Anton V. Panteleimonov

V. N. Karazin Kharkiv National University · Department of Chemical Materials Science

In the present paper, several test samples with scattered data and outliers were examined by means of different methods for building linear regression equations. This includes ordinary least squares, least absolute deviation, orthogonal distance regression, and the least absolute deviation of orthogonal distance. Also, a variant of the weighted lea...

Herein, we utilized carbon nanodots (R-CNDs) for the electrochemical detection of estrogens in tap and natural water samples and simulated effluents from Swedish waste water treatment plants (WWTPs). R-CNDs were prepared from 2-aminophenol by solvothermal synthesis and used as a modifier for chitosan-based selective membranes. The data obtained fro...

Linear regression parameters based on fuzzy theory are compared with other statistical approaches. A new algorithm of a simple weighted least squares method, independent of a priori information, is proposed. The algorithm was verified on model data, and its adequacy was confirmed with the use of standard criteria. The algorithm has been implemented...

Herein, we utilized carbon nanodots (R-CNDs) for the electrochemical detection of estrogens in tap, natural water samples and simulated effluents from Swedish Waste Water Treatment Plants (WWTPs). R-CNDs were prepared from 2-aminophenol by solvothermal synthesis and used as a modifier for chitosan-based selective membranes. The data obtained from a...

In the present study, an electrochemical sensor based on the electrode (SiMImCl/C) consisting of graphite and silica, grafted with 1-n-propyl-3-methylimidazolium chloride was used for ascorbic acid (AA) quantification in pharmaceuticals and food formulations. Cyclic voltammetry and electrochemical impedance spectroscopy were applied for electrochem...

In order to screen samples of return underground local-water of oil and gas condensate fields for the presence of dissolved hydrogen sulfide, it was proposed to use single comparison sample for visual binary testing of H2S. Two indicator reactions occurring in solutions were selected — the formation of a stabilized suspension of MnS and CdS. Suspen...

A mixture of silica chemically modified with 1-n-propyl-3-methylimidazolium chloride and graphite was used to fabricate a ceramic working electrode. The conventional three-electrode cell that included the prepared electrode has been used to investigate the electrochemical behavior of quercetin in aqueous and ethanol-water media by methods of cyclic...

Dissociation constants of silanol groups on the silica surface are calculated with the DFT quantum chemical method using B3LYP and M06 functionals. Structural features of silanol fragments and the presence of hydrogen-bonded water clusters are shown to have significant effects on pKa values of silanol groups. In particular, pKa values are shown to...

Приведены результаты квантово-химических расчетов (DFT/B3LYP, M06-2X) констант диссоциации силанольных групп на поверхности кремнезема. Показано существенное влияние особенностей структуры силанольных фрагментов и наличия водородно-связанных водных кластеров на значения pKa силанольных групп. Установлено, в частности, что особенности системы водоро...

The electrodes based on silica-organic materials with immobilized phosphonic groups and sorbed ions of Cu (II) and Fe (III) were created for dopamine determination. The technique of differential pulse voltametry was used for electrochemical measurements. It was found, that surface complexes of Cu (II) or Fe (III) and phosphonic groups have electroc...

A new silica-organic hybrid material with fixed ionic liquid 1-n-propyl-3-methylimidazolium chloride has been synthesized by the sol-gel method. Its specific surface area is 22 m2 g−1, average pore diameter is 8 nm and pore volume is 0.05 cm3 g−1. According to the results of 13C NMR spectroscopy, the fixed 1-n-propyl-3-methylimidazolium cationic gr...

Different approaches to solution of linear regression problem have been implemented and tested with Python programming language. The described methods are based on two concepts: the minimization of deviation of calculated value from experimental one of the dependent variable (methods OLS, Ordinary Least Squares, and LAD, Least Absolute Deviation) a...

The results of ab initio hydration and acidity parameters calculations of the model silica system are presented. The density functional theory B3LYP/6-31++G(d,p), 6-311++G(d,p) and COSMO model of solvation effects have been used. It was demonstrated that even for the simplest model, with the presence of only isolated silanol groups, various water c...

Different approaches to solution of linear regression problem have been implemented and tested with Python programming language. The described methods are based on two concepts: the minimization of deviation of calculated value from experimental one of the dependent variable (methods OLS, Ordinary Least Squares, and LAD, Least Absolute Deviation) a...

For the visual detection of the impurity - p-chloroaniline (p-CA) at the level of its limiting content in the substance chlorhexidine digluconate (CH), it was suggested to use the screening methodology - binary testing using a single sample of comparison. Two indicator reactions were selected: The reaction in a solution of diazotized p-CA with N-na...

The results of nonempirical pKa calculations, based on different thermodynamic cycles, are presented. The inorganic systems which include up to four atoms have been investigated. The obtained data lead to conclusion about vital importance of taking into account of electron correlation effects at the B3LYP functional level. The double-zeta basis set...

Adsorption of anionic dyes Eosin Yellow and Reactive Blue 4 by amine containing ormosils has been studied. The probing of the material surfaces with the H+ ions has been used to characterize quantitatively protolytic equilibria of immobilized amines. The Langmuir adsorption model is too simplified and does not provide the correct description of the...

Surface polarity and acidity are important characteristics of silica-organic materials. Functional groups responsible for the surface acidity and affecting polarity are silanols. Another groups may affect these properties too. The report presents the results of probing surfaces of chemically modified silicas and ormosiles by fluorescent and solvato...

Silica with grafted 1-n-propyl-3-methylimidazolium chloride was investigated as adsorbent for the removal of cobalt(II), copper(II), zinc(II), cadmium(II) and mercury(II) chlorides from alcoholic and aqueous solutions. The adsorption proceeds via the formation of metal-chloride anionic complexes detained near the grafted organic cations as counteri...

Silica chemically modified with ionic liquid 1-propyl-3-methylimidazolium chloride has been examined as the material for the removal of anionic dyes Eosin Yellow (EY) and Reactive Blue 4 (RB4) from solutions. The material has the specific surface area 220 m(2)/g and average pore diameter 12.4 nm. Equilibrium and kinetics of the dye binding have bee...

The property of non-ideality (cooperativity effects, energetic heterogeneity of binding centres) is often observed at probing surfaces by small ionic or molecular probes. A procedure based on the model of polydentate binding is recommended as a tool for detection and quantitative characterization of these effects. This procedure allows one to find...

Two samples of ormosils, Material 1 and Material 2, synthesized by sol-gel procedure using cation and anion surfactants, have specific surface areas 17±2 and 176±5 m2g-1 and average pore sizes 3.6 and 3.3nm, correspondingly. The proposed method for surfactants removing was better for Material 1 than for Material 2. The model of bidentate binding ad...

An identification algorithm in qualitative chemical analysis is proposed based on the application of fuzzy (using the fuzzy set theory) similarity criteria. Examples of algorithm application to the identification of some objects are given; the stability of conclusions about the identification/nonidentification of objects to certain drawbacks is dem...

The application of artificial neural networks for identifying water samples from different springs and rivers of Kharkiv based on the data about metal ions concentrations was studied. Using the river-water samples as an example, we demonstrated that the artificial neural networks enabled the correct identification of water samples, even if there we...

This work describes the preparation and characterization of postfunctionalized ordered (SBA-15) and nonordered (SMD) mesoporous silicas with n-propyl-1,4-diazoniabicycle[2.2.2]octane chloride (DbCl) moiety. The main interest is based on the fact that these materials are excellent adsorbents due to the ability of functional groups to retain copper c...

Представлен обзор основных хемометрических методов, используемых для решения задач класси-фикации, идентификации и обнаружения при контроле подлинности продуктов питания и пищево-го сырья. Наибольшее распространение для обработки массивов экспериментальных данных при идентификации продуктов питания получили следующие алгоритмы: метод главных компон...

К решению задач идентификации объектов по данным многооткликового эксперимента привлечен аппарат искусственных нейронных сетей: алгоритмы с обучением и самоорганизующаяся сеть Кохонена. Показана удовлетворительная надежность идентификации с помощью алгоритмов искусственных нейронных сетей при разбиении на классы наборов тестовых данных со сложной с...

В монографии обсуждены метрологические и вычислительные аспекты методик бинарного тестирования. Бинарное тестирование — частный случай качественного химического анализа. При бинарном тестировании заключение о присутствии или отсутствии аналита в пробе делают непосредственно по результатам применения методики (обычно с органолептической индикацией а...

The quantitative description of cooperativity effects at binding of low-molecular reagents with active reactive centers of hybrid materials requires the elaboration of convenient and reliable meaningful models and calculation procedures. The model of fixed polydentate centers was analyzed as a prospective tool for simulation of adsorption equilibri...

The preparation and anion exchange properties of 3-n-propyl(4-methylpyridinium) silsesquioxane chloride polymer are described. This new polymer was prepared by the sol-gel processing method and is designated as SiPic+Cl-. It is insoluble in water and showed an anion exchange capacity of 1.46x10(-3) mol g-1. The adsorption isotherms of ZnCl2, CdCl2...

A test procedure is proposed for determining total metals (Cd, Co, Cu, Fe, Hg, Ni, and Zn) using irregular 1-(2-carboxyphenyl)-5-(4-methyl-6-methoxypyrimidine-2-yl)formazan-6-cellulose as an indicator paper. Regions of unreliable color reactions were determined for each of the metals and total metals present in equal concentrations. Statistical pro...