Journal articles: 'Molecular spectroscopie'

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Leprince, Marine, Lucie Sancey, Jean-Luc Coll, Vincent Motto-Ros, and Benoît Busser. "L’imagerie élémentaire par spectroscopie LIBS." médecine/sciences 35, no. 8-9 (August 2019): 682–88. http://dx.doi.org/10.1051/medsci/2019132.

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L’imagerie multi-élémentaire des tissus biologiques grâce à la spectroscopie LIBS (laser-induced breakdown spectroscopy) permet la visualisation directe de la distribution des éléments endogènes ou exogènes. Cette technologie est notamment utilisée pour mettre en image la cinétique des nanoparticules métalliques dans les organes d’élimination, mais également pour analyser la distribution physiologique des éléments biologiques in situ, et pour révéler la topographie des éléments chimiques, comme les métaux, dans des tissus humains qui ont été exposés à des agents extérieurs potentiellement toxiques. Fondée sur notre expérience et les travaux les plus récents dans le domaine de l’imagerie du contenu élémentaire des tissus animaux et humains, cette revue décrit les principes et les caractéristiques de l’instrumentation LIBS, présente certains aspects techniques pour mettre en place des expériences avec cet outil, montre les avantages et les limites de cette technologie, et s’intéresse aux différentes possibilités qu’offre l’imagerie LIBS pour des applications précliniques et médicales.

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Herzog-Cance, Marie-Hélène, Antoine Potier, and Jacqueline Potier. "Étude, par spectroscopie de vibration, de l'autoprotolyse de l'acide nitrique absolu. Nouvelle interprétation." Canadian Journal of Chemistry 63, no. 7 (July 1, 1985): 1492–501. http://dx.doi.org/10.1139/v85-256.

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The ir and Raman spectra of solid and liquid anhydrous HNO3 have been investigated for the purpose of solving the self-dissociation problem. Identified species are: the oligomer (HNO3), (chains), NO2+ and (NO3•3HNO3)− ions, two monohydrate forms: the ionic pair H2OH+… ONO2− and the molecular association H2O … HONO2, and, finally, some free H3O+ ions.

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Chardon, J. C., and C. Genty. "Transitions induites par deux impulsions — Spectroscopie par transformée de Fourier." Journal de Physique II 3, no. 2 (February 1993): 209–15. http://dx.doi.org/10.1051/jp2:1993123.

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McGuire, Hugo, and Rikard Blunck. "La spectroscopie de fluorescence pour détecter les changements de conformation en canaux unitaires." médecine/sciences 25, no. 11 (November 2009): 951–54. http://dx.doi.org/10.1051/medsci/20092511951.

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Gagné, Jean-Marie, and François Babin. "Effet galvanique et spectroscopie d'ionisation multiphotonique à large bande : application à l'uranium." Journal de Physique II 2, no. 4 (April 1992): 827–37. http://dx.doi.org/10.1051/jp2:1992169.

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Le Coz, G., M. Ben Arfa, G. Sinou, A. Le Nadan, and F. Tuffin. "Etude de l'interaction He* (23S-21S)+H2O. Spectroscopie électronique des électrons éjectés." Journal de Physique II 5, no. 8 (August 1995): 1115–28. http://dx.doi.org/10.1051/jp2:1995172.

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Wilkosz, Natalia, Michał Czaja, Sara Seweryn, Katarzyna Skirlińska-Nosek, Marek Szymonski, Ewelina Lipiec, and Kamila Sofińska. "Molecular Spectroscopic Markers of Abnormal Protein Aggregation." Molecules 25, no. 11 (May 27, 2020): 2498. http://dx.doi.org/10.3390/molecules25112498.

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Abnormal protein aggregation has been intensively studied for over 40 years and broadly discussed in the literature due to its significant role in neurodegenerative diseases etiology. Structural reorganization and conformational changes of the secondary structure upon the aggregation determine aggregation pathways and cytotoxicity of the aggregates, and therefore, numerous analytical techniques are employed for a deep investigation into the secondary structure of abnormal protein aggregates. Molecular spectroscopies, including Raman and infrared ones, are routinely applied in such studies. Recently, the nanoscale spatial resolution of tip-enhanced Raman and infrared nanospectroscopies, as well as the high sensitivity of the surface-enhanced Raman spectroscopy, have brought new insights into our knowledge of abnormal protein aggregation. In this review, we order and summarize all nano- and micro-spectroscopic marker bands related to abnormal aggregation. Each part presents the physical principles of each particular spectroscopic technique listed above and a concise description of all spectral markers detected with these techniques in the spectra of neurodegenerative proteins and their model systems. Finally, a section concerning the application of multivariate data analysis for extraction of the spectral marker bands is included.

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Ha, Tran, Arnaud Cuisset, Sébastien Payan, Martin Schwell, Yao Té, Linda Tomasini, and Yannick Giraud Héraud. "The first Vietnam School of Earth Observation: Atmospheric Remote Sensing and Molecular Spectroscopy." VIETNAM JOURNAL OF EARTH SCIENCES 41, no. 2 (March 15, 2019): 138–55. http://dx.doi.org/10.15625/0866-7187/41/2/13724.

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In this review paper, we give an introduction to molecular spectroscopy and its relation to atmospheric remote sensing and examples of recent developments in spectroscopic experimental techniques and modelling. Atmospheric retrieval techniques, based on radiative transfer theories and molecular spectroscopy as well as some atmospheric remote sensing missions using spectroscopic techniques are presented.

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Silveira, Célia M., Lidia Zuccarello, Catarina Barbosa, Giorgio Caserta, Ingo Zebger, Peter Hildebrandt, and Smilja Todorovic. "Molecular Details on Multiple Cofactor Containing Redox Metalloproteins Revealed by Infrared and Resonance Raman Spectroscopies." Molecules 26, no. 16 (August 11, 2021): 4852. http://dx.doi.org/10.3390/molecules26164852.

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Vibrational spectroscopy and in particular, resonance Raman (RR) spectroscopy, can provide molecular details on metalloproteins containing multiple cofactors, which are often challenging for other spectroscopies. Due to distinct spectroscopic fingerprints, RR spectroscopy has a unique capacity to monitor simultaneously and independently different metal cofactors that can have particular roles in metalloproteins. These include e.g., (i) different types of hemes, for instance hemes c, a and a3 in caa3-type oxygen reductases, (ii) distinct spin populations, such as electron transfer (ET) low-spin (LS) and catalytic high-spin (HS) hemes in nitrite reductases, (iii) different types of Fe-S clusters, such as 3Fe-4S and 4Fe-4S centers in di-cluster ferredoxins, and (iv) bi-metallic center and ET Fe-S clusters in hydrogenases. IR spectroscopy can provide unmatched molecular details on specific enzymes like hydrogenases that possess catalytic centers coordinated by CO and CN− ligands, which exhibit spectrally well separated IR bands. This article reviews the work on metalloproteins for which vibrational spectroscopy has ensured advances in understanding structural and mechanistic properties, including multiple heme-containing proteins, such as nitrite reductases that house a notable total of 28 hemes in a functional unit, respiratory chain complexes, and hydrogenases that carry out the most fundamental functions in cells.

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Hochstaffl, Philipp, Franz Schreier, Manfred Birk, Georg Wagner, Dietrich G. Feist, Justus Notholt, Ralf Sussmann, and Yao Té. "Impact of Molecular Spectroscopy on Carbon Monoxide Abundances from TROPOMI." Remote Sensing 12, no. 21 (October 23, 2020): 3486. http://dx.doi.org/10.3390/rs12213486.

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The impact of SEOM–IAS (Scientific Exploitation of Operational Missions–Improved Atmospheric Spectroscopy) spectroscopic information on CO columns from TROPOMI (Tropospheric Monitoring Instrument) shortwave infrared (SWIR) observations was examined. HITRAN 2016 (High Resolution Transmission) and GEISA 2015 (Gestion et Etude des Informations Spectroscopiques Atmosphériques 2015) were used as a reference upon which the spectral fitting residuals, retrieval errors and inferred quantities were assessed. It was found that SEOM–IAS significantly improves the quality of the CO retrieval by reducing the residuals to TROPOMI observations. The magnitude of the impact is dependent on the climatological region and spectroscopic reference used. The difference in the CO columns was found to be rather small, although discrepancies reveal, for selected scenes, in particular, for observations with elevated molecular concentrations. A brief comparison to Total Column Carbon Observing Network (TCCON) and Network for the Detection of Atmospheric Composition Change (NDACC) also demonstrated that both spectroscopies cause similar columns; however, the smaller retrieval errors in the SEOM with Speed-Dependent Rautian and line-Mixing (SDRM) inferred CO turned out to be beneficial in the comparison of post-processed mole fractions with ground-based references.

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Bernath, Peter F. "Molecular opacities for exoplanets." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 372, no. 2014 (April 28, 2014): 20130087. http://dx.doi.org/10.1098/rsta.2013.0087.

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Spectroscopic observations of exoplanets are now possible by transit methods and direct emission. Spectroscopic requirements for exoplanets are reviewed based on existing measurements and model predictions for hot Jupiters and super-Earths. Molecular opacities needed to simulate astronomical observations can be obtained from laboratory measurements, ab initio calculations or a combination of the two approaches. This discussion article focuses mainly on laboratory measurements of hot molecules as needed for exoplanet spectroscopy.

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Nwaboh, Javis Anyangwe, Thibault Desbois, Daniele Romanini, Detlef Schiel, and Olav Werhahn. "Molecular Laser Spectroscopy as a Tool for Gas Analysis Applications." International Journal of Spectroscopy 2011 (June 20, 2011): 1–12. http://dx.doi.org/10.1155/2011/568913.

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We have used the traceable infrared laser spectrometric amount fraction measurement (TILSAM) method to perform absolute concentration measurements of molecular species using three laser spectroscopic techniques. We report results performed by tunable diode laser absorption spectroscopy (TDLAS), quantum cascade laser absorption spectroscopy (QCLAS), and cavity ring down spectroscopy (CRDS), all based on the TILSAM methodology. The measured results of the different spectroscopic techniques are in agreement with respective gravimetric values, showing that the TILSAM method is feasible with all different techniques. We emphasize the data quality objectives given by traceability issues and uncertainty analyses.

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Sokaras, Dimosthenis, Tsu-Chien Weng, Dennis Nordlund, and Uwe Bergmann. "High Energy Resolution X-ray Spectroscopy at SSRL and LCLS: Instruments and Applications." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C223. http://dx.doi.org/10.1107/s2053273314097769.

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High-resolution hard x-ray spectroscopies (XES, HERFD, RIXS, XRS) are now well-established characterization tools for providing insights of material's electronic and geometric structure. The high brilliance synchrotron radiation beamlines have made feasible the routine study of the electronic structure and ligand environment of metal coordination compounds and active centers in metalloproteins, electrochemical process under in-situ conditions, as well as studies on catalytic systems under ambient conditions. Moreover, the recent availability of Linac Coherent Light Source (LCLS), provides some unique opportunities for the study of ultrafast electronic structure dynamics in various phenomena such as electron transfer processes, transient molecular states, molecular dissociation, etc. At SLAC National Accelerator Laboratory we have developed recently a set of high-resolution x-ray spectroscopic capabilities based on various multicrystal spectrometers. At SSRL we have built three multicrystal Johann spectrometers enabling XES/RIXS/HERDF techniques as well as X-ray Raman Spectroscopy. For LCLS, we have developed an energy dispersive multicrystal von Hamos spectrometer that records simultaneously the overall emission spectrum, enabling shot-by-shot time-resolved studies. Representative examples of application will be shown and discussed from the ongoing spectroscopy programs of SSRL and LCLS.

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Grant, Lauren N., Balazs Pinter, Takashi Kurogi, Maria E. Carroll, Gang Wu, Brian C. Manor, Patrick J. Carroll, and Daniel J. Mindiola. "Molecular titanium nitrides: nucleophiles unleashed." Chemical Science 8, no. 2 (2017): 1209–24. http://dx.doi.org/10.1039/c6sc03422e.

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Reactivity studies of a rare example of a molecular titanium nitride are presented. A combination of theory and NMR spectroscopy provide a description of the bonding in the these nitrides, the role of the counter cation, K⁺, as well as the origin of their highly downfield ¹⁵N NMR spectroscopic shifts.

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Bonhommeau, Sébastien. "Special Issue on “Raman Spectroscopy for Chemical and Structural Characterization in Biology”." International Journal of Molecular Sciences 23, no. 19 (October 4, 2022): 11795. http://dx.doi.org/10.3390/ijms231911795.

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Borba, A., J. P. Vareda, L. Durães, A. Portugal, and P. N. Simões. "Spectroscopic characterization of silica aerogels prepared using several precursors – effect on the formation of molecular clusters." New Journal of Chemistry 41, no. 14 (2017): 6742–59. http://dx.doi.org/10.1039/c7nj01082f.

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Lima, M., Victor Volkov, P. Foggi, Riccardo Chelli, and Roberto Righini. "1P216 Two-dimensional Infrared Spectroscopy and Molecular Dynamics of Liquid Formamide." Seibutsu Butsuri 45, supplement (2005): S85. http://dx.doi.org/10.2142/biophys.45.s85_4.

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Marques, M. P. M., and L. A. E. Batista de Carvalho. "Vibrational spectroscopy studies on linear polyamines." Biochemical Society Transactions 35, no. 2 (March 20, 2007): 374–80. http://dx.doi.org/10.1042/bst0350374.

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Vibrational spectroscopy [both Raman and INS (inelastic neutron scattering)], coupled to quantum mechanical calculations, was used in order to perform a thorough structural analysis of linear polyamines and polynuclear polyamine metal chelates [e.g. with Pt(II) and Pd(II)] with potential anticancer activity. The complementarity of the Raman and INS spectroscopies was exploited in order to gain a better knowledge of the conformational behaviour of these systems. Moreover, the conjugation of the experimental spectroscopic data to the theoretical results allows us to obtain valuable information on the structural preferences of this kind of system, which may lead to the establishment of SARs (structure–activity relationships) ruling their biological activity. Some of the most significant results obtained by the ‘Molecular Physical-Chemistry’ Research Group of the University of Coimbra (Portugal) are reviewed here.

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Lanez, Elhafnaoui, Lazhar Bechki, and Touhami Lanez. "Computational Molecular Docking, Voltammetric and Spectroscopic DNA Interaction Studies of 9N-(Ferrocenylmethyl)adenine." Chemistry & Chemical Technology 13, no. 1 (March 5, 2019): 11–17. http://dx.doi.org/10.23939/chcht13.01.011.

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ROS, D., G. JAMELOT, A. CARILLON, P. JAEGLÉ, A. KLISNICK, P. ZEITOUN, B. RUS, et al. "State of the development of X-ray lasers and applications at LSAI." Laser and Particle Beams 20, no. 1 (January 2002): 23–30. http://dx.doi.org/10.1017/s0263034602201032.

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Obtaining an X-ray laser emission from plasmas, created and driven by an intense IR laser, has been pursued at the Laboratoire de Spectroscopie Atomique et Ionique (LSAI) for several years. At present, we operate various types of X-ray lasers driven by IR laser pulses of different durations (600 ps, 100 ps, and 600 ps/1 ps). A review of different techniques used at the LSAI to produce a strongly amplified emission using the collisional excitation pumping is presented. In the second part of this paper, to illustrate the potential of the X-ray lasers for applications, we present the main results obtained with an X-ray laser emitting at 21.2 nm in a study of surface defects of a niobium cathode, induced by strong electrical fields. We also describe a novel imaging interferometry device using an X-ray laser as a source and designed as a tool for high-resolution diagnostic of dense plasmas.

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Zhao, Y. L., K. Deng, and J. C. Shi. "fs laser-induced filament study of aliphatic nitroalkanes: correlation between molecular structure and spectroscopic evolution of the filament." Analyst 147, no. 5 (2022): 889–96. http://dx.doi.org/10.1039/d1an02002a.

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Rohman, Abdul, and Anjar Windarsih. "The Application of Molecular Spectroscopy in Combination with Chemometrics for Halal Authentication Analysis: A Review." International Journal of Molecular Sciences 21, no. 14 (July 21, 2020): 5155. http://dx.doi.org/10.3390/ijms21145155.

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Halal is an Arabic term used to describe any components allowed to be used in any products by Muslim communities. Halal food and halal pharmaceuticals are any food and pharmaceuticals which are safe and allowed to be consumed according to Islamic law (Shariah). Currently, in line with halal awareness, some Muslim countries such as Indonesia, Malaysia, and Middle East regions have developed some standards and regulations on halal products and halal certification. Among non-halal components, the presence of pig derivatives (lard, pork, and porcine gelatin) along with other non-halal meats (rat meat, wild boar meat, and dog meat) is typically found in food and pharmaceutical products. This review updates the recent application of molecular spectroscopy, including ultraviolet-visible, infrared, Raman, and nuclear magnetic resonance (NMR) spectroscopies, in combination with chemometrics of multivariate analysis, for analysis of non-halal components in food and pharmaceutical products. The combination of molecular spectroscopic-based techniques and chemometrics offers fast and reliable methods for screening the presence of non-halal components of pig derivatives and non-halal meats in food and pharmaceutical products.

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Zaukuu, John-Lewis Zinia, Eszter Benes, György Bázár, Zoltán Kovács, and Marietta Fodor. "Agricultural Potentials of Molecular Spectroscopy and Advances for Food Authentication: An Overview." Processes 10, no. 2 (January 24, 2022): 214. http://dx.doi.org/10.3390/pr10020214.

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Meat, fish, coffee, tea, mushroom, and spices are foods that have been acknowledged for their nutritional benefits but are also reportedly targets of fraud and tampering due to their economic value. Conventional methods often take precedence for monitoring these foods, but rapid advanced instruments employing molecular spectroscopic techniques are gradually claiming dominance due to their numerous advantages such as low cost, little to no sample preparation, and, above all, their ability to fingerprint and detect a deviation from quality. This review aims to provide a detailed overview of common molecular spectroscopic techniques and their use for agricultural and food quality management. Using multiple databases including ScienceDirect, Scopus, Web of Science, and Google Scholar, 171 research publications including research articles, review papers, and book chapters were thoroughly reviewed and discussed to highlight new trends, accomplishments, challenges, and benefits of using molecular spectroscopic methods for studying food matrices. It was observed that Near infrared spectroscopy (NIRS), Infrared spectroscopy (IR), Hyperspectral imaging (his), and Nuclear magnetic resonance spectroscopy (NMR) stand out in particular for the identification of geographical origin, compositional analysis, authentication, and the detection of adulteration of meat, fish, coffee, tea, mushroom, and spices; however, the potential of UV/Vis, 1H-NMR, and Raman spectroscopy (RS) for similar purposes is not negligible. The methods rely heavily on preprocessing and chemometric methods, but their reliance on conventional reference data which can sometimes be unreliable, for quantitative analysis, is perhaps one of their dominant challenges. Nonetheless, the emergence of handheld versions of these techniques is an area that is continuously being explored for digitalized remote analysis.

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Otajonov, Sh, B. Eshchanov, and A. Isamatov. "Study of Molecular Dynamics of Condensed States of a Substance by Spectroscopy." Ukrainian Journal of Physics 59, no. 3 (March 2014): 254–56. http://dx.doi.org/10.15407/ujpe59.03.0254.

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KARABACAK ATAY, Çiğdem, and Mehmet ULUTÜRK. "Synthesis and Theoretical Calculations of Benzoic Acid-Based New Mono Azo Dye." Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi 17, no. 2 (November 25, 2022): 559–67. http://dx.doi.org/10.29233/sdufeffd.1181119.

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This study describes the synthesis, characterization and theoretical calculation of 3,5-dihydroxy-2-(naphthalen-2-yldiazenyl) benzoic acid. The synthesized compound was obtained through efficient synthetic route using 2-Naphthylamine and 3,5-dihydroxybenzoic acid as starting materials and characterized by various spectroscopic techniques such as Fouirer Transform Infrared Spectroscopy (FTIR), Proton Nuclear Magnetic Resonance Spectroscopy (1H-NMR), Carbon Nuclear Magnetic Resonance Spectroscopy (13C-NMR), Ultraviolet–visible spectroscopy (UV-Vis). All theoretical calculation was performed with Density Functional Theory (DFT). Optimized molecular structure, vibrational spectra, NMR chemical shift values, frontier molecular orbitals, bond lengths (Å), bond angles (°) and Molecular Electrostatic Potential (MEP) diagram of molecule were calculated using the 6-311G(d,p) basis set. It has been observed that the results obtained from the experimental and theoretical calculations support each other and were in harmony.

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Panchenko, Valentina N., Anton I. Kostyukov, Anton Yu Shabalin, Evgeniy A. Paukshtis, Tatiana S. Glazneva, and Sergei G. Kazarian. "New Insight into Titanium–Magnesium Ziegler–Natta Catalysts Using Photoluminescence Spectroscopy." Applied Spectroscopy 74, no. 10 (June 18, 2020): 1209–18. http://dx.doi.org/10.1177/0003702820927434.

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This paper presents the results of study of titanium–magnesium catalysts often used in polymerization processes, by photoluminescence spectroscopy (PL) in combination with diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS). The interaction of dibutyl phthalate (DBP) with MgCl2 was studied at DBPadded/Mg = 0–1 (mol/mol). The luminescence spectra with excitation at 278 nm and the excitation spectra for main emission bands were recorded. It was shown that DBP adsorbed on magnesium chloride, both in the form of donor–acceptor complexes (D+A–) and in the form of molecular complexes. At DBPadded/Mg <0.15, the formation of D+A– complexes occur predominantly; with an increase in DBPadded/Mg, the fraction of molecular complexes increases. Molecular complexes are destroyed during the treatment of the support by TiCl4. In this case, the structure of magnesium chloride is disordered and new coordination–unsaturated sites are formed. This work is a first attempt to apply PL spectroscopy in combination with DRIFTS spectroscopy to study titanium–magnesium Ziegler–Natta catalysts. The application of PL spectroscopy to such systems made it possible to detect interactions within and between donor molecules, which would be particularly challenging to achieve using other spectroscopic methods. Both spectroscopic methods provided crucial information about the existence of two types of complexes on the sample surface which is important for tuning the synthesis procedure of the titanium–magnesium catalysts for olefin polymerization.

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McKemmish, Laura K., David J. Kedziora, Graham R. White, Noel S. Hush, and Jeffrey R. Reimers. "Frequency-based Quantum Computers from a Chemist's Perspective." Australian Journal of Chemistry 65, no. 5 (2012): 512. http://dx.doi.org/10.1071/ch12053.

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Quantum computer elements are often designed and tested using molecular or nanoscopic components that form registers of qubits in which memory is stored and information processed. Often such registers are probed and manipulated using frequency-based techniques such as nuclear-magnetic resonance spectroscopy. A major challenge is to design molecules to act as these registers. We provide a basis for rational molecular design through consideration of the generic spectroscopic properties required for quantum computing, bypassing the need for intricate knowledge of the way these molecules are used spectroscopically. Designs in which two-qubit gate times scale similarly to those for one-qubit gates are presented. The specified spectroscopic requirements are largely independent of the type of spectroscopy used (e.g. magnetic resonance or vibrational) and are often independent of technical details of the application (e.g. broadband or high-resolution spectroscopy). This should allow the design of much larger quantum registers than have currently been demonstrated.

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Dybowski, Michal P., Piotr Holowinski, Rafal Typek, and Andrzej L. Dawidowicz. "Comprehensive analytical and structural characteristics of methyl 3,3-dimethyl-2-(1-(pent-4-en-1-yl)-1H-indazole-3-carboxamido)butanoate (MDMB-4en-PINACA)." Forensic Toxicology 39, no. 2 (April 1, 2021): 481–92. http://dx.doi.org/10.1007/s11419-021-00573-y.

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Abstract Purpose The purpose of the study was to evaluate a complete analytical and structural characterization of methyl 3,3-dimethyl-2-(1-(pent-4-en-1-yl)-1H-indazole-3-carboxamido)butanoate (MDMB-4en-PINACA), a novel synthetic cannabinoid being the analogue of 5F-ADB. Methods The compound was analyzed by gas chromatography–mass spectrometry (GC–MS), high-resolution liquid chromatography–mass spectrometry (LC–MS), X-ray diffraction and spectroscopic methods, such as nuclear magnetic resonance (NMR) and Fourier-transform infrared (FTIR) spectroscopies. To derive MDMB-4en-PINACA molecular geometry and to assign infrared absorption bands, quantum calculations with the employment of density functional theory were also used. Results We present a wide range of chromatographic and spectroscopic data supported with theoretical calculations allowing to identify MDMB-4en-PINACA. Conclusions To our knowledge, this is the first report presenting a comprehensive analytical and structural characterization of MDMB-4en-PINACA obtained by 1D and 2D NMR, GC–MS, LC–MS(/MS), attenuated total reflection-FTIR spectroscopy, powder X-ray diffraction and quantum chemical calculations. The presented results not only broaden the knowledge about this psychoactive substance but also are useful for forensic and clinical purposes.

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Rothbart, Nick, Heinz-Wilhelm Hübers, Klaus Schmalz, Johannes Borngräber, and Dietmar Kissinger. "Towards Breath Gas Analysis Based on Millimeter-Wave Molecular Spectroscopy." Frequenz 72, no. 3-4 (March 26, 2018): 87–92. http://dx.doi.org/10.1515/freq-2018-0015.

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Abstract Breath gas analysis is a promising non-invasive tool for medical diagnosis as there are thousands of Volatile Organic Compounds (VOCs) in human breath that can be used as health monitoring markers. Millimeter-wave/terahertz molecular spectroscopy is highly suitable for breath gas analysis due to unique fingerprint spectra of many VOCs in that frequency range. We present our recent work on sensor systems for gas spectroscopy based on integrated transmitters (TX) and receivers (RX) fabricated in IHP’s 0.13 μm SiGe BiCMOS technology. For a single-band system, spectroscopic measurements and beam profiles are presented. The frequency is tuned by direct voltage-frequency tuning and by a fractional-n PLL, respectively. The spectroscopic system includes a folded gas absorption cell with gas pre-concentration abilities demonstrating the detection of a 50 ppm mixture of ethanol in ambient air corresponding to a minimum detectable concentration of 260 ppb. Finally, the design of a 3-band system covering frequencies from 225 to 273 GHz is introduced.

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Ahern, Angela M., Paul R. Schwartz, and Lori A. Shaffer. "Characterization of Conversion-Coated Aluminum Using Fourier Transform Infrared and Raman Spectroscopies." Applied Spectroscopy 46, no. 9 (September 1992): 1412–19. http://dx.doi.org/10.1366/0003702924123764.

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Fourier transform infrared and Raman spectroscopies have been employed to define the molecular composition of chromium phosphate conversion coatings on aluminum. Attenuated total reflectance at 55° can be employed to probe the structure of conversion coatings present on aluminum at relatively high coating weights (≥23 mg Cr/m2). Both reflection-absorption infrared and surface-enhanced Raman spectroscopic techniques can discern the presence of conversion coatings at coverages as low as 9 mg Cr/m2. On the basis of the vibrational spectra from these techniques, we have determined that hydrated chromium phosphate is the major component in these conversion coatings on aluminum. Reflection-absorption infrared and surface-enhanced Raman spectroscopies also provide a means to determine the molecular structure of the nascent oxide layer on aluminum as a function of processing conditions. Specular reflection, attenuated total reflectance at 35°, diffuse reflectance, and Raman spectroscopic methods, in general, lack the surface sensitivity necessary to probe thin (≤23 mg/m2) inorganic films on aluminum.

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Bae, Sung Chul, Janet S. Wong, Minsu Kim, Shan Jiang, Liang Hong, and Steve Granick. "Using light to study boundary lubrication: spectroscopic study of confined fluids." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 366, no. 1869 (December 20, 2007): 1443–54. http://dx.doi.org/10.1098/rsta.2007.2167.

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Several instrumental developments to examine the spectroscopic response of molecularly thin fluids confined between mica sheets are described. They are predicated on using a redesigned surface forces apparatus where dielectric coatings, transparent to light at needed optical wavelengths, retain the ability to measure interferometric thickness at other optical wavelengths. Examples of recent measurements are presented using confocal laser Raman spectroscopy to evaluate how molecules orient as well as to perform chemical imaging. Other examples are presented using confocal fluorescence recovery after photobleaching to evaluate translational diffusion of confined polymer melts. The advantage of separating the mechanical average (force and friction) from direct information about structure and mobility at the molecular level is stressed.

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Fathy, Hoda M. "INHIBITION OF TUMOUR NECROSIS FACTOR (TNF) ACTIVITY BY A NEW ERGOSTANE STEROID FROM CLEOME DROSERIFOLIA." International Journal of Pharmacy and Pharmaceutical Sciences 10, no. 5 (May 1, 2018): 139. http://dx.doi.org/10.22159/ijpps.2018v10i5.24945.

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Objective: To isolate steroidal compound from Cleome droserifolia and explore its activity against tumour necrosis factor (TNF) using molecular docking studies.Methods: Extraction of the plant material was carried using two successive solvents and three compounds were isolated using column chromatography. The isolated compounds were identified using different spectroscopic data such as 1D, 2D nuclear magnetic resonance (NMR), ultraviolet-visible spectroscopy (UV-Visible), fourier transform infrared spectroscopy (FT-IR) and electrospray ionization mass spectroscopy (ESI-MS). Molecular docking was carried in order to investigate the activity of the ergostane derivative as tumour necrosis factor inhibitor.Results: Two steroidal compounds were isolated and identified as ergost-5,7,9,24 (28)-tetraen-3-one (1) and β-sitosterol glucoside (3) by means of spectroscopic measurement. 1-dodecanol (2) was also isolated. The ergostane derivative showed several binding sites with TNF-αConclusion: The new ergostane derivative isolated from the aerial parts of Cleome droserifolia is introduced to serve as a potential tumour necrosis factor inhibitor and may be used as a lead compound for the treatment of rheumatoid arthritis.

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Kowalczuk, Dorota, Agata Gładysz, Monika Pitucha, Daniel M. Kamiński, Agnieszka Barańska, and Bartłomiej Drop. "Spectroscopic Study of the Molecular Structure of the New Hybrid with a Potential Two-Way Antibacterial Effect." Molecules 26, no. 5 (March 7, 2021): 1442. http://dx.doi.org/10.3390/molecules26051442.

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Bacterial strains become resistant to almost all classes of antibiotics, which makes it necessary to look for new substitutes. The non-absorbable ciprofloxacin–biguanide bismuth complex, used locally, may be a good alternative to a conventional therapy. The purpose of this study was to study the structure of the proposed ciprofloxacin (CIP) -bismuth(III)—chlorhexidine (CHX) composite (CIP-Bi-CHX). The spectroscopic techniques such as UV-VIS (ultraviolet-visible) spectroscopy, FTIR (Fourier-transform infrared) spectroscopy and NMR (Nuclear Magnetic Resonance) spectroscopy were used for structure characterization of the hybrid compound. The performed analysis confirmed the presence of the two active components—CIP and CHX and revealed the possible coordination sites of the ligands with bismuth ion in the metallo-organic structure. Spectroscopic study showed that the complexation between Bi(III) and CIP occurs through the carboxylate and ketone groups of the quinolone ring, while CHX combines with the central ion via the biguanide moieties.

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Егорова, Н. И., И. О. Конюшенко, В. М. Немец, and С. А. Пеганов. "О возможностях многомерной эквидистантной абсорбционной спектроскопии в широком диапазоне частот в исследованиях фракций термической разгонки нефти." Журнал технической физики 128, no. 4 (2020): 564. http://dx.doi.org/10.21883/os.2020.04.49208.309-19.

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The features and possibilities of absorption molecular spectroscopy of complex mixtures of organic compounds by the instance of oil thermal distillation fractions are studied. The problem of studying the spectra of oil fractions as a single object of complex molecular composition was directly solved (i.e. without studing of molecular composition). Thereby multidimensional equidistant spectra were studied in a wide spectral range. Measurement conditions: frequency range from 500 to 1500 cm-1, spectral resolution 1 cm-1, frequency increment 0.5 cm-1, Objects under investigation - 33 fractions of thermal oil distillation. Results processing of spectroscopic measurements was carried out using methods of multifactor mathematical statistics. The efficiency of using absorption molecular spectroscopy in the far infrared region in the study and control of the optical characteristics (absorption spectra) of oil thermal distillation fractions is shown.

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Gotts, H. "Characterization of Process Induced Contamination and Residues on Semiconductor Components Via FTIR and Raman Microanalysis." Microscopy and Microanalysis 7, S2 (August 2001): 152–53. http://dx.doi.org/10.1017/s1431927600026830.

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FTIR and Raman microanalysis may be used as a powerful combination to determine the identity, and hence infer the source, of contaminant particles which diminish yields of semiconductor components and devices. The complimentarity of these techniques arises from the underlying spectroscopic selection rules.Vibrational spectroscopic techniques are commonly used to characterize the molecular structure of bulk organic materials. These bulk materials typically represent purified fractions of components which may be further investigated with various classical instrumental techniques such as Differential Scanning Calorimetry (DSC), Nuclear Magnetic Resonance (NMR) spectroscopy, UV-Vis spectroscopy. However, these classical technique may have limited value for the interrogation of small impure particles or materials of limited quantity(ng.).Elemental techniques such as Scanning Electron Microscopy coupled to Energy Dispersive Spectroscopy are enhanced by the specificity of FTIR Microprobe Spectroscopy and Raman Microprobe Spectroscopy which are now used in process laboratories to characterize and identify particulate and thin film residues with the intent of device yield enhancement.

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Kim, Hyung Hun. "Endoscopic Raman Spectroscopy for Molecular Fingerprinting of Gastric Cancer: Principle to Implementation." BioMed Research International 2015 (2015): 1–9. http://dx.doi.org/10.1155/2015/670121.

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Currently, positive endoscopic biopsy is the standard criterion for gastric cancer diagnosis but is invasive, often inconsistent, and delayed although early detection and early treatment is the most important policy. Raman spectroscopy is a spectroscopic technique based on inelastic scattering of monochromatic light. Raman spectrum represents molecular composition of the interrogated volume providing a direct molecular fingerprint. Several investigations revealed that Raman spectroscopy can differentiate normal, dysplastic, and adenocarcinoma gastric tissue with high sensitivity and specificity. Moreover, this technique can indentify malignant ulcer and showed the capability to analyze the carcinogenesis process. Automated on-line Raman spectral diagnostic system raised possibility to use Raman spectroscopy in clinical field. Raman spectroscopy can be applied in many fields such as guiding a target biopsy, optical biopsy in bleeding prone situation, and delineating the margin of the lesion. With wide field technology, Raman spectroscopy is expected to have specific role in our future clinical field.

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Zhang, Teng, Tingting Wang, Cesare Grazioli, Ambra Guarnaccio, Iulia Emilia Brumboiu, Fredrik O. L. Johansson, Klára Beranová, et al. "Evidence of hybridization states at the donor/acceptor interface: case of m-MTDATA/PPT." Journal of Physics: Condensed Matter 34, no. 21 (March 23, 2022): 214008. http://dx.doi.org/10.1088/1361-648x/ac5aff.

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Abstract We performed a spectroscopic study on the m-MTDATA (donor) and PPT (acceptor) molecular vertical heterostructure. The electronic properties of the donor/acceptor interface have been comprehensively characterized by synchrotron radiation-based photoelectron spectroscopy and near-edge x-ray absorption fine structure. The spectroscopic results reveal the existence of new hybridization states in the original molecular energy gap, likely attributed to the interaction between the donor and the acceptor molecules at the interface. Such hybridized states can have a significant impact on the charge transport in organic electronic devices based on donor–acceptor molecules and can explain the increased efficiency of device using such molecules.

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Sodo, Armida, Martina Verri, Andrea Palermo, Anda Mihaela Naciu, Marialuisa Sponziello, Cosimo Durante, Michael Di Gioacchino, et al. "Raman Spectroscopy Discloses Altered Molecular Profile in Thyroid Adenomas." Diagnostics 11, no. 1 (December 29, 2020): 43. http://dx.doi.org/10.3390/diagnostics11010043.

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Follicular patterned nodules are sometimes complex to be classified due to ambiguous nuclear features and/or questionable capsular or vascular invasion. In this setting, there is a poor inter-observer concordance even among expert pathologists. Raman spectroscopy was recently used to separate benign and malignant thyroid nodules based on their molecular fingerprint; anyway, some histologically proved follicular adenomas were clustered as having a characteristic profile of malignant lesions. In this study, we analyzed five follicular thyroid adenomas with a malignant spectroscopic profile compared to five follicular adenomas with a benign Raman spectrum in order to assess possible molecular differences between the two groups. Morphological, immunohistochemical, and molecular analyses evidenced expression of malignancy-associated proteins in four out of five malignant clustered adenomas. The remaining malignant clustered adenoma showed a TSHR mutation previously associated with autonomously functioning follicular carcinomas. In conclusion, thyroid follicular adenomas are a group of morphologically benign neoplasms that may have altered the mutational or expression profile; cases of adenomas with altered immunophenotype are recognized as showing a profile associated with malignancy by Raman spectroscopy. This correlation warrants a more extensive evaluation and suggests a potential predictive value of spectroscopic assessment in recognizing characteristics associated with tumor progression in follicular thyroid neoplasms.

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Kositzki, Ramona, Stefan Mebs, Nils Schuth, Nils Leidel, Lennart Schwartz, Michael Karnahl, Florian Wittkamp, et al. "Electronic and molecular structure relations in diiron compounds mimicking the [FeFe]-hydrogenase active site studied by X-ray spectroscopy and quantum chemistry." Dalton Transactions 46, no. 37 (2017): 12544–57. http://dx.doi.org/10.1039/c7dt02720f.

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Allamandola, L. J. "Grain Spectroscopy." Symposium - International Astronomical Union 150 (1992): 65–72. http://dx.doi.org/10.1017/s0074180900089725.

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Our fundamental knowledge of interstellar grain composition has grown substantially during the past two decades thanks to significant advances in two areas: astronomical infrared spectroscopy and laboratory astrophysics. The opening of the mid-infrared, the spectral range from 4000-400 cm−1 (2.5-25 μm), to spectroscopic study has been critical to this progress because spectroscopy in this region reveals more about a material's molecular composition and structure than any other physical property.

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Elger and Hess. "Application of Raman Spectroscopy to Working Gas Sensors: From in situ to operando Studies." Sensors 19, no. 23 (November 20, 2019): 5075. http://dx.doi.org/10.3390/s19235075.

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Understanding the mode of operation of gas sensors is of great scientific and economic interest. A knowledge-based approach requires the development and application of spectroscopic tools to monitor the relevant surface and bulk processes under working conditions (operando approach). In this review we trace the development of vibrational Raman spectroscopy applied to metal-oxide gas sensors, starting from initial applications to very recent operando spectroscopic approaches. We highlight the potential of Raman spectroscopy for molecular-level characterization of metal-oxide gas sensors to reveal important mechanistic information, as well as its versatility regarding the design of in situ/operando cells and the combination with other techniques. We conclude with an outlook on potential future developments.

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Hu, Kaiyue, Luigi Brambilla, Patrizia Sartori, Claudia Moscheni, Cristiana Perrotta, Lucia Zema, Chiara Bertarelli, and Chiara Castiglioni. "Development of Tailored Graphene Nanoparticles: Preparation, Sorting and Structure Assessment by Complementary Techniques." Molecules 28, no. 2 (January 5, 2023): 565. http://dx.doi.org/10.3390/molecules28020565.

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We present a thorough structural characterization of Graphene Nano Particles (GNPs) prepared by means of physical procedures, i.e., ball milling and ultra-sonication of high-purity synthetic graphite. UV-vis absorption/extinction spectroscopy, Dynamic Light Scattering, Transmission Electron Microscopy, IR and Raman spectroscopies were performed. Particles with small size were obtained, with an average lateral size <L> = 70–120 nm, formed by few <N> = 1–10 stacked layers, and with a small number of carboxylic groups on the edges. GNPs relatively more functionalized were separated by centrifugation, which formed stable water dispersions without the need for any surfactant. A critical reading and unified interpretation of a wide set of spectroscopic data was provided, which demonstrated the potential of Specular Reflectance Infrared Spectroscopy for the diagnosis and quantification of chemical functionalization of GNPs. Raman parameters commonly adopted for the characterization of graphitic materials do not always follow a monotonic trend, e.g., with the particle size and shape, thus unveiling some limitations of the available spectroscopic metrics. This issue was overcome thanks to a comparative spectra analysis, including spectra deconvolution by means of curve fitting procedures, experiments on reference materials and the exploitation of complementary characterization techniques.

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Dikmen, Gökhan, and Özgür Alver. "NMR, FT-IR spectroscopic studies and molecular docking study of 4-acetoxyphenethyl acrylate." Journal of Theoretical and Computational Chemistry 16, no. 03 (April 4, 2017): 1750025. http://dx.doi.org/10.1142/s0219633617500250.

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Conformational, structural, vibrational spectroscopic properties and nuclear magnetic chemical shift values of 4-acetoxyphenethyl acrylate (4APA) were investigated using spectroscopic and theoretical approaches including FT-IR and NMR spectroscopes and quantum chemical calculations. FT-IR spectroscopic measurement was carried out between 3500[Formula: see text]cm[Formula: see text]–400[Formula: see text]cm[Formula: see text]. Geometric parameters, vibrational wavenumbers and nuclear magnetic chemical shift values were estimated using B3LYP hybrid density functional theory method with 6-311[Formula: see text]G(d, p) basis set. 1H, [Formula: see text]C, APT and HETCOR NMR experiments of 4APA were obtained in DMSO solution. For a quantitative description of vibrational wavenumbers, total energy distribution (TED) values with scaled quantum mechanical (SQM) method were calculated. Moreover, molecular docking study of title molecule was theoretically carried out using Auto Dock Vina Program.

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Sharma, Shubham, Swarna Jaiswal, Brendan Duffy, and Amit Jaiswal. "Nanostructured Materials for Food Applications: Spectroscopy, Microscopy and Physical Properties." Bioengineering 6, no. 1 (March 19, 2019): 26. http://dx.doi.org/10.3390/bioengineering6010026.

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Nanotechnology deals with matter of atomic or molecular scale. Other factors that define the character of a nanoparticle are its physical and chemical properties, such as surface area, surface charge, hydrophobicity of the surface, thermal stability of the nanoparticle and its antimicrobial activity. A nanoparticle is usually characterized by using microscopic and spectroscopic techniques. Microscopic techniques are used to characterise the size, shape and location of the nanoparticle by producing an image of the individual nanoparticle. Several techniques, such as scanning electron microscopy (SEM), transmission electron microscopy/high resolution transmission electron microscopy (TEM/HRTEM), atomic force microscopy (AFM) and scanning tunnelling microscopy (STM) have been developed to observe and characterise the surface and structural properties of nanostructured material. Spectroscopic techniques are used to study the interaction of a nanoparticle with electromagnetic radiations as the function of wavelength, such as Raman spectroscopy, UV–Visible spectroscopy, attenuated total reflectance Fourier-transform infrared spectroscopy (ATR-FTIR), dynamic light scattering spectroscopy (DLS), Zeta potential spectroscopy, X-ray photoelectron spectroscopy (XPS) and X-ray photon correlation spectroscopy. Nanostructured materials have a wide application in the food industry as nanofood, nano-encapsulated probiotics, edible nano-coatings and in active and smart packaging.

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Lu, Yao, Yong-Chao Lu, Hong-Qin Hu, Feng-Jin Xie, Xian-Yong Wei, and Xing Fan. "Structural Characterization of Lignin and Its Degradation Products with Spectroscopic Methods." Journal of Spectroscopy 2017 (2017): 1–15. http://dx.doi.org/10.1155/2017/8951658.

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Lignin is highly branched phenolic polymer and accounts 15–30% by weight of lignocellulosic biomass (LCBM). The acceptable molecular structure of lignin is composed with three main constituents linked by different linkages. However, the structure of lignin varies significantly according to the type of LCBM, and the composition of lignin strongly depends on the degradation process. Thus, the elucidation of structural features of lignin is important for the utilization of lignin in high efficient ways. Up to date, degradation of lignin with destructive methods is the main path for the analysis of molecular structure of lignin. Spectroscopic techniques can provide qualitative and quantitative information on functional groups and linkages of constituents in lignin as well as the degradation products. In this review, recent progresses on lignin degradation were presented and compared. Various spectroscopic methods, such as ultraviolet spectroscopy, Fourier-transformed infrared spectroscopy, Raman spectroscopy, and nuclear magnetic resonance (NMR) spectroscopy, for the characterization of structural and compositional features of lignin were summarized. Various NMR techniques, such as 1H, 13C, 19F, and 31P, as well as 2D NMR, were highlighted for the comprehensive investigation of lignin structure. Quantitative 13C NMR and various 2D NMR techniques provide both qualitative and quantitative results on the detailed lignin structure and composition produced from various processes which proved to be ideal methods in practice.

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Jagriti Chatterjee,, Subhojyoti Chatterjee. "Reviewing Spectroscopic Techniques: A New Weapon for Monitoring Corona Virus." International Journal for Modern Trends in Science and Technology, no. 8 (August 5, 2020): 44–50. http://dx.doi.org/10.46501/ijmtst060809.

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Chemical, structural, and physical properties are parameterized and comprehended in the molecular properties of a molecule. They are therefore calculable and can be categorized as molecular energetics, spectral quantities, and properties that are not physical observables (for example, aromaticity, isoelectronic and bond order), i.e., measurable and non-measurable properties. Different aspects of theory and experiments give more insightful information of biologically living complex macromolecules. For example, the structure of nucleic acids and proteins (like the CoV envelope (E) protein)are measured by X-ray crystallography and NMR techniques, etc., in order to understand their properties and functionalities. More detailed structural information of these biomolecules can further be captured through techniques such as molecular spectroscopy. For example, X-ray photoemission spectroscopy captures insight into the molecular interactions and bonding nature of the biomolecules (such as envoloped RNA coronaviruses). These biologically important spectroscopic techniques have been discussed in this mini review report.

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Dedonder-Lardeux, C., S. Martrenchard-Barra, C. Jouvet, D. Solgadi, and F. Amar. "Evolution of the Spectroscopic Properties of Hg and Hg2 Interacting with Molecular Clusters." Laser Chemistry 14, no. 1-3 (January 1, 1994): 61–83. http://dx.doi.org/10.1155/1994/17961.

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The spectroscopic properties of mercury and mercury dimer clustered with water, ammonia and 1–1 dimethylether have been studied through mass selected resonance enhanced multiphoton ionization spectroscopy. The ground state structure of these clusters have been calculated. Comparison between calculations and experimental results show that the spectrum is not governed by the structural properties of the clusters.

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Ozier, Irving. "Molecular Spectroscopy." Physics Today 38, no. 6 (June 1985): 15. http://dx.doi.org/10.1063/1.2814586.

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Morris, Michael D., and William F. Finney. "Recent developments in Raman and infrared spectroscopy and imaging of bone tissue." Spectroscopy 18, no. 2 (2004): 155–59. http://dx.doi.org/10.1155/2004/765753.

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Vibrational spectroscopy is an important tool in mineralized tissue research. This review focuses on recent applications of Raman and IR spectroscopies as contrast enhancement agents, tools for studying the chemical nature of changes in bone tissue with age and disease and understanding the molecular nature of changes in bone tissue during mechanical loading and fracture.

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Sofińska, Kamila, Natalia Wilkosz, Marek Szymoński, and Ewelina Lipiec. "Molecular Spectroscopic Markers of DNA Damage." Molecules 25, no. 3 (January 28, 2020): 561. http://dx.doi.org/10.3390/molecules25030561.

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Every cell in a living organism is constantly exposed to physical and chemical factors which damage the molecular structure of proteins, lipids, and nucleic acids. Cellular DNA lesions are the most dangerous because the genetic information, critical for the identity and function of each eukaryotic cell, is stored in the DNA. In this review, we describe spectroscopic markers of DNA damage, which can be detected by infrared, Raman, surface-enhanced Raman, and tip-enhanced Raman spectroscopies, using data acquired from DNA solutions and mammalian cells. Various physical and chemical DNA damaging factors are taken into consideration, including ionizing and non-ionizing radiation, chemicals, and chemotherapeutic compounds. All major spectral markers of DNA damage are presented in several tables, to give the reader a possibility of fast identification of the spectral signature related to a particular type of DNA damage.

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Journal articles on the topic 'Molecular spectroscopie'

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