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Search results for: CHEMOMETRICS
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Comparing Different Chemometric Approaches to Detect Adulteration of Cold-Pressed Flaxseed Oil with Refined Rapeseed Oil Using Differential Scanning Calorimetry
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A nontargeted approach to determine the authenticity of Ginkgo biloba L. plant materials and dried leaf extracts by liquid chromatography-high-resolution mass spectrometry (LC-HRMS) and chemometrics
PublicationThe lack of stringent regulations regarding raw materials for herbal supplements used for medicinal purposes has been a constant challenge in the industry. Ginkgo biloba L. leaf extracts attract consumers because of the supposed positive effect on mental performance and memory. Supplements are produced using dried leaf materials and standardized leaf extracts such as EGb 761. Adulteration of Ginkgo biloba L. plants and extracts...
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Application of chemometric modeling for ionic liquid-based ultrasonic-assisted dispersive liquid-liquid microextraction: Analysis of fosetyl-aluminum in fruit and vegetable samples
PublicationThis manuscript presents a new method for selective extraction and determination of fosetyl-aluminum in fruits and vegetable samples based on ultrasonic-assisted dispersive liquid-liquid microextraction method using ionic liquids (IL-UA-DLLME). A UV-Visible spectrophotometer was used for detection and quantification. Plants used for sample collection were grown under controlled conditions in a greenhouse. Central composite design...
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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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Chemometric analysis of bio-inspired micellar electrokinetic chromatographic systems – modelling of retention mechanism and prediction of biological properties using bile salts surfactants
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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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Investigation of use of hydrophilic/hydrophobic NADESs for selective extraction of As(III) and Sb(III) ions in vegetable samples: Air assisted liquid phase microextraction and chemometric optimization
PublicationIn this paper, a green, cost-effective sample preparation method based on air assisted liquid phase microextraction (AA-LPME) was developed for the simultaneous extraction of As(III) and Sb(III) ions from vegetable samples using hydrophilic/hydrophobic natural deep eutectic solvents (NADESs). Central composite design was used for the optimization of extraction factors including NADES volume, extraction cycle, pH, and curcumin concentration....
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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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Discrimination of Apple Liqueurs (Nalewka) Using a Voltammetric Electronic Tongue, UV-Vis and Raman Spectroscopy
PublicationThe capability of a phthalocyanine-based voltammetric electronic tongue to analyze strong alcoholic beverages has been evaluated and compared with the performance of spectroscopic techniques coupled to chemometrics. Nalewka Polish liqueurs prepared from five apple varieties have been used as a model of strong liqueurs. Principal Component Analysis has demonstrated that the best discrimination between liqueurs prepared from different...
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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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Classification and fingerprinting of kiwi and pomelo fruits by multivariate analysis of chromatographic and spectroscopic data
PublicationThe fingerprinting capacity of two analytical techniques, HPLC and UV-Vis spectroscopy in the case of fruits samples (kiwi and pomelo) has been investigated. The multivariate exploratory techniques were used for sample discrimination according to the fruit species and subspecies. The combination of principal component analysis with linear discriminant analysis is opening new directions in the fingerprinting analysis. The classifications...
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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...
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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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Application of an Electronic Nose Instrument to Fast Classification of Polish Honey Types
PublicationThe paper presents practical utilization of an electronic nose prototype, based on the FIGARO semiconductor sensors, in fast classification of Polish honey types—acacia flower, linden flower, rape, buckwheat and honeydew ones. A set of thermostating modules of the prototype provided gradient temperature characteristics of barbotage-prepared gas mixtures and stable measurement conditions. Three chemometric data analysis methods...
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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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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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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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Biomonitoring zanieczyszczeń atmosfery z wykorzystaniem materiału roślinnego.
PublicationPrzedstawiono podział metod biologicznych wykorzystywanych w ocenie stanu powietrza atmosferycznego. Opisano metody oraz materiał roślinny wykorzystywany w tego rodzaju badaniach. Przedyskutowano zalety oraz wady poszczególnych metod oraz zwrócono uwagę na aspekty niezmiernie istotne do uzyskania rzetelnej informacji analitycznej. Przedstawiono również zastosowania chemometrii w biomonitoringu.
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Sediment-quality assessment by intelligent data analysis
PublicationCoraz powszechniej do oceny jakości próbek środowiskowych osadów wykorzystuje się analizy chemometryczne. Ich głównym zadaniem jest znalezienie zależności pomiędzy wynikami analiz chemicznych oraz oszacowanymi parametrami toksyczności.Zastosowanie chemometrii w ocenie jakości próbek środowiskowych umożliwiłoby zredukowanie kosztów biomonitoringu prowadzonego na badanym obszarze poprzez optymalizację procedury badawczej.
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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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Characterization of various drinking waters by new potentiometric taste sensor with lipid, lipid-like polymer membranes
PublicationA new sensing system comprising five all-solid-state electrodes with lipid, lipid like-polymer membranes was applied for rapid qualitative and quantitative analysis of various drinking waters. The results elaborated by chemometric methods revealed sensitivity to CO2 content in drinking water, suggesting that this sensing system could be used as a taste sensor. The ability of taste sensor to perform quantitative analysis of minerals...
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Use of Sensory Analysis Methods to Evaluate the Odor of Food and Outside Air
PublicationSensory analysis is applied in many areas of daily life. It is used to carry out the sensory evaluation of foodstuffs or other products and to evaluate the properties of odors present in the environment. The authors attempt to summarize the knowledge on the classification and application of sensory analysis methods to evaluate the odor nuisance of air, which allows the identification of sensory impressions and determination of...
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The comparison of vodka, whisky and moonshine by using the electronic nose based on the technology of ultra-fast gas chromatography
PublicationVodka andwhisky are produced fromgrain distillates. Formerly these alcohols were very often counterfeited, by the made in home conditions spirit drink called moonshine, which is obtained by distilling a mash from the alcoholic fermentation. This study presents research aimed at checking the usefulness of the electronic nose using ultra-fast gas chromatography for the differentiation of whisky, vodka and moonshine. 12 samples of...
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The comparison of vodka, whisky and moonshine by using the electronic nose based on the technology of ultra-fast gas chromatography
PublicationVodka andwhisky are produced fromgrain distillates. Formerly these alcohols were very often counterfeited, by the made in home conditions spirit drink called moonshine, which is obtained by distilling a mash from the alcoholic fermentation. This study presents research aimed at checking the usefulness of the electronic nose using ultra-fast gas chromatography for the differentiation of whisky, vodka and moonshine. 12 samples of...
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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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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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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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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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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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Multivariate Statistical Analysis for Mutual Dependence Assessment of Selected Polyphenols, Organic Acids and Metals in Cool-Climate Wines
PublicationPolyphenols, organic acids and metal ions are an important group of compounds that affect the human health and quality of food and beverage products, including wines. It is known that a specific correlation between these groups exist. While wines coming from the New World and the Old World countries are extensively studied, wines coming from cool-climate countries are rarely discussed in the literature. One of the goals of this...
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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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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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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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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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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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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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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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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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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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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 Analysis of Vodka: A Review Paper
PublicationVodka is the most popular alcoholic beverage in Poland, Russia and other Eastern European countries, made from ethyl alcohol of agricultural origin that has been produced via fermentation of potatoes, grains or other agricultural products. Despite distillation and multiple filtering, it is not possible to produce 100 % ethanol. The solution with a minimum ethanol content of 96 %, which is used to produce vodkas, also contains trace amounts...
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Comparison of an Electronic Nose Based on Ultrafast Gas Chromatography, Comprehensive Two-Dimensional Gas Chromatography, and Sensory Evaluation for an Analysis of Type of Whisky
PublicationWhisky is one of the most popular alcoholic beverages. There are many types of whisky, for example, Scotch, Irish, and American whisky (called bourbon). The whisky market is highly diversified, and, because of this, it is important to have a method which would enable rapid quality evaluation and authentication of the type of whisky. The aim of this work was to compare 3 methods: an electronic nose based on the technology of ultrafast...
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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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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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Exploratory analysis and ranking of analytical procedures for short-chain chlorinated paraffins determination in environmental solid samples
PublicationShort-chain chlorinated paraffins are ones of the most recent chemical compounds that have been classified as persistent organic pollutants. They have various applications and are emitted to the environment. Despite the fact, that the content levels of these compounds in the environmental compartments should be monitored, there is still a lack of well-defined and validated analytical procedures, proposed or suggested by the national...
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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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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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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...