Relevant bibliographies by topics / Raman-MCR

Academic literature on the topic 'Raman-MCR'

Author: Grafiati
Published: 10 December 2022
Last updated: 29 January 2023

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Journal articles on the topic "Raman-MCR"

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Hruška, Branislav, Rajesh Dagupati, Mária Chromčíková, Aleksandra Nowicka, Jan Macháček, Marek Liška, and Francisco Munoz. "Thermodynamic model and Raman spectra of MgO–P2O5 glasses." Journal of Thermal Analysis and Calorimetry 142, no. 5 (July 20, 2020): 2025–31. http://dx.doi.org/10.1007/s10973-020-10033-1.

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AbstractThe structure of binary glasses xMgO·(1−x)P2O5 (x = 0.30, 0.35, 0.40, 0.45, 0.50, and 0.55) was studied by thermodynamic model (TDM) of Shakhmatkin and Vedishcheva (SV) and Raman spectroscopy. In the TDM, six following system components were considered: MgO (M), P2O5 (P), MgO·2P2O5 (MP2), MgO·P2O5 (MP), 2MgO·P2O5 (M2P), 3MgO·P2O5 (M3P). The principal component analysis (PCA) of experimental Raman spectra resulted in three independent components. The baseline subtracted and thermally corrected Raman spectra were analyzed by the multivariate curve analysis (MCR) for three components. The MCR resulted in the Raman spectra and relative abundance of each component. The experimental spectra were reproduced by the MCR on the level of 99.9%. Correlation analysis attributed the MCR components to M2P, MP, and MP2. Then the Malfait’s decomposition was performed based on the TDM-SV equilibrium molar amounts of system components (MP2, MP, and M2P) resulting in partial Raman spectra (PRS). Normalized MCR loadings coincide with normalized PRS. Adjusted scores were reproduced with good accuracy equilibrium molar amounts of system components.
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Hruška, Branislav, Rajesh Dagupati, Mária Chromčíková, Aleksandra Nowicka, Jaroslava Michálková, Jacob A. Peterson, Marek Liška, and Francisco Munoz. "Structure and Raman spectra of binary barium phosphate glasses." Journal of Thermal Analysis and Calorimetry 142, no. 2 (January 27, 2020): 937–42. http://dx.doi.org/10.1007/s10973-020-09328-0.

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Abstract The structure of xBaO·(1 − x) P2O5 (x = 0.30, 0.35, 0.40, 0.45, and 0.50) glasses was studied by Raman spectroscopy and thermodynamic model Shakhmatkin and Vedishcheva (SVTDM). The seven system components (defined as stable crystalline phases of the BaO–P2O5 binary phase diagram) were considered in the SVTDM: BaO, P2O5, 4BaO·P2O5 (B4P), 3BaO·P2O5 (B3P), 2BaO·P2O5 (B2P), BaO·P2O5 (BP), and BaO·2 P2O5 (BP2). Only the equilibrium molar abundances of BP and BP2 were non-negligible in all studied glass compositions. Therefore, in the next step, multivariate curve analysis (MCR) of the baseline—subtracted, thermally—corrected experimental Raman spectra, was performed for two components (BP2 and BP). MCR resulted in the Raman spectra (loadings) and relative abundances (scores) of each considered component. The MCR method reproduced 98.93% of the spectral data variance. Then, the decomposition of Malfait was used. The perfect fit between the MCR loadings and the partial Raman spectra of BP2 and BP, obtained by Malfait’s decomposition, was found, confirming the validity of thermodynamic model.
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Andrew, Jeremy J., and Thomas M. Hancewicz. "Rapid Analysis of Raman Image Data Using Two-Way Multivariate Curve Resolution." Applied Spectroscopy 52, no. 6 (June 1998): 797–807. http://dx.doi.org/10.1366/0003702981944526.

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The application of standard two-way curve resolution methods is reported for analysis of three-way Raman image data. Two current curve resolution methods are described: principal factor multivariate curve resolution (PF-MCR), which uses principal factor analysis (PFA) combined with varimax rotation and alternating least-squares optimization (ALS), and orthogonal projection multivariate curve resolution (OP-MCR), which uses a Gram–Schmidt modified orthogonal projection approach (OPA) followed by ALS. The OP-MCR technique is shown to be an extremely rapid method of analysis producing results equivalent to those of PF-MCR in one-third to one-fourth the time. The results from MCR analysis using either method provide the number of chemical species present in the sample, the spectrum of each species for identification, and the concentration image for each species. The additional benefit of image noise reduction also results from the MCR techniques. A brief description of the theory is presented followed by analysis and comparison of results for two real Raman image data. A discussion is given addressing the rapid analysis aspects of OP-MCR and the relative merits and drawbacks of the technique in comparison to PF-MCR. The use of data subsampling is also discussed as a way of decreasing analysis time without loss in accuracy or performance.
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Ahmed, Mohammed, Ajay K. Singh, and Jahur A. Mondal. "Hydrogen-bonding and vibrational coupling of water in a hydrophobic hydration shell as observed by Raman-MCR and isotopic dilution spectroscopy." Physical Chemistry Chemical Physics 18, no. 4 (2016): 2767–75. http://dx.doi.org/10.1039/c5cp07014g.

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Mazivila, Sarmento J., Helena I. S. Nogueira, Ricardo N. M. J. Páscoa, David S. M. Ribeiro, João L. M. Santos, João M. M. Leitão, and Joaquim C. G. Esteves da Silva. "Portable and benchtop Raman spectrometers coupled to cluster analysis to identify quinine sulfate polymorphs in solid dosage forms and antimalarial drug quantification in solution by AuNPs-SERS with MCR-ALS." Analytical Methods 12, no. 18 (2020): 2407–21. http://dx.doi.org/10.1039/d0ay00693a.

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Raman spectrometers coupled to cluster analysis were able to identify two polymorphs of quinine sulfate in solid dosage forms. Gold nanoparticles-surface-enhanced Raman scattering with MCR-ALS was used to antimalarial drug quantification in solution.
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Bredt, Aria J., and Dor Ben-Amotz. "Influence of crowding on hydrophobic hydration-shell structure." Physical Chemistry Chemical Physics 22, no. 20 (2020): 11724–30. http://dx.doi.org/10.1039/d0cp00702a.

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The influence of molecular crowding on water structure, and the associated crossover behavior, is quantified using Raman multivariate curve resolution (Raman-MCR) hydration-shell vibrational spectroscopy of aqueous tert-butyl alcohol, 2-butyl alcohol and 2-butoxyethanol solutions of variable concentration and temperature.
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Matveeva, Irina, Ivan Bratchenko, Yulia Khristoforova, Lyudmila Bratchenko, Alexander Moryatov, Sergey Kozlov, Oleg Kaganov, and Valery Zakharov. "Multivariate Curve Resolution Alternating Least Squares Analysis of In Vivo Skin Raman Spectra." Sensors 22, no. 24 (December 7, 2022): 9588. http://dx.doi.org/10.3390/s22249588.

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In recent years, Raman spectroscopy has been used to study biological tissues. However, the analysis of experimental Raman spectra is still challenging, since the Raman spectra of most biological tissue components overlap significantly and it is difficult to separate individual components. New methods of analysis are needed that would allow for the decomposition of Raman spectra into components and the evaluation of their contribution. The aim of our work is to study the possibilities of the multivariate curve resolution alternating least squares (MCR-ALS) method for the analysis of skin tissues in vivo. We investigated the Raman spectra of human skin recorded using a portable conventional Raman spectroscopy setup. The MCR-ALS analysis was performed for the Raman spectra of normal skin, keratosis, basal cell carcinoma, malignant melanoma, and pigmented nevus. We obtained spectral profiles corresponding to the contribution of the optical system and skin components: melanin, proteins, lipids, water, etc. The obtained results show that the multivariate curve resolution alternating least squares analysis can provide new information on the biochemical profiles of skin tissues. Such information may be used in medical diagnostics to analyze Raman spectra with a low signal-to-noise ratio, as well as in various fields of science and industry for preprocessing Raman spectra to remove parasitic components.
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Hamla, Sabrina, Pierre-Yves Sacré, Allison Derenne, Ben Cowper, Erik Goormaghtigh, Philippe Hubert, and Eric Ziemons. "A New Alternative Tool to Analyse Glycosylation in Monoclonal Antibodies Based on Drop-Coating Deposition Raman imaging: A Proof of Concept." Molecules 27, no. 14 (July 9, 2022): 4405. http://dx.doi.org/10.3390/molecules27144405.

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Glycosylation is considered a critical quality attribute of therapeutic proteins as it affects their stability, bioactivity, and safety. Hence, the development of analytical methods able to characterize the composition and structure of glycoproteins is crucial. Existing methods are time consuming, expensive, and require significant sample preparation, which can alter the robustness of the analyses. In this context, we developed a fast, direct, and simple drop-coating deposition Raman imaging (DCDR) method combined with multivariate curve resolution alternating least square (MCR-ALS) to analyze glycosylation in monoclonal antibodies (mAbs). A database of hyperspectral Raman imaging data of glycoproteins was built, and the glycoproteins were characterized by LC-FLR-MS as a reference method to determine the composition in glycans and monosaccharides. The DCDR method was used and allowed the separation of excipient and protein by forming a “coffee ring”. MCR-ALS analysis was performed to visualize the distribution of the compounds in the drop and to extract the pure spectral components. Further, the strategy of SVD-truncation was used to select the number of components to resolve by MCR-ALS. Raman spectra were processed by support vector regression (SVR). SVR models showed good predictive performance in terms of RMSECV, R2CV.
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Mendes de Oliveira, Denilson, Samual R. Zukowski, Vladimir Palivec, Jérôme Hénin, Hector Martinez-Seara, Dor Ben-Amotz, Pavel Jungwirth, and Elise Duboué-Dijon. "Binding of divalent cations to acetate: molecular simulations guided by Raman spectroscopy." Physical Chemistry Chemical Physics 22, no. 41 (2020): 24014–27. http://dx.doi.org/10.1039/d0cp02987d.

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Passos, Aline Ribeiro, Camille La Fontaine, Sandra Helena Pulcinelli, Celso Valentim Santilli, and Valérie Briois. "Quick-EXAFS and Raman monitoring of activation, reaction and deactivation of NiCu catalysts obtained from hydrotalcite-like precursors." Physical Chemistry Chemical Physics 22, no. 34 (2020): 18835–48. http://dx.doi.org/10.1039/d0cp00380h.

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Dissertations / Theses on the topic "Raman-MCR"

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Le, Penglau Robin. "Analyses multivariées et multiblocs d'images hyperspectrales pour la prédiction de la corrosion sur le long terme : application à la corrosion atmosphérique d'alliages ferreux historiques." Thesis, Paris 6, 2017. http://www.theses.fr/2017PA066472/document.

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Ce travail consiste en le développement d'une méthodologie pour comprendre les mécanismes de corrosion atmosphérique du fer sur le long terme à l'aide d'outils chimiométriques. Les données structurales et de composition élémentaire sont acquises par microspectrométrie Raman et Microscopie Electronique à Balayage couplée à la Spectroscopie en Dispersion d'Energie (MEB-EDS) sur deux échantillons provenant de barres de fer des cathédrales d'Amiens et de Metz. Ces deux jeux de données sont couplés puis étudiés selon différentes approches multiblocs. La première partie de ce projet étudie les données spectrales couplées pour préserver le maximum d'information des acquisitions et la deuxième étudie les mêmes données réduites en nombre de variables pour en simplifier l'étude. Ces deux approchent convergent vers une même conclusion : des éléments mineurs sont présents au sein de certaines phases cristallines de corrosion, notamment la ferrihydrite qui est associée au silicium, au phosphore et au potassium. Ceci peut à terme influencer les propriétés physicochimiques des phases présentes dans les couches de produits de corrosion et modifier les vitesses de corrosion
This work aims to develop a methodology in order to understand atmospheric long term corrosion mechanism with chemometric tools on iron materials. Structural and elementary data are acquired with Raman microspectrometry and Scanning Electron Microscopy coupled to Energy Dispersive X-Ray spectroscopy (SEM-EDX) on two samples, one extracted from Amiens’ cathedral and one from Metz’s cathedral. These two datasets are coupled together then studied with several multibloc approaches. The first studies spectral data in order to avoid information loss and the second use the same reduced data in order to simplify the study. These two approaches give same results which leads to: minor elements are colocalized with some crystalline phases. For example, ferrihydrite is colocalized with minor elements (silicon, phosphorus and potassium). This can influence crystalline phase’s physicochimico reactivity properties in corrosion product layer and the corrosion rate
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Mamián, López Mónica Benicia 1978. "Espectroscopia Raman amplificada por superfície em aplicações analíticas assistidas por ferramentas quimiométricas." [s.n.], 2013. http://repositorio.unicamp.br/jspui/handle/REPOSIP/249317.

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Orientador: Ronei Jesus Poppi
Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Química
Made available in DSpace on 2018-08-24T17:49:24Z (GMT). No. of bitstreams: 1 MamianLopez_MonicaBenicia_D.pdf: 23169913 bytes, checksum: cf40556e2a6f09ccb3f2b2bf36b0b234 (MD5) Previous issue date: 2014
Resumo: Foi utilizada a espectroscopia Raman amplificada por superfície SERS, em conjunto com ferramentas quimiométricas de resolução de curvas e alguns algoritmos complementares, em quatro aplicações analíticas que incluíram imagem SERS, monitoramento de um sistema dinâmico multicomponente e quantificação de nicotina e moxifloxacina em urina. Como intensificadores do sinal foram empregados um sistema coloidal de ouro, sintetizado segundo o método de Lee-Miesel e um substrato sólido comercial de ouro nanoestruturado
Abstract: In this work, four chemometric-assisted analytical procedures using surface-enhanced Raman spectroscopy are proposed. A multivariate curve resolution method in conjuction with others algorithms were employed to quantify the alkalloid nicotine in presence of two related compounds; determinate the antibiotic moxifloxacin in urine and to study its photolyitic degradation. Besides, SERS imaging was applied to study the paracetamol distribution in polymeric films. As SERS enhancers were used colloidal gold and a nanostructured gold substrate
Doutorado
Quimica Analitica
Doutora em Ciências
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Boireau-Adamezyk, Elise. "Spectroscopies vibrationnelles (MCR et ATR-FTIR) et Chromatographie Liquide couplée à la Spectrométrie de Masse Haute Résolution (LC-HR-MS) : Outils d’investigation in vivo de l’impact du vieillissement cutané sur le Stratum Corneum aux niveaux tissulaire, supra-moléculaire et moléculaire." Thesis, Paris 11, 2015. http://www.theses.fr/2015PA112070/document.

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La peau est l’organe le plus étendu du corps humain. Doté d’une membrane biologique fine appelée la couche cornée, celle-ci le protège du desséchement et des agressions extérieures chimiques ou mécaniques auxquelles le corps humain doit faire face. Ce travail de thèse a consisté, dans un premier temps, à décrire via la littérature existante les effets de l’âge,dûs au vieillissement intrinsèque et extrinsèque,sur la physiologie cutanée du Stratum Corneum (SC).La partie expérimentale basée sur la microscopie vibrationnelle traitera des variations de la fonction barrière et de l’hydratation du SC lors du vieillissement chronologique et photo-vieillissement. D’autres méthodes ont également été utilisées comme la chromatographie liquide en phase normale couplée à la spectrométrie de masse haute résolution dotée d’une source APCI et d’un détecteur Orbitrap pour l’étude de la composition détaillée des lipides du SC ainsi que des méthodes plus globales comme la PIE ou la cornéométrie. Le caractère non invasif de toutes ces méthodes a permis de réaliser ces études in vivo. L’évolution de la fonction barrière a été étudiée aux niveaux tissulaire, moléculaire et supramoléculaire par micro-spectroscopie confocale Raman et spectroscopie Infrarouge. Puis le lien moléculaire a été fait entre le vieillissement intrinsèque et les céramides de la matrice lipidique intercornéocytaires par chromatographie en phase liquide couplée à la spectrométrie de masse. Les molécules discriminantes entre population jeune et âgée ont été déterminées par analyse chimiométrique. L’évolution de l’hydratation cutanée aux niveaux tissulaire, moléculaire et supramoléculaire a également été l’objet d’une investigation approfondie. Les variations de la composition des NMF et la teneur en eau dans le SC lors du vieillissement cutané ont été mises en lumière en utilisant des descripteurs spectraux Raman. Les variations structurelles des molécules d’eau impactant l’organisation supramoléculaire des édifices lipidiques ont également été évaluées. Au cours du vieillissement, la fonction barrière cutanée et hydratation sont conservées
Skin is the external surface defining the human body in space. Its outer-most layer is a thin biological membrane, called Stratum Corneum(SC), that protects the internal organs from desiccation as well as chemical or mechanical external aggressions. The present thesis aimsin a first step, to summarize the current knowledge regarding the effects of intrinsic and extrinsic aging on SCphysiology,based on available literature. The experimental part addresses the gaps in our understanding of the effects of chronological aging and photoaging on the SC barrier function and hydration, using traditional methods (such as trans epidermal water loss and skin conductance) as well as more advanced ones (vibrational spectroscopies, liquid chromatography in normal phase tandem mass spectrometry high resolution with an APCI source and an Orbitrap detector. As these methods are non-invasive, all studies have been carried out in vivo. The evolution of the barrier function has been studied at the tissular, molecular and supramolecular levels using confocal Raman micro-spectroscopy and infrared spectroscopy. Then the link between the intrinsic aging and the ceramides of the intercorneocytary lipid matrix has been studied by liquid chromatography tandem mass spectrometry. The discriminant molecules between young and old population have been identified by a chemometric analysis. The evolution of cutaneous hydration at the tissular, molecular and supramolecular level has also been investigated. The variations in the NMF composition and the SC water content have been studied by Raman spectral descriptors. Moreover, the structural variations of water molecules impacting the supramolecular organization of the lipid structures have been evaluated. Chronological aging and chronic exposure to environmental factors mildly affect SC barrier function and hydration levels. However, the processes controlling these properties are affected by aging in a site-dependent fashion
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Conference papers on the topic "Raman-MCR"

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Matveeva, Irina A., Oleg O. Myakinin, Yulia A. Khristoforova, Ivan A. Bratchenko, Elena N. Tupikova, and Valery P. Zakharov. "Possibilities for decomposing Raman spectra of amino acids mixture by Multivariate Curve Resolution (MCR) analysis." In Fourth International Conference on Terahertz and Microwave Radiation: Generation, Detection, and Applications, edited by Oleg A. Romanovskii and Yurii V. Kistenev. SPIE, 2020. http://dx.doi.org/10.1117/12.2581559.

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Matveeva, Irina, Yulia A. Khristoforova, Lyudmila A. Bratchenko, and Valery P. Zakharov. "Analysis of Raman spectra using the multivariate curve resolution-alternating least squares (MCR-ALS) algorithm." In Biomedical Spectroscopy, Microscopy, and Imaging II, edited by Jürgen Popp and Csilla Gergely. SPIE, 2022. http://dx.doi.org/10.1117/12.2620966.

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