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Two express methods are presented in this paper. The first method is a high-resolution gamma-spectroscopic method based on a germanium detector, the second method is an IR-spectroscopic method. The applied complex of methods allows to determine the sources of uranium and thorium, identify the rhythms of uranium accumulation associated with regional events; identify areas with a high content of uranium due to the influence of local sources (faults, hydrothermal, etc.); determine the amount of authigenous uranium in the composition of total uranium; determine thermal maturity of organic matter in shales without their preliminary demineralization. To identify levels of increased uranium intensity in the high-carbon strata, a set of indicators has been proposed, which includes both applied indicators in practice of geological work and new indicators. New indicators have been tested on the collection of shale reference samples. For them, values ​​were established that characterize the processes of uranium accumulation and uranium removal. On the example of Ukhta Region according to the proposed indicators, the sections from the Vendian-Riphean to Domanic inclusive were interpreted. The performed work showed the possibility of comparing the calculated gamma-spectroscopic data with the data of other methods. This opens up a broader perspective for the use of express non-destructive gamma-spectroscopic method for detecting levels with a high content of uranium in the shale rocks, to which ore-bearing concentrations of a number of metals are also confined.

Introduction. This review describes the physicochemical properties that determine the use of hyaluronic acid in ophthalmology. We have studied methods for determining hyaluronic acid using various analytical methods.Text. Hyaluronic acid is a high molecular weight glycosaminoglycan that consists of repeating disaccharides of N-acetylglucosamine and D-glucuronic acid. Carboxyl, hydroxyl and acetoamide groups give hydrophilic properties to the molecule of this anionic heteropolysaccharide. Depending on how the hyaluronic acid is obtained, its molecular weight varies over a wide range. Researchers developed methods for controlling hyaluronic acid, which include the turbidimetric titration method, the method of high-performance capillary electrophoresis and high-performance liquid chromatography and IR spectroscopic method.Conclusion. Due to its properties, hyaluronic acid is widely used as an active ingredient in pharmaceutical preparations. Today, there are a number of methods for the determination of hyaluronic acid, including the method of turbidimetric titration, the method of capillary electrophoresis. High performance liquid chromatography (HPLC) and IR spectroscopy methods are presented in the Japanese Pharmacopoeia and the European Pharmacopoeia. These techniques are widely used due to their high reproducibility, accuracy, and relative simplicity.

Objectives. This study evaluates the effect of the modification process on the group composition of bitumen and bitumen binders containing rubber powder and hybrid modifier that is based on styrene–butadiene thermoplastic elastomer and rubber crumb. The aim of the study was to determine the presence or absence of functional groups that reflect the direction of physicochemical processes during the preparation of a hybrid modifier in rotary dispersers and during the modification of bitumen binders. Methods. Rubber powder and hybrid modifier were obtained by high-temperature shear grinding using a rotary disperser. Bitumen and modified bitumen binders were investigated via Fouriertransform infrared spectroscopy. Using the method of spectral subtraction, it was determined that during the process of manufacturing modified bitumen binders, structural changes occur in both bitumen and modifiers. During this study, the extraction of modifiers (rubber powder and hybrid modifier) in toluene was performed. Results. The quantitative analysis of changes in the group composition of modifiers before and after the modification procedure was carried out. The active polymer and structural indices were determined. The general trend of the change in the active polymer and structural indices was noted for the initial spectra of the rubber powder and hybrid modifier, and their spectra were obtained after the procedure of subtraction from the spectra of bitumen binders. Conclusions. The interdiffusion of aromatic compounds between the bitumen component and modifier particles was confirmed. On the basis of the results of the extraction of modifiers in toluene, and by taking into account the infrared spectroscopy data, it was determined that during the production of hybrid modifier during the simultaneous grinding of rubber crumb and styrene– butadiene thermoplastic elastomer, there was a chemical interaction between them.

A sorbent was synthesized by thermal processing of sapropel residue after the extraction of humic acids, and subsequently modified with polyhexamethyleneguanidine and humic acids pre-isolated from sapropel. The humic sorbent transformations have been studied under air at the temperature range of 20-1000°C by thermal analysis. The presence of various functional groups on the surface of a humic sorbent from sapropel has been confirmed by IR-spectroscopy. Sorption of palladium and nickel ions from water solutions was studied. The value of static capacity of the synthesized humic sorbent for palladium was 38.8±2.7, and for nickel ions was 32.0±1.8 mg/g, respectively. It has been established that the equilibrium of sorption was described by the Freundlich isotherm equation.

Синтетические исследования по поиску новых биологически активных соединений занимают важное место в структуре современной фармацевтической науки. В этом аспекте актуальным является разработка методик функционализации соединений путём введения известных фармакофорных группировок. Среди разнообразия функциональных производных органических кислот особое место занимают их эфиры и амиды. Так, ноотропное средство пирацетам представляет собой 2-оксо-1-пиролидинацетамид, а селективный антагонист β-адренорецепторов атенолол является производным бензолацетамида. Замещённые ацетамидные и эфирные фрагменты присутствуют также в структурах апрофена, спазмолитина, ацеклидина и β-лактамных антибиотиков цефалоспоринов и пенициллинов.Цель работы – разработка препаративных методик синтеза эфиров и амидов 3-бензил-8-пропилксантинил-7-уксусной кислоты и изучение их физико-химических свойств. Материалы и методы. Температуру плавления определяли открытым капиллярным методом на приборе ПТП (М). Элементный анализ был проведён на приборе Elementar Vario L Cube. 1Н-ЯМР-спектры регистрировали с помощью Brucker SF-400 (растворитель ДМСО-d6 или ДМСО-d6 + СDCl4, внутренний стандарт – ТМС). ІК-спектры синтезированных соединений записывали на приборе Bruker Alpha (фирма «Bruker», ФРГ) в диапазоне 4000–400 см-1 с использованием приставки ATR (прямой ввод веществ).Результаты. В качестве базового соединения для исследований выбрана 3-бензил-8-пропилксантинил-7-уксусная кислота. Для получения гексилового, гептилового, октилового, нонилового, децилового и бензилового эфиров 3-бензил-8-пропилксантинил-7-уксусной кислоты предложена методика, включающая в себя алкилирование натриевых солей кислот алкилгалогенидами. Реакцию проводили в среде ДМФА непродолжительным кипячением реагентов. Нами также получен ряд амидов 3-бензил-8-пропилксантинил-7-уксусной кислоты реакцией этилового или пропилового эфиров с бутиламином, бензиламином, п-метилбензиламином либо п-фторобензиламином. Следует отметить, что реакцию проводили без использования растворителя в среде самого амина, а реакционную смесь не кипятили, а нагревали до 80 оС. Структуры всех полученных соединений были доказаны методами элементного анализа, ИК-спектроскопии и 1Н-ЯМР-спектроскопии.Выводы. Разработаны препаративные методики синтеза эфиров и амидов, которые могут быть использованы для дальнейшего поиска биологически активных соединений среди функциональных производных ксантинил-7-алкановых кислот., Introduction. Synthetic research of new biologically active compounds occupies an important place in modern pharmaceutical science.Thus it is important to develop techniques for the biologically active substances functionalization. Esters and amides take special place among the variety of functional derivatives of organic acids,. These fragments are well-known pharmacophores and could be found in a wide range of drugs. Thus, the nootropic agent pyracetam is 2-oxo-1-pyrolidineacetamide, and is the selective antagonist of β-adrenoreceptores; atenolol is a derivative of benzeneacetamide. Substituted acetamide and ester fragments are also present in the structures of aprofen, spasmolitin, acetylidine and β-lactam cephalosporins and penicillins antibiotics.Aim of our research was the synthetic method development for functional derivatives of 3-benzyl-8-propylxanthinyl-7-acetic acid and the study of their physical-chemical properties.Materials and methods. Melting points were determined using capillary method on DMP (M). 1Н NMR-spectra were recorded by Varian Mercury VX-200 device (company «Varian» – USA) solvent – (DMSO-d6), internal standard – ТМS. Elemental analysis of obtained compounds was produced on device Elementar Vario L cube. Chemical shifts were reported in ppm (parts per million) values. Infrared (IR) spectra were measured on a Bruker Alpha instrument using a potassium bromide (KBr) disk, scanning from 400 to 4000 cm-1.Results and discussion. We selected 3-benzyl-8-propylxanthinyl-7-acetic acid as initial compound for our study. For synthesis of hexyl, heptyl, octyl, nonyl, decyl and benzyl esters of 3-benzyl-8-propylxanthinyl-7-acetic acid we used alternative method, that included alkylation of sodium salts of acids with alkyl halogens. Reaction was made at DMF medium by reflux of reagents. Next stage of our research was the synthesis of amides of 3-beznyl-8-propylxanthinyl-7-acetic acid by the reaction of ethyl or propyl esters with butylamine, benzylamine, p-methylbenzylamine or p-fluorobenzylamine. It should be noted that we conducted reaction without solvent in the medium of amine and reagents were not reflux but heated at 80 оС. The structures of all obtained compounds were proved by the elemental analysis, IR- and 1H NMR-spectroscopy. Conclusions. Obtained results of our work can be used for further search of biological active compounds among functional derivatives of xanthinyl-7-alkanyl acids, Синтетичні дослідження з пошуку нових біологічно активних речовин посідають важливе місце у структурі сучасної фармацевтичної науки. Отже, актуальною є розробка методик функціоналізації сполук шляхом уведення відомих фармакофорних угруповань. Серед різноманіття функціональних похідних органічних кислот особливе місце посідають їхні естери та аміди. Так, ноотропний засіб пірацетам являє собою 2-оксо-1-піролідинацетамід, а селективний антагоніст β-адренорецепторів атенолол є похідним бензолацетаміду. Заміщені ацетамідні та естерні фрагменти присутні також у структурах апрофену, спазмолітину, ацеклідину та β-лактамних антибіотиків цефалоспоринів і пеніцилінів.Мета роботи – розробка препаративних методик синтезу естерів та амідів 3-бензил-8-пропілксантиніл-7-ацетатної кислоти та дослідження їхніх фізико-хімічних властивостей. Матеріали та методи. Температуру плавлення визначали відкритим капілярним способом на приладі ПТМ (М). Елементний аналіз виконаний на приладі Elementar Vario L cube, 1Н-ЯМР-спектри зняті на спектрометрі Brucker SF-400 (розчинник ДМСО-d6 або ДМСО-d6 + СDCl4, внутрішній стандарт – ТМС). ІЧ-спектри синтезованих сполук записували на приладі Bruker Alpha (фірми «Bruker», ФРН) в області 4000–400 см-1 із використанням приставки ATR (пряме введення речовини).Результати. Як базову сполуку для дослідження обрали 3-бензил-8-пропілксантиніл-7-ацетатну кислоту. Для одержання гексилового, гептилового, октилового, нонилового, децилового та бензилового естерів 3-бензил-8-пропілксантиніл-7-ацетатної кислоти запропонували методику, що містить алкілування натрієвої солі кислоти алкілгалогенідами. Реакцію здійснили в середовищі ДМФА нетривалим кип’ятінням реагентів. Також одержали ряд амідів 3-бензил-8-пропілксантиніл-7-ацетатної кислоти взаємодією етилового або пропілового естерів із бутиламіном, бензиламіном, п-метилбензиламіном або п-фторобензиламіном. Слід відзначити, що реакцію проводили без використання розчинника в середовищі самого аміну, а реакційну суміш не кип’ятили, а нагрівали до 80 оС. Структури всіх сполук, що отримали, були доведені методами елементного аналізу, ІЧ та 1Н-ЯМР-спектроскопії.Висновки. Розроблені препаративні методики синтезу естерів та амідів, що можуть бути надалі використані для пошуку біологічно активних сполук серед функціональних похідних ксантиніл-7-алканових кислот.

We analysed 44 fine-grained and scoriaceous micrometeorites. A bulk mid-IR spectrum (8–13 μm) for each grain was collected and the entire micrometeorite population classified into 5 spectral groups, based on the positions of their absorption bands. Corresponding carbonaceous Raman spectra, textural observations from SEM-BSE and bulk geochemical data via EMPA were collected to aid in the interpretation of mid-IR spectra. The 5 spectral groups identified correspond to progressive thermal decomposition. Unheated hydrated chondritic matrix, composed predominantly of phyllosilicates, exhibit smooth, asymmetric spectra with a peak at ∼10 μm. Thermal decomposition of sheet silicates evolves through dehydration, dehydroxylation, annealing and finally by the onset of partial melting. Both CI-like and CM-like micrometeorites are shown to pass through the same decomposition stages and produce similar mid-IR spectra. Using known temperature thresholds for each decomposition stage it is possible to assign a peak temperature range to a given micrometeorite. Since the temperature thresholds for decomposition reactions are defined by the phyllosilicate species and the cation composition and that these variables are markedly different between CM and CI classes, atmospheric entry should bias the dust flux to favour the survival of CI-like grains, whilst preferentially melting most CM-like dust. However, this hypothesis is inconsistent with empirical observations and instead requires that the source ratio of CI:CM dust is heavily skewed in favour of CM material. In addition, a small population of anomalous grains are identified whose carbonaceous and petrographic characteristics suggest in-space heating and dehydroxylation have occurred. These grains may therefore represent regolith micrometeorites derived from the surface of C-type asteroids. Since the spectroscopic signatures of dehydroxylates are distinctive, i.e. characterised by a reflectance peak at 9.0–9.5 μm, and since the surfaces of C-type asteroids are expected to be heated via impact gardening, we suggest that future spectroscopic investigations should attempt to identify dehydroxylate signatures in the reflectance spectra of young carbonaceous asteroid families.

O.I. Bol’shakov1, bolshakovoi@susu.ru V.A. Potemkin1, potemkinva@susu.ru M.A. Grishina1, grishinama@susu.ru A.S. Galushko2, galas74@inbox.ru S.V. Merzlov1, bostonbruins.2011.6@gmail.com R.S. Morozov1, yanatulskoi@mail.ru A.O. Shchelokov1, artyom.shchelokov@yandex.ru V.V. Popov3, Popov.ioc@gmail.com 1 South Ural State University, Chelyabinsk, Russian Federation 2 Institute of Organic Chemistry of the Russian Academy of Sciences, Moscow, Russian Federation 3 Wayne State University, Detroit, MI, USA Большаков Олег Игоревич – кандидат химических наук, научный сотрудник Управления научной и инновационной деятельности, Южно-Уральский государственный университет. 454080, г. Челябинск, пр. им. В.И. Ленина, 76. E-mail: bolshakovoi@susu.ru Потемкин Владимир Александрович – научный сотрудник Управления научной и инновационной деятельности, Южно-Уральский государственный университет. 454080, г. Челябинск, пр. им. В.И. Ленина, 76. E-mail: potemkinva@susu.ru Гришина Мария Александровна – главный научный сотрудник Высшей медико- биологической школы, Южно-Уральский государственный университет. 454080, г. Челябинск, пр. им. В.И. Ленина, 76. E-mail: grishinama@susu.ru Галушко Алексей Сергеевич – аспирант лаборатории металлокомплексных и наноразмерных катализаторов (№ 30), Институт органической химии им. Н.Д. Зелинского, РАН. 119991, г. Москва, Ленинский пр. 47. E-mail: galas74@inbox.ru Мерзлов Сергей Владимирович – инженер кафедры экологии и природопользования, химический факультет, Южно-Уральский государственный университет. 454080, г. Челябинск, пр. им. В.И. Ленина, 76. E-mail: bostonbruins.2001.6@gmail.com Морозов Роман Сергеевич – аспирант кафедры экологии и природопользования, Южно- Уральский государственный университет. 454080, г. Челябинск, пр. им. В.И. Ленина, 76. E-mail: yanatulskoi@mail.ru Щелоков Артем Олегович – студент кафедры химической технологии, Южно-Уральский государственный университет. 454080, г. Челябинск, пр. им. В.И. Ленина, 76. E-mail: artyom.shchelokov@yandex.ru Попов Вадим Владимирович – постдокторант факультета биомедицинской инженерии, Университет Уэйна, Wayne State University, 42. W. Warren Ave. Detroit, MI 48202, MI, USA. E-mail: popov.ioc@gmail.com Affinity characteristics of biomolecules, such as peptides and proteins, towards inorganic surfaces in general and to titanium oxide in particular become crucial in biotechnology and bionanotechnology. Amino acids are often used as “model” bits of peptides or proteins for studying their properties in different environments, and/or developing functional surfaces. Despite the great demand for knowledge about amino acid interactions with metal oxide surface, studies on the issue lack in consistency and represent a fragmentary picture. This paper is an attempt to study amino acid adsorption on nanocrystalline anatase systematically at uniform conditions. Features of the L-alanine adsorption have been revealed and interpreted with quantum-chemical calculations. Особенности взаимодействия биомолекул, таких как протеины и пептиды с неорганическими поверхностями вообще и с оксидом титана в частности становятся ключевым фактором биотехнологии и бионанотехнологии. Аминокислоты часто используются в качестве модельных фрагментов пептидов и протеинов для изучения их свойств в различных средах и при изучении новых поверхностей. Несмотря на высокий запрос на фундаментальные представления о взаимодействии биомолекул с поверхностью оксида титана, знания в этой области представлены фрагментарно и не дают целостной картины. В этой статье проведена попытка изучения сорбции аминокислот на оксиде титана в унифицированных условиях. Сорбция L-аланина была интерпретирована квантово- механическим моделированием. The reported study was funded by RFBR according to the research project № 15-03-07834-a.

Elements the 3 and 5 of groups of the Periodic System and carbon are the most important impurities in silicon. The estimation technique of carbon, boron and phosphorus impurity content in high-purity monosilane has been proposed. The technique involves the preparation of polycrystalline silicon by silane decomposition, growing a test single crystal by the floating zone melting method and analysis of single crystal samples by IR spectroscopy. Calculation of impurity concentration in polycrystalline silicon has been performed using results on their content in the test single crystal samples, data on impurity distribution in the liquid-solid system and sample coordinates along the ingot length. Effective impurity distribution coefficients in the solid-liquid system for specific growing conditions have been calculated using the Burton-Prim-Slichter equation. Results for the test silicon samples with natural isotopic composition and 28Si isotope enriched ones obtained from monosilane samples with different impurity contents have been reported. Results on IR spectroscopic studies of impurity composition for the test silicon single crystal are in agreement with the concentration data obtained by chromatography. The concentration of 3 and 5 group impurities in monosilane were in the range 4x10−9−2x10−6 at. %, and for carbon concentration was 2x10−6–6x10−4 at.%. The measurement uncertainty by IR spectroscopy does not exceed 15% for carbon impurity and 20% for boron and phosphorus. We show that the upper limit of carbon content in monosilane detected using this method is determined by its solubility in silicon, while the bottom limit depends on the detection accuracy of the IR spectroscopy technique and possible background contamination.

The idea that excitonic (electronic) coherences are of fundamental importance to natural photosynthesis gained popularity when slowly dephasing quantum beats (QBs) were observed in the two-dimensional electronic spectra of the Fenna–Matthews–Olson (FMO) complex at 77 K. These were assigned to superpositions of excitonic states, a controversial interpretation, as the strong chromophore–environment interactions in the complex suggest fast dephasing. Although it has been pointed out that vibrational motion produces similar spectral signatures, a concrete assignment of these oscillatory signals to distinct physical processes is still lacking. Here we revisit the coherence dynamics of the FMO complex using polarization-controlled two-dimensional electronic spectroscopy, supported by theoretical modelling. We show that the long-lived QBs are exclusively vibrational in origin, whereas the dephasing of the electronic coherences is completed within 240 fs even at 77 K. We further find that specific vibrational coherences are produced via vibronically coupled excited states. The presence of such states suggests that vibronic coupling is relevant for photosynthetic energy transfer. The implications of coherence signals for the transfer of energy within the Fenna–Matthews–Olson complex of photosynthetic green sulfur bacteria is a well debated topic. Now, polarization-controlled 2D spectroscopy — aided by vibronic exciton modelling — has enabled the characterization of all such coherences and determination of their physical origins; while electronic coherences dephase extremely rapidly, ground- and excited-state vibrational coherences dominate.

Here we perform a comprehensive study of ultrafast molecular and vibrational dynamics of water confined in small reversed micelles (RMs). The molecular picture is elucidated with two-dimensional infrared (2D IR) spectroscopy of water OH stretch vibrations and molecular dynamics simulations, bridged by theoretical calculations of linear and 2D IR vibrational spectra. To investigate the effects of intermolecular coupling, experiments and modeling are performed for isotopically diluted (HDO in D2O) and undiluted (H2O) water. We put a separation of water inside RMs into two subensembles (water-bound and surfactant-bound molecules), observed by many before, on a solid theoretical basis. Water molecules fully attached to the lipid interface ("shell" water) are decoupled from one another and from the central water nanopool ("core" water). The environmental fluctuations are largely "frozen" for the shell water, while the core waters demonstrate much faster dynamics but still not as fast as in the bulk case. A substantial nanoconfinement effect on the dynamics of the core water is observed after disentanglement of the shell water contribution, which is fully confirmed by the simulations of 2D IR spectra. Current results provide new insights into interaction between biological objects like membranes or proteins with the surrounding aqueous bath, and highlight peculiarities in vibrational energy redistribution near the lipid surface.

Synthetic supports and coper(II) complexes anchored on themby an incipient wetness impregnation with subsequent drying at 100 °C have been characterized by IR and UV-vis diffuse reflectance spectroscopy. As can be seen, the synthetic zeolites demonstrate IR bands corresponding to both water molecule vibrations (stretching and deformation) and stretching vibrations of the crystal framework. The 6 main absorption bands in the IR spectrum of SiO2are characteristic of stretching and deformation vibrations of OH groups, water molecules, and the bonds in Si–O–Si, Si–O, and Si–OН fragments. Absorption bands in the IR spectrum of Al2O3correspond to stretching vibrations of OH groups bound to aluminum being in its tetrahedral (AlIV) and octahedral (AlVI) configurations. As appears from the UV-vis diffuse re-flectance spectra, on all supports under study, i.e. synthetic zeolites (NaX, NaA, KA), alumo-gel, and silica gel (KSMG grade), copper(II) is situated in the mixed-ligand (H2O, Cl-) octa-hedral surroundings. A wavelength corresponding to d-d transition in the Cu(II) ion anchored to the supports under study decreases in the order CuCl2/SiO2(KSMG) (820 nm) >CuCl2/NaA (733 nm) >CuCl2/Al2O3 (720 nm) ≈CuCl2/NaХ (716 nm) >CuCl2/KA (690 nm). Thus, in addi-tion to the geometry of the surface copper(II) complexes, it has been found that the role of the support is in the short-wave shifting of the band corresponding to d-d transition in the Cu(II) ion showing a distortion in the octahedral symmetry of Cu(II) environment., Методами ІЧ-спектроскопії та спектроскопії дифузного відбиття охарактеризовані синтетичні носії та встановлено геометрію комплексів купруму(ІІ), що закріплені на них методом імпрегнування по вологоємкості з наступною сушкою при 110 °С. На синтетичних носіях – цеолітах NaX, NaA, KA, а також алюмогелі та силікагелі (КСМГ) купрум(ІІ) знаходиться в змішано-лігандному (H2O, Cl-) октаедричному оточенні. Носій викликає короткохвильовий зсув смуги d-d–переходу в йоні Cu(II) у такій послідовності CuCl2/SiO2(КСМГ) (820 нм) >CuCl2/NaA (733 нм) >CuCl2/Al2O3 (720 нм) ≈CuCl2/NaХ (716 нм) >CuCl2/КА (690 нм).

International audience; The large pore vanadium(III) trimesate MIL-100(V), i.e. V3O(H2O)(2)X[C9H3O6](2)center dot yH(2)O with x = (C9H5O6)(z)(-), y approximate to 3 and z approximate to 0.3, has been synthesized under hydrothermal conditions (MIL stands for Materials from Institute Lavoisier). Its structure, which crystallizes in the space group Fd-3m (No. 227) with a = 73.0286(2) angstrom, V= 389474.4(2) angstrom(3), exhibits a zeotype architecture with mesoporous cages of approx. 25 and 29 angstrom diameter, accessible through microporous windows of 5.5 and 8.9 angstrom diameter. Synchrotron X-ray powder diffraction analysis confirms its isostructural character with previously reported MIL-100(Cr, Fe, Al) solids. Its thermal stability under O-2 and N-2, up to 523 K (250 degrees C), is comparable to that of MIL-100(Fe). Preliminary gas adsorption experiments and in situ IR-spectroscopy after NO exposure reveal that MIL-100(V) combines high sorption capacities and co-ordinatively unsaturated vanadium sites in different oxidation states (+III and +IV). With these properties this material could be a promising candidate for specific sorption or redox catalytic applications. (C) 2011 Elsevier Inc. All rights reserved.

During this study, Fourier transform infrared spectroscopy (FT-IR), near infrared spectroscopy (NIR) and Raman spectroscopy were applied to 55 samples of counterfeit and imitations of Viagra and 39 samples of counterfeit and imitations of Cialis. The aim of the study was to investigate which of these techniques and associations of them were the best for discriminating genuine from counterfeit and imitation samples. Only the regions between 1800-400 cm(-1) and 7000-4000 cm(-1) were used for FT-IR and NIR spectroscopy respectively. Partial least square analysis has been used to allow the detection of counterfeit and imitation tablets. It is shown that for the Viagra samples, the best results were provided by a combination of FT-IR and NIR spectroscopy. On the other hand, the best results for the Cialis samples were provided by the combination of NIR and Raman spectroscopy (1400-1190 cm(-1)). These techniques not only permitted a clear discrimination between genuine and counterfeit or imitation samples but also the distinction of clusters among illegal samples. This might be interesting for forensic investigations by authorities.

Background ― Changes in the molecular composition of mixed human saliva using endogenous and exogenous methods of caries prevention were studied and the duration of these changes in relation to the initial state of the oral fluid was determined. Material and Methods ― In total, 200 European healthy, addiction-free, university-educated males and females, aged 22–30 were recruited for the study. Participants collected their mixed saliva samples after the use of a multi-mineral toothpaste (exogenous prevention) and after three days of taking a calcium glycerophosphate tablet (endogenous prevention). In the first stage of the study, samples of mixed saliva were analysed by infrared (IR) lab spectrometer and equipment of infrared microspectroscopy beamline at the Australian Synchrotron (Victoria, Australia) was used in the second stage of study. Results ― Based on the experimental data obtained by IR-spectroscopy technique, the mineral/organic and carbon/phosphate ratios were calculated. The changes in the organic mineral balance of the oral cavity induced by these two preventive methods were analysed. The statistical significance of the results for the confidence level of p is indicated. The data shows that changes in the molecular composition of mixed saliva when using an exogenous method of caries prevention only provides a short-term effect, continuing for the first 30 minutes after the preceding prevention. Moreover, calcium glycerophosphate tablets can change the organic-mineral balance in mixed saliva, increasing the content of mineral groups and complexes. The content of endogenous, biologically accessible phosphate groups and complexes in the mixed saliva exceeds by approximately 12% that of the mixed saliva before the use of the prevention agents. Conclusion ― Use of calcium glycerophosphate tablets in combination with brushing (a combination of endogenous and exogenous prevention methods) leads to the long-term presence of high concentrations of ions, mineral complexes and groups (phosphates) in the oral fluid.

The optical adhesive NOA81 (Norland Products Inc.) is a promising UV-curable material for low-cost microfluidic applications. We demonstrated that its surface energy can be adjusted by different surface treatments or by mixing an additive in the uncured bulk polymer, which is a serious asset to the development of microfluidic systems. The surfaces were characterized by dynamic contact angle measurements and the chemical resistance of NOA81 microchannels was tested by flowing organic solvents therein. The control over the surface energy and the chemical resistance of the polymer was demonstrated by successful oil-in-water and water-in-oil droplet generation. (C) 2010 Published by Elsevier Ltd.

Novel mono-and binuclear metal complexes of Ni(II) based on 1-aryl-3-aryl(alkyl)-5-(benzothiazole-2-yl)formazanes were synthesized and their structures were studied by the electronic and IR spectroscopy, mass spectrometry and megnetochemical methods. © 2008 MAIK Nauka. This work was supported by the Russian Foundation for Basic Research (project nos. 06-03-08040ofi and 07-03-12050ofi).

The annealing effect in the temperature range from 350 to 450 °С on the behavior of interstitial oxygen Оi dissolved in germanium and on optical properties of single crystals has been investigated by Fourier transformed infrared spectrometry. It was found that oxygen band maximum of 843 cm–1 shifted toward the 856 cm−1 with oxygen concentration increasing after annealing at the oxygen partial pressure ranged from 1 to 103 Pа. The annealing at lower values led to the decrease of 843 cm–1 band intensity due to the formation of thermal donors (TD) on the basis of dissolved oxygen atoms Оi. It was established that TD formation and the decrease of unbound oxygen concentration affected optical properties of the crystals.

The MERTIS (Mercury Thermal Imaging Spectrometer) instrument on the ESA mission BepiColombo will study the surface of Mercury in the wavelength range from 7 to 14 μm. The analysis of the MERTIS data will be posing a number of significant challenges. To facilitate the development of analytic tools, support planned ground based observations and facilitate a cross calibration with other instruments on BepiColombo and MESSENGER, a list of Mercury analogue materials was compiled. This set of analogue materials is based on our current knowledge of the surface composition of Mercury and includes plagioclase and potassium feldspars, low and high Ca pyroxenes, olivine, elemental sulfur, and as an extraterrestrial analogue a lunar highland soil sample. The samples are prepared in four different grain size separates ranging from 0 to 250 μm to cover the expected grain size distribution on the surface of Mercury.

В создании оригинального препарата основную роль играет подбор, синтез и установление биологических свойств нового соединения. C целью поиска новых биологически активных соединений были синтезированы 3-(алкилтио)-4-R-5-(тиофен-2-илметил)-4H-1,2,4-триазолы, где R – метил, этил, фенил, реакцией алкилирования 4-R-5-(тиофен-2-илметил)-4H-1,2,4-триазол-3-тиолов галогеналканами (1-бромбутаном, 1-бромпентаном, 1-бромгексаном, 1-бромгептаном, 1-бромоктаном, 1-бромнонаном, 1-бромдеканом) в среде н-бутанола и изучены их физико-химические свойства современными физико-химическими методами анализа: элементного анализа, ИК-спектроскопии, а их индивидуальность – методом ВЭЖХ-МС. Это свидетельствует о возможности дальнейшего изучения биологического действия синтезированных соединений., Aim. Selection, synthesis and biological properties of new compound play major role in creating original medicines.Methods and results. Therefore, to find new bioactive compounds 3-(alkylthio)-4-R-5-(thiophene-2-ylmethyl)-4H-1,2,4-triazoles, where R - methyl, ethyl, phenyl, have been synthesized, by alkylation reaction of 4-R-5-(thiophene-2-ylmethyl)-4H-1,2,4-triazole-3-thiols with 1-bromobutane, or 1-bromopentane, or 1-bromohexane, 1-bromoheptane, 1-bromooctane, 1-bromononane, 1-bromodekane in the n-butanol medium and their physical-chemical properties have been studied using modern physical-chemical methods of analysis, elemental analysis, IR spectroscopy, and their individuality using HPLC-MS.Conclusion. This suggests the possibility of further studying the biological effect of the synthesized compounds., У створенні оригінального препарату основну роль відіграє підбір, синтез і встановлення біологічних властивостей нової сполуки. З метою пошуку нових біологічно активних сполук було синтезовано 3-(алкілтіо)-4-R-5-(тіофен-2-ілметил)-4H-1,2,4-тріазоли, де R – метил, етил, феніл, реакцією алкілування 4-R-5-(тіофен-2-ілметил)-4H-1,2,4-тріазол-3-тіолів галогеналканами (1-бромбутаном, 1-бромпентаном, 1-бромгексаном, 1-бромгептаном, 1-бромоктаном, 1-бромнонаном, 1-бромдеканом) у середовищі н-бутанолу та вивчено їхні фізико-хімічні властивості сучасними фізико-хімічними методами аналізу: елементного аналізу, ІЧ-спектроскопії, а їх індивідуальність – методом ВЕРХ-МС. Це свідчить про можливість надалі вивчати біологічну дію синтезованих сполук.

Brown staining on both pristine and painted sandstone surfaces is a regular problem reported from new building construction and restoration actions. During the recent restoration of the Groser Wendelstein, an impressive airy stone staircase in the castle Hartenfels in Torgau, Germany, extensive brown staining appeared in distinctive places. Due to the fact that such an incidence occurred while desalination with poultice compresses the usually extreme rare chance of sampling was possible and executed. Several chemical tests combined with Nuclear Magnetic Resonance (NMR) and Infrared (IR) spectroscopy proved humic substances as causation of the intensive staining; therefore, recommendations for restoration are suggested.

Biocomposites based on carbonate-substituted hydroxyapatite synthesized from the biological source of calcium (Goloshchapov et al., 2013) and organic primer on the basis of amino acids found in the enamel tubules of teeth, namely, arginine, histidine, lysine and hyaluronic acid were obtained and studied in this work. Incorporation of organic primer into biocomposite formulation allowed us to obtain the emission characteristics (luminescence) that were identical to those inherent to the native tissues of the human tooth (enamel and dentine). Keywords: Biocomposites, IR-spectroscopy, Optical and emission properties, Hydroxyapatite, Human tooth tissues

Protein aggregation is often associated with conformational and structural changes of secondary structure elements that may lead to exposure of some specific residues. Data obtained in our experimental work indicate that trehalose (1.0M) effectively prevent thermal inactivation and aggregation of lysozyme. In fact, following heat treatment, lysozyme generates insoluble aggregates which are almost completely absent in the samples incubated in the presence of the disaccharide. The experimental approach consists in studying FTIR spectra of intrinsic chromophores and VT-NMR measurements on lysozyme water mixtures in the presence of trehalose. FTIR measurements suggest that in the presence of 1.0 M of trehalose there is a clear decrease in the loss of α-helix structure and in the formation of intermolecularly aggregated structures. Electrospray ionization mass spectrometry (ESI-MS) was employed to characterize protein structural transition, highlighting as trehalose remarkably influenced solvent accessibility to the amide peptide backbone upon heat treatment, consequentially decreasing local protein environment changes. Complementary informations are also obtained by UV-vis spectroscopy measurements, Congo Red binding and activity determinations.

Two-dimensional infrared spectroscopy is capable of following the transfer of vibrational energy between modes in real time. We develop a method to include vibrational relaxation in simulations of two-dimensional infrared spectra at finite temperature. The method takes into account the correlated fluctuations that occur in the frequencies of the vibrational states and in the coupling between them as a result of interaction with the environment. The fluctuations influence the two-dimensional infrared line shape and cause vibrational relaxation during the waiting time, which is included using second-order perturbation theory. The method is demonstrated by applying it to the amide-I and amide-II modes in N-methylacetamide in heavy water. Stochastic information on the fluctuations is obtained from a molecular dynamics trajectory, which is converted to time dependent frequencies and couplings with a map from a density functional calculation. Solvent dynamics with the same frequency as the energy gap between the two amide modes lead to efficient relaxation between amide-I and amide-II on a 560 fs time scale. We show that the cross peak intensity in the two-dimensional infrared spectrum provides a good measure for the vibrational relaxation. (c) 2007 American Institute of Physics.

Infrared pump-probe experiments are performed on isolated H2O molecules diluted in acetonitrile in the spectral region of the OH stretching vibration. The large separation between water molecules excludes intermolecular interactions, while acetonitrile as a solvent provides substantial hydrogen bonding. Intramolecular coupling between symmetric and asymmetric modes results in the anisotropy decay to the frequency-dependent values of similar to 0-0.2 with a 0.2 ps time constant. The experimental data are consistent with a theoretical model that includes intramolecular coupling, anharmonicity, and environmental fluctuations. Our results demonstrate that intramolecular processes are essential for the H2O stretching mode relaxation and therefore can compete with the intermolecular energy transfer in bulk water. (c) 2007 American Institute of Physics.