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Search results for: chemometrics
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Introduction to chemometrics
PublicationW pracy przedstawiono definicję chemometrii oraz zakres jej zastosowań. Przedstawiono ponadto podstawowe metody chemometryczne oraz ich zalety i ograniczenia. Szczególny nacisk położono na przygotowanie i kontrolę danych oraz właściwy dobór metod analizy danych.
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Chemometrics and Statistics | Multicriteria Decision Making
PublicationThis contribution describes the application of Multicriteria Decision Making tools in analytical chemistry. The general scheme of MCDM is presented to show its general steps. The most frequently applied in analytical sciences MCDM techniques – AHP, ELECTRE, PROMETHEE and TOPSIS – are briefly described and their advantages and disadvantages are discussed. The applications in analytical chemistry are selection of an appropriate...
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Spectrofotometric titration of dsDNA by nitroacridines - chemometrics approach
PublicationW pracy zastosowano podejście chemometryczne do analizy zestawów widm absorpcyjnych w obszarze widzialnym, uzyskanych podczas miareczkowania spektrofotometrycznego nitroakrydyn o potencjalnej aktywności przeciwnowotworowej przy pomocy DNA.Zastosowanie analizy głównych składowych (PCA) wykazało, że podczas miareczkowania 1-nitroakrydyn powstają dwa typy kompleksów, podczas gdy w przypadku 3-nitroakrydyn tylko jeden. Iteracyjna procedura...
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Chemometrics approaches to green analytical chemistry procedure development
PublicationChemometric tools are widely used in analytical chemistry for the reduction of data dimensionality, grouping of variables and processing of analytical signals. They have also the potential to be applied in analytical procedure development with the aim of minimizing the procedure’s environmental impact. The design of experiment gives the possibility to obtain much better information on the system response than in case of “changing...
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Chemometrics of bi-heterocyclic kind of drug specimens in the THz domain
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Chemometrics in monitoring spatial and temporal variations in drinking water quality
PublicationOpracowanie przedstawia wyniki zastosowania wybranych technik chemometrycznych w monitoringu okresowych i powierzchniowych zmian jakości wody pitnej na podstawie wyników oznaczeń chloro i bromopochodnych produktów dezynfekcji wody w 12 dzielnicach w Gdańsku w okresie 1993-2000. Na podstawie wyników analizy podobieństwa lokalizacje podzielono na dwie grupy dzielnic różniących się jakością wody pitnej spowodowanej różnicami wynikającymi...
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A solvent selection guide based on chemometrics and multicriteria decision analysis
PublicationThe selection of suitable solvents is a crucially important subject in a wide range of chemical processes. This study presents a solvent selection guide where 151 solvents were assessed, including a significant number of recently reported bio-based solvents. The assessment procedure involves grouping of solvents according to their physicochemical parameters and ranking within clusters according to their toxicological and hazard...
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Chemometrics for Selection, Prediction, and Classification of Sustainable Solutions for Green Chemistry—A Review
PublicationIn this review, we present the applications of chemometric techniques for green and sustainable chemistry. The techniques, such as cluster analysis, principal component analysis, artificial neural networks, and multivariate ranking techniques, are applied for dealing with missing data, grouping or classification purposes, selection of green material, or processes. The areas of application are mainly finding sustainable solutions...
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Thermal degradation assessment of canola and olive oil using ultra-fast gas chromatography coupled with chemometrics
PublicationOil blending is often used to enhance the properties of vegetable oils. The admixture of a more thermally stable oil makes the resulting blend more suitable for use in frying. A new method of quality assessment of vegetable oils used in frying is presented in this paper. In this method, ultra-fast gas chromatography coupled with flame ionization detector and chemometrics is employed. Principal component analysis was used for data...
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Modification of gradient HPLC method for determination of small molecules' affinity to human serum albumin under column safety conditions: Robustness and chemometrics study
PublicationIn the early stages of drug discovery, beyond the biological activity screening, determining the physicochemical properties that affect the distribution of molecules in the human body is an essential step. Plasma protein binding (PPB) is one of the most important investigated endpoints. Nevertheless, the methodology for measuring %PPB is significantly less popular and standardized than other physicochemical properties, like lipophilicity....
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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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Chemometric analysis for optimizing derivatization in gas chromatography-based procedures
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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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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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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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Application of chemometric techniques in studies of toxicity of selected commercially available products for infants and children
PublicationThe goal of the present study is to assess the impact of the experimental conditions for extraction procedures (time of extraction, thermal treatment and type of extraction media) as applied to several baby and infant products checked for their possible ecotoxicological response when tested by various ecotoxicity tests(Microtox®, Ostracodtoxkit F™and Xenoscreen YES/YAS™). The systems under consideration are multidimensional by...
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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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Theory and application of Near-infrared spectroscopy
PublicationIn recent years one can observe a significant increase in the requirements on quality control in all industrial sectors. The growing number of involved analyses makes the traditional, time consuming, requiring use of large quantities of reagents, thus expansive methods inconvenient especially for industrial applications. Fortunately, there is a very fast, cheap and not invasive analytical method that is increasingly used in qualitative...
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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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Environmental risk assessment of Polish wastewater treatment plant activity
PublicationWastewater treatment plants (WWTPs) play an extremely important role in shaping modern society's environmental wellbeing and awareness, however only well operated and supervised systems can be considered as environmentally sustainable. For this reason, an attempt was undertaken to assess the environmental burden posed by WWTPs in major Polish cities by collecting water samples prior to and just after wastewater release points....
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Multidirectional Characterization of Phytochemical Profile and Health-Promoting Effects of Ziziphora bungeana Juz. Extracts
PublicationZiziphora species (Lamiaceae) have been used in traditional medicine as sedatives, anti-septics, carminatives, or expectorants. Despite their common applications in phytotherapy, there is still lack of evidence about the composition of their extracts and its impact on biological properties of the plants. The aim of this study was to evaluate the content of Ziziphora bungeana, a less studied species growing in Kazakhstan, using...
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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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Chemometric Assessment and Best-Fit Function Modelling of the Toxic Potential of Selected Food Packaging Extracts
PublicationFood packaging materials constitute an ever more threatening environmental pollutant. This study examined options to specifically assess the ecotoxicity of packaged wastes, such as cans, subjected to various experimental treatments (in terms of extraction media, time of exposure, and temperature) that imitate several basic conditions of the process of food production. The extracts were studied for their ecotoxicity with bioluminescent...
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Application of Electronic Nose Based on Fast GC for Authenticity Assessment of Polish Homemade Liqueurs Called Nalewka
PublicationThe possibility of application of electronic nose based on fast GC for differentiation of three types of cherry liqueurs, namely Polish homemade liqueurs called nalewka, commercially available liqueurs labeled as nalewka, and commercial liqueurs, was investigated. This device was equipped with two parallel connected columns with different stationary phases coupled to two ultrasensitive flame ionization detectors (μ-FIDs). Four...
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Pre-selection and assessment of green organic solvents by clustering chemometric tools
PublicationThe study presents the result of the application of chemometric tools for selection of physicochemical parameters of solvents for predicting missing variables – bioconcentration factors, water-octanol and octanol-air partitioning constants. EPI Suite software was successfully applied to predict missing values for solvents commonly considered as “green”. Values for logBCF, logKOW and logKOA were modelled for 43 rather nonpolar solvents...