Relevant bibliographies by topics / FTIR Spectra

Academic literature on the topic 'FTIR Spectra'

Author: Grafiati
Published: 7 September 2023

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Journal articles on the topic "FTIR Spectra"

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Cao, Zhen, Yongying Liu, and Jiancheng Zhao. "Efficient Discrimination of Some Moss Species by Fourier Transform Infrared Spectroscopy and Chemometrics." Journal of Spectroscopy 2014 (2014): 1–9. http://dx.doi.org/10.1155/2014/191796.

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Fourier transform infrared spectroscopy (FTIR) technique was used to classify 16 species from three moss families (Mielichhoferiaceae, Bryaceae, and Mniaceae). The FTIR spectra ranging from 4000 cm−1to 400 cm−1of the 16 species were obtained. To group the spectra according to their spectral similarity in a dendrogram, cluster analysis and principal component analysis (PCA) were performed. Cluster analysis combined with PCA was used to give a rough result of classification among the moss samples. However, some species belonging to the same genus exhibited very similar chemical components and similar FTIR spectra. Fourier self-deconvolution (FSD) was used to enhance the differences of the spectra. Discrete wavelet transform (DWT) was used to decompose the FTIR spectra ofMnium laevinerveandM. spinosum. Three scales were selected as the feature extracting space in the DWT domain. Results showed that FTIR spectroscopy combined with DWT was suitable for distinguishing different species of the same genus.
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Tsutsumi, Tamao, Alok Shah, Lisa M. T. Lam, Sanmarie Schlebusch, Annika Krueger, Ian Frazer, Phil Hugenholtz, et al. "2125. Staphylococcus Species Identification by Fourier Transform Infrared (FTIR) Spectroscopic Techniques: A Cross-Lab Study." Open Forum Infectious Diseases 6, Supplement_2 (October 2019): S720. http://dx.doi.org/10.1093/ofid/ofz360.1805.

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Abstract Background Staphylococcus aureus is well known to be associated with atopic dermatitis. Recent studies also report S. aureus presence in lesional skin of squamous cell carcinoma (SCC) and its precursor lesion, actinic keratosis (AK). Therefore, it is of potential clinical interest to monitor skin S. aureus colonization on AK lesions. Fourier transform infrared (FTIR) spectroscopy is a cost-effective, nondestructive, and reagent-free technique for rapid microbial identification. It is based on the use of spectral databases developed with well-characterized strains in conjunction with the application of multivariate statistical analysis to elaborate classification models. In the present cross-lab study, spectral databases containing FTIR spectra of over 1000 staphylococcal isolates obtained from reference and clinical microbiology laboratories across Canada were employed in the FTIR spectroscopic identification of Staphylococcus spp. isolated from AK, SCC and perilesional skin of patients at the Princess Alexandra Hospital Dermatology Clinic in Brisbane, Australia. Methods FTIR spectra of 51 staphylococcal isolates from AK, SCC and perilesional skin were acquired by both attenuated total reflectance (ATR)-FTIR and transflection-FTIR spectroscopy. All isolates had been previously characterized by 16S rRNA sequencing. ATR- and transflection-FTIR spectra were recorded in triplicate from isolated colonies taken from the same agar plate. Identification of the bacteria was based on the similarities of their spectra with those in ATR- and transflection-FTIR spectral databases originating from the Canadian lab. Results Among the 51 staphylococcal isolates included in this study, identification of S. aureus (n = 24) with 100% specificity and 100% sensitivity was achieved by both ATR- and transflection-FTIR spectroscopy. Overall, FTIR-based species identification was in 90.2% concordance with 16S rRNA sequencing. Conclusion This cross-lab study demonstrates the applicability of Canadian isolate-based ATR- and transflection-FTIR spectral databases for the identification of clinical staphylococcal isolates obtained in Australia. The results support the potential utility of FTIR spectroscopic techniques to monitor skin S. aureus colonization on AK lesions. Disclosures All authors: No reported disclosures.
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Greve, Tanja M., Kristine B. Andersen, and Ole F. Nielsen. "ATR-FTIR, FT-NIR and near-FT-Raman spectroscopic studies of molecular composition in human skinin vivoand pig ear skinin vitro." Spectroscopy 22, no. 6 (2008): 437–57. http://dx.doi.org/10.1155/2008/969217.

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ATR-FTIR, FT-NIR and near-FT-Raman spectroscopy were used to characterize the molecular composition of human skinin vivoand pig ear skinin vitro. Due to different measurement depths the spectroscopic techniques reveal the characteristics of different layers of the skin. Tape stripping was used with the ATR-FTIR technique. Spectral differences concerning lipid content and conformation, protein secondary structure or content of water were found with respect to both gender and species (i.e. human versus pig ear) at all measured skin depths. New assignments of so far unassigned lipid and protein peaks in the FT-NIR and ATR-FTIR spectra of skin were made. PCA and PLS models were used to investigate the division of the recorded spectra into groups. With respect to classification of male and female subjects, the PLS discriminant analysis provided a classification accuracy of 64–93% based on the ATR-FTIR spectra and 83–89% based on the Raman spectra. With respect to classification of human skinin vivoand pig ear skinin vitro, the PLS discriminant analysis provided a classification accuracy of 75–100% based on the Raman spectra and 100% based on the ATR-FTIR spectra.
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Pouchaname, V., R. Madivanane, and A. Tinabaye. "FTIR, FTR Spectral Analysis and DFT Calculations of 1, 8-Dimethyl Naphthalene." Advanced Materials Research 584 (October 2012): 371–75. http://dx.doi.org/10.4028/www.scientific.net/amr.584.371.

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ABSTRACT. Solid phase FTIR and FT-Raman spectra of 1, 8-dimethylnaphthalene have been recorded in the region 3700-50 cm-1. The spectra were interpreted with aid of normal coordinate analysis based on DFT using standard B3LYP/6-31G basis sets. After scaling there is good agreement between observed and calculated frequencies. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes.
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KIRKWOOD, JONAH, ANDREW GHETLER, JACQUELINE SEDMAN, DANIEL LECLAIR, FRANCO PAGOTTO, JOHN W. AUSTIN, and ASHRAF A. ISMAIL. "Differentiation of Group I and Group II Strains of Clostridium botulinum by Focal Plane Array Fourier Transform Infrared Spectroscopy." Journal of Food Protection 69, no. 10 (October 1, 2006): 2377–83. http://dx.doi.org/10.4315/0362-028x-69.10.2377.

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A method was developed for whole-organism fingerprinting of Clostridium botulinum isolates by focal plane array Fourier transform infrared (FPA-FTIR) spectroscopy. A database of 150,000 infrared spectra of 44 strains of C. botulinum was acquired using a FPA-FTIR imaging spectrometer equipped with a 16 × 16 array detector to evaluate the ability of FTIR spectroscopy to differentiate the 44 strains. The database contained strains from C. botulinum groups I and II producing botulinum neurotoxin of serotypes A, B, E, and F. All strains were grown on each of three agar media (brain heart infusion, McClung Toabe agar base, and universal) prior to spectral acquisition. Given the dependence of the infrared spectra of microorganisms on the composition of the growth medium, the spectra were initially separated into three subsets corresponding to the three growth media employed. However, the replicate spectra of all strains, regardless of growth medium, were properly clustered by hierarchical cluster analysis based on differences in their infrared spectral profiles in three narrow spectral regions (1,428 to 1,412, 1,296 to 1,284, and 1,112 to 1,100 cm−1). The dendrogram generated from the FTIR data revealed complete separation between group I and group II strains. The spectral differences between group I and group II strains allowed accurate classification of C. botulinum strains at the group level in two blind validation studies (n = 40). These results demonstrate that FPA-FTIR spectroscopy has the potential for rapid discrimination of group I and group II C. botulinum strains in less than 3 min per sample.
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Lasalvia, Maria, Vito Capozzi, and Giuseppe Perna. "Discrimination of Different Breast Cell Lines on Glass Substrate by Means of Fourier Transform Infrared Spectroscopy." Sensors 21, no. 21 (October 21, 2021): 6992. http://dx.doi.org/10.3390/s21216992.

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Fourier transform infrared (FTIR) micro-spectroscopy has been attracting the interest of many cytologists and histopathologists for several years. This is related to the possibility of FTIR translation in the clinical diagnostic field. In fact, FTIR spectra are able to detect changes in biochemical cellular components occurring when the cells pass to a pathological state. Recently, this interest has increased because it has been shown that FTIR spectra carried out just in the high wavenumber spectral range (2500–4000 cm−1), where information mainly relating to lipids and proteins can be obtained, are able to discriminate cell lines related to different tissues. This possibility allows to perform IR absorption measurements of cellular samples deposited onto microscopy glass slides (widely used in the medical environment) which are transparent to IR radiation only for wavenumber values larger than 2000 cm−1. For these reasons, we show that FTIR spectra in the 2800–3000 cm−1 spectral range can discriminate three different cell lines from breast tissue: a non-malignant cell line (MCF10A), a non-metastatic adenocarcinoma cell line (MCF7) and a metastatic adenocarcinoma cell line (MDA). All the cells were grown onto glass slides. The spectra were discriminated by means of a principal component analysis, according to the PC1 component, whose values have the opposite sign in the pairwise score plots. This result supports the wide studies that are being carried out to promote the translation of the FTIR technique in medical practice, as a complementary diagnostic tool.
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Riyanta, A. B., S. Riyanto, E. Lukitaningsih, and Abdul Rohman. "The employment of Fourier Transform Infrared Spectroscopy (FTIR) and chemometrics for analysis of candlenut oil in binary mixture with grape seed oil." Food Research 4, no. 1 (September 11, 2019): 184–90. http://dx.doi.org/10.26656/fr.2017.4(1).279.

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Candlenut oil (CDO) is the target of adulteration with other plant oils to get economical profits, therefore, reliable analytical techniques should be developed. Based on the principal component analysis (PCA), grape seed oil (GSO) has the close similarity with CDO. Therefore, this study was intended to make modelling in the authentication analysis of CDO from GSO using Fourier transformed infrared (FTIR) spectroscopy in combination with chemometrics of partial least square calibration (PLSR) and discriminant analysis (DA). FTIR spectra of CDO, GSO and its binary mixtures were subjected to FTIR spectral measurement at wavenumbers of 4000-650 cm-1 , and its absorbances were used for modelling of PLSR and DA. FTIR spectra were also subjected to pre-processing including Savitzy-Golay derivatization. The optimization results showed that FTIR spectra using second derivative at the combined wavenumbers of 3000-2800 and 1600-650 cm-1 offered the optimum models. The coefficient determination (R2 ) for the relationship between actual values and FTIR predicted values was 0.9996 and 0.9975 in calibration and internal validation (prediction) models, respectively. The errors in calibration and validation were relatively low, i.e. 0.84% and 2.19 %vol/vol, respectively. Using the same FTIR spectra, DA could discriminate pure CDO and that mixed with GSO at concentration range of 1-50%vol/vol. The combination of FTIR spectroscopy and chemometrics offered effective tools for the quantification and discrimination of CDO mixed with GSO with the main advantage of its simplicity and rapidity.
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Ilchenko, Oleksii O., Andrii M. Kutsyk, and Vyacheslav V. Obukhovsky. "Study of Complexation in Acetone-Chloroform Mixtures by Infrared Spectroscopy." Journal of Atomic and Molecular Physics 2014 (February 24, 2014): 1–6. http://dx.doi.org/10.1155/2014/106178.

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FTIR spectra of acetone-chloroform system with various component ratios were investigated within the spectral range 3950–4550 cm−1. Methods of multivariate curve resolution were applied to decompose the FTIR spectra into specific components of different composition. A method of decomposition based on structural model of solution which contains acetone, chloroform, and complex acetone/chloroform (1 : 1) was proposed. Results of both approaches are in good agreement within the range of measuring error.
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Gopinath, D., and S. Gunasekaran. "The FTIR Spectra of Raw Magnesite and Sintered Magnesite." International Journal of Trend in Scientific Research and Development Volume-2, Issue-4 (June 30, 2018): 1072–76. http://dx.doi.org/10.31142/ijtsrd14224.

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Huleihel, Mahmoud, Marina Talyshinsky, and Vitaly Erukhimovitch. "FTIR microscopy as a method for detection of retrovirally transformed cells." Spectroscopy 15, no. 2 (2001): 57–64. http://dx.doi.org/10.1155/2001/256362.

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Fourier transform infrared (FTIR) spectroscopy is a unique technique that has potential for the optical diagnosis of cellular variations based on the characteristic molecular vibrational spectra of the cells. In the present study, a refinement of this technique − FTIR microscopy − was used in a mouse model to investigate spectral differences between primary cells and malignant cells transformed by murine sarcoma virus (MuSV). The advantage of FTIR microscopy is that it facilitates inspection of a restricted region of cell growth on a slide. A significant decrease in the intensities of the spectra was seen in malignant cells transformed by MuSV compared to primary normal cells. Also, there was a significant shift in the PO2−symmetric stretching mode from 1082 cm−1for normal cells to 1086 cm−1for malignant cells. Detectable and consistent differences between normal primary and malignant cells were evident in the shapes and positions of a number of peaks in the FTIR spectra. Our results indicated that FTIR microscopy has potential as a diagnostic method for the detection of malignant cells.
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Dissertations / Theses on the topic "FTIR Spectra"

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Zamotaeva, Valeriya. "High-resolution FTIR spectra analysis of sulfur dioxide isotopologues." Thesis, Bourgogne Franche-Comté, 2019. http://www.theses.fr/2019UBFCK053.

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Dans cette thèse, nous avons examiné les propriétés spectrales de l’anhydride sulfureux. Les spectres FTIR expérimentaux de nombreux isotopologues du dioxyde de soufre, 32S16O2, 34S16O2, 32S18O2 et 32S16O18O, ont été enregistrés pour la première fois dans les régions des bandes fondamentales, «chaudes», harmoniques et de combinaison. La grande variabilité des conditions expérimentales a permis d’observer et d’identifier pour la première fois des transitions appartenant aux ban¬des ro-vibrationnelles suivantes : 3v2, 3v2 - v2, 2v2 - v2 bandes de 32S16O2 ; 2v2 - v2 bande de 34S16O2 ; v1 + v2, v2 + v3, v1 + v3, 2v1, 2v3 bandes de 32S18O2 ; v1, v3, 2v1, v1 + v3, 2v3 bandes de 32S16O18O. Les problèmes spectroscopiques inverses ont été résolus pour les états étudiés avec une déviation «rms» comparable à l’incertitude expérimentale. Suite à cette analyse, environ 38 000 transitions ro-vibrationnelles appartenant à 17 états vibratoires excités ont été identifiées pour la première fois. Les données très précises obtenues sur tous les isotopologues du dioxyde de soufre ont été utilisées pour corriger les paramètres de la IPF
In this thesis we considered the spectral properties of the sulfur dioxide. The experimental FTIR spectra of numerous sulfur dioxide isotopologues, 32S16O2, 34S16O2, 32S18O2 and 32S16O18O, were first recorded in the regions of fundamental, «hot», combination and overtone bands. The wide variability of the experimental conditions gave possibility to observe and identify for the first time transitions be¬ longing to the following of ro-vibrational bands: 3v2, 3v2 - v2, 2v2 - v2 bands of 32S16O2; 2v2 - v2 band of 34S16O2; v1 + v2, v2 + v3, v1 + v3, 2v1, 2v3 bands of 32S18O2; v1, v3, 2v1, v1 + v3, 2v3 bands of 32S16O18O. The inverse spectroscopic problems were solved for the studied states with the «rms»-deviation comparable to the experimental uncertainty of the spectral line position. As a result of the analysis about 38 000 ro-vibrational transitions belonging to 17 excited vibrational states were identified for the first time. The obtained highly accurate data on all sulfur dioxide isotopologues were used to correct the parameters of the IPF
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Nawrath, Pavel. "Forenzní analýza půdy metodami FTIR a NIR s multivariační analýzou." Master's thesis, Vysoké učení technické v Brně. Fakulta chemická, 2020. http://www.nusl.cz/ntk/nusl-413556.

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This diploma thesis is about forensic multivariate soil analysis in the localities Ostrava and Třinec. A total of 52 samples were taken in the areas near metallurgical companies. These samples were measured for concentrations of chromium, manganese, copper, nickel, lead, mercury and zinc. Mercury concentration was analysed using AMA 254 device. The remaining metals were determined by flame atomic absorption spectrometry (F–AAS). Additionally, IR spectra were acquired by Fourier transform infrared spectroscopy (FTIR) using diffusion reflectance technique (DRIFT). In the end the results were used to create correlation models and statistical models of PCA (principal component analysis) methods with CA (correlation analysis).
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Wilcox, Kieaibi. "Using regression analyses for the determination of protein structure from FTIR spectra." Thesis, University of Manchester, 2014. https://www.research.manchester.ac.uk/portal/en/theses/using-regression-analyses-for-the-determination-of-protein-structure-from-ftir-spectra(1ad037eb-f237-4efe-867a-597239bd913e).html.

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One of the challenges in the structural biological community is processing the wealth of protein data being produced today; therefore, the use of computational tools has been incorporated to speed up and help understand the structures of proteins, hence the functions of proteins. In this thesis, protein structure investigations were made through the use of Multivariate Analysis (MVA), and Fourier Transformed Infrared (FTIR), a form of vibrational spectroscopy. FTIR has been shown to identify the chemical bonds in a protein in solution and it is rapid and easy to use; the spectra produced from FTIR are then analysed qualitatively and quantitatively by using MVA methods, and this produces non-redundant but important information from the FTIR spectra. High resolution techniques such as X-ray crystallography and NMR are not always applicable and Fourier Transform Infrared (FTIR) spectroscopy, a widely applicable analytical technique, has great potential to assist structure analysis for a wide range of proteins. FTIR spectral shape and band positions in the Amide I (which contains the most intense absorption region), Amide II, and Amide III regions, can be analysed computationally, using multivariate regression, to extract structural information. In this thesis Partial least squares (PLS), a form of MVA, was used to correlate a matrix of FTIR spectra and their known secondary structure motifs, in order to determine their structures (in terms of "helix", "sheet", “310-helix”, “turns” and "other" contents) for a selection of 84 non-redundant proteins. Analysis of the spectral wavelength range between 1480 and 1900 cm-1 (Amide I and Amide II regions) results in high accuracies of prediction, as high as R2 = 0.96 for α-helix, 0.95 for β-sheet, 0.92 for 310-helix, 0.94 for turns and 0.90 for other; their Root Mean Square Error for Calibration (RMSEC) values are between 0.01 to 0.05, and their Root Mean Square Error for Prediction (RMSEP) values are between 0.02 to 0.12. The Amide II region also gave results comparable to that of Amide I, especially for predictions of helix content. We also used Principal Component Analysis (PCA) to classify FTIR protein spectra into their natural groupings as proteins of mainly α-helical structure, or protein of mainly β-sheet structure or proteins of some mixed variations of α-helix and β-sheet. We have also been able to differentiate between parallel and anti-parallel β-sheet. The developed methods were applied to characterize the secondary structure conformational changes of an unfolding protein as a function of pH and also to determine the limit of Quantitation (LoQ).Our structural analyses compare highly favourably to those in the literature using machine learning techniques. Our work proves that FTIR spectra in combination with multivariate regression analysis like PCA and PLS, can accurately identify and quantify protein secondary structure. The developed models in this research are especially important in the pharmaceutical industry where the therapeutic effect of drugs strongly depends on the stability of the physical or chemical structure of their proteins targets; therefore, understanding the structure of proteins is very important in the biopharmaceutical world for drugs production and formulation. There is a new class of drugs that are proteins themselves used to treat infectious and autoimmune diseases. The use of spectroscopy and multivariate regression analysis in the medical industry to identify biomarkers in diseases has also brought new challenges to the bioinformatics field. These methods may be applicable in food science and academia in general, for the investigation and elucidation of protein structure.
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Rejaei, Ali Reza. "Correlation of FTIR spectra of protein gels to rheological measurements of gel strength." Thesis, McGill University, 1995. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=23292.

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Globular proteins are important ingredients in many food formulations because of their nutritional value and their various functional properties such as gel formation. Proteins form gels by polymerization into a three-dimensional matrix. The rheological properties of the resulting viscoelastic solids can be obtained by Instron measurements. In the present work, gels were obtained by heating solutions of bovine serum albumin (BSA) in D$ sb2$O and egg albumin in H$ sb2$O under different conditions (i.e., pH, salt concentration, protein concentration, time of heating and temperature), and their gel strengths were measured by a compression test (Universal Testing Machine LRX). The Fourier transform infrared (FTIR) spectra of the same gel samples were recorded in order to investigate the changes in protein structure at the molecular level accompanying gel formation. Intermolecular $ beta$-sheet formation was found to increase as gel formation progresses at the expense of intramolecular $ beta$-sheet and $ alpha$-helix structures. For BSA, maximum gel strength was obtained around pH 7. The addition of salt had little effect on the gel strength while increase in protein concentration, time of heating and temperature increased the gel strength. The rate of denaturation of BSA and ovalbumin and of mixtures of these proteins in the ratios 9:1, 1:1, and 1:9 was also investigated by measuring the peak height of an aggregation band at 1618 cm$ sp{-1}$; some inhibitory effects of BSA on ovalbumin aggregation were observed. Correlations between the measured gel strengths and the amide I band profile in the FTIR spectra were examined using partial-least-squares (PLS) regression. These studies reveal that gel strengths of a particular protein gel could be adequately predicted from their infrared spectra without the need to carry out the rheological compression measurements.
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Morrell, Claire. "FTIR emission studies of chemical processes." Thesis, University of Oxford, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.326026.

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Link, Jade Varaschim. "Estudo dos genótipos de café arábica utilizando FTIR e redes neurais artificiais." Universidade Tecnológica Federal do Paraná, 2013. http://repositorio.utfpr.edu.br/jspui/handle/1/504.

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CNPq; CAPES
As condições climáticas específicas de cada região de cultivo do café fornecem atributos especiais para a bebida e podem assim aumentar seu valor agregado. No entanto, é essencial provar a origem geográfica e genotípica do cultivar por meio de métodos confiáveis. Vários métodos matemáticos e estatísticos foram desenvolvidos na tentativa de reproduzir a capacidade humana de reconhecimento de padrões. As redes neurais artificiais (RNAs) são um conjunto de técnicas baseadas em princípios matemáticos e estatísticos, que vem atualmente ganhando espaço para realizar tarefas de regressão e reconhecimento de padrões. As RNAs são técnicas capazes de realizar o mapeamento de relações complexas e não lineares entre múltiplas variáveis de entrada e saída. Neste trabalho foram utilizados três tipos de rede neural artificial, o mapa auto-organizável (aprendizagem não-supervisionada), o perceptron de múltiplas camadas (aprendizagem supervisionada) e a rede de base radial (processo de aprendizagem híbrido), para o reconhecimento e classificação geográfica e genotípica de café arábica. Para esse fim a composição química e os espectros obtidos no equipamento de espectroscopia no infravermelho com transformada de Fourier (FTIR) foram analisados através do emprego de diferentes RNAs. No desenvolvimento das redes, foram aplicadas metodologias para: melhor generalização das redes (média de ensemble) e escolha dos parâmetros de rede (otimização simplex sequencial). O mapa auto-organizável apresentou foi capaz de reconhecer os genótipos de café e a sua origem geográfica, utilizando os dados do perfil químico das amostras. Após os resultados obtidos foi possível concluir que os perceptrons de múltiplas camadas otimizados foram capazes de classificar as amostras de café arábica geograficamente. Entretanto, para a classificação genotípica o desempenho não foi totalmente satisfatório. As redes de função de base radial otimizadas apresentaram resultados mais satisfatórios pois foram capazes de classificar as amostras de café arábica geograficamente e genotipicamente. Além dos melhores resultados obtidos para a classificação genotípica, as redes de função de base radial apresentam um número menor de parâmetros livres quando comparada com os perceptrons de múltiplas camadas, que apresentam um número muito elevado de pesos sinápticos, não proporcionando número suficiente de graus de liberdade para que a rede neural possa aprender de maneira confiável.
The climatic conditions of the coffee crop give special attributes to the beverage and could improve its value. However, it is essential to prove the geographical and genotype origin of the cultivar using reliable methods. Several mathematical methods have been developed in an attempt to reproduce the human capability of pattern recognition. The artificial neural networks (ANNs) are a set of techniques based on statistical principles, which is currently growing in the food science to perform tasks of regression and pattern recognition. ANNs are techniques that can represent complex and nonlinear input-output relationships. In this study three types of artificial neural network were used, namely the self-organizing maps (unsupervised learning), the multilayer perceptron (supervised learning) and the radial-basis function network (hybrid learning process), for the recognition and geographic and genotypic classification of arabic coffee. For this purpose, spectra obtained in the Fourier transform infrared (FTIR) were analyzed using different ANNs. Other techniques were also applied during neural network development: ensemble averaging to improve the network generalization and sequential simplex optimization to select parameters. It was concluded that the SOM were able to recognize the coffee genotypes and geographical origin using the chemical profile data. After the results it was concluded that the optimized multilayer perceptrons were able to classify the samples of arabica coffee geographically. However, for genotypic classification the performance was not satisfactory. The optimized radial-basis function networks showed more satisfactory results since these networks were able to classify the samples of arabica coffe geographically and genotypically. The radial-basis function networks presents the best results to genotypic classification and in addition a smaller number of free parameters compared with multilayer perceptrons, which has a high number of synaptic weights, thus a large degrees of freedom database is necessary to produce a network with generalization capability.
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Derenne, Allison. "FTIR spectra of cancer cells exposed to anticancer drugs reflect their cellular mode of action." Doctoral thesis, Universite Libre de Bruxelles, 2013. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/209494.

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There is an urgent need to develop reliable and cost-saving methods to select pre-clinically new drug candidates with original mechanism for cancer therapy. Previous results have shown that IR spectra of cancer cells exposed to various drugs provided a global signature of all the metabolic changes induced by the treatments. In this thesis, we attempted to develop a selection criterion – based on FTIR spectroscopy – for potential antitumor compounds according to their mechanism of action.

In chapter III, it was demonstrated that spectral variations in IR spectra of cancer cells induced by a treatment can be correlated to the mechanism of the drug. Human prostate cancer PC-3 cells were exposed to 7 well-described anticancer drugs belonging to 3 distinct classes. Each class is characterized by a unique mode of action. Drugs known to induce similar types of metabolic disturbances appear to cluster when spectrum shapes are analyzed. Chapter IV generalized the results obtained on PC-3 cells with six other cell lines. We showed that the spectral signatures of drug effects are mainly independent of the cell line. Chapter V indicated that, while the cell cycle phase influence IR spectra of cells, the drug spectral signature was dominated by global metabolic modifications and not much by the cell cycle perturbations due to this drug.

Chapter VI and VII focused on lipids. While the precise identification of particular molecules is particularly complex with IR spectroscopy, we attempted to extract more precise information and to assign spectral variations to specific changes in lipids. IR spectra of lipids contain very interesting details on their nature and structure. We achieved to build a tool which quantifies five major lipid classes in complex mixtures such as total lipid cell extracts. However, based on this tool, the treatments used do not induce any variation in the lipid cell composition (for five classes).

Finally, in chapter VIII, we applied the method developed previously on a new potential class of anticancer molecules: the polyphenols. A global method was particularly interesting as the development of therapy using these compounds is hampered by the complexity of the multiple anticarcinogenic mechanisms of these molecules. We have noticed the similarities and discrepancies among 3 very close synthetic molecules and the observations were coherent with previous biological data. We also compared them with 3 natural molecules already in clinical phase for treatment of various cancers.

In conclusion, we developed an objective classifier for potential anticancer drugs based on their global effects on cancer cells. Applied to a larger scale, this method could constitute a first step in the screening method to select drugs with original mode of action.

There is an urgent need to develop reliable and cost-saving methods to select pre-clinically new drug candidates with original mechanism for cancer therapy. Previous results have shown that IR spectra of cancer cells exposed to various drugs provided a global signature of all the metabolic changes induced by the treatments. In this thesis, we attempted to develop a selection criterion – based on FTIR spectroscopy – for potential antitumor compounds according to their mechanism of action.

In chapter III, it was demonstrated that spectral variations in IR spectra of cancer cells induced by a treatment can be correlated to the mechanism of the drug. Human prostate cancer PC-3 cells were exposed to 7 well-described anticancer drugs belonging to 3 distinct classes. Each class is characterized by a unique mode of action. Drugs known to induce similar types of metabolic disturbances appear to cluster when spectrum shapes are analyzed. Chapter IV generalized the results obtained on PC-3 cells with six other cell lines. We showed that the spectral signatures of drug effects are mainly independent of the cell line. Chapter V indicated that, while the cell cycle phase influence IR spectra of cells, the drug spectral signature was dominated by global metabolic modifications and not much by the cell cycle perturbations due to this drug.

Chapter VI and VII focused on lipids. While the precise identification of particular molecules is particularly complex with IR spectroscopy, we attempted to extract more precise information and to assign spectral variations to specific changes in lipids. IR spectra of lipids contain very interesting details on their nature and structure. We achieved to build a tool which quantifies five major lipid classes in complex mixtures such as total lipid cell extracts. However, based on this tool, the treatments used do not induce any variation in the lipid cell composition (for five classes).

Finally, in chapter VIII, we applied the method developed previously on a new potential class of anticancer molecules: the polyphenols. A global method was particularly interesting as the development of therapy using these compounds is hampered by the complexity of the multiple anticarcinogenic mechanisms of these molecules. We have noticed the similarities and discrepancies among 3 very close synthetic molecules and the observations were coherent with previous biological data. We also compared them with 3 natural molecules already in clinical phase for treatment of various cancers.

In conclusion, we developed an objective classifier for potential anticancer drugs based on their global effects on cancer cells. Applied to a larger scale, this method could constitute a first step in the screening method to select drugs with original mode of action.

Afin d’améliorer les thérapies contre le cancer, il devient actuellement cruciale de développer une méthode pour améliorer la sélection préclinique de nouvelles molécules, potentiellement anticancéreuses. Des publications précédentes ont mis en évidence que les spectres infrarouges de cellules cancéreuses exposées à différents agents thérapeutiques fournissent une empreinte globale de l’ensemble des changements métaboliques induit par ce médicament. Dans cette thèse, nous proposons d’utiliser la spectroscopie infrarouge pour mettre au point un critère de sélection basé sur le mode d’action des agents anticancéreux. Plusieurs aspects de la technique ont été investigués. Nous avons d’abord démontré la possibilité d’utiliser les spectres infrarouges de cellules cancéreuses de prostate PC-3 traitées avec 7 drogues pour classer ces molécules selon leur mode d’action. Nous avons ensuite reproduit les résultats obtenus sur PC-3 avec 6 autres lignées cellulaires et montré que la signature spectrale obtenue était largement indépendante de la lignée. Par la suite, nous avons étudié si l’effet sur le cycle cellulaire induit par de nombreuses molécules anticancéreuses, pouvait expliquer certains changements spectraux observés suite au traitement. Nous avons pu montrer que la majorité des variations spectrales n’étaient pas liées à une perturbation du cycle cellulaire. Nous nous sommes ensuite concentrés sur une classe de molécules en particulier: les lipides. Après avoir mis en évidence l’ensemble des informations contenues dans un spectre infrarouge de lipides, nous avons mis au point un modèle permettant de quantifier 5 classes de lipides dans des mélanges complexes tels que des extraits lipidiques provenant de cellules. Néanmoins, aucune variation du contenu en ces 5 classes de lipides n’a été observée pour les traitements utilisés dans cette étude. Enfin, nous avons appliqué la méthode mise au point dans cette thèse à une classe de molécules prometteuses :les polyphénols. Une approche globale s’avère particulièrement intéressante pour ces composés étant donné qu’ils présentent des mécanismes anticancéreux multiples et complexes. Nous avons comparé 3 molécules naturelles en phase clinique pour le traitement de certains cancers et 3 molécules synthétiques présentant une structure très proche. Par notre méthode, nous avons mis en évidence certaines similarités et différences de ces 6 molécules en termes d’effets globaux sur les cellules. En conclusions, nous avons développé un outil objectif de classification pour les molécules anticancéreuses potentielles, basée sur le mécanisme global des composés. Appliquée à plus large échelle, cette méthode pourrait constituer une première étape permettant de sélectionner les molécules avec un mode d’action original.
Doctorat en Sciences agronomiques et ingénierie biologique
info:eu-repo/semantics/nonPublished

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Dohe, Susanne [Verfasser], and M. [Akademischer Betreuer] Olzmann. "Measurements of atmospheric CO2 columns using ground-based FTIR spectra / Susanne Dohe. Betreuer: M. Olzmann." Karlsruhe : KIT-Bibliothek, 2013. http://d-nb.info/1047383500/34.

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Arshad, Khubaib, and Muhammad Mujahid. "Biodegradation of Textile Materials." Thesis, Högskolan i Borås, Institutionen Textilhögskolan, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:hb:diva-20862.

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In this research work different textile materials were buried in soil and their biodegrading pattern will be studied after different specific period of times.
Program: Master Programme in Textile Technology
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Ibrahim, Amr, and University of Lethbridge Faculty of Arts and Science. "Spectroscopic study of channel spectra phenomena in the synchrotron-based FTIR spectrometer at the Canadian Light Source." Thesis, Lethbridge, Alta. : University of Lethbridge, Dept. of Physics and Astronomy, c2010, 2010. http://hdl.handle.net/10133/2638.

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Recently, the high radiance of synchrotron sources was used to enhance FTIR spectrometer performance. However, excessive channel spectra when synchrotron sources are used degrade the quality of retrieved spectral parameters. In the research reported in this thesis, seven different techniques for handling channel spectra were investigated. These techniques were used to reduce channel spectra for a test group of seven samples of CO2 mixed with air recorded using the synchrotron source at the Canadian Light Source. The increases in signal to noise ratio (SNR) of spectra handled with each technique were calculated. SNR results showed that transmission spectra, produced using synthetic background spectra with simulated channel spectra, achieved the highest SNR improvement. However, when the spectra groups were fitted using nonlinear least square fit algorithm, the technique using channel spectra fitting produced the smallest fitting residual. Moreover, the retrieved intensities and air broadening coefficients of 21 spectral lines showed that the spectral fitting technique produced the most accurate values as compared to the HITRAN 2008 database. Although the spectral fitting technique was accurate in retrieving spectral line parameters, applying the technique at wider spectral ranges was less accurate. A modification to the channel spectra fitting technique by performing iterations of channel fitting was introduced to process wider spectral ranges. Carbon dioxide laser band I centred at 961 wavenumber was analyzed using 24 spectra recorded under different experimental conditions. The intensity and air-and self-broadening coefficients were retrieved for 48 spectral lines with average deviations from HITRAN database values of 2.11%, 1.25% and 4.14%, respectively, using the Voigt profile. These average deviations lie within the uncertainty limits listed by the database. The deviation between our results and other results reported in the literature were also examined and it is found to be also within the range of HITRAN uncertainties. The effect of errors in fitting channel spectra parameters was examined and found to be mitigated by the inclusion of channel-free spectra in the multispectral fit.
xiv, 134 leaves : ill. ; 29 cm
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Books on the topic "FTIR Spectra"

1

Analysis of surfactants: Atlas of FTIR spectra with interpretations. Munich: Hanser, 1996.

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1974-, Bhargava Rohit, ed. Liquid chromatography/FTIR microspectroscopy/microwave assisted synthesis. Berlin: Springer, 2003.

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Wiley and Sigma Aldrich. Sigma-Aldrich Library of FTIR Spectra. Wiley & Sons, Limited, John, 2018.

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Hummel, Dietrich O., Astrid Baum, Min Liu, Amerigo Pastura, and Andrea Weber. Analysis of Surfactants: Atlas of Ftir-Spectra With Interpretations. Hanser Gardner Publications, 1996.

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Bhargava, R., and A. Prociak S. -Q. Liquid Chromatography / Ftir Microspectroscopy / Microwave Assisted Synthesis. Springer, 2010.

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Panigrahi, Muktikanta, and Arpan Kumar Nayak. Polyaniline based Composite for Gas Sensors. IOR PRESS, 2021. http://dx.doi.org/10.34256/ioriip212.

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In this research work, we have demonstrated the synthesis, spectroscopic characteristics, thermal behaviour and DC conductivity of a few nanostructured composites, substituted conducting polymers (ICPs) and composites of ICPs. The physical properties of aforementioned composites are significantly changed by the doping with HCl, H2SO4, HNO3, H3PO4, or acrylic acid. The charge transport properties of these polymeric materials have been studied in detail because of their potential application in gas sensors. In the current work, varieties of conducting polymer based materials such as PANI-ES/Cloisite 20A nanostructured composite, acrylic acid (AA) doped PANI polymer, N-substituted conducting polyaniline polymer, DL−PLA/PANI-ES composites, poly methyl methacrylate (PMMA) based polyaniline composite, and inorganic acid doped polyaniline are sucessfuly synthesized using aniline/aniline hydrochloride as precursors in acidic medium. Particularly, AA based synthesised PANI polymer was found with higher solubility The spectroscopic, thermal stability, enthalpy of fusion, room temperature DC conductivity and temperature dependent DC conductivity measurements with and without magnetic was carried out with as-synthesized materials. The FTR/ATR−FTIR spectra indicated the presence of different functional groups in the as-prepared composite materials. The UV−Visible absorption spectroscopic analysis showed the presence of polaron band suggesting PANI-ES form. The Room temperature DC conductivity, temperature variation DC conductivity (in presence and absence of magnetic field), and magnetoresistance (MR) of as-prepared conducting polyaniline based were analysed. The highest room temperature DC conductivity value was obtained from H2SO4 doped based composite materials and all prepared conductive composites were followed ohms law. The low temperature DC conductivity was carried out in order to study the semiconducting nature of prepared materials. The Mott type VRH model was found to be well fitted the conductivity data and described the density of states at the Fermi level which is constant in this temperature range. From MR plots, a negative MR was observed, which described the quantum interference effect on hopping conduction. We discuss different gas analytes i.e., NO2, LPG, H2, NH3, CH4, and CO of conducting polymer based materials.
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(Contributor), R. Bhargava, D. Bogdal (Contributor), T. Chang (Contributor), D. Hunkeler (Contributor), J. L. Koenig (Contributor), T. Macko (Contributor), P. Penczek (Contributor), J. Pielichowski (Contributor), A. Prociak (Contributor), and S. Q. Wang (Contributor), eds. Liquid Chromatography / FTIR Microspectroscopy / Microwave Assisted Synthesis (Advances in Polymer Science). Springer, 2004.

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Book chapters on the topic "FTIR Spectra"

1

Tsyganenko, N. M., A. A. Tsyganenko, C. Picand, J. Travert, and G. Novel. "FTIR Spectra of Vacuum-Dried Films of Bacteria." In Spectroscopy of Biological Molecules, 513–14. Dordrecht: Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-0371-8_236.

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Krasnokutski, S. A., A. Yu Ivanov, G. G. Sheina, and Yu P. Blagoi. "FTIR spectra of monomeric adenosine isolated in the low temperature Ar matrices." In Spectroscopy of Biological Molecules: New Directions, 263–64. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4479-7_115.

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Blackler, M. J., C. W. Wharton, and M. P. Weir. "The Effect of Ligand Binding on the FTIR Spectra of Serine Proteinase Enzymes." In Spectroscopy of Biological Molecules, 155–56. Dordrecht: Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-0371-8_71.

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Abidi, Noureddine. "Sample Preparation, Data Acquisition, Spectral Data Processing and Analysis." In FTIR Microspectroscopy, 125–28. Cham: Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-84426-4_8.

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Koba, R., J. R. Monkowski, and R. E. Tressler. "The Hygroscopic Behavior of SiO2 and SixOyClz Thin Films on Si Using ATR FTIR Spectra." In Advances in Materials Characterization II, 301–13. Boston, MA: Springer US, 1985. http://dx.doi.org/10.1007/978-1-4615-9439-0_23.

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Hernandez, B., G. Vergoten, A. Hernanz, and R. Navarro. "FTIR AND FT-Raman Spectra of ara-AMP, Assignment of Normal Modes from AB Initio HF/6-31G ** Force Field." In Spectroscopy of Biological Molecules: Modern Trends, 227–28. Dordrecht: Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-011-5622-6_100.

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Hellwig, P., C. Ostermeier, B. Ludwig, H. Michel, and W. Mäntele. "Electrochemically Induced FTIR Difference Spectra Show Protonation of ASP and GLU Side Chains of the Cytochrome C Oxidase from Paracoccus Denitrificans." In Spectroscopy of Biological Molecules: Modern Trends, 197–98. Dordrecht: Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-011-5622-6_89.

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Hastings, Gary, and K. M. Priyangika Bandaranayake. "Quinone Anion Bands in A1 −/A1 FTIR Difference Spectra Investigated Using Photosystem I Particles with Specifically Labeled Naphthoquinones Incorporated into the A1 Binding Site." In Photosynthesis. Energy from the Sun, 73–76. Dordrecht: Springer Netherlands, 2008. http://dx.doi.org/10.1007/978-1-4020-6709-9_17.

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Shimoda, Haruhisa, and Toshihiro Ogawa. "Development of a FTIR Sounder — IMG." In High Spectral Resolution Infrared Remote Sensing for Earth’s Weather and Climate Studies, 37–59. Berlin, Heidelberg: Springer Berlin Heidelberg, 1993. http://dx.doi.org/10.1007/978-3-642-84599-4_4.

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Süss, Björn, and Holger Dau. "The Photosynthetic Mn Complex in Its Reaction Cycle: An Attempt to Obtain Pure FTIR Difference Spectra for the Four Transitions Between Semi-Stable S-States and for QB Redox Transitions." In Photosynthesis. Energy from the Sun, 509–12. Dordrecht: Springer Netherlands, 2008. http://dx.doi.org/10.1007/978-1-4020-6709-9_115.

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Conference papers on the topic "FTIR Spectra"

1

Lipinska-Kalita, Krystyna E., and Leonard M. Proniewicz. "FTIR Spectra Of Amorphous Silicates." In Intl Conf on Fourier and Computerized Infrared Spectroscopy, edited by David G. Cameron. SPIE, 1989. http://dx.doi.org/10.1117/12.969442.

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Michaelian, K. H., and W. I. Friesen. "Resolution Enhancement of Photoacoustic FTIR Spectra." In 1985 International Conference on Fourier and Computerized Infrared Spectroscopy, edited by David G. Cameron and Jeannette G. Grasselli. SPIE, 1985. http://dx.doi.org/10.1117/12.970799.

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Toon, Geoffrey C., Debra Wunch, and Paul Wennberg. "Correction of Ghosts in FTIR spectra." In Fourier Transform Spectroscopy. Washington, D.C.: OSA, 2015. http://dx.doi.org/10.1364/fts.2015.fw3a.6.

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Andrews, Lester. "Matrix FTIR spectroscopy of transient species." In OSA Annual Meeting. Washington, D.C.: Optica Publishing Group, 1989. http://dx.doi.org/10.1364/oam.1989.wi1.

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Matrix studies featuring the FTIR instrumental advantages of resolution and sensitivity for a finite amount of time are described. Ammonia clusters have a complicated spectrum in the N–H stretching region. One antisymmetric and two symmetric stretching modes in the dimer verify an asymmetric cyclic dimer structure.1 Chlorine isotopic splittings have been resolved for the four H/D substituted (HC1)3 species, which confirm the cluster stoichiometry and triangular structure.2 The ammonia/hydrogen cyanide system reveals 1:1 and 1:2 complexes, which are identified from their FTIR spectra and characterized by comparison to similar complexes.3 The ozone/hydrogen fluoride system gives the O3–HF complex, and mixed oxygen isotopic spectra show inequivalent terminal oxygen atoms.4 The symmetrical PH3–O3 complex photolyzes to give an asymmetric HOPO2 species based on mixed isotopic spectra.5
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Hatzikraniotis, E., Th Hassapis, Th Kyratsi, K. M. Paraskevopoulos, and M. G. Kanatzidis. "FTIR Reflectivity spectra of Thermoelectric K2Sb8Se13 crystals." In 2006 25th International Conference on Thermoelectrics. IEEE, 2006. http://dx.doi.org/10.1109/ict.2006.331379.

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Woods, R., Samuel Wood, Karel Vávra, Stepan Urban, Houston Smith, Andrew Owen, Vanessa Orr, et al. "COMBINED MILLIMETER WAVE AND FTIR SPECTRA OF DN3." In 2022 International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2022. http://dx.doi.org/10.15278/isms.2022.rm11.

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Xu, Li-Hong, and R. M. Lees. "FTIR Spectra and Torsion-Vibration Coupling in 13CD3OH." In High Resolution Spectroscopy. Washington, D.C.: Optica Publishing Group, 1993. http://dx.doi.org/10.1364/hrs.1993.pd5.

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Methanol is one of the simplest molecule capable of large amplitude torsional motion. This couples with the vibrational motions and has significant effects on the infrared spectrum, illustrated at low resolution in Fig. 1 for the 13CD3OH isotopomer in the 950-1450 cm-1 region. The complex torsion-vibration energy structure of 13CD3OH is shown in Fig. 2. Level crossings occur among a variety of states giving numerous Fermi and Coriolis interactions. Thus, methanol offers a good test platform for the study of intramolecular vibrational relaxation (IVR) with torsional effects. Furthermore, the ready availability of different isotopomers allows us to seek insight into individual torsion-vibration interaction mechanisms through the substantial changes in symmetry coordinate mixing and vibrational interaction which occur upon isotopic substitution. So far, different bands of 13CH3OH, CH318OH, CD3OH and 13CD3OH as well as the normal 12CH316OH species have all been studied by several groups around the world.1-7
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Webb, John D., Karl R. Loos, Stuart A. Reid, Joanna I. Hughes, and S. Williamson. "Matching of high-resolution water-vapor spectra with open path FTIR field spectra." In Optical Sensing for Environmental and Process Monitoring, edited by Orman A. Simpson. SPIE, 1995. http://dx.doi.org/10.1117/12.210816.

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Peñaranda, Francisco, Fernando López-Mir, Valery Naranjo, Jesús Angulo, Lena Kastl, and Juergen Schnekenburger. "New Spectral Representation and Dissimilarity Measures Assessment for FTIR-spectra using Unsupervised Classification." In International Conference on Bio-inspired Systems and Signal Processing. SCITEPRESS - Science and and Technology Publications, 2015. http://dx.doi.org/10.5220/0005188001720177.

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Milz, Mathias, and Thomas von Clarmann. "Automated quality control of scene and residual FTIR spectra." In Industrial Lasers and Inspection (EUROPTO Series), edited by Michel R. Carleer, Moira Hilton, Torsten Lamp, Rainer Reuter, George M. Russwurm, Klaus Schaefer, Konradin Weber, Klaus C. H. Weitkamp, Jean-Pierre Wolf, and Ljuba Woppowa. SPIE, 1999. http://dx.doi.org/10.1117/12.364204.

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Reports on the topic "FTIR Spectra"

1

Michaelian, K. H., and W. I. Friesen. Resolution enhancement of photoacoustic FTIR spectra. Natural Resources Canada/ESS/Scientific and Technical Publishing Services, 1985. http://dx.doi.org/10.4095/304862.

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2

Friesen, W. I., and K. H. Michaelian. Fourier deconvolution of photoacoustic FTIR spectra. Natural Resources Canada/ESS/Scientific and Technical Publishing Services, 1986. http://dx.doi.org/10.4095/304887.

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Zwinkels, J. C., J. C. Donini, and K. H. Michaelian. Photoacoustic and diffuse reflectance FTIR spectra of Kaolinite. Natural Resources Canada/ESS/Scientific and Technical Publishing Services, 1985. http://dx.doi.org/10.4095/304863.

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4

Armstrong, Derek Elswick. Mathematical Formulation used by MATLAB Code to Convert FTIR Interferograms to Calibrated Spectra. Office of Scientific and Technical Information (OSTI), July 2016. http://dx.doi.org/10.2172/1291184.

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Tomasko, Maria S. Evaluating open-path FTIR spectrometer data using different quantification methods, libraries, and background spectra obtained under varying environmental conditions. Office of Scientific and Technical Information (OSTI), January 1995. http://dx.doi.org/10.2172/587725.

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[High spectral resolution FTIR observations for the ARM program: Continued development, evaluation and analysis]. Office of Scientific and Technical Information (OSTI), December 1993. http://dx.doi.org/10.2172/10105871.

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