aspects of its biology, epidemiology, genetics, etc., there is still a scarce amount of data presenting reliable and thorough investigations regarding high-throughput analysis of total S. aureus lipid content. Therefore, the aim of this study...
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Evaluation of the Impact of Storage Conditions on the Biogenic Amines Profile in Opened Wine Bottles
PublicationA survey of biogenic amine (BA) profiles in opened wine bottles has been established to monitor the level of biogenic amines (BAs) in opened bottles against time and other conditions. Bottles of red and white wine were submitted to different temperatures, stopper type (screw cap, cork), and use of vacuum devices. A total of six wines made from a variety of grapes were obtained from vineyards from regions across Poland. Dispersive...
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Determination of Metals Content in Wine Samples by Inductively Coupled Plasma-Mass Spectrometry
PublicationKnowledge about the metal content of wine is very important, for many reasons. Depending on the element, its quantity varies in wine from ng/L to mg/L. Despite the fact that metals are not directly connected to the taste and aroma of the wine, their content should be determined and controlled, because excess is undesirable, and in some cases prohibited, due to potential toxicity. Several analytical procedures for metal determination...
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Qualitative characteristics and comparison of volatile fraction of vodkas made from different botanical materials by comprehensive two-dimensional gas chromatography and the electronic nose based on the technology of ultra-fast gas chromatography
PublicationBACKGROUND Vodka is a spirit-based beverage made from ethyl alcohol of agricultural origin. At present, increasingly more vodka brands have labels that specify the botanical origin of the product. Until now, the techniques for distinguishing between vodkas of different botanical origin have been costly, time-consuming and insufficient for making a distinction between vodka produced from similar raw materials. Therefore, it is...
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The impact of cold plasma on the phenolic composition and biogenic amine content of red wine
PublicationThe effect of cold plasma (CP) on phenolic compound (PC) and biogenic amine (BA) contents of red wine was investigated for the first time. The influence of CP was compared with the effects of a wine preservation using potassium metabisulfite and a combined method. The PC profile was determined by UPLC-PDA-MS/MS while BAs using DLLME-GC–MS. Chemometric analysis also was used. The content of PCs was 3.1% higher in the sample preserved...
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Detection of apple in orange juice using ultra-fast gas chromatography
PublicationThe determination of authenticity is an increasingly important issue for food quality and safety. The use of an electronic nose based on ultra-fast gas chromatography technique ensures rapid analysis of the volatile compounds from food products. Due to the fact that this technique enables chemical profiling of agricultural products, it can be an effective tool for authentication when combined with chemometrics. In this article...
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Binary Mixtures of Selected Bisphenols in the Environment: Their Toxicity in Relationship to Individual Constituents
PublicationBisphenol A (BPA) is one of the most popular and commonly used plasticizer in the industry. Over the past decade, new chemicals that belong to the bisphenol group have increasingly been used in industrial applications as alternatives to BPA. Nevertheless, information on the combined effects of bisphenol (BP) analogues is insufficient. Therefore, our current study aimed to find the biological response modulations induced by the...
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Poultry meat freshness evaluation using electronic nose technology and ultra-fast gas chromatography
PublicationTo ensure that chicken meat products are safe to consume, it is important to be able to reliably determine its shelf-life. To assess the applicability of ultra-fast gas chromatography and electronic nose technology in evaluation of poultry, an analysis of the headspace of ground chicken meat samples refrigerated over a period of 7 days was performed. Chemometric techniques were used to mine additional information from a multiparametric...
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Are stabilizing osmolytes preferentially excluded from the protein surface? FTIR and MD studies
PublicationInteractions between osmolytes and hen egg white lysozyme in aqueous solutions were studied by means of FTIR spectroscopy and molecular dynamics. A combination of difference spectra method and chemometric analysis of spectroscopic data was used to determine the number of osmolyte molecules interacting with the protein, and the preferential interaction coefficient in presented systems. Both osmolytes – L-proline and trimethylamine-N-oxide...
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Evaluation of the influence of grapevine growing conditions on wine quality
PublicationScientists are increasingly interested in the viticulture concept of terroir, which states that unique properties of wine are strictly related to the environmental conditions under which grapes are cultivated. The aim of the research was to compare the parameters characterizing wines produced in Poland, such as pH, conductivity, total organic carbon (TOC), and concentration of anions (F−, Cl−, NO2−, NO3−, PO43−, SO42−). It was...
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The effect of anthropogenic activity on BTEX, NO2, SO2, and CO concentrations in urban air of the spa city of Sopot and medium-industrialized city of Tczew located in North Poland
PublicationThe major goal of the present study is to compare the air quality of two urban locations situated in Northern Poland – the spa City of Sopot and the medium-industrialized city of Tczew using chemometric methods. As a criterion for the assessment of atmospheric air quality, measurements of benzene, toluene, ethylbenzene and total xylenes were used (collected from atmospheric air using diffusion-type passive samplers) as well as...
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Novel analytical method for detection of orange juice adulteration based on ultra-fast gas chromatography
PublicationThe food authenticity assessment is an increasingly important issue in food quality and safety. The application of an electronic nose based on ultra-fast gas chromatography technique enables rapid analysis of the volatile compounds from food samples. Due to the fact that this technique provides chemical profiling of natural products, it can be a powerful tool for authentication in combination with chemometrics. In this article,...
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Rapid assessment of the authenticity of limequat fruit using the electronic nose and gas chromatography coupled with mass spectrometry
PublicationCitrus fruits are very popular food products. There are many species and varieties of them. There are also documented cases of some citrus fruits causing a severe allergic reaction. Some species of the citrus fruits, especially hybrid ones show a reduced allergenic effect due to the lack of seeds. There is a need for rapid methods for evaluation of citrus’ botanical origin. During research, the headspace of three citrus fruits...
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Spectroscopic studies on physicochemical properties of selected unsymmetrical bisacridine derivatives and NMR analysis of their interactions with the model sequence Pu22 aided by molecular dynamics
PublicationIn recent years, new promising acridine derivatives have appeared, belonging to the unsymmetrical bisacridines (UAs) family with high anticancer activity. Both their physicochemical properties and their mechanism of action at the molecular level have not been thoroughly analyzed so far. Four derivatives were selected for the study, termed as: C-2028, C-2041, C-2045 and C-2053. The first aim of this work was to determine the protonation...
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Assessment of Lipophilicity Indices Derived from Retention Behavior of Antioxidant Compounds in RP-HPLC
PublicationReverse phase high pressure liquid chromatography was employed in order to evaluate the lipophilicity of antioxidant compounds from different classes, such as phenolic acids, flavanones, flavanols, flavones, anthocyanins, stilbenes, xantonoids, and proanthocyanidins. The retention time of each compound was measured using five different HPLC columns: RP18 (LiChroCART, Purosphere RP-18e), C8 (Zorbax, Eclipse XDBC8), C16-Amide (Discovery...
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The possibility of the application of a potentiometric sensor with all-solid-state electrodes for the quality control of different natural waters
PublicationThe quality of various natural waters was examined by a new potentiometric sensor with six all solid state electrodes containing an appropriate lipophilic compound in a polymer membrane. Physicochemical parameters such as conductivity and acidity of tested waters were also tested. All waters were neutral or slightly alkaline and contained different ions (e.g., Cl–) due to the place of their sampling (a coastal zone and a moraine...
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The content of biogenic amines in Rondo and Zweigelt wines and correlations between selected wine parameters
PublicationThe purpose of this study was to evaluate the content of biogenic amines (BAs) in wines using dispersive liquid–liquid microextraction–gas chromatography–mass spectrometry (DLLME-GC–MS). An additional objective was to assess the correlations between selected parameters characterizing the samples such as the content of BAs, sugars, and organic acids, pH, and total acidity. Wines produced from the same grape variety in which alcoholic...
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Evaluation of the suitability of electronic nose based on fast GC for distinguishing between the plum spirits of different geographical origins
PublicationPlum spirits are obtained exclusively via the alcoholic fermentation and distillation of meaty plums or must composed of plums, with or without stones. The European countries such as Poland, the Slovak Republic, the Czech Republic, Bulgaria and Romania are the leading producers of this alcoholic beverage. Information about the authentication of plum spirits produced in different countries can be found in the published literature....
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Fermentative Conversion of Two-Step Pre-Treated Lignocellulosic Biomass to Hydrogen
PublicationFermentative hydrogen production via dark fermentation with the application of lignocellulosic biomass requires a multistep pre-treatment procedure, due to the complexed structure of the raw material. Hence, the comparison of the hydrogen productivity potential of different lignocellulosic materials (LCMs) in relation to the lignocellulosic biomass composition is often considered as an interesting field of research. In this study,...
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Bioelectronic tongue: Current status and perspectives
PublicationIn the course of evolution, nature has endowed humans with systems for the recognition of a wide range of tastes with a sensitivity and selectivity which are indispensable for the evaluation of edibility and flavour attributes. Inspiration by a biological sense of taste has become a basis for the design of instruments, operation principles and parameters enabling to mimic the unique properties of their biological precursors. In...
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Classification of Polish wines by application of ultra-fast gas chromatography
PublicationThe potential of ultra-fast gas chromatography (GC) combined with chemometric analysis for classification of wine originating from Poland according to the variety of grape used for production was investigated. A total of 44 Polish wine samples differing in the type of grape (and grape growth region) used for the production as well as parameters of the fermentation process, alcohol content, sweetness, and others which characterize...
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Aqueous solutions of NMA, Na2HPO4 , and NaH2PO4 as models for interaction studies in phosphate–protein systems
PublicationPhosphate buffers are essential for many areas of studies. However, their influence on buffered systems is often ignored. The phosphate salts can interact with biologically important macromolecules (e.g. proteins) and stabilize or destabilize them. With our research, we want to answer question what kind of interactions, if any, occur between phosphate ions and a protein backbone model — N-methylacetamide (NMA). ATR-FTIR spectroscopy...
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Ocena stopnia degradacji termicznej olejów jadalnych z wykorzystaniem techniki ultraszybkiej chromatografii gazowej
PublicationPod wpływem podwyższonej temperatury oleje jadalne ulegają procesowi degradacji termicznej. W tym przypadku ilość lotnych związków organicznych, charakteryzujących się dużą polarnością, występujących w olejach jadalnych jest większa. Zmiany składu olejów jadalnych mogą stanowić zagrożenie dla zdrowia człowieka. Obecnie istnieje możliwości wykorzystania techniki ultraszybkiej chromatografii gazowej do oceny stopnia degradacji olejów...
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Feasibility study of a Raman spectroscopic route to drug detection
PublicationWe present an surface-enhanced Raman spectroscopy (SERS) approach for detection of drugs of abuse in whole human blood. We utilize a near infrared laser with 830 nm excitation wavelength in order to reduce the influence of fluorescence on the spectra of blood. However, regular plasmon resonance peak of plasmonic nanoparticles, such as silver or gold fall in a much lower wavelength regime about 400 nm. Therefore, we have shifted...
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Characterization of home-made and regional fruit wines by evaluation of correlation between selected chemical parameters
PublicationSince the last decade of the 20th century, there has been rising interest in the production of fruit wines, as evidenced by the high number of published papers and books covering this matter. When aiming to produce quality fruit wines, it is essential to evaluate the analytical parameters of the beverage. In this context, there are a large number of analyses for the evaluation of wines and fruit wines. This article characterizes...
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Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives
PublicationOther than efficacy of interaction with the molecular target, metabolic stability is the primary factor responsible for the failure or success of a compound in the drug development pipeline. The ideal drug candidate should be stable enough to reach its therapeutic site of action. Despite many recent excellent achievements in the field of computational methods supporting drug metabolism studies, a well-recognized procedure to model...
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The interactions of monomeric acridines and unsymmetrical bisacridines (UAs) with DNA duplexes: an insight provided by NMR and MD studies
PublicationMembers of a novel class of anticancer compounds, exhibiting high antitumor activity, i.e. the unsymmetrical bisacridines (UAs), consist of two heteroaromatic ring systems. One of the ring systems is an imidazoacridinone moiety, with the skeleton identical to the structural base of Symadex. The second one is a 1-nitroacridine moiety, hence it may be regarded as Nitracrine’s structural basis. These monoacridine units are connected...
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Assessment of the Bulgarian Wastewater Treatment Plants’ Impact on the Receiving Water Bodies
PublicationDeterioration of water quality is a major problem world widely according to many international non-governmental organizations (NGO). As one of the European Union (EU) countries, Bulgaria is also obliged by EU legislation to maintain best practices in assessing surface water quality and the efficiency of wastewater treatment processes. For these reasons studies were undertaken to utilize ecotoxicological (Microtox®, Phytotoxkit...
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Lepidium peruvianum as a Source of Compounds with Anticancer and Cosmetic Applications
PublicationLepidium peruvianum—an edible herbaceous biennial plant distributed in the Andes—has been used for centuries as food and as a natural medicine in treating hormonal disorders, as an antidepressant, and as an anti-osteoporotic agent. The presented study aims to prove its beneficial cosmetic and chemopreventive properties by testing the antiradical, whitening, cytotoxic, and anticancer properties of differently colored phenotypes...
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Phytoavailability of potentially toxic elements from industrially contaminated soils to wild grass
PublicationTopsoil and grass samples from 14 sites located in different distances from three copper mining factories and a copper smelter were collected in Srednogorie, Bulgaria. The paper discusses results of studies on the mobility of potentially toxic elements (As, Cd, Cr, Cu, Mn, Ni, Pb, Zn) from contaminated soils to wild grass Cynodon dactylon in terms of transfer (TF: soil to plant) and phytoavailability (PF: EDTA (ethylenediaminetetraacetic...
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Multivariate statistical comparison of analytical procedures for benzene and phenol determination with respect to their environmental impact
PublicationThe studydescribesthepossibilityofapplicationofself-organizingmapstechniquetoassessthe greenness ofanalyticalmethodologies.Themetrologicaland “environmentalimpact” parametersof proceduresforbenzeneandphenoldeterminationinwatersamplesweresetsofinputdatafor chemometric analysis.Totally47objectsand8variablesformedthedatausedforanalysis.Themajor factors responsiblefornon-greencharacterofthemethodologyaretheamountoforganicsolventand amount...
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Novel approach to ecotoxicological risk assessment of sediments cores around the shipwreck by the use of self-organizing maps
PublicationMarine and coastal pollution plays an increasingly important role due to recent severe accidents which drew attention to the consequences of oil spills causing widespread devastation of marine ecosystems. All these problems cannot be solved without conducting environmental studies in the area of possible oil spill and performing chemometric evaluation of the data obtained looking for similar patterns among pollutants and optimize...
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Distinction of citrus fruits based on their volatile composition using the electronic nose
PublicationThe aim of the study was to analyze the volatile fraction of the citrus fruit using an electronic nose device integrated with ultrafast gas chromatography. The subjects were Citrus aurantifolia, Fortunella margarita Swingle and Citrus × floridana. The chromatographic data obtained were analyzed by means of chemometric methods: PCA and SQC. On the basis of the charts obtained, it is possible to distinguish the fruits tested on the...
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Determination of API content in a pilot-scale blending by near-infrared spectroscopy as a first step method to process line implementation
PublicationNear infrared (NIR) spectroscopy was used for estimation of powder blend homogeneity and manufacturing control of a medicinal product powder mixture containing active pharmaceutical ingredient (API). Aiming at initiating a Process Analytical Technology (PAT) activity, the first step was a stationary mode atline evaluation. In this, the content of pharmaceutical active compound in the powder mixtures intended to the direct tabletting...
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Surface sediments pollution due to shipwreck s/s “Stuttgart”: a multidisciplinary approach
PublicationShipwrecks may pose a serious source of pollution for marine ecosystems. For this reason, it is of great importance to perform a marine ecosystem risk assessment due to plausible wreck presence. One of elements of such an assessment is determining the state of the environment in the vicinity of the wreck. In the work presented, the results of studies on surface sediments samples collected around the s/s Stuttgart ship sunk during...
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Integration of protein tethering in a rapid and label-free SERS screening platform for drugs of abuse
PublicationSurface enhanced Raman spectroscopy (SERS) has emerged as a promising technique for the rapid and ultrasensitive detection of molecular species such as drugs of abuse in biofluids. Yet, it remains a significant challenge to create a viable screening tool for multiple drug classes, owing to the lack of affinity of certain species for the SERS substrate and to the matrix interference in complex media. Here we report a protein tethering...
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Application of dispersive liquid-liquid microextraction for the determination of selected organochlorine pesticides in honey by gas chromatography - mass spectrometry
PublicationDispersive liquid-liquid microextraction (DLLME) is a rapid and easy technique that consumes minute amounts of organic solvents. In this work, we present chemometric study on optimization of DLLME parameters for the extraction of aldrin, endrin, lindane, alfa-endosulfan, 4,4'-DDT and its metabolites from honey matrix. Method quantification limits (MQLs) vary between 0.3 ng/g for 2,4'-DDE and 4,4'-DDE to 13.2 ng/g for alfa-endosulfan...
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Untargeted Lipidomics Reveals Differences in the Lipid Pattern among Clinical Isolates of Staphylococcus aureus Resistant and Sensitive to Antibiotics
PublicationStaphylococcus aureus resistance to antibiotics is a significant clinical problem worldwide. In this study, an untargeted lipidomics approach was used to compare the lipid fingerprints of S. aureus clinical isolates that are resistant and sensitive to antibiotics. High-performance liquid chromatography coupled with time-of-flight mass spectrometry was employed to rapidly and comprehensively analyze bacterial lipids. Chemometric...
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Hydration of amino acids: FTIR spectra and molecular dynamics studies
PublicationThe hydration of selected amino acids, alanine, glycine, proline, valine, isoleucine and phenylalanine, has been studied in aqueous solutions by means of FTIR spectra of HDO isotopically diluted in H2O. The difference spectra procedure and the chemometric method have been applied to remove the contribution of bulk water and thus to separate the spectra of solute-affected HDO. To support interpretation of obtained spectral results,...
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Organic Acids and Polyphenols Determination in Polish Wines by Ultrasound-Assisted Solvent Extraction of Porous Membrane-Packed Liquid Samples
PublicationIn the near future, Poland is going to have more and more favorable conditions for viticulture. Organic acids and polyphenols are among the most commonly analyzed compounds due to their beneficial properties for human health and their importance in the winemaking process. In this work, a new technique involving ultrasound-assisted solvent extraction of porous membrane-packed liquid samples (UASE-PMLS) was for the first time described...
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Arctic catchment as a sensitive indicator of the environmental changes: distribution and migration of metals (Svalbard)
PublicationArctic regions experience metal pollution, despite their remote location, and the distribution and migration of those metals determine their potential impact on the local environment. Here, a High-Arctic catchment (Revelva, Svalbard) located remotely from human-induced pollution sources is studied with respect to the distribution and migration of chosen trace elements (Ag, Al, As, B, Ba, Bi, Ca, Cd, Co, Cr, Cu, Cs, Mo, Ni, Pb,...
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Assessment of ecotoxicity and total volatile organic compound (TVOC) emissions from food and children's toy products
PublicationThe development of new methods for identifying a broad spectrum of analytes, as well as highly selective tools to provide the most accurate information regarding the processes and relationships in the world, has been an area of interest for researchers for many years. The information obtained with these tools provides valuable data to complement existing knowledge but, above all, to identify and determine previously unknown hazards. Recently,...
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Fluorescence studies by quenching and protein unfolding on the interaction of bioactive compounds in water extracts of kiwi fruit cultivars with human serum albumin
PublicationThe main aim of this investigation was to characterize new kiwi fruit cultivars after cold storage treatment and to determine the similarities and differences between them, using spectroscopic methods. The chemometric comparison of kiwi fruit cultivars based on physicochemical indices during cold storage was carried out. All kiwi fruit cultivars showed a high level of correlation between the contents of phenolic compounds (polyphenols,...
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Fuzzy Divisive Hierarchical Clustering of Solvents According to Their Experimentally and Theoretically Predicted Descriptors
PublicationThe present study describes a simple procedure to separate into patterns of similarity a large group of solvents, 259 in total, presented by 15 specific descriptors (experimentally found and theoretically predicted physicochemical parameters). Solvent data is usually characterized by its high variability, dierent molecular symmetry, and spatial orientation. Methods of chemometrics can usefully be used to extract and explore accurately...