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Sample records for infrared ft-ir spectroscopy

  1. Application of Fourier transform infrared (FT-IR) spectroscopy in determination of microalgal compositions.

    Science.gov (United States)

    Meng, Yingying; Yao, Changhong; Xue, Song; Yang, Haibo

    2014-01-01

    Fourier transform infrared spectroscopy (FT-IR) was applied in algal strain screening and monitoring cell composition dynamics in a marine microalga Isochrysis zhangjiangensis during algal cultivation. The content of lipid, carbohydrate and protein of samples determined by traditional methods had validated the accuracy of FT-IR method. For algal screening, the band absorption ratios of lipid/amide I and carbo/amide I from FT-IR measurements allowed for the selection of Isochrysis sp. and Tetraselmis subcordiformis as the most potential lipid and carbohydrate producers, respectively. The cell composition dynamics of I. zhangjiangensis measured by FT-IR revealed the diversion of carbon allocation from protein to carbohydrate and neutral lipid when nitrogen-replete cells were subjected to nitrogen limitation. The carbo/amide I band absorption ratio had also been demonstrated to depict physiological status under nutrient stress in T. subcordiformis. FT-IR serves as a tool for the simultaneous measurement of lipid, carbohydrate, and protein content in cell. Copyright © 2013 Elsevier Ltd. All rights reserved.

  2. Assessment of Azithromycin in Pharmaceutical Formulation by Fourier-transform Infrared (FT-IR Transmission Spectroscopy

    Directory of Open Access Journals (Sweden)

    Muhammad Ali Mallah

    2011-12-01

    Full Text Available A simple, rapid and economical method for azithromycin quantification in solid tablet and capsule formulations has been developed by applying Fourier-transform Infrared (FT-IR transmission spectroscopy for regular quality monitoring. The newly developed method avoids the sample preparation, except grinding for pellet formation and does not involve consumption of any solvent as it absolutely eliminates the need of extraction. KBr pellets were employed for the appraisal of azithromycin while acquiring spectra of standards as well as samples on FT-IR. By selecting the FT-IR carbonyl band (C=O in the region 1,744–1,709 cm−1 the calibration model was developed based on simple Beer’s law. The excellent regression coefficient (R2 0.999 was accomplished for calibration set having standard error of calibration equal to 0.01 mg. The current work exposes that transmission FT-IR spectroscopy can definitely be applied to determine the exact amount of azithromycin to control the processing and quality of solid formulations with reduced cost and short analysis time.

  3. Identification and characterization of salmonella serotypes using DNA spectral characteristics by fourier transform infrared (FT-IR) spectroscopy

    Science.gov (United States)

    Analysis of DNA samples of Salmonella serotypes (Salmonella Typhimurium, Salmonella Enteritidis, Salmonella Infantis, Salmonella Heidelberg and Salmonella Kentucky) were performed using Fourier transform infrared spectroscopy (FT-IR) spectrometer by placing directly in contact with a diamond attenua...

  4. Monitoring wine aging with Fourier transform infrared spectroscopy (FT-IR

    Directory of Open Access Journals (Sweden)

    Basalekou Marianthi

    2015-01-01

    Full Text Available Oak wood has commonly been used in wine aging but recently other wood types such as Acacia and Chestnut, have attracted the interest of the researchers due to their possible positive contribution to wine quality. However, only the use of oak and chestnut woods is approved by the International Enological Codex of the International Organisation of Vine and Wine. In this study Fourier Transform (FT-mid-infrared spectroscopy combined with Discriminant Analysis was used to differentiate wines aged in barrels made from French oak, American oak, Acacia and Chestnut and in tanks with oak chips, over a period of 12 months. Two red (Mandilaria, Kotsifali and two white (Vilana, Dafni native Greek grape varieties where used to produce four wines. The Fourier Transform Infrared (FT-IR spectra of the samples were recorded on a Zinc Selenide (ZnSe window after incubation at 40 °C for 30 min. A complete differentiation of the samples according to both the type of wood used and the contact time was achieved based on their FT-IR spectra.

  5. Detection and classification of salmonella serotypes using spectral signatures collected by fourier transform infrared (FT-IR) spectroscopy

    Science.gov (United States)

    Spectral signatures of Salmonella serotypes namely Salmonella Typhimurium, Salmonella Enteritidis, Salmonella Infantis, Salmonella Heidelberg and Salmonella Kentucky were collected using Fourier transform infrared spectroscopy (FT-IR). About 5-10 µL of Salmonella suspensions with concentrations of 1...

  6. Forensic Hair Differentiation Using Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) Spectroscopy.

    Science.gov (United States)

    Manheim, Jeremy; Doty, Kyle C; McLaughlin, Gregory; Lednev, Igor K

    2016-07-01

    Hair and fibers are common forms of trace evidence found at crime scenes. The current methodology of microscopic examination of potential hair evidence is absent of statistical measures of performance, and examiner results for identification can be subjective. Here, attenuated total reflection (ATR) Fourier transform-infrared (FT-IR) spectroscopy was used to analyze synthetic fibers and natural hairs of human, cat, and dog origin. Chemometric analysis was used to differentiate hair spectra from the three different species, and to predict unknown hairs to their proper species class, with a high degree of certainty. A species-specific partial least squares discriminant analysis (PLSDA) model was constructed to discriminate human hair from cat and dog hairs. This model was successful in distinguishing between the three classes and, more importantly, all human samples were correctly predicted as human. An external validation resulted in zero false positive and false negative assignments for the human class. From a forensic perspective, this technique would be complementary to microscopic hair examination, and in no way replace it. As such, this methodology is able to provide a statistical measure of confidence to the identification of a sample of human, cat, and dog hair, which was called for in the 2009 National Academy of Sciences report. More importantly, this approach is non-destructive, rapid, can provide reliable results, and requires no sample preparation, making it of ample importance to the field of forensic science. © The Author(s) 2016.

  7. Application of fourier-transform infrared (ft-ir) spectroscopy for determination of total phenolics of freeze dried lemon juices

    International Nuclear Information System (INIS)

    Sherazi, S.T.H.; Bhutto, A.A.; Mehesar, S.A.

    2017-01-01

    A cost effective and environmentally safe analytical method for rapid assessment of total phenolic content (TPC) in freeze dried lemon juice samples was developed using transmission Fourier-transform infrared spectroscopy (FT-IR) in conjunction with chemometric techniques. Two types of calibrations i.e. simple Beer's law and partial least square (PLS) were applied to investigate most accurate calibration model based on region from1420 to 1330 cm-1. The better analytical performance was obtained by PLS technique coefficient of determination (R2), root mean square error of calibration (RMSEC) with the value of 0.999 and 0.00864, respectively. The results of TPC in freeze dried lemon juice samples obtained by transmission FT-IR were compared with TPC observed by Folin-Ciocalteu (FC) assay and found to be comparable. Outcomes of the present study indicate that transmission FT-IR spectroscopic approach could be used as an alternative approach in place of Folin-Ciocalteu (FC) assay which is expensive and time-consuming conventional chemical methods for determination of the total phenolic content of lemon fruits. (author)

  8. Chemical profiling and adulteration screening of Aquilariae Lignum Resinatum by Fourier transform infrared (FT-IR) spectroscopy and two-dimensional correlation infrared (2D-IR) spectroscopy

    Science.gov (United States)

    Qu, Lei; Chen, Jian-bo; Zhang, Gui-Jun; Sun, Su-qin; Zheng, Jing

    2017-03-01

    As a kind of expensive perfume and valuable herb, Aquilariae Lignum Resinatum (ALR) is often adulterated for economic motivations. In this research, Fourier transform infrared (FT-IR) spectroscopy is employed to establish a simple and quick method for the adulteration screening of ALR. First, the principal chemical constituents of ALR are characterized by FT-IR spectroscopy at room temperature and two-dimensional correlation infrared (2D-IR) spectroscopy with thermal perturbation. Besides the common cellulose and lignin compounds, a certain amount of resin is the characteristic constituent of ALR. Synchronous and asynchronous 2D-IR spectra indicate that the resin (an unstable secondary metabolite) is more sensitive than cellulose and lignin (stable structural constituents) to the thermal perturbation. Using a certified ALR sample as the reference, the infrared spectral correlation threshold is determined by 30 authentic samples and 6 adulterated samples. The spectral correlation coefficient of an authentic ALR sample to the standard reference should be not less than 0.9886 (p = 0.01). Three commercial adulterated ALR samples are identified by the correlation threshold. Further interpretation of the infrared spectra of the adulterated samples indicates the common adulterating methods - counterfeiting with other kind of wood, adding ingredient such as sand to increase the weight, and adding the cheap resin such as rosin to increase the content of resin compounds. Results of this research prove that FT-IR spectroscopy can be used as a simple and accurate quality control method of ALR.

  9. Differentiation of Body Fluid Stains on Fabrics Using External Reflection Fourier Transform Infrared Spectroscopy (FT-IR) and Chemometrics.

    Science.gov (United States)

    Zapata, Félix; de la Ossa, Ma Ángeles Fernández; García-Ruiz, Carmen

    2016-04-01

    Body fluids are evidence of great forensic interest due to the DNA extracted from them, which allows genetic identification of people. This study focuses on the discrimination among semen, vaginal fluid, and urine stains (main fluids in sexual crimes) placed on different colored cotton fabrics by external reflection Fourier transform infrared spectroscopy (FT-IR) combined with chemometrics. Semen-vaginal fluid mixtures and potential false positive substances commonly found in daily life such as soaps, milk, juices, and lotions were also studied. Results demonstrated that the IR spectral signature obtained for each body fluid allowed its identification and the correct classification of unknown stains by means of principal component analysis (PCA) and soft independent modeling of class analogy (SIMCA). Interestingly, results proved that these IR spectra did not show any bands due to the color of the fabric and no substance of those present in daily life which were analyzed, provided a false positive. © The Author(s) 2016.

  10. Biochemical applications of FT-IR spectroscopy

    NARCIS (Netherlands)

    Pistorius, A.M.A.

    1996-01-01

    This thesis describes the use of (FT-)IR spectroscopy in general biochemical research. In chapter 3, IR spectroscopy is used in the quantitation of residual detergent after reconstitution of an integral membrane protein in a pre-defined lipid matrix. This chapter discusses the choice of the

  11. Chemical profiling and adulteration screening of Aquilariae Lignum Resinatum by Fourier transform infrared (FT-IR) spectroscopy and two-dimensional correlation infrared (2D-IR) spectroscopy.

    Science.gov (United States)

    Qu, Lei; Chen, Jian-Bo; Zhang, Gui-Jun; Sun, Su-Qin; Zheng, Jing

    2017-03-05

    As a kind of expensive perfume and valuable herb, Aquilariae Lignum Resinatum (ALR) is often adulterated for economic motivations. In this research, Fourier transform infrared (FT-IR) spectroscopy is employed to establish a simple and quick method for the adulteration screening of ALR. First, the principal chemical constituents of ALR are characterized by FT-IR spectroscopy at room temperature and two-dimensional correlation infrared (2D-IR) spectroscopy with thermal perturbation. Besides the common cellulose and lignin compounds, a certain amount of resin is the characteristic constituent of ALR. Synchronous and asynchronous 2D-IR spectra indicate that the resin (an unstable secondary metabolite) is more sensitive than cellulose and lignin (stable structural constituents) to the thermal perturbation. Using a certified ALR sample as the reference, the infrared spectral correlation threshold is determined by 30 authentic samples and 6 adulterated samples. The spectral correlation coefficient of an authentic ALR sample to the standard reference should be not less than 0.9886 (p=0.01). Three commercial adulterated ALR samples are identified by the correlation threshold. Further interpretation of the infrared spectra of the adulterated samples indicates the common adulterating methods - counterfeiting with other kind of wood, adding ingredient such as sand to increase the weight, and adding the cheap resin such as rosin to increase the content of resin compounds. Results of this research prove that FT-IR spectroscopy can be used as a simple and accurate quality control method of ALR. Copyright © 2016 Elsevier B.V. All rights reserved.

  12. The applicability of Fourier transform infrared (FT-IR) spectroscopy in waste management

    International Nuclear Information System (INIS)

    Smidt, Ena; Meissl, Katharina

    2007-01-01

    State and stability or reactivity of waste materials are important properties that must be determined to obtain information about the future behavior and the emission potential of the materials. Different chemical and biological parameters are used to describe the stage of organic matter in waste materials. Fourier transform infrared spectroscopy provides information about the chemistry of waste materials in a general way. Several indicator bands that are referred to functional groups represent components or metabolic products. Their presence and intensity or their absence shed light on the phase of degradation or stabilization. The rapid assessment of the stage of organic matter decomposition is a very important field of application. Therefore, infrared spectroscopy is an appropriate tool for process and quality control, for the assessment of abandoned landfills and for checking of the successful landfill remediation. A wide range of applications are presented in this study for different waste materials. Progressing stages of a typical yard/kitchen waste composting process are shown. The fate of anaerobically 'stabilized' leftovers in a subsequent liquid aerobic process is revealed by spectroscopic characteristics. A compost that underwent the biological stabilization process is distinguished from a 'substrate' that comprises immature biogenic waste mixed with mineral compounds. Infrared spectra of freeze-dried leachate from untreated and aerated landfill material prove the effect of the aerobic treatment during 10 weeks in laboratory-scale experiments

  13. Application of Fourier-transform infrared (FT-IR) spectroscopy for simple and easy determination of chylomicron-triglyceride and very low density lipoprotein-triglyceride.

    Science.gov (United States)

    Sato, Kenichi; Seimiya, Masanori; Kodera, Yoshio; Kitamura, Akihide; Nomura, Fumio

    2010-02-01

    Fourier-transform infrared (FT-IR) spectroscopy is a simple and reagent-free physicochemical analysis method, and is a potential alternative to more time-consuming and labor-intensive procedures. In this study, we aimed to use FT-IR spectroscopy to determine serum concentrations of chylomicron-triglyceride (TG) and very low density lipoprotein (VLDL)-TG. We analyzed a chylomicron fraction and VLDL fraction, which had been obtained by ultracentrifugation, to search for wavelengths to designate to each fraction. Then, partial least square (PLS) calibrations were developed using a training set of samples, for which TG concentrations had been determined by conventional procedures. Validation was conducted with another set of samples using the PLS model to predict serum TG concentrations on the basis of the samples' IR spectra. We analyzed a total of 150 samples. Serum concentrations of chylomicron-TG and VLDL-TG estimated by FT-IR spectroscopy agreed well with those obtained by the reference method (r=0.97 for both lipoprotein fractions). FT-IR spectrometric analysis required 15mul of serum and was completed within 1min. Serum chylomicron-TG and VLDL-TG concentrations can be determined with FT-IR spectroscopy. This rapid and simple test may have a great impact on the management of patients with dyslipidemia. Copyright 2009. Published by Elsevier B.V.

  14. Classification and structural analysis of live and dead salmonella cells using fourier transform infrared (FT-IR) spectroscopy and principle component analysis (PCA)

    Science.gov (United States)

    Fourier Transform Infrared Spectroscopy (FT-IR) was used to detect Salmonella typhimurium and Salmonella enteritidis foodborne bacteria and distinguish between live and dead cells of both serotypes. Bacteria were loaded individually on the ZnSe Attenuated Total Reflection (ATR) crystal surface and s...

  15. Optical Determination of Lead Chrome Green in Green Tea by Fourier Transform Infrared (FT-IR Transmission Spectroscopy.

    Directory of Open Access Journals (Sweden)

    Xiaoli Li

    Full Text Available The potential of Fourier transform infrared (FT-IR transmission spectroscopy for determination of lead chrome green in green tea was investigated based on chemometric methods. Firstly, the qualitative analysis of lead chrome green in tea was performed based on partial least squares discriminant analysis (PLS-DA, and the correct rate of classification was 100%. And then, a hybrid method of interval partial least squares (iPLS regression and successive projections algorithm (SPA was proposed to select characteristic wavenumbers for the quantitative analysis of lead chrome green in green tea, and 19 wavenumbers were obtained finally. Among these wavenumbers, 1384 (C = C, 1456, 1438, 1419(C = N, and 1506 (CNH cm-1 were the characteristic wavenumbers of lead chrome green. Then, these 19 wavenumbers were used to build determination models. The best model was achieved by least squares support vector machine (LS-SVMalgorithm with high coefficient of determination and low root-mean square error of prediction set (R2p = 0.864 and RMSEP = 0.291. All these results indicated the feasibility of IR spectra for detecting lead chrome green in green tea.

  16. Differentiation between probiotic and wild-type Bacillus cereus isolates by antibiotic susceptibility test and Fourier transform infrared spectroscopy (FT-IR).

    Science.gov (United States)

    Mietke, Henriette; Beer, W; Schleif, Julia; Schabert, G; Reissbrodt, R

    2010-05-30

    Animal feed often contains probiotic Bacillus strains used as feed additives. Spores of the non-pathogenic B. cereus var. toyoi (product name Toyocerin) are used. Distinguishing between toxic wild-type Bacillus cereus strains and this probiotic strain is essential for evaluating the quality and risk of feed. Bacillus cereus CIP 5832 (product name Paciflor was used as probiotic strain until 2001. The properties of the two probiotic strains are quite similar. Differentiating between probiotic strains and wild-type B. cereus strains is not easy. ss-lactam antibiotics such as penicillin and cefamandole exhibit an inhibition zone in the agar diffusion test of probiotic B. cereus strains which are not seen for wild-type strains. Therefore, performing the agar diffusion test first may make sense before FT-IR testing. When randomly checking these strains by Fourier transform infrared spectroscopy (FT-IR), the probiotic B. cereus strains were separated from wild-type B. cereus/B. thuringiensis/B. mycoides/B. weihenstephanensis strains by means of hierarchical cluster analysis. The discriminatory information was contained in the spectral windows 3000-2800 cm(-1) ("fatty acid region"), 1200-900 cm(-1) ("carbohydrate region") and 900-700 cm(-1) ("fingerprint region"). It is concluded that FT-IR spectroscopy can be used for the rapid quality control and risk analysis of animal feed containing probiotic B. cereus strains. (c) 2010 Elsevier B.V. All rights reserved.

  17. Fourier Transform Infrared Spectroscopy (FT-IR) and Simple Algorithm Analysis for Rapid and Non-Destructive Assessment of Developmental Cotton Fibers.

    Science.gov (United States)

    Liu, Yongliang; Kim, Hee-Jin

    2017-06-22

    With cotton fiber growth or maturation, cellulose content in cotton fibers markedly increases. Traditional chemical methods have been developed to determine cellulose content, but it is time-consuming and labor-intensive, mostly owing to the slow hydrolysis process of fiber cellulose components. As one approach, the attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy technique has also been utilized to monitor cotton cellulose formation, by implementing various spectral interpretation strategies of both multivariate principal component analysis (PCA) and 1-, 2- or 3-band/-variable intensity or intensity ratios. The main objective of this study was to compare the correlations between cellulose content determined by chemical analysis and ATR FT-IR spectral indices acquired by the reported procedures, among developmental Texas Marker-1 (TM-1) and immature fiber ( im ) mutant cotton fibers. It was observed that the R value, CI IR , and the integrated intensity of the 895 cm -1 band exhibited strong and linear relationships with cellulose content. The results have demonstrated the suitability and utility of ATR FT-IR spectroscopy, combined with a simple algorithm analysis, in assessing cotton fiber cellulose content, maturity, and crystallinity in a manner which is rapid, routine, and non-destructive.

  18. Identification of Quercus agrifolia (coast live oak resistant to the invasive pathogen Phytophthora ramorum in native stands using Fourier-transform infrared (FT-IR spectroscopy

    Directory of Open Access Journals (Sweden)

    Anna Olivia Conrad

    2014-10-01

    Full Text Available Over the last two decades coast live oak (CLO dominance in many California coastal ecosystems has been threatened by the alien invasive pathogen Phytophthora ramorum, the causal agent of sudden oak death. In spite of high infection and mortality rates in some areas, the presence of apparently resistant trees has been observed, including trees that become infected but recover over time. However, identifying resistant trees based on recovery alone can take many years. The objective of this study was to determine if Fourier-transform infrared (FT-IR spectroscopy, a chemical fingerprinting technique, can be used to identify CLO resistant to P. ramorum prior to infection. Soft independent modeling of class analogy identified spectral regions that differed between resistant and susceptible trees. Regions most useful for discrimination were associated with carbonyl group vibrations. Additionally, concentrations of two putative phenolic biomarkers of resistance were predicted using partial least squares regression; > 99% of the variation was explained by this analysis. This study demonstrates that chemical fingerprinting can be used to identify resistance in a natural population of forest trees prior to infection with a pathogen. FT-IR spectroscopy may be a useful approach for managing forests impacted by sudden oak death, as well as in other situations where emerging or existing forest pests and diseases are of concern.

  19. Comparative investigation of Fourier transform infrared (FT-IR) spectroscopy and X-ray diffraction (XRD) in the determination of cotton fiber crystallinity.

    Science.gov (United States)

    Liu, Yongliang; Thibodeaux, Devron; Gamble, Gary; Bauer, Philip; VanDerveer, Don

    2012-08-01

    Despite considerable efforts in developing curve-fitting protocols to evaluate the crystallinity index (CI) from X-ray diffraction (XRD) measurements, in its present state XRD can only provide a qualitative or semi-quantitative assessment of the amounts of crystalline or amorphous fraction in a sample. The greatest barrier to establishing quantitative XRD is the lack of appropriate cellulose standards, which are needed to calibrate the XRD measurements. In practice, samples with known CI are very difficult to prepare or determine. In a previous study, we reported the development of a simple algorithm for determining fiber crystallinity information from Fourier transform infrared (FT-IR) spectroscopy. Hence, in this study we not only compared the fiber crystallinity information between FT-IR and XRD measurements, by developing a simple XRD algorithm in place of a time-consuming and subjective curve-fitting process, but we also suggested a direct way of determining cotton cellulose CI by calibrating XRD with the use of CI(IR) as references.

  20. On the Use of Fourier Transform Infrared (FT-IR) Spectroscopy and Synthetic Calibration Spectra to Quantify Gas Concentrations in a Fischer-Tropsch Catalyst System

    Science.gov (United States)

    Ferguson, Frank T.; Johnson, Natasha M.; Nuth, Joseph A., III

    2015-01-01

    One possible origin of prebiotic organic material is that these compounds were formed via Fischer-Tropsch-type (FTT) reactions of carbon monoxide and hydrogen on silicate and oxide grains in the warm, inner-solar nebula. To investigate this possibility, an experimental system has been built in which the catalytic efficiency of different grain-analog materials can be tested. During such runs, the gas phase above these grain analogs is sampled using Fourier transform infrared (FT-IR) spectroscopy. To provide quantitative estimates of the concentration of these gases, a technique in which high-resolution spectra of the gases are calculated using the high-resolution transmission molecular absorption (HITRAN) database is used. Next, these spectra are processed via a method that mimics the processes giving rise to the instrumental line shape of the FT-IR spectrometer, including apodization, self-apodization, and broadening due to the finite resolution. The result is a very close match between the measured and computed spectra. This technique was tested using four major gases found in the FTT reactions: carbon monoxide, methane, carbon dioxide, and water. For the ranges typical of the FTT reactions, the carbon monoxide results were found to be accurate to within 5% and the remaining gases accurate to within 10%. These spectra can then be used to generate synthetic calibration data, allowing the rapid computation of the gas concentrations in the FTT experiments.

  1. Investigation of the Cross-Section Stratifications of Icons Using Micro-Raman and Micro-Fourier Transform Infrared (FT-IR) Spectroscopy.

    Science.gov (United States)

    Lazidou, Dimitra; Lampakis, Dimitrios; Karapanagiotis, Ioannis; Panayiotou, Costas

    2018-01-01

    The cross-section stratifications of samples, which were removed from six icons, are studied using optical microscopy, micro-Raman spectroscopy, and micro-Fourier transform infrared (FT-IR) spectroscopy. The icons, dated from the 14th to 19th centuries, are prominent examples of Byzantine painting art and are attributed to different artistic workshops of ​​northern Greece. The following materials are identified in the cross-sections of the icon samples using micro-Raman spectroscopy: anhydrite; calcite; carbon black; chrome yellow; cinnabar; gypsum; lead white; minium; orpiment; Prussian blue; red ochre; yellow ochre; and a paint of organic origin which can be either indigo ( Indigofera tinctoria L. and others) or woad ( Isatis tinctoria L.). The same samples are investigated using micro-FT-IR which leads to the following identifications: calcite; calcium oxalates; chrome yellow; gypsum; kaolinite; lead carboxylates; lead sulfate (or quartz); lead white; oil; protein; Prussian blue; saponified oil; shellac; silica; and tree resin. The study of the cross-sections of the icon samples reveals the combinations of the aforementioned inorganic and organic materials. Although the icons span over a long period of six centuries, the same stratification comprising gypsum ground layer, paint layers prepared by modified "egg tempera" techniques (proteinaceous materials mixed with oil and resins), and varnish layer is revealed in the investigated samples. Moreover, the presence of three layers of varnishes, one at the top and other two as intermediate layers, in the cross-section analysis of a sample from Virgin and Child provide evidence of later interventions.

  2. Differentiation of Leishmania species by FT-IR spectroscopy

    Science.gov (United States)

    Aguiar, Josafá C.; Mittmann, Josane; Ferreira, Isabelle; Ferreira-Strixino, Juliana; Raniero, Leandro

    2015-05-01

    Leishmaniasis is a parasitic infectious disease caused by protozoa that belong to the genus Leishmania. It is transmitted by the bite of an infected female Sand fly. The disease is endemic in 88 countries Desjeux (2001) [1] (16 developed countries and 72 developing countries) on four continents. In Brazil, epidemiological data show the disease is present in all Brazilian regions, with the highest incidences in the North and Northeast. There are several methods used to diagnose leishmaniasis, but these procedures have many limitations, are time consuming, have low sensitivity, and are expensive. In this context, Fourier Transform Infrared Spectroscopy (FT-IR) analysis has the potential to provide rapid results and may be adapted for a clinical test with high sensitivity and specificity. In this work, FT-IR was used as a tool to investigate the promastigotes of Leishmaniaamazonensis, Leishmaniachagasi, and Leishmaniamajor species. The spectra were analyzed by cluster analysis and deconvolution procedure base on spectra second derivatives. Results: cluster analysis found four specific regions that are able to identify the Leishmania species. The dendrogram representation clearly indicates the heterogeneity among Leishmania species. The band deconvolution done by the curve fitting in these regions quantitatively differentiated the polysaccharides, amide III, phospholipids, proteins, and nucleic acids. L. chagasi and L. major showed a greater biochemistry similarity and have three bands that were not registered in L. amazonensis. The L. amazonensis presented three specific bands that were not recorded in the other two species. It is evident that the FT-IR method is an indispensable tool to discriminate these parasites. The high sensitivity and specificity of this technique opens up the possibilities for further studies about characterization of other microorganisms.

  3. Real time observation of proteolysis with Fourier transform infrared (FT-IR) and UV-circular dichroism spectroscopy: Watching a protease eat a protein

    Science.gov (United States)

    Güler, Günnur; Džafić, Enela; Vorob'ev, Mikhail M.; Vogel, Vitali; Mäntele, Werner

    2011-06-01

    Fourier transform infrared (FT-IR)- and UV-circular dichroism (UV-CD) spectroscopy have been used to study real-time proteolytic digestion of β-lactoglobulin (β-LG) and β-casein (β-CN) by trypsin at various substrate/enzyme ratios in D 2O-buffer at 37 °C. Both techniques confirm that protein substrate looses its secondary structure upon conversion to the peptide fragments. This perturbation alters the backbone of the protein chain resulting in conformational changes and degrading of the intact protein. Precisely, the most significant spectral changes which arise from digestion take place in the amide I and amide II regions. The FT-IR spectra for the degraded β-LG show a decrease around 1634 cm -1, suggesting a decrease of β-sheet structure in the course of hydrolysis. Similarly, the intensity around the 1654 cm -1 band decreases for β-CN digested by trypsin, indicating a reduction in the α-helical part. On the other hand, the intensity around ˜1594 cm -1 and ˜1406 cm -1 increases upon enzymatic breakdown of both substrates, suggesting an increase in the antisymmetric and symmetric stretching modes of free carboxylates, respectively, as released digestion products. Observation of further H/D exchange in the course of digestion manifests the structural opening of the buried groups and accessibility to the core of the substrate. On the basis of the UV-CD spectra recorded for β-LG and β-CN digested by trypsin, the unordered structure increases concomitant with a decrease in the remaining structure, thus, revealing breakdown of the intact protein into smaller fragments. This model study in a closed reaction system may serve as a basis for the much more complex digestion processes in an open reaction system such as the stomach.

  4. Rapid, nondestructive estimation of surface polymer layer thickness using attenuated total reflection fourier transform infrared (ATR FT-IR) spectroscopy and synthetic spectra derived from optical principles.

    Science.gov (United States)

    Weinstock, B André; Guiney, Linda M; Loose, Christopher

    2012-11-01

    We have developed a rapid, nondestructive analytical method that estimates the thickness of a surface polymer layer with high precision but unknown accuracy using a single attenuated total reflection Fourier transform infrared (ATR FT-IR) measurement. Because the method is rapid, nondestructive, and requires no sample preparation, it is ideal as a process analytical technique. Prior to implementation, the ATR FT-IR spectrum of the substrate layer pure component and the ATR FT-IR and real refractive index spectra of the surface layer pure component must be known. From these three input spectra a synthetic mid-infrared spectral matrix of surface layers 0 nm to 10,000 nm thick on substrate is created de novo. A minimum statistical distance match between a process sample's ATR FT-IR spectrum and the synthetic spectral matrix provides the thickness of that sample. We show that this method can be used to successfully estimate the thickness of polysulfobetaine surface modification, a hydrated polymeric surface layer covalently bonded onto a polyetherurethane substrate. A database of 1850 sample spectra was examined. Spectrochemical matrix-effect unknowns, such as the nonuniform and molecularly novel polysulfobetaine-polyetherurethane interface, were found to be minimal. A partial least squares regression analysis of the database spectra versus their thicknesses as calculated by the method described yielded an estimate of precision of ±52 nm.

  5. Characterization of southern yellow pine bark layers by Attenuated Total Reflectance (ATR) and Fourier Transform Infrared (FT-IR) Spectroscopy

    Science.gov (United States)

    Thomas L. Eberhardt

    2009-01-01

    The outer bark (rhytidome) of the southern yellow pines is a complex structure comprised of alternating layers of obliterated phloem and periderm tissues, with the latter comprised of three layers, those being phellem, phellogen, and phelloderm. An attenuated total reflectance (ATR) sampling accessory, coupled with a Fourier transform infrared (FTIR) spectrometer,...

  6. Application of Fourier transform infrared (FT-IR) spectroscopy to the study of the modification of epoxidized sunflower oil by acrylation.

    Science.gov (United States)

    Irinislimane, Ratiba; Belhaneche-Bensemra, Naima

    2012-12-01

    Commercial sunflower oil was epoxidized at the laboratory-scale. The epoxidized sunflower oil (ESFO) was modified following the acrylation reaction. Modification was carried out simultaneously using acrylic acid (AA) and triethylamine (TEA). To optimize the reaction conditions, the effects of four temperatures (40, 60, 80, and 100 °C), the ESFO:AA (100:100) ratio, and 0.2% TEA were investigated. The rate of conversion was analyzed with both FT-IR and titration of the oxirane ring. After that, the temperature with the highest conversion was selected and used throughout for all modification reactions. Then, four ratios (100:100, 100:90, 100:80, and 100:75) of ESFO:AA were analyzed at four different concentrations of TEA (0.2, 0.3, 0.4, and 0.5%) to determine the best estimate for both the ESFO:AA ratio and the catalyst concentration. Conversion rate was analyzed using FT-IR spectroscopy by measuring the concentrations of ester, carbonyl, and alcohol groups. Moreover, oxirane-ring concentration was estimated using the titration method (with gentian violet as indicator) and FT-IR spectroscopy (epoxy ring absorptions at 1270 cm(-1) and 877 cm(-1)). Based on conversion yield, the optimum ESFO:AA ratio corresponds to 100:80; the best temperature reaction was at 60 °C, and the best TEA concentration was 0.2%. The critical amounts of reactants needed to reach maximum conversion were established. The final acid value of the acrylated ESFO after washing (pH = 7) was 2.1 mg potassium hydroxide (KOH)·g(-1). All results show that FT-IR spectroscopy is a simple, low-cost, rapid method for investigating the kinetics of a reaction.

  7. Laser Spark Formamide Decomposition Studied by FT-IR Spectroscopy

    Czech Academy of Sciences Publication Activity Database

    Ferus, Martin; Kubelík, Petr; Civiš, Svatopluk

    2011-01-01

    Roč. 115, č. 44 (2011), s. 12132-12141 ISSN 1089-5639 R&D Projects: GA AV ČR IAA400400705; GA AV ČR IAAX00100903; GA ČR GAP208/10/2302 Institutional research plan: CEZ:AV0Z40400503 Keywords : FT-IR spectroscopy * high-power laser * induced dielectric-breakdown Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.946, year: 2011

  8. Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) Spectroscopy as an Analytical Method to Investigate the Secondary Structure of a Model Protein Embedded in Solid Lipid Matrices.

    Science.gov (United States)

    Zeeshan, Farrukh; Tabbassum, Misbah; Jorgensen, Lene; Medlicott, Natalie J

    2018-02-01

    Protein drugs may encounter conformational perturbations during the formulation processing of lipid-based solid dosage forms. In aqueous protein solutions, attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy can investigate these conformational changes following the subtraction of spectral interference of solvent with protein amide I bands. However, in solid dosage forms, the possible spectral contribution of lipid carriers to protein amide I band may be an obstacle to determine conformational alterations. The objective of this study was to develop an ATR FT-IR spectroscopic method for the analysis of protein secondary structure embedded in solid lipid matrices. Bovine serum albumin (BSA) was chosen as a model protein, while Precirol AT05 (glycerol palmitostearate, melting point 58 ℃) was employed as the model lipid matrix. Bovine serum albumin was incorporated into lipid using physical mixing, melting and mixing, or wet granulation mixing methods. Attenuated total reflection FT-IR spectroscopy and size exclusion chromatography (SEC) were performed for the analysis of BSA secondary structure and its dissolution in aqueous media, respectively. The results showed significant interference of Precirol ATO5 with BSA amide I band which was subtracted up to 90% w/w lipid content to analyze BSA secondary structure. In addition, ATR FT-IR spectroscopy also detected thermally denatured BSA solid alone and in the presence of lipid matrix indicating its suitability for the detection of denatured protein solids in lipid matrices. Despite being in the solid state, conformational changes occurred to BSA upon incorporation into solid lipid matrices. However, the extent of these conformational alterations was found to be dependent on the mixing method employed as indicated by area overlap calculations. For instance, the melting and mixing method imparted negligible effect on BSA secondary structure, whereas the wet granulation mixing method promoted

  9. Study of the deuterated albumin by FT-IR spectroscopy

    International Nuclear Information System (INIS)

    Stoenescu, Daniela; Sahini, V.E.

    2000-01-01

    The albumin is a protein from the soluble or corpuscular protein class, which exists in cells, in dissolved state or in form of a hydrated gel. Proteins are essential constituents beside water, inorganic salts, lipids, carbon hydrates, vitamins, enzymes. The albumin is also a protein soluble in water and in diluted electrolyte solutions (acids, bases and salts). The investigation of the vibration isotopic effect has a great importance both for the diatomic molecules and for the polyatomic molecules. This paper is the first from a series of works which are intended to study the physico-chemical properties of the deuterated albumin and of the albumin solutions in heavy water by an isotopic exchange method. To put in evidence H-D exchange, the FT-IR spectroscopy is used when the deuterated albumin has different layer thickness. It is also of interest to elucidate the isotopic exchange between the hydrogen and oxygen atoms in bovine serum albumin macromolecules. (authors)

  10. Drift and transmission FT-IR spectroscopy of forest soils: an approach to determine decomposition processes of forest litter

    International Nuclear Information System (INIS)

    Haberhauer, G.; Gerzabek, M.H.

    1999-06-01

    A method is described to characterize organic soil layers using Fourier transformed infrared spectroscopy. The applicability of FT-IR, either dispersive or transmission, to investigate decomposition processes of spruce litter in soil originating from three different forest sites in two climatic regions was studied. Spectral information of transmission and diffuse reflection FT-IR spectra was analyzed and compared. For data evaluation Kubelka Munk (KM) transformation was applied to the DRIFT spectra. Sample preparation for DRIFT is simpler and less time consuming in comparison to transmission FT-IR, which uses KBr pellets. A variety of bands characteristics of molecular structures and functional groups has been identified for these complex samples. Analysis of both transmission FT-IR and DRIFT, showed that the intensity of distinct bands is a measure of the decomposition of forest litter. Interferences due to water adsorption spectra were reduced by DRIFT measurement in comparison to transmission FT-IR spectroscopy. However, data analysis revealed that intensity changes of several bands of DRIFT and transmission FT-IR were significantly correlated with soil horizons. The application of regression models enables identification and differentiation of organic forest soil horizons and allows to determine the decomposition status of soil organic matter in distinct layers. On the basis of the data presented in this study, it may be concluded that FT-IR spectroscopy is a powerful tool for the investigation of decomposition dynamics in forest soils. (author)

  11. Attenuated total reflectance-FT-IR spectroscopy for gunshot residue analysis: potential for ammunition determination.

    Science.gov (United States)

    Bueno, Justin; Sikirzhytski, Vitali; Lednev, Igor K

    2013-08-06

    The ability to link a suspect to a particular shooting incident is a principal task for many forensic investigators. Here, we attempt to achieve this goal by analysis of gunshot residue (GSR) through the use of attenuated total reflectance (ATR) Fourier transform infrared spectroscopy (FT-IR) combined with statistical analysis. The firearm discharge process is analogous to a complex chemical process. Therefore, the products of this process (GSR) will vary based upon numerous factors, including the specific combination of the firearm and ammunition which was discharged. Differentiation of FT-IR data, collected from GSR particles originating from three different firearm-ammunition combinations (0.38 in., 0.40 in., and 9 mm calibers), was achieved using projection to latent structures discriminant analysis (PLS-DA). The technique was cross (leave-one-out), both internally and externally, validated. External validation was achieved via assignment (caliber identification) of unknown FT-IR spectra from unknown GSR particles. The results demonstrate great potential for ATR-FT-IR spectroscopic analysis of GSR for forensic purposes.

  12. Characterization by Fourier transform infrared spectroscopy (FT-IR) and 2D IR correlation spectroscopy of a carbosilane dendrimer with peripheral ammonium groups

    Energy Technology Data Exchange (ETDEWEB)

    Popescu, Maria-Cristina, E-mail: cpopescu@icmpp.ro [' Petru Poni' Institute of Macromolecular Chemistry (Romania); Gomez, Rafael; Mata, Fco Javier de la; Rasines, Beatriz [Universidad de Alcala, Departamento de Quimica Inorganica (Spain); Simionescu, Bogdan C. [' Petru Poni' Institute of Macromolecular Chemistry (Romania)

    2013-06-15

    Fourier transform infrared spectroscopy and 2D correlation spectroscopy were used to study the microstructural changes occurring on heating of a new carbosilane dendrimer with peripheral ammonium groups. Temperature-dependent spectral variations in the 3,010-2,710, 1,530-1,170, and 1,170-625 cm{sup -1} regions were monitored during the heating process. The dependence, on temperature, of integral absorptions and position of spectral bands was established and the spectral modifications associated with molecular conformation rearrangements, allowing molecular shape changes, were found. Before 180 Degree-Sign C, the studied carbosilane dendrimer proved to be stable, while at higher temperatures it oxidizes and Si-O groups appear. 2D IR correlation spectroscopy gives new information about the effect of temperature on the structure and dynamics of the system. Synchronous and asynchronous spectra indicate that, at low temperature, conformational changes of CH{sub 3} and CH{sub 3}-N{sup +} groups take place first. With increasing temperature, the intensity variation of the CH{sub 2}, C-N, Si-C and C-C groups from the dendritic core is faster than that of the terminal units. This indicates that, with increasing temperature, the segments of the dendritic core obtain enough energy to change their conformation more easily as compared to the terminal units, due to their internal flexibility.

  13. Characterization by Fourier transform infrared spectroscopy (FT-IR) and 2D IR correlation spectroscopy of a carbosilane dendrimer with peripheral ammonium groups

    International Nuclear Information System (INIS)

    Popescu, Maria-Cristina; Gómez, Rafael; Mata, Fco Javier de la; Rasines, Beatriz; Simionescu, Bogdan C.

    2013-01-01

    Fourier transform infrared spectroscopy and 2D correlation spectroscopy were used to study the microstructural changes occurring on heating of a new carbosilane dendrimer with peripheral ammonium groups. Temperature-dependent spectral variations in the 3,010–2,710, 1,530–1,170, and 1,170–625 cm −1 regions were monitored during the heating process. The dependence, on temperature, of integral absorptions and position of spectral bands was established and the spectral modifications associated with molecular conformation rearrangements, allowing molecular shape changes, were found. Before 180 °C, the studied carbosilane dendrimer proved to be stable, while at higher temperatures it oxidizes and Si–O groups appear. 2D IR correlation spectroscopy gives new information about the effect of temperature on the structure and dynamics of the system. Synchronous and asynchronous spectra indicate that, at low temperature, conformational changes of CH 3 and CH 3 –N + groups take place first. With increasing temperature, the intensity variation of the CH 2 , C–N, Si–C and C–C groups from the dendritic core is faster than that of the terminal units. This indicates that, with increasing temperature, the segments of the dendritic core obtain enough energy to change their conformation more easily as compared to the terminal units, due to their internal flexibility.

  14. Characterization of Momordica charantia Ussing FT-IR Spectroscopy

    Directory of Open Access Journals (Sweden)

    Attila Keseru

    2016-11-01

    In this paper, because earlier claim shows that the plant used as stomachic, carminative, tonic, antipyretic, antidiabetic, in rheumatoid arthritis and gout, the present investigation was carried to characterized a principal components of plant using FT-IR technique

  15. Detection of metanil yellow contamination in turmeric using FT-Raman and FT-IR spectroscopy

    Science.gov (United States)

    Dhakal, Sagar; Chao, Kuanglin; Qin, Jianwei; Kim, Moon; Schmidt, Walter; Chan, Dian

    2016-05-01

    Turmeric is well known for its medicinal value and is often used in Asian cuisine. Economically motivated contamination of turmeric by chemicals such as metanil yellow has been repeatedly reported. Although traditional technologies can detect such contaminants in food, high operational costs and operational complexities have limited their use to the laboratory. This study used Fourier Transform Raman Spectroscopy (FT-Raman) and Fourier Transform - Infrared Spectroscopy (FT-IR) to identify metanil yellow contamination in turmeric powder. Mixtures of metanil yellow in turmeric were prepared at concentrations of 30%, 25%, 20%, 15%, 10%, 5%, 1% and 0.01% (w/w). The FT-Raman and FT-IR spectral signal of pure turmeric powder, pure metanil yellow powder and the 8 sample mixtures were obtained and analyzed independently to identify metanil yellow contamination in turmeric. The results show that FT-Raman spectroscopy and FT-IR spectroscopy can detect metanil yellow mixed with turmeric at concentrations as low as 1% and 5%, respectively, and may be useful for non-destructive detection of adulterated turmeric powder.

  16. Chemical fingerprinting of Arabidopsis using Fourier transform infrared (FT-IR) spectroscopic approaches.

    Science.gov (United States)

    Gorzsás, András; Sundberg, Björn

    2014-01-01

    Fourier transform infrared (FT-IR) spectroscopy is a fast, sensitive, inexpensive, and nondestructive technique for chemical profiling of plant materials. In this chapter we discuss the instrumental setup, the basic principles of analysis, and the possibilities for and limitations of obtaining qualitative and semiquantitative information by FT-IR spectroscopy. We provide detailed protocols for four fully customizable techniques: (1) Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS): a sensitive and high-throughput technique for powders; (2) attenuated total reflectance (ATR) spectroscopy: a technique that requires no sample preparation and can be used for solid samples as well as for cell cultures; (3) microspectroscopy using a single element (SE) detector: a technique used for analyzing sections at low spatial resolution; and (4) microspectroscopy using a focal plane array (FPA) detector: a technique for rapid chemical profiling of plant sections at cellular resolution. Sample preparation, measurement, and data analysis steps are listed for each of the techniques to help the user collect the best quality spectra and prepare them for subsequent multivariate analysis.

  17. FT-IR spectroscopy of lipoproteins—A comparative study

    Science.gov (United States)

    Krilov, Dubravka; Balarin, Maja; Kosović, Marin; Gamulin, Ozren; Brnjas-Kraljević, Jasminka

    2009-08-01

    FT-IR spectra, in the frequency region 4000-600 cm -1, of four major lipoprotein classes: very low density lipoprotein (VLDL), low density lipoprotein (LDL) and two subclasses of high density lipoproteins (HDL 2 and HDL 3) were analyzed to obtain their detailed spectral characterization. Information about the protein domain of particle was obtained from the analysis of amide I band. The procedure of decomposition and curve fitting of this band confirms the data already known about the secondary structure of two different apolipoproteins: apo A-I in HDL 2 and HDL 3 and apo B-100 in LDL and VLDL. For information about the lipid composition and packing of the particular lipoprotein the well expressed lipid bands in the spectra were analyzed. Characterization of spectral details in the FT-IR spectrum of natural lipoprotein is necessary to study the influence of external compounds on its structure.

  18. Using FT-IR Spectroscopy to Elucidate the Structures of Ablative Polymers

    Science.gov (United States)

    Fan, Wendy

    2011-01-01

    The composition and structure of an ablative polymer has a multifaceted influence on its thermal, mechanical and ablative properties. Understanding the molecular level information is critical to the optimization of material performance because it helps to establish correlations with the macroscopic properties of the material, the so-called structure-property relationship. Moreover, accurate information of molecular structures is also essential to predict the thermal decomposition pathways as well as to identify decomposition species that are fundamentally important to modeling work. In this presentation, I will describe the use of infrared transmission spectroscopy (FT-IR) as a convenient tool to aid the discovery and development of thermal protection system materials.

  19. Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) Spectroscopy as a Forensic Method to Determine the Composition of Inks Used to Print the United States One-cent Blue Benjamin Franklin Postage Stamps of the 19th Century.

    Science.gov (United States)

    Brittain, Harry G

    2016-01-01

    Through the combined use of infrared (IR) absorption spectroscopy and attenuated total reflectance (ATR) sampling, the composition of inks used to print the many different types of one-cent Benjamin Franklin stamps of the 19th century has been established. This information permits a historical evaluation of the formulations used at various times, and also facilitates the differentiation of the various stamps from each other. In two instances, the ink composition permits the unambiguous identification of stamps whose appearance is identical, and which (until now) have only been differentiated through estimates of the degree of hardness or softness of the stamp paper, or through the presence or absence of a watermark in the paper. In these instances, the use of ATR Fourier transform infrared spectroscopy (FT-IR) spectroscopy effectively renders irrelevant two 100-year-old practices of stamp identification. Furthermore, since the use of ATR sampling makes it possible to obtain the spectrum of a stamp still attached to its cover, it is no longer necessary to identify these blue Franklin stamps using their cancellation dates. © The Author(s) 2015.

  20. Application of FT-IR spectroscopy on breast cancer serum analysis

    Science.gov (United States)

    Elmi, Fatemeh; Movaghar, Afshin Fayyaz; Elmi, Maryam Mitra; Alinezhad, Heshmatollah; Nikbakhsh, Novin

    2017-12-01

    Breast cancer is regarded as the most malignant tumor among women throughout the world. Therefore, early detection and proper diagnostic methods have been known to help save women's lives. Fourier Transform Infrared (FT-IR) spectroscopy, coupled with PCA-LDA analysis, is a new technique to investigate the characteristics of serum in breast cancer. In this study, 43 breast cancer and 43 healthy serum samples were collected, and the FT-IR spectra were recorded for each one. Then, PCA analysis and linear discriminant analysis (LDA) were used to analyze the spectral data. The results showed that there were differences between the spectra of the two groups. Discriminating wavenumbers were associated with several spectral differences over the 950-1200 cm- 1(sugar), 1190-1350 cm- 1 (collagen), 1475-1710 cm- 1 (protein), 1710-1760 cm- 1 (ester), 2800-3000 cm- 1 (stretching motions of -CH2 & -CH3), and 3090-3700 cm- 1 (NH stretching) regions. PCA-LDA performance on serum IR could recognize changes between the control and the breast cancer cases. The diagnostic accuracy, sensitivity, and specificity of PCA-LDA analysis for 3000-3600 cm- 1 (NH stretching) were found to be 83%, 84%, 74% for the control and 80%, 76%, 72% for the breast cancer cases, respectively. The results showed that the major spectral differences between the two groups were related to the differences in protein conformation in serum samples. It can be concluded that FT-IR spectroscopy, together with multivariate data analysis, is able to discriminate between breast cancer and healthy serum samples.

  1. Evaluation of Polymerization Efficacy in Composite Resins via FT-IR Spectroscopy and Vickers Microhardness Test

    Directory of Open Access Journals (Sweden)

    Tahereh-Sadat Jafarzadeh

    2015-12-01

    Full Text Available Background and aims. Polymerization efficacy affects the properties and performance of composite resin restorations.The purpose of this study was to evaluate the effectiveness of polymerization of two micro-hybrid, two nano-hybrid and one nano-filled ormocer-based composite resins, cured by two different light-curing systems, using Fourier transformation infrared (FT-IR spectroscopy and Vickers microhardness testing at two different depths (top surface, 2 mm. Materials and methods. For FT-IR spectrometry, five cylindrical specimens (5mm in diameter × 2 mm in length were prepared from each composite resin using Teflon molds and polymerized for 20 seconds. Then, 70-μm wafers were sectioned at the top surface and at2mm from the top surface. The degree of conversion for each sample was calculated using FT-IR spectroscopy. For Vickers micro-hardness testing, three cylindrical specimens were prepared from each composite resin and polymerized for 20 seconds. The Vickers microhardness test (Shimadzu, Type M, Japan was performed at the top and bottom (depth=2 mm surfaces of each specimen. Three-way ANOVA with independent variables and Tukey tests were performed at 95% significance level. Results. No significant differences were detected in degree of conversion and microhardness between LED and QTH light-curing units except for the ormocer-based specimen, CeramX, which exhibited significantly higher DC by LED. All the composite resins showed a significantly higher degree of conversion at the surface. Microhardness was not significantly affected by depth, except for Herculite XRV Ultra and CeramX, which showed higher values at the surface. Conclusion. Composite resins containing nano-particles generally exhibited more variations in degree of conversion and microhardness.

  2. Evaluation of Polymerization Efficacy in Composite Resins via FT-IR Spectroscopy and Vickers Microhardness Test.

    Science.gov (United States)

    Jafarzadeh, Tahereh-Sadat; Erfan, Mohammad; Behroozibakhsh, Marjan; Fatemi, Mostafa; Masaeli, Reza; Rezaei, Yashar; Bagheri, Hossein; Erfan, Yasaman

    2015-01-01

    Background and aims. Polymerization efficacy affects the properties and performance of composite resin restorations.The purpose of this study was to evaluate the effectiveness of polymerization of two micro-hybrid, two nano-hybrid and one nano-filled ormocer-based composite resins, cured by two different light-curing systems, using Fourier transformation infrared (FT-IR) spectroscopy and Vickers microhardness testing at two different depths (top surface, 2 mm). Materials and methods. For FT-IR spectrometry, five cylindrical specimens (5mm in diameter × 2 mm in length) were prepared from each composite resin using Teflon molds and polymerized for 20 seconds. Then, 70-μm wafers were sectioned at the top surface and at2mm from the top surface. The degree of conversion for each sample was calculated using FT-IR spectroscopy. For Vickers micro-hardness testing, three cylindrical specimens were prepared from each composite resin and polymerized for 20 seconds. The Vickers microhardness test (Shimadzu, Type M, Japan) was performed at the top and bottom (depth=2 mm) surfaces of each specimen. Three-way ANOVA with independent variables and Tukey tests were performed at 95% significance level. Results. No significant differences were detected in degree of conversion and microhardness between LED and QTH light-curing units except for the ormocer-based specimen, CeramX, which exhibited significantly higher DC by LED. All the composite resins showed a significantly higher degree of conversion at the surface. Microhardness was not significantly affected by depth, except for Herculite XRV Ultra and CeramX, which showed higher values at the surface. Conclusion. Composite resins containing nano-particles generally exhibited more variations in degree of conversion and microhardness.

  3. Rapid identification of Chinese Sauce liquor from different fermentation positions with FT-IR spectroscopy

    Science.gov (United States)

    Li, Changwen; Wei, Jiping; Zhou, Qun; Sun, Suqin

    2008-07-01

    FT-IR and two-dimensional correlation spectroscopy (2D-IR) technology were applied to discriminate Chinese Sauce liquor from different fermentation positions (top, middle and bottom of fermentation cellar) for the first time. The liquors at top, middle and bottom of fermentation cellar, possessed the characteristic peaks at 1731 cm -1, 1733 cm -1 and 1602 cm -1, respectively. In the 2D correlation infrared spectra, the differences were amplified. A strong auto-peak at 1725 cm -1 showed in the 2D spectra of the Top Liquor, which indicated that the liquor might contain some ester compounds. Different from Top Liquor, three auto-peaks at 1695, 1590 and 1480 cm -1 were identified in 2D spectra of Middle Liquor, which were the characteristic absorption of acid, lactate. In 2D spectra of Bottom Liquor, two auto-peaks at 1570 and 1485 cm -1 indicated that lactate was the major component. As a result, FT-IR and 2D-IR correlation spectra technology provided a rapid and effective method for the quality analysis of the Sauce liquor.

  4. Preliminary Discrimination of Cheese Adulteration by FT-IR Spectroscopy

    Directory of Open Access Journals (Sweden)

    Lucian Cuibus

    2014-11-01

    Full Text Available The present work describes a preliminary study to compare some traditional Romanian cheeses and adulterated cheeses using Attenuated Total Reflectance-Fourier transform infrared spectroscopy (ATR-FTIR. For PLS model calibration (6 concentration levels and validation (5 concentration levels sets were prepared from commercial Dalia Cheese from different manufacturers by spiking it with palm oil at concentrations ranging 2-50 % and 5-40 %, respectively. Fifteen Dalia Cheese were evaluated as external set. The spectra of each sample, after homogenization, were acquired in triplicate using a FTIR Shimatsu Prestige 21 Spectrophotometer, with a horizontal diamond ATR accessory in the MIR region 4000-600 cm-1. Statistical methods as PLS were applied using MVC1 routines written for Matlab R2010a. As first step the optimal condition for PLS model were obtained using cross-validation on the Calibration set. Spectral region in 3873-652 cm-1, and 3 PLS-factors were stated as the best conditions and showed an R2 value of 0.9338 and a relative error in the calibration of 17.2%. Then validation set was evaluated, obtaining good recovery rates (108% and acceptable dispersion of the data (20%. The curve of actual vs. predicted values shows slope near to 1 and origin close to 0, with an R2 of 0.9695. When the external sample set was evaluated, samples F19, F21, F22 and F24, showed detectable levels of palm fats. The results proved that FTIR-PLS is a reliable non-destructive technique for a rapid quantification the level of adulteration in cheese.  The spectroscopic methods could assist the quality control authority, traders and the producers to discriminate the adulterated cheeses with palm oil.

  5. Effect of Water on HEMA Conversion by FT-IR Spectroscopy

    Directory of Open Access Journals (Sweden)

    TS. Jafarzadeh Kashi

    2007-09-01

    Full Text Available Objective: The use of HEMA as a biocompatible material in dentin bonding systems and its potential for clinical applications has been well established. Excess water can affect conversion of bonding resins. The aim of this study was to survey the effect of water on the degree of conversion of HEMA by Fourier Transform Infra-red Spectroscopy (FT-IR.Materials and Methods: In this experimental study, distilled water was added in amounts of 0, 0.05, 0.1, 0.2, and 0.4 ml to 1 ml of curable HEMA solution. Six repetitions per wa-ter ratio were made and investigated. Each sample was polymerized for 60 seconds. De-gree of conversion was obtained from the absorbance IR-Spectrum of the materials before and after polymerization by FT-IR spectroscopy. One way ANOVA and Tukey-HSD were carried out to compare and detect any differences among groups.Results: Statistical analysis indicates highly significant difference between pairs of groups at level (P<0.001. The results showed a trend of decreasing in HEMA conversion with increasing water. Degree of conversion changes significantly within the 0.05 ml to 0.2 ml water range. However, degree of conversion did not change after reaching 0.02 ml and before 0.05.Conclusion: Degree of conversion of HEMA decreased by increasing water. The most dramatic effect of water on the polymerization process occurs within a range which exists under clinical conditions. The reason that the degree of conversion did not show signifi-cant result before 0.05 ml may be related to the hydrophilic nature of HEMA.

  6. Monitoring lipase-catalyzed interesterification for bulky fats modification with FT-IR/NIR spectroscopy

    DEFF Research Database (Denmark)

    Chang, Tinghong; Lai, Xuxin; Zhang, Hong

    2005-01-01

    This work demonstrates the application of FT-IR and FT-NIR spectroscopy to monitor the enzymatic interesterification process for bulky fat modification. The reaction was conducted between palm stearin and coconut oil (70/30, w/w) with the catalysis of Lipozyme TL IM at 70°C in a batch reactor...

  7. Characterization of Paracoccidioides brasiliensis by FT-IR spectroscopy and nanotechnology

    Science.gov (United States)

    Ferreira, Isabelle; Ferreira-Strixino, Juliana; Castilho, Maiara L.; Campos, Claudia B. L.; Tellez, Claudio; Raniero, Leandro

    2016-01-01

    Paracoccidioides brasiliensis, the etiological agent of paracoccidioidomycosis, is a dimorphic fungus existing as mycelia in the environment (or at 25 °C in vitro) and as yeast cells in the human host (or at 37 °C in vitro). Because mycological examination of lesions in patients frequently is unable to show the presence of the fungus and serological tests can misdiagnose the disease with other mycosis, the development of new approach's for molecular identification of P. brasiliensis spurges is needed. This study describes the use of a gold nanoprobe of a known gene sequence of P. brasiliensis as a molecular tool to identify P. brasiliensis by regular polymerase chain reaction (PCR) associated with a colorimetric methods. This approach is suitable for testing in remote areas because it does not require any further step than gene amplification, being safer and cheaper than electrophoresis methods. The proposed test showed a color change of the PCR reaction mixture from red to blue in negative samples, whereas the solution remains red in positive samples. We also performed a Fourier Transform Infrared (FT-IR) Spectroscopy analysis to characterize and compare the chemical composition between yeast and mycelia forms, which revealed biochemical differences between these two forms. The analysis of the spectra showed that differences were distributed in chemical bonds of proteins, lipids and carbohydrates. The most prominent difference between both forms was vibration modes related to 1,3-β-glucan usually found in mycelia and 1,3-α-glucan found in yeasts and also chitin forms. In this work, we introduce FT-IR as a new method suitable to reveal overall differences that biochemically distinguish each form of P. brasiliensis that could be additionally used to discriminate biochemical differences among a single form under distinct environmental conditions.

  8. Collaborative Student Laboratory Exercise Using FT-IR Spectroscopy for the Kinetics Study of a Biotin Analogue

    Science.gov (United States)

    Leong, Jhaque; Ackroyd, Nathan C.; Ho, Karen

    2014-01-01

    The synthesis of N-methoxycarbonyl-2-imidazolidone, an analogue of biotin, was conducted by organic chemistry students and confirmed using FT-IR and H NMR. Spectroscopy students used FT-IR to measure the rate of hydrolysis of the product and determined the rate constant for the reaction using the integrated rate law. From the magnitude of the rate…

  9. Geographic identification of Boletus mushrooms by data fusion of FT-IR and UV spectroscopies combined with multivariate statistical analysis

    Science.gov (United States)

    Yao, Sen; Li, Tao; Li, JieQing; Liu, HongGao; Wang, YuanZhong

    2018-06-01

    Boletus griseus and Boletus edulis are two well-known wild-grown edible mushrooms which have high nutrition, delicious flavor and high economic value distributing in Yunnan Province. In this study, a rapid method using Fourier transform infrared (FT-IR) and ultraviolet (UV) spectroscopies coupled with data fusion was established for the discrimination of Boletus mushrooms from seven different geographical origins with pattern recognition method. Initially, the spectra of 332 mushroom samples obtained from the two spectroscopic techniques were analyzed individually and then the classification performance based on data fusion strategy was investigated. Meanwhile, the latent variables (LVs) of FT-IR and UV spectra were extracted by partial least square discriminant analysis (PLS-DA) and two datasets were concatenated into a new matrix for data fusion. Then, the fusion matrix was further analyzed by support vector machine (SVM). Compared with single spectroscopic technique, data fusion strategy can improve the classification performance effectively. In particular, the accuracy of correct classification of SVM model in training and test sets were 99.10% and 100.00%, respectively. The results demonstrated that data fusion of FT-IR and UV spectra can provide higher synergic effect for the discrimination of different geographical origins of Boletus mushrooms, which may be benefit for further authentication and quality assessment of edible mushrooms.

  10. Biochemical Monitoring of Spinal Cord Injury by FT-IR Spectroscopy--Effects of Therapeutic Alginate Implant in Rat Models.

    Directory of Open Access Journals (Sweden)

    Sandra Tamosaityte

    Full Text Available Spinal cord injury (SCI induces complex biochemical changes, which result in inhibition of nervous tissue regeneration abilities. In this study, Fourier-transform infrared (FT-IR spectroscopy was applied to assess the outcomes of implants made of a novel type of non-functionalized soft calcium alginate hydrogel in a rat model of spinal cord hemisection (n = 28. Using FT-IR spectroscopic imaging, we evaluated the stability of the implants and the effects on morphology and biochemistry of the injured tissue one and six months after injury. A semi-quantitative evaluation of the distribution of lipids and collagen showed that alginate significantly reduced injury-induced demyelination of the contralateral white matter and fibrotic scarring in the chronic state after SCI. The spectral information enabled to detect and localize the alginate hydrogel at the lesion site and proved its long-term persistence in vivo. These findings demonstrate a positive impact of alginate hydrogel on recovery after SCI and prove FT-IR spectroscopic imaging as alternative method to evaluate and optimize future SCI repair strategies.

  11. High-definition Fourier Transform Infrared (FT-IR) Spectroscopic Imaging of Human Tissue Sections towards Improving Pathology

    Science.gov (United States)

    Nguyen, Peter L.; Davidson, Bennett; Akkina, Sanjeev; Guzman, Grace; Setty, Suman; Kajdacsy-Balla, Andre; Walsh, Michael J.

    2015-01-01

    High-definition Fourier Transform Infrared (FT-IR) spectroscopic imaging is an emerging approach to obtain detailed images that have associated biochemical information. FT-IR imaging of tissue is based on the principle that different regions of the mid-infrared are absorbed by different chemical bonds (e.g., C=O, C-H, N-H) within cells or tissue that can then be related to the presence and composition of biomolecules (e.g., lipids, DNA, glycogen, protein, collagen). In an FT-IR image, every pixel within the image comprises an entire Infrared (IR) spectrum that can give information on the biochemical status of the cells that can then be exploited for cell-type or disease-type classification. In this paper, we show: how to obtain IR images from human tissues using an FT-IR system, how to modify existing instrumentation to allow for high-definition imaging capabilities, and how to visualize FT-IR images. We then present some applications of FT-IR for pathology using the liver and kidney as examples. FT-IR imaging holds exciting applications in providing a novel route to obtain biochemical information from cells and tissue in an entirely label-free non-perturbing route towards giving new insight into biomolecular changes as part of disease processes. Additionally, this biochemical information can potentially allow for objective and automated analysis of certain aspects of disease diagnosis. PMID:25650759

  12. Molecular orientation in aligned electrospun polyimide nanofibers by polarized FT-IR spectroscopy.

    Science.gov (United States)

    Yang, Haoqi; Jiang, Shaohua; Fang, Hong; Hu, Xiaowu; Duan, Gaigai; Hou, Haoqing

    2018-07-05

    Quantitative explanation on the improved mechanical properties of aligned electrospun polyimide (PI) nanofibers as the increased imidization temperatures is highly required. In this work, polarized FT-IR spectroscopy is applied to solve this problem. Based on the polarized FT-IR spectroscopy and the molecular model in the fibers, the length of the repeat unit of PI molecule, the angle between the fiber axis and the symmetric stretching direction of carbonyl group on the imide ring, and the angle between the PI molecular axis and fiber axis are all investigated. The Mark-Howink equation is used to calculate the number-average molar mass of PI molecules. The orientation states of PI molecules in the electrospun nanofibers are studied from the number-average molar mass of PI molecules and the average fiber diameter. Quantitative analysis of the orientation factor of PI molecules in the electrospun nanofibers is performed by polarized FT-IR spectroscopy. Copyright © 2018 Elsevier B.V. All rights reserved.

  13. Study of the Pyrrol/Diphenylamine Copolymer by FT-IR spectroscopy and conductivity

    Directory of Open Access Journals (Sweden)

    Carlos Alberto Perez

    2004-01-01

    Full Text Available The main goal of this study was to analyze the physical properties of the copolymer formed by the electrochemical deposition of the polydiphenylamine (PDPA on polypyrrole (Ppy and Ppy on PDPA, in different conditions, through the characterization of the materials formed by the resonant Raman, FT-IR and conductivity techniques. The interactions among the species which are present in the new copolymer structure and the changes in electronic conductivity, were verified. The copolymer was also synthesized electrochemically in the presence of iodide species and the material was characterized by FT-IR spectroscopy and conductivity. The role of the dopant was studied in the process of charge transfer between the copolymer-dopant, acting in the stabilization of the species in the polymer backbone and the increase of the electronic conductivity.

  14. Preliminary study of corrosion mechanisms of actinides alloys: calibration of FT-IR spectroscopy

    International Nuclear Information System (INIS)

    Magnien, Veronique; Cadignan, Marx; Faivret, Olivier; Rosa, Gaelle

    2008-01-01

    In situ analyzes of gaseous atmospheres could be performed by FT-IR spectroscopy in order to study the corrosion reactions of actinides. Nevertheless experimental conditions and the nature of studied species have a strong effect on IR absorption laws. Thus a prior calibration of our set-up is required to obtain an accurate estimation of gas concentration. For this purpose, the behavior of several air pure gases has been investigated according to their concentration from IR spectra. Reproducible results revealed subsequent increases of the most significant peak areas with gas pressure and small deviations from Beer Lambert's law. This preliminary work allowed to determine precise absorption laws for each studied pure gas in our in situ experimental conditions. Besides our FT-IR set-up was well suitable to quantitative analysis of gaseous atmosphere during corrosion reactions. Finally the effect of foreign gas will be investigated through more complex air mixtures to obtain a complete calibration network. (authors)

  15. ATR FT-IR spectroscopy on Vmh2 hydrophobin self-assembled layers for Teflon membrane bio-functionalization

    International Nuclear Information System (INIS)

    Portaccio, M.; Gravagnuolo, A.M.; Longobardi, S.; Giardina, P.; Rea, I.; De Stefano, L.; Cammarota, M.; Lepore, M.

    2015-01-01

    Graphical abstract: - Highlights: • Hydrophobin self-assembled layers on Teflon in different preparation conditions were investigated. • ATR collection data geometry allowed samples examination without any particular preparation. • Amide content, lipid/amide and carbohydrate/amide ratios of the protein layer were estimated. • Secondary structure of protein was determined for the examined samples. • FT-IR demonstrated to be of extreme relevance in monitoring hydrophobin self-assembled layers preparation. - Abstract: Surface functionalization by layers of hydrophobins, amphiphilic proteins produced by fungi offers a promising and green strategy for fabrication of biomedical and bioanalytical devices. The layering process of the Vmh2 hydrophobin from Pleurotus ostreatus on Teflon membrane has been investigated by Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) spectroscopy. In particular, protein layers obtained with hydrophobin purified with two different procedures and in various coating conditions have been examined. The layers have been characterized by quantifying the amide I and amide II band area together with the lipid/amide ratio and carbohydrate/amide ratio. This characterization can be very useful in evaluating the best purification strategy and coating conditions. Moreover the analysis of the secondary structure of the layered protein using the deconvolution procedure of amide I band indicate the prevalent contribution from β-sheet state. The results inferred by infrared spectroscopy have been also confirmed by scanning electron microscopy imaging

  16. ATR FT-IR spectroscopy on Vmh2 hydrophobin self-assembled layers for Teflon membrane bio-functionalization

    Energy Technology Data Exchange (ETDEWEB)

    Portaccio, M., E-mail: marianna.portaccio@unina2.it [Dipartimento di Medicina Sperimentale – Seconda Università di Napoli, Via S.M. di Costantinopoli, 16-80134 Napoli (Italy); Gravagnuolo, A.M., E-mail: alfredomaria.gravagnuolo@unina.it [Dipartimento di Scienze Chimiche, Università “Federico II”, Via Cintia, 21- 80126 Napoli (Italy); Longobardi, S., E-mail: sara.longobardi@unina.it [Dipartimento di Scienze Chimiche, Università “Federico II”, Via Cintia, 21- 80126 Napoli (Italy); Giardina, P., E-mail: paola.giardina@unina.it [Dipartimento di Scienze Chimiche, Università “Federico II”, Via Cintia, 21- 80126 Napoli (Italy); Rea, I., E-mail: ilaria.rea@na.imm.cnr.it [Institute for Microelectronics and Microsystems, CNR, Via P. Castellino, 111-80131 Napoli (Italy); De Stefano, L., E-mail: luca.destefano@na.imm.cnr.it [Institute for Microelectronics and Microsystems, CNR, Via P. Castellino, 111-80131 Napoli (Italy); Cammarota, M., E-mail: marcella.cammarota@unina2.it [Dipartimento di Medicina Sperimentale – Seconda Università di Napoli, Via S.M. di Costantinopoli, 16-80134 Napoli (Italy); Lepore, M., E-mail: maria.lepore@unina2.it [Dipartimento di Medicina Sperimentale – Seconda Università di Napoli, Via S.M. di Costantinopoli, 16-80134 Napoli (Italy)

    2015-10-01

    Graphical abstract: - Highlights: • Hydrophobin self-assembled layers on Teflon in different preparation conditions were investigated. • ATR collection data geometry allowed samples examination without any particular preparation. • Amide content, lipid/amide and carbohydrate/amide ratios of the protein layer were estimated. • Secondary structure of protein was determined for the examined samples. • FT-IR demonstrated to be of extreme relevance in monitoring hydrophobin self-assembled layers preparation. - Abstract: Surface functionalization by layers of hydrophobins, amphiphilic proteins produced by fungi offers a promising and green strategy for fabrication of biomedical and bioanalytical devices. The layering process of the Vmh2 hydrophobin from Pleurotus ostreatus on Teflon membrane has been investigated by Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) spectroscopy. In particular, protein layers obtained with hydrophobin purified with two different procedures and in various coating conditions have been examined. The layers have been characterized by quantifying the amide I and amide II band area together with the lipid/amide ratio and carbohydrate/amide ratio. This characterization can be very useful in evaluating the best purification strategy and coating conditions. Moreover the analysis of the secondary structure of the layered protein using the deconvolution procedure of amide I band indicate the prevalent contribution from β-sheet state. The results inferred by infrared spectroscopy have been also confirmed by scanning electron microscopy imaging.

  17. Matrix isolation FT-IR spectroscopy and molecular orbital study of sarcosine methyl ester

    OpenAIRE

    Gómez-Zavaglia, Andrea; Fausto, R.

    2004-01-01

    N-methylglycine methyl ester (sarcosine-Me) has been studied by matrix isolation FT-IR spectroscopy and molecular orbital calculations undertaken at the DFT/B3LYP and MP2 levels of theory with the 6-311++G(d,p) and 6-31++G(d,p) basis set, respectively. Twelve different conformers were located in the potential energy surface of the studied compound, with the ASC conformer being the ground conformational state. This form is analogous to the dimethylglycine methyl ester most stable conformer and...

  18. Microscale Solubility Measurements of Matrix-Assisted Laser Desorption-Ionization (MALDI) Matrices Using Attenuated Total Reflection (ATR) Fourier Transform Infrared Spectroscopy (FT-IR) Coupled with Partial Least Squares (PLS) Analysis.

    Science.gov (United States)

    Gorre, Elsa; Owens, Kevin G

    2016-11-01

    In this work an attenuated total reflection Fourier transform infrared (FT-IR) absorption based method is used to measure the solubility of two matrix-assisted laser desorption-ionization (MALDI) matrices in a few pure solvents and mixtures of acetonitrile and water using low microliter amounts of solution. Results from a method that averages the values obtained from multiple calibration curves created by manual peak picking are compared to those predicted using a partial least squares (PLS) chemometrics approach. The PLS method provided solubility values that were in good agreement with the manual method with significantly greater ease of analysis. As a test, the solubility of adipic acid in acetone was measured using the two methods of analysis, and the values are in good agreement with solubility values reported in literature. The solubilities of the MALDI matrices α-cyano-4-hydroxy cinnamic acid (CHCA) and sinapinic acid (SA) were measured in a series of mixtures made from acetonitrile (ACN) and water; surprisingly, the results show a highly nonlinear trend. While both CHCA and SA show solubility values of less than 10 mg/mL in the pure solvents, the solubility value for SA increases to 56.3 mg/mL in a 75:25 v/v ACN:water mixture. This can have a significant effect on the matrix-to-analyte ratios in the MALDI experiment when sample protocols call for preparation of a saturated solution of the matrix in the chosen solvent system. © The Author(s) 2016.

  19. Development of a method for determination of fatty acid using FT-IR spectroscopy

    Directory of Open Access Journals (Sweden)

    Dimas Augusto Morozin Zaia

    2011-05-01

    Full Text Available In the present paper a new methodology has been developed for determination of fatty acids in biological systems using FT-IR spectroscopy. For this method is not necessary chromophore reagent or pre sample preparation. Palmitic acid was chosen as standard, because it is found in several biological systems. The FT-IR spectrum of palmitic acid showed two absorption bands in the region of 2852 and 2920 cm-1 attributed to CH stretching. The results for these bands showed that the Beer-Lambert Law was followed in wide range of concentration of palmitic acid (14 to 257 mmol L-1. Potassium ferricyanide (K3[Fe(CN6] was used as internal standard. Several interferents were tested and only cholesterol, ferric chloride (higher concentration, mixture of amino acids for the band at 2919 cm-1 (higher concentration and triglyceride could be interferent if they appear in high concentration. Thus, this new methodology has advantage to be not expensive and simple.

  20. Sensing the Structural Differences in Cellulose from Apple and Bacterial Cell Wall Materials by Raman and FT-IR Spectroscopy

    Science.gov (United States)

    Szymańska-Chargot, Monika; Cybulska, Justyna; Zdunek, Artur

    2011-01-01

    Raman and Fourier Transform Infrared (FT-IR) spectroscopy was used for assessment of structural differences of celluloses of various origins. Investigated celluloses were: bacterial celluloses cultured in presence of pectin and/or xyloglucan, as well as commercial celluloses and cellulose extracted from apple parenchyma. FT-IR spectra were used to estimate of the Iβ content, whereas Raman spectra were used to evaluate the degree of crystallinity of the cellulose. The crystallinity index (XCRAMAN%) varied from −25% for apple cellulose to 53% for microcrystalline commercial cellulose. Considering bacterial cellulose, addition of xyloglucan has an impact on the percentage content of cellulose Iβ. However, addition of only xyloglucan or only pectins to pure bacterial cellulose both resulted in a slight decrease of crystallinity. However, culturing bacterial cellulose in the presence of mixtures of xyloglucan and pectins results in an increase of crystallinity. The results confirmed that the higher degree of crystallinity, the broader the peak around 913 cm−1. Among all bacterial celluloses the bacterial cellulose cultured in presence of xyloglucan and pectin (BCPX) has the most similar structure to those observed in natural primary cell walls. PMID:22163913

  1. Combining FT-IR spectroscopy and multivariate analysis for qualitative and quantitative analysis of the cell wall composition changes during apples development.

    Science.gov (United States)

    Szymanska-Chargot, M; Chylinska, M; Kruk, B; Zdunek, A

    2015-01-22

    The aim of this work was to quantitatively and qualitatively determine the composition of the cell wall material from apples during development by means of Fourier transform infrared (FT-IR) spectroscopy. The FT-IR region of 1500-800 cm(-1), containing characteristic bands for galacturonic acid, hemicellulose and cellulose, was examined using principal component analysis (PCA), k-means clustering and partial least squares (PLS). The samples were differentiated by development stage and cultivar using PCA and k-means clustering. PLS calibration models for galacturonic acid, hemicellulose and cellulose content from FT-IR spectra were developed and validated with the reference data. PLS models were tested using the root-mean-square errors of cross-validation for contents of galacturonic acid, hemicellulose and cellulose which was 8.30 mg/g, 4.08% and 1.74%, respectively. It was proven that FT-IR spectroscopy combined with chemometric methods has potential for fast and reliable determination of the main constituents of fruit cell walls. Copyright © 2014 Elsevier Ltd. All rights reserved.

  2. Modeling Microalgal Biosediment Formation Based on Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) Monitoring.

    Science.gov (United States)

    Ogburn, Zachary L; Vogt, Frank

    2018-03-01

    With increasing amounts of anthropogenic pollutants being released into ecosystems, it becomes ever more important to understand their fate and interactions with living organisms. Microalgae play an important ecological role as they are ubiquitous in marine environments and sequester inorganic pollutants which they transform into organic biomass. Of particular interest in this study is their role as a sink for atmospheric CO 2 , a greenhouse gas, and nitrate, one cause of harmful algal blooms. Novel chemometric hard-modeling methodologies have been developed for interpreting phytoplankton's chemical and physiological adaptations to changes in their growing environment. These methodologies will facilitate investigations of environmental impacts of anthropogenic pollutants on chemical and physiological properties of marine microalgae (here: Nannochloropsis oculata). It has been demonstrated that attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy can gain insights into both and this study only focuses on the latter. From time-series of spectra, the rate of microalgal biomass settling on top of a horizontal ATR element is derived which reflects several of phytoplankton's physiological parameters such as growth rate, cell concentrations, cell size, and buoyancy. In order to assess environmental impacts on such parameters, microalgae cultures were grown under 25 different chemical scenarios covering 200-600 ppm atmospheric CO 2 and 0.35-0.75 mM dissolved NO 3 - . After recording time-series of ATR FT-IR spectra, a multivariate curve resolution-alternating least squares (MCR-ALS) algorithm extracted spectroscopic and time profiles from each data set. From the time profiles, it was found that in the considered concentration ranges only NO 3 - has an impact on the cells' physiological properties. In particular, the cultures' growth rate has been influenced by the ambient chemical conditions. Thus, the presented spectroscopic

  3. Characterization of silver halide fiber optics and hollow silica waveguides for use in the construction of a mid-infrared attenuated total reflection fourier transform infrared (ATR FT-IR) spectroscopy probe.

    Science.gov (United States)

    Damin, Craig A; Sommer, André J

    2013-11-01

    Advances in fiber optic materials have allowed for the construction of fibers and waveguides capable of transmitting infrared radiation. An investigation of the transmission characteristics associated with two commonly used types of infrared-transmitting fibers/waveguides for prospective use in a fiber/waveguide-coupled attenuated total internal reflection (ATR) probe was performed. Characterization of silver halide polycrystalline fiber optics and hollow silica waveguides was done on the basis of the transmission of infrared light using a conventional fiber optic coupling accessory and an infrared microscope. Using the fiber optic coupling accessory, the average percent transmission for three silver halide fibers was 18.1 ± 6.1% relative to a benchtop reflection accessory. The average transmission for two hollow waveguides (HWGs) using the coupling accessory was 8.0 ± 0.3%. (Uncertainties in the relative percent transmission represent the standard deviations.) Reduced transmission observed for the HWGs was attributed to the high numerical aperture of the coupling accessory. Characterization of the fibers/waveguides using a zinc selenide lens objective on an infrared microscope indicated 24.1 ± 7.2% of the initial light input into the silver halide fibers was transmitted. Percent transmission obtained for the HWGs was 98.7 ± 0.1%. Increased transmission using the HWGs resulted from the absence or minimization of insertion and scattering losses due to the hollow air core and a better-matched numerical aperture. The effect of bending on the transmission characteristics of the fibers/waveguides was also investigated. Significant deviations in the transmission of infrared light by the solid-core silver halide fibers were observed for various bending angles. Percent transmission greater than 98% was consistently observed for the HWGs at the bending angles. The combined benefits of high percent transmission, reproducible instrument responses, and increased bending

  4. Matrix isolation FT-IR spectroscopy and molecular orbital study of sarcosine methyl ester

    Science.gov (United States)

    Gómez-Zavaglia, A.; Fausto, R.

    2004-02-01

    N-methylglycine methyl ester (sarcosine-Me) has been studied by matrix isolation FT-IR spectroscopy and molecular orbital calculations undertaken at the DFT/B3LYP and MP2 levels of theory with the 6-311++G(d,p) and 6-31++G(d,p) basis set, respectively. Twelve different conformers were located in the potential energy surface of the studied compound, with the ASC conformer being the ground conformational state. This form is analogous to the dimethylglycine methyl ester most stable conformer and is characterized by a NH⋯O intramolecular hydrogen bond; in this form, the ester group assumes the cis configuration and the OC-C-N and Lp-N-C-C (where Lp is the nitrogen lone electron pair) dihedral angles are ca. -17.8 and 171.3°, respectively. The second most stable conformer ( GSC) differs from the ASC conformer essentially in the conformation assumed by the methylamino group, which in this case is gauche ( Lp-N-C-C dihedral angle equal to 79.4°). On the other hand, the third most stable conformer ( AAC) differs from the most stable form in the conformation of the OC-C-N axis (151.4°). These three forms were predicted to differ in energy by less than ca. 5 kJ mol -1 and represent ≈95% of the total conformational population at room temperature. FT-IR spectra were obtained for sarcosine-Me isolated in argon matrices (T=9 K) revealing the presence in the matrices of the three lowest energy conformers predicted by the calculations. The matrices were prepared by deposition of the vapour of the compound using two different nozzle temperatures, 25 and 60 °C. The relative populations of the three conformers trapped in the matrices were found to be consistent with occurrence of conformational cooling during matrix deposition and with a stabilization of the most polar GSC and AAC conformers in the matrices compared to the gas phase. Indeed, like it was previously observed for the methyl ester of dimethylglycine [Phys. Chem. Chem. Phys. 5 (2003) 52] the different

  5. Evaluation of Turmeric Powder Adulterated with Metanil Yellow Using FT-Raman and FT-IR Spectroscopy

    Directory of Open Access Journals (Sweden)

    Sagar Dhakal

    2016-05-01

    Full Text Available Turmeric powder (Curcuma longa L. is valued both for its medicinal properties and for its popular culinary use, such as being a component in curry powder. Due to its high demand in international trade, turmeric powder has been subject to economically driven, hazardous chemical adulteration. This study utilized Fourier Transform-Raman (FT-Raman and Fourier Transform-Infra Red (FT-IR spectroscopy as separate but complementary methods for detecting metanil yellow adulteration of turmeric powder. Sample mixtures of turmeric powder and metanil yellow were prepared at concentrations of 30%, 25%, 20%, 15%, 10%, 5%, 1%, and 0.01% (w/w. FT-Raman and FT-IR spectra were acquired for these mixture samples as well as for pure samples of turmeric powder and metanil yellow. Spectral analysis showed that the FT-IR method in this study could detect the metanil yellow at the 5% concentration, while the FT-Raman method appeared to be more sensitive and could detect the metanil yellow at the 1% concentration. Relationships between metanil yellow spectral peak intensities and metanil yellow concentration were established using representative peaks at FT-Raman 1406 cm−1 and FT-IR 1140 cm−1 with correlation coefficients of 0.93 and 0.95, respectively.

  6. Rapid authentication and identification of different types of A. roxburghii by Tri-step FT-IR spectroscopy

    Science.gov (United States)

    Chen, Ying; Huang, Jinfang; Yeap, Zhao Qin; Zhang, Xue; Wu, Shuisheng; Ng, Chiew Hoong; Yam, Mun Fei

    2018-06-01

    Anoectochilus roxburghii (Wall.) Lindl. (Orchidaceae) is a precious traditional Chinese medicinal herb and has been perennially used to treat various illness. However, there were unethical sellers who adulterated wild A. roxburghii with tissue cultured and cultivated ones. Therefore, there is an urgent need for an effective authentication method to differentiate between these different types of A. roxburghii. In this research, the infrared spectroscopic tri-step identification approach including Fourier transform infrared spectroscopy (FT-IR), Second derivative infrared spectra (SD-IR) and two-dimensional correlation infrared spectra (2D-IR) was used to develop a simple and rapid method to discriminate between wild, cultivated and tissue cultivated A. roxburghii plant. Through this study, all three types of A. roxburghii plant were successfully identified and discriminated through the infrared spectroscopic tri-step identification method. Besides that, all the samples of wild, cultivated and tissue cultivated A. roxburghii plant were analysed with the Soft Independent Modelling of Class Analogy (SIMCA) pattern recognition technique to test and verify the experimental results. The results showed that the three types of A. roxburghii can be discriminated clearly as the recognition rate was 100% for all three types and the rejection rate was more than 60%. 70% of the validated samples were also identified correctly by the SIMCA model. The SIMCA model was also validated by comparing 70 standard herbs to the model. As a result, it was demonstrated that the macroscopic IR fingerprint method and the classification analysis could discriminate not only between the A. roxburghi samples and the standard herbs, it could also distinguish between the three different types of A. roxburghi plant in a direct, rapid and holistic manner.

  7. Honey bee odorant-binding protein 14: effects on thermal stability upon odorant binding revealed by FT-IR spectroscopy and CD measurements.

    Science.gov (United States)

    Schwaighofer, Andreas; Kotlowski, Caroline; Araman, Can; Chu, Nam; Mastrogiacomo, Rosa; Becker, Christian; Pelosi, Paolo; Knoll, Wolfgang; Larisika, Melanie; Nowak, Christoph

    2014-03-01

    In the present work, we study the effect of odorant binding on the thermal stability of honey bee (Apis mellifera L.) odorant-binding protein 14. Thermal denaturation of the protein in the absence and presence of different odorant molecules was monitored by Fourier transform infrared spectroscopy (FT-IR) and circular dichroism (CD). FT-IR spectra show characteristic bands for intermolecular aggregation through the formation of intermolecular β-sheets during the heating process. Transition temperatures in the FT-IR spectra were evaluated using moving-window 2D correlation maps and confirmed by CD measurements. The obtained results reveal an increase of the denaturation temperature of the protein when bound to an odorant molecule. We could also discriminate between high- and low-affinity odorants by determining transition temperatures, as demonstrated independently by the two applied methodologies. The increased thermal stability in the presence of ligands is attributed to a stabilizing effect of non-covalent interactions between odorant-binding protein 14 and the odorant molecule.

  8. The characterization of natural gemstones using non-invasive FT-IR spectroscopy: New data on tourmalines.

    Science.gov (United States)

    Mercurio, Mariano; Rossi, Manuela; Izzo, Francesco; Cappelletti, Piergiulio; Germinario, Chiara; Grifa, Celestino; Petrelli, Maurizio; Vergara, Alessandro; Langella, Alessio

    2018-02-01

    Fourteen samples of tourmaline from the Real Museo Mineralogico of Federico II University (Naples) have been characterized through multi-methodological investigations (EMPA-WDS, SEM-EDS, LA-ICP-MS, and FT-IR spectroscopy). The samples show different size, morphology and color, and are often associated with other minerals. Data on major and minor elements allowed to identify and classify tourmalines as follows: elbaites, tsilaisite, schorl, dravites, uvites and rossmanite. Non-invasive, non-destructive FT-IR and in-situ analyses were carried out on the same samples to validate this chemically-based identification and classification. The results of this research show that a complete characterization of this mineral species, usually time-consuming and expensive, can be successfully achieved through non-destructive FT-IR technique, thus representing a reliable tool for a fast classification extremely useful to plan further analytical strategies, as well as to support gemological appraisals. Copyright © 2017 Elsevier B.V. All rights reserved.

  9. A Controlled-Environment Chamber for Atmospheric Chemistry Studies Using FT-IR Spectroscopy

    Science.gov (United States)

    1990-06-01

    necessary and identify by block number) FELD GROUP SUB-GROUP i >Chamber, controlled environment; long-path cell ; 07 04 FT-IR; Hydrazine decay...modification doubles the useable path length of the original multipass cell described by White (Reference 8). The pattern of images formed on the nesting...system is shown in Figure 13. 24 z C C02, Ibm, El4 944 C3 ta) caC E-4- 252 14 $4 41) 41) 0. 0 04 04 4 41) ~0 to 0.0 V-4 (A q14 0~ 1% 4-r4 $4 0 u P416 4 4

  10. Forensic Drug Identification, Confirmation, and Quantification Using Fully Integrated Gas Chromatography with Fourier Transform Infrared and Mass Spectrometric Detection (GC-FT-IR-MS).

    Science.gov (United States)

    Lanzarotta, Adam; Lorenz, Lisa; Voelker, Sarah; Falconer, Travis M; Batson, JaCinta S

    2018-05-01

    This manuscript is a continuation of a recent study that described the use of fully integrated gas chromatography with direct deposition Fourier transform infrared detection and mass spectrometric detection (GC-FT-IR-MS) to identify and confirm the presence of sibutramine and AB-FUBINACA. The purpose of the current study was to employ the GC-FT-IR portion of the same instrument to quantify these compounds, thereby demonstrating the ability to identify, confirm, and quantify drug substances using a single GC-FT-IR-MS unit. The performance of the instrument was evaluated by comparing quantitative analytical figures of merit to those measured using an established, widely employed method for quantifying drug substances, high performance liquid chromatography with ultraviolet detection (HPLC-UV). The results demonstrated that GC-FT-IR was outperformed by HPLC-UV with regard to sensitivity, precision, and linear dynamic range (LDR). However, sibutramine and AB-FUBINACA concentrations measured using GC-FT-IR were not significantly different at the 95% confidence interval compared to those measured using HPLC-UV, which demonstrates promise for using GC-FT-IR as a semi-quantitative tool at the very least. The most significant advantage of GC-FT-IR compared to HPLC-UV is selectivity; a higher level of confidence regarding the identity of the analyte being quantified is achieved using GC-FT-IR. Additional advantages of using a single GC-FT-IR-MS instrument for identification, confirmation, and quantification are efficiency, increased sample throughput, decreased consumption of laboratory resources (solvents, chemicals, consumables, etc.), and thus cost.

  11. Multivariate analysis of attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopic data to confirm phase partitioning in methacrylate-based dentin adhesive.

    Science.gov (United States)

    Ye, Qiang; Parthasarathy, Ranganathan; Abedin, Farhana; Laurence, Jennifer S; Misra, Anil; Spencer, Paulette

    2013-12-01

    Water is ubiquitous in the mouths of healthy individuals and is a major interfering factor in the development of a durable seal between the tooth and composite restoration. Water leads to the formation of a variety of defects in dentin adhesives; these defects undermine the tooth-composite bond. Our group recently analyzed phase partitioning of dentin adhesives using high-performance liquid chromatography (HPLC). The concentration measurements provided by HPLC offered a more thorough representation of current adhesive performance and elucidated directions to be taken for further improvement. The sample preparation and instrument analysis using HPLC are, however, time-consuming and labor-intensive. The objective of this work was to develop a methodology for rapid, reliable, and accurate quantitative analysis of near-equilibrium phase partitioning in adhesives exposed to conditions simulating the wet oral environment. Analysis by Fourier transform infrared (FT-IR) spectroscopy in combination with multivariate statistical methods, including partial least squares (PLS) regression and principal component regression (PCR), were used for multivariate calibration to quantify the compositions in separated phases. Excellent predictions were achieved when either the hydrophobic-rich phase or the hydrophilic-rich phase mixtures were analyzed. These results indicate that FT-IR spectroscopy has excellent potential as a rapid method of detection and quantification of dentin adhesives that experience phase separation under conditions that simulate the wet oral environment.

  12. Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) for Rapid Determination of Microbial Cell Lipid Content: Correlation with Gas Chromatography-Mass Spectrometry (GC-MS).

    Science.gov (United States)

    Millan-Oropeza, Aaron; Rebois, Rolando; David, Michelle; Moussa, Fathi; Dazzi, Alexandre; Bleton, Jean; Virolle, Marie-Joelle; Deniset-Besseau, Ariane

    2017-10-01

    There is a growing interest worldwide for the production of renewable oil without mobilizing agriculture lands; fast and reliable methods are needed to identify highly oleaginous microorganisms of potential industrial interest. The aim of this study was to demonstrate the relevance of attenuated total reflection (ATR) spectroscopy to achieve this goal. To do so, the total lipid content of lyophilized samples of five Streptomyces strains with varying lipid content was assessed with two classical quantitative but time-consuming methods, gas chromatography-mass spectrometry (GC-MS) and ATR Fourier transform infrared (ATR FT-IR) spectroscopy in transmission mode with KBr pellets and the fast ATR method, often questioned for its lack of reliability. A linear correlation between these three methods was demonstrated allowing the establishment of equations to convert ATR values expressed as CO/amide I ratio, into micrograms of lipid per milligram of biomass. The ATR method proved to be as reliable and quantitative as the classical GC-MS and FT-IR in transmission mode methods but faster and more reproducible than the latter since it involves far less manipulation for sample preparation than the two others. Attenuated total reflection could be regarded as an efficient fast screening method to identify natural or genetically modified oleaginous microorganisms by the scientific community working in the field of bio-lipids.

  13. Conformational study of sarcosine as probed by matrix-isolation FT-IR spectroscopy and molecular orbital calculations

    OpenAIRE

    Gómez-Zavaglia, Andrea; Fausto, R.

    2003-01-01

    Sarcosine (N-methylglycine) has been studied by matrix-isolation FT-IR spectroscopy and molecular orbital calculations undertaken at the DFT/B3LYP and MP2 levels of theory with the 6-311++G(d, p) and 6-31++G(d, p) basis set, respectively. Eleven different conformers were located in the potential energy surface (PES) of sarcosine, with the ASC conformer being the ground conformational state. This form is analogous to the glycine most stable conformer and is characterized by a NH...O= intramole...

  14. Imaging of lipids in atherosclerotic lesion in aorta from ApoE/LDLR-/- mice by FT-IR spectroscopy and Hierarchical Cluster Analysis.

    Science.gov (United States)

    P Wrobel, Tomasz; Mateuszuk, Lukasz; Chlopicki, Stefan; Malek, Kamilla; Baranska, Malgorzata

    2011-12-21

    Spectroscopy-based approaches can provide an insight into the biochemical composition of a tissue sample. In the present work Fourier transform infrared (FT-IR) spectroscopy was used to develop a reliable methodology to study the content of free fatty acids, triglycerides, cholesteryl esters as well as cholesterol in aorta from mice with atherosclerosis (ApoE/LDLR(-/-) mice). In particular, distribution and concentration of palmitic, oleic and linoleic acid derivatives were analyzed. Spectral analysis of pure compounds allowed for clear discrimination between free fatty acids and other similar moieties based on the carbonyl band position (1699-1710 cm(-1) range). In order to distinguish cholesteryl esters from triglycerides a ratio of carbonyl band to signal at 1010 cm(-1) was used. Imaging of lipids in atherosclerotic aortic lesions in ApoE/LDLR(-/-) mice was followed by Hierarchical Cluster Analysis (HCA). The aorta from C57Bl/6J control mice (fed with chow diet) was used for comparison. The measurements were completed with an FT-IR spectrometer equipped with a 128 × 128 FPA detector. In cross-section of aorta from ApoE/LDLR(-/-) mice a region of atherosclerotic plaque was clearly identified by HCA, which was later divided into 2 sub-regions, one characterized by the higher content of cholesterol, while the other by higher contents of cholesteryl esters. HCA of tissues deposited on normal microscopic glass, hence limited to the 2200-3800 cm(-1) spectral range, also identified a region of atherosclerotic plaque. Importantly, this region correlates with the area stained by standard histological staining for atherosclerotic plaque (Oil Red O). In conclusion, the use of FT-IR and HCA may provide a novel tool for qualitative and quantitative analysis of contents and distribution of lipids in atherosclerotic plaque.

  15. Spectroelectrochemical study of polyphenylene by in situ external reflection FT-IR spectroscopy. Pt. 2

    International Nuclear Information System (INIS)

    Kvarnstroem, C.; Ivaska, A.

    1994-01-01

    In situ external reflection FT-IR measurements are performed during cyclic voltammetric scans on electrochemically polymerized polyphenylene films. The films are polymerized either in 0.1 or 0.8 M biphenyl in 0.1 M TBABF 4 in acetonitrile. Changes in the IR spectrum of films of different thicknesses are studied when the films are potentially cycled from the neutral to the oxidized states of the polymer. No differences between films made in high or low dimer concentration can be observed in the spectra. The potential-dependent insertion and expulsion of solvent, residual water, anions and cations in and out of the film have different behaviour in films of different thicknesses. Changes in the structure of the segments in the film, from the benzenoid form into the quinoid form, can be followed. Differences between the first and subsequent cyclic potential scans are observed. (orig.)

  16. Spectroelectrochemical study of polyphenylene by in situ external reflection FT-IR spectroscopy. Pt. 1

    International Nuclear Information System (INIS)

    Kvarnstroem, C.; Ivaska, A.

    1994-01-01

    In situ spectroelectrochemical measurements with external reflection FT-IR are performed at different stages of polymerization of 0.05, 0.1 and 0.8 M biphenyl in 0.1 M TBABF 4 in acetonitrile. The biphenyl concentration is not found to have any effect on the structure of the polymer formed. Formation of oligomers and the ratio of ortho/para-substituted polymer chains during film growth are studied. The first coupling of dimers to oligomers is found to take place in the vicinity of the electrode surface and at a later stage of polymerization the oligomers start to form polymer film on the electrode. A mixed para and ortho coupling resulting in crosslinking between chains is observed already at the early stage of polymerization. However, when a lower current density is used a more ordered polymer structure is obtained. A breakdown of the polymer film due to overoxidation can be seen when the potential is increased to 2.0 V. (orig.)

  17. Pressure-modulation dynamic attenuated-total-reflectance (ATR) FT-IR spectroscopy

    Science.gov (United States)

    Marcott, C.; Story, G. M.; Noda, I.; Bibby, A.; Manning, C. J.

    1998-06-01

    A single-reflectance attenuated-total-reflectance (ATR) accessory with a diamond internal-reflection element was modified by the addition of a piezoelectric transducer. Initial dynamic pressure-modulation experiments have been performed in the sample compartment of a step-scanning FT-IR spectrometer. A sinusoidal pressure modulation applied to samples of isotactic polypropylene and linear low density polyethylene resulted in dynamic responses which appear to be similar to those observed in previous dynamic 2D IR experiments. Preliminary pressure-modulation dynamic ATR results are also reported for a styrene-butadiene-styrene triblock copolymer. The new method has the advantages that a much wider variety of sample types and geometries can be studied and less sample preparation is required. Dynamic 2D IR experiments carried out by ATR no longer require thin films of large area and sufficient strength to withstand the dynamic strain applied by a rheometer. The ability to obtain dynamic IR spectroscopic information from a wider variety of sample types and thicknesses would greatly expand the amount of useful information that could be extracted from normally complicated, highly overlapped IR spectra.

  18. FT-IR spectroscopy: A powerful tool for studying the inter- and intraspecific biodiversity of cultivable non-Saccharomyces yeasts isolated from grape must.

    Science.gov (United States)

    Grangeteau, Cédric; Gerhards, Daniel; Terrat, Sebastien; Dequiedt, Samuel; Alexandre, Hervé; Guilloux-Benatier, Michèle; von Wallbrunn, Christian; Rousseaux, Sandrine

    2016-02-01

    The efficiency of the FT-IR technique for studying the inter- and intra biodiversity of cultivable non-Saccharomyces yeasts (NS) present in different must samples was examined. In first, the capacity of the technique FT-IR to study the global diversity of a given sample was compared to the pyrosequencing method, used as a reference technique. Seven different genera (Aureobasidium, Candida, Cryptococcus, Hanseniaspora, Issatchenkia, Metschnikowia and Pichia) were identified by FT-IR and also by pyrosequencing. Thirty-eight other genera were identified by pyrosequencing, but together they represented less than 6% of the average total population of 6 musts. Among the species identified, some of them present organoleptic potentials in winemaking, particularly Starmerella bacillaris (synonym Candidazemplinina). So in a second time, we evaluated the capacity of the FT-IR technique to discriminate the isolates of this species because few techniques were able to study intraspecific NS yeast biodiversity. The results obtained were validated by using a classic method as ITS sequencing. Biodiversity at strain level was high: 19 different strains were identified from 58 isolates. So, FT-IR spectroscopy seems to be an accurate and reliable method for identifying major genera present in the musts. The two biggest advantages of the FT-IR are the capacity to characterize intraspecific biodiversity of non-Saccharomyces yeasts and the possibility to discriminate a lot of strains. Copyright © 2015 Elsevier B.V. All rights reserved.

  19. Characterization of soil organic matter by FT-IR spectroscopy and its relationship with chlorpyrifos sorption.

    Science.gov (United States)

    Parolo, María Eugenia; Savini, Mónica Claudia; Loewy, Ruth Miriam

    2017-07-01

    Sorption of non-ionic organic compounds to soil is usually expressed as the carbon-normalized partition coefficient (K OC ) assuming that the main factor that influences the amount sorbed is the organic carbon content (OC) of the soil. However, K OC can vary across a range of soils. The influence of certain soil characteristics on the chlorpyrifos K OC values variation for 12 representative soils of the Northpatagonian Argentinian region with different physicochemical properties was investigated for this study. The chlorpyrifos sorption coefficients normalized by the OC content were experimentally obtained using the batch equilibrium method; the K OC values ranged between 9000-20,000 L kg -1 . The soil characteristics assessed were pH, clay content and spectral data indicative of soil organic matter (SOM) quality measured by FT-IR on the whole soil. The bands considered in the spectroscopic analyses were those corresponding to the aliphatic components, 2947-2858 cm -1 (band A) and the hydrophilic components, 1647-1633 cm -1 (band B). A significant relationship was found (R 2  = 0.66) between chlorpyrifos sorption (K OC ) and the variables pH and A/B height band ratio. The correlation between the values predicted by the derived model and the experimental data was significant (r = 0.89 p chlorpyrifos sorption coefficient through the use of a simple, rapid, and environmentally-friendly measurement. K OC analysis in relation to soil properties represents a valuable contribution to the understanding of the attenuation phenomena of the organic contaminants off-site migration in the environment. Copyright © 2017 Elsevier Ltd. All rights reserved.

  20. Raman and Fourier Transform Infrared (FT-IR) Mineral to Matrix Ratios Correlate with Physical Chemical Properties of Model Compounds and Native Bone Tissue.

    Science.gov (United States)

    Taylor, Erik A; Lloyd, Ashley A; Salazar-Lara, Carolina; Donnelly, Eve

    2017-10-01

    Raman and Fourier transform infrared (FT-IR) spectroscopic imaging techniques can be used to characterize bone composition. In this study, our objective was to validate the Raman mineral:matrix ratios (ν 1 PO 4 :amide III, ν 1 PO 4 :amide I, ν 1 PO 4 :Proline + hydroxyproline, ν 1 PO 4 :Phenylalanine, ν 1 PO 4 :δ CH 2 peak area ratios) by correlating them to ash fraction and the IR mineral:matrix ratio (ν 3 PO 4 :amide I peak area ratio) in chemical standards and native bone tissue. Chemical standards consisting of varying ratios of synthetic hydroxyapatite (HA) and collagen, as well as bone tissue from humans, sheep, and mice, were characterized with confocal Raman spectroscopy and FT-IR spectroscopy and gravimetric analysis. Raman and IR mineral:matrix ratio values from chemical standards increased reciprocally with ash fraction (Raman ν 1 PO 4 /Amide III: P Raman ν 1 PO 4 /Amide I: P Raman ν 1 PO 4 /Proline + Hydroxyproline: P Raman ν 1 PO 4 /Phenylalanine: P Raman ν 1 PO 4 /δ CH 2 : P Raman and IR mineral:matrix ratio values were strongly correlated ( P Raman mineral:matrix bone composition parameter correlates strongly to ash fraction and to its IR counterpart. Finally, the mineral:matrix ratio values of the native bone tissue are similar to those of both chemical standards and theoretical values, confirming the biological relevance of the chemical standards and the characterization techniques.

  1. Development of C-lignin with G/S-lignin and lipids in orchid seed coats – an unexpected diversity exposed by ATR-FT-IR spectroscopy

    DEFF Research Database (Denmark)

    Barsberg, Søren Talbro; Lee, Y.-I.; Rasmussen, Hanne Nina

    2018-01-01

    Cite this article: Barsberg ST, Lee Y-I, Rasmussen HN. Development of C-lignin with G/S-lignin and lipids in orchid seed coats – an unexpected diversity exposed by ATR-FT-IR spectroscopy. Seed Science Research https:// doi.org/10.1017/S0960258517000344......Cite this article: Barsberg ST, Lee Y-I, Rasmussen HN. Development of C-lignin with G/S-lignin and lipids in orchid seed coats – an unexpected diversity exposed by ATR-FT-IR spectroscopy. Seed Science Research https:// doi.org/10.1017/S0960258517000344...

  2. A new Density Functional Theory (DFT) based method for supporting the assignment of vibrational signatures of mannan and cellulose—Analysis of palm kernel cake hydrolysis by ATR-FT-IR spectroscopy as a case study

    DEFF Research Database (Denmark)

    Barsberg, Søren Talbro; Sanadi, Anand Ramesh; Jørgensen, Henning

    2011-01-01

    Attenuated Total Reflectance (ATR) FT-IR spectroscopy gives in situ information on molecular concentration, organization and interactions in plant cell walls. We demonstrate its potential for further developments by a case study which combines ATR-FT-IR spectroscopy with a recently published DFT...... a decreasing degree of polymerization to be a plausible cause, although others may interfere. Keywords: Cellulose; Mannan; FT-IR; DFT; Molecular modelling; Palm kernel...

  3. FT-Raman and FT-IR spectroscopy of synthetic Mg/Zn/Al-hydrotalcites

    International Nuclear Information System (INIS)

    Leishman, N.; Kloprogge, J.T.; Fry, R.; Frost, R.L.

    1998-01-01

    Full text: Hydrotalcites, also known as layered double hydroxides, are less well known and more diffuse in nature than cationic clays. They can be visualised as positively charged hydroxide layers comparable to brucite in which a part of the Mg 2+ is substituted by a trivalent metal like Al 3+ or Fe 3+ separated by charge compensating mostly hydrated interlayer anions. In synthetic hydrotalcites a broad range of compositions are possible of the type [M 2+ 1-x M 3+ x (OH) 2 ][A n- ] x/n -yH 2 O, where M 2+ and M 3+ are the di- and trivalent cations in the octahedral positions within the hydroxide layers with x between 0.17 and 0.33. A n- is an exchangeable interlayer anion. The hydrotalcites with Mg/Zn/Al atomic ratios of 6/0/2, 4/2/2, 2/4/2 and 0/6/2 were synthesised by the slow simultaneous addition of a mixed aluminum-magnesium-zinc nitrate solution and a NaOH solution under vigorous stirring buffering the pH at ± 10. The products were washed to eliminate excess salt and dried at 60 deg C. The nature of the resulting material was checked by XRD and TEM. Both proved the materials to exist of only crystalline hydrotalcite except for the Zn 6 Al 2 (OH) 16 CO 3 .nH 2 O, which contained some unidentified products. The infrared and Raman spectra of synthetic hydrotalcites with different Mg/Zn ratios reveal complicated spectra. Based on the differences in the spectra between the various hydrotalcites and comparison to the comparable hydroxides and hydroxycarbonates a much more detailed band assignment can be made than has been published before

  4. Evaluation of Salmon Adhesion on PET-Metal Interface by ATR, FT-IR, and Raman Spectroscopy

    Directory of Open Access Journals (Sweden)

    E. Zumelzu

    2015-01-01

    Full Text Available The material employed in this study is an ecoefficient, environmentally friendly, chromium (VI-free (noncarcinogenic metal polymer. The originality of the research lies in the study of the effect of new production procedures of salmon on metal packaging with multilayer polyethylene terephthalate (PET polymer coatings. Our hypothesis states that the adhesion of postmortem salmon muscles to the PET polymer coating produces surface and structural changes that affect the functionality and limit the useful life of metal containers, compromising therefore their recycling capacity as ecomaterials. This work is focused on studying the effects of the biochemical changes of postmortem salmon on the PET coating and how muscle degradation favors adhesion to the container. The experimental design considered a series of laboratory tests of containers simulating the conditions of canned salmon, chemical and physical tests of food-contact canning to evaluate the adhesion, and characterization of changes in the multilayer PET polymer by electron microscopy, ATR, FT-IR, and Raman spectroscopy analyses. The analyses determined the effect of heat treatment of containers on the loss of freshness of canned fish and the increased adhesion to the container wall, and the limited capability of the urea treatment to remove salmon muscle from the container for recycling purposes.

  5. Applications of FT-IR spectrophotometry in cancer diagnostics.

    Science.gov (United States)

    Bunaciu, Andrei A; Hoang, Vu Dang; Aboul-Enein, Hassan Y

    2015-01-01

    This review provides a brief background to the application of infrared spectroscopy, including Fourier transform-infrared spectroscopy, in biological fluids. It is not meant to be complete or exhaustive but to provide the reader with sufficient background for selected applications in cancer diagnostics. Fourier transform-infrared spectroscopy (FT-IR) is a fast and nondestructive analytical method. The infrared spectrum of a mixture serves as the basis to quantitate its constituents, and a number of common clinical chemistry tests have proven to be feasible using this approach. This review focuses on biomedical FT-IR applications, published in the period 2009-2013, used for early detection of cancer through qualitative and quantitative analysis.

  6. Minerals from Macedonia. XII. The dependence of quartz and opal color on trace element composition - AAS, FT IR and micro-Raman spectroscopy study

    International Nuclear Information System (INIS)

    Makreski, Petre; Jovanovski, Gligor; Stafilov, Trajce; Boev, Blazho

    2004-01-01

    The dependence of the color of quartz and opal natural minerals, collected from different localities in the Republic of Macedonia (Alinci, Belutche, Budinarci, Mariovo, Sasa, Sazhdevo, Chanishte, Cheshinovo, Zletovo) on their element composition is studied using Fourier transform infrared spectroscopy (FT IR), micro-Raman spectroscopy and atomic absorption spectrometry (AAS). In order to determine the content of different trace elements (Al, Cd, Ca, Co, Cr, Cu, Fe, K, Mg, Mn, Na, Ni, Pb and Zn), 15 quartz and 2 opal mineral samples, using flame atomic absorption spectrometry (FAAS) and Zeeman electrothermal atomic absorption spectrometry (ETAAS) are studied. To avoid matrix interferences, the method for elimination of silicium is proposed. Optimal instrumental parameters for ETAAS determination (temperature and time for drying, pyrolysis and atomizing) are established by extensive testing for each investigated element. It is found that the milky white color of quartz minerals is due to the presence of traces of Ca, the appearance of black color is the result of the existence of Pb, Mn and Al impurities, and the occurrence of Fe and Cr introduce appearance of red and green color, respectively. Preliminary identification of the minerals is based on the comparison of our results, obtained by using the infrared and Raman vibrational spectroscopy, with the corresponding literature data for the analogous mineral species originating all over the world. An overview of the basic morphological and physico-chemical characteristics of the quartz and opal minerals and the geology of the localities is given. The colored pictures of the studied quartz and opal minerals are presented as well. (Author)

  7. Discrimination of edible oils and fats by combination of multivariate pattern recognition and FT-IR spectroscopy: A comparative study between different modeling methods

    Science.gov (United States)

    Javidnia, Katayoun; Parish, Maryam; Karimi, Sadegh; Hemmateenejad, Bahram

    2013-03-01

    By using FT-IR spectroscopy, many researchers from different disciplines enrich the experimental complexity of their research for obtaining more precise information. Moreover chemometrics techniques have boosted the use of IR instruments. In the present study we aimed to emphasize on the power of FT-IR spectroscopy for discrimination between different oil samples (especially fat from vegetable oils). Also our data were used to compare the performance of different classification methods. FT-IR transmittance spectra of oil samples (Corn, Colona, Sunflower, Soya, Olive, and Butter) were measured in the wave-number interval of 450-4000 cm-1. Classification analysis was performed utilizing PLS-DA, interval PLS-DA, extended canonical variate analysis (ECVA) and interval ECVA methods. The effect of data preprocessing by extended multiplicative signal correction was investigated. Whilst all employed method could distinguish butter from vegetable oils, iECVA resulted in the best performances for calibration and external test set with 100% sensitivity and specificity.

  8. Characterization of additives typically employed in EPDM formulations by using FT-IR of gaseous pyrolyzates

    Directory of Open Access Journals (Sweden)

    Natália Beck Sanches

    2014-06-01

    Full Text Available In this study, Fourier transform infrared spectroscopy (FT-IR was employed to investigate the gaseous pyrolysis products of ethylene - propylene - diene rubber (EPDM. The objective was to evaluate the potential of FT-IR analysis of gaseous pyrolyzates (PY-G/FT-IR for characterization of EPDM additives. Two EPDM formulations, containing additives typically employed in EPDM rubbers, were analyzed. Initially, gaseous pyrolysis products from paraffin oil, stearic acid, 2,2,4-trimethyl-1,2-dihydroquinoline, tetramethylthiuram monosulfide (TMTM, tetramethylthiuram disulfide (TMTD, and 2-mercaptobenzothiazole (MBT were characterized separately, and their main absorptions were identified. Subsequently, the gaseous pyrolysis products of raw, unvulcanized, and vulcanized EPDM formulations were analyzed. The similarities observed in the FT-IR spectra of unvulcanized and vulcanized EPDM show that the vulcanization process does not interfere with the pyrolysis products. The identification of the functional groups of the studied additives was possible in both unvulcanized and vulcanized EPDM samples, without solvent extraction. Results also demonstrate that the PY-G/FT-IR technique can identify additives containing sulfur in concentrations as low as 1.4 phr (1.26% in both unvulcanized and vulcanized EPDM. However, the method showed some limitation due to overlapping and to similarities of TMTM and TMTD PY-G/FT-IR spectra, which could not be distinguished from each other. The PY-G/FT-IR technique is a faster and cheaper alternative to the sophisticated techniques usually applied to detection of additives in rubbers.

  9. Speciation of organic matter in sandy soil size fractions as revealed by analytical pyrolysis (Py-GC/MS) and FT-IR spectroscopy

    Science.gov (United States)

    Jiménez-Morillo, Nicasio T.; González-Vila, Francisco J.; Jordán, Antonio; Zavala, Lorena M.; de la Rosa, José M.; González-Pérez, José A.

    2015-04-01

    This research deals with the assessment of organic matter structural differences in soil physical fractions before and after lipid extractions. Soil samples were collected in sandy soils, Arenosols (WRB 2006) from the Doñana National Park (SW Spain) under different vegetation cover: cork oak (Quercus suber, QS), eagle fern (Pteridium aquilinum, PA), pine (Pinus pinea, PP) and rockrose (Halimium halimifolium, HH). Two size fractions; coarse (C: 1-2 mm) and fine (F: 0.05-0.25 mm) were studied from each soil. . In addition, the two fractions from each soil were exhaustively Soxhlet extracted with a Dichlorometane-Methanol (3:1) mixture to obtain the lipid-free fractions (LF) from each size fraction (LFC and LFF). The composition of the organic matter at a molecular level in the different soil fractions was approached by analytical pyrolysis (Py-GC/MS) and FT-IR spectroscopy. These techniques are complementary and have been found suitable for the structural characterization of complex organic matrices (Moldoveanu, 1998; Piccolo and Stevenson, 1982); whereas Py-GC/MS provides detailed structural information of individual compounds present and a finger-printing of soil organic matter, FT-IR is informative about major functional groups present. The advantages of these techniques are well known: no need for pretreatment are fast to perform, highly reproducible and only small amount of samples are needed. Soil size fractions show contrasting differences in organic matter content (C 4-7 % and F > 40 %) and conspicuous differences were found in the pyrolysis products released by the fractions studied. The main families of pyrolysis compounds have well defined macromolecular precursors, such as lignin, polypeptides, polysaccharides and lipids (González-Vila et al., 2001). The C fractions yield higher relative abundance of lignin and polysaccharide derived pyrolysis compounds. Regarding the differences in the soil organic matter as affected by the different vegetation covers

  10. DETERMINATION OF CRYSTALLINITY INDEX OF CARBOHYDRATE COMPONENTS IN HEMP (CANNABIS SATIVA L. WOODY CORE BY MEANS OF FT-IR SPECTROSCOPY

    Directory of Open Access Journals (Sweden)

    Esat Gümüşkaya

    2005-04-01

    Full Text Available In this study; it was investigated chemical compositions of hemp woody core and changes in crystallinity index of its carbohydrate components by using FT-IR spectroscopy was investigated. It was determined that carbohyrate components ratio in hemp woody core were similar to that in hard wood, but lignin content in hemp woody core was higher than in hard wood. Crystallinity index of carbohydrate components in hemp woody core increased by removing amorphous components. It was designated that monoclinic structure in hemp woody core and its carbohydrate components was dominant, but triclinic ratio increased by treated chemical isolation of carbohydrate from hemp woody core.

  11. Correcting the effect of refraction and dispersion of light in FT-IR spectroscopic imaging in transmission through thick infrared windows.

    Science.gov (United States)

    Chan, K L Andrew; Kazarian, Sergei G

    2013-01-15

    Transmission mode is one of the most common sampling methods for FT-IR spectroscopic imaging because the spectra obtained generally have a reasonable signal-to-noise ratio. However, dispersion and refraction of infrared light occurs when samples are sandwiched between infrared windows or placed underneath a layer of liquid. Dispersion and refraction cause infrared light to focus with different focal lengths depending on the wavelength (wavenumber) of the light. As a result, images obtained are in focus only at a particular wavenumber while they are defocused at other wavenumber values. In this work, a solution to correct this spread of focus by means of adding a lens on top of the infrared transparent window, such that a pseudo hemisphere is formed, has been investigated. Through this lens (or pseudo hemisphere), refraction of light is removed and the light across the spectral range has the same focal depth. Furthermore, the lens acts as a solid immersion objective and an increase of both magnification and spatial resolution (by 1.4 times) is demonstrated. The spatial resolution was investigated using an USAF resolution target, showing that the Rayleigh criterion can be achieved, as well as a sample with a sharp polymer interface to indicate the spatial resolution that can be expected in real samples. The reported approach was used to obtain chemical images of cross sections of cancer tissue and hair samples sandwiched between infrared windows showing the versatility and applicability of the method. In addition to the improved spatial resolution, the results reported herein also demonstrate that the lens can reduce the effect of scattering near the edges of tissue samples. The advantages of the presented approach, obtaining FT-IR spectroscopic images in transmission mode with the same focus across all wavenumber values and simultaneous improvement in spatial resolution, will have wide implications ranging from studies of live cells to sorption of drugs into tissues.

  12. Evaluation of a setting reaction pathway in the novel composite TiHA-CSD bone cement by FT-Raman and FT-IR spectroscopy

    Science.gov (United States)

    Paluszkiewicz, Czesława; Czechowska, Joanna; Ślósarczyk, Anna; Paszkiewicz, Zofia

    2013-02-01

    The aim of this study was to determine a setting reaction pathway in a novel, surgically handy implant material, based on calcium sulfate hemihydrate (CSH) and titanium doped hydroxyapatite (TiHA). The previous studies confirmed superior biological properties of TiHA in comparison to the undoped hydroxyapatite (HA) what makes it highly attractive for future medical applications. In this study the three types of titanium modified HA powders: untreated, calcined at 800 °C, sintered at 1250 °C and CSH were used to produce bone cements. The Fourier Transform-InfraRed (FT-IR) spectroscopy and Raman spectroscopy were applied to evaluate processes taking place during the setting of the studied materials. Our results undoubtedly confirmed that the reaction pathways and the phase compositions differed significantly for set cements and were dependent on the initial heat treatment of TiHA powder. Final materials were multiphase composites consisting of calcium sulfate dihydrate, bassanite, tricalcium phosphate, hydroxyapatite and calcium titanate (perovskite). The FT-IR and Scanning Electron Microscopy (SEM) measurements performed after the incubation of the cement samples in the simulated body fluid (SBF), indicate on high bioactive potential of the obtained bone cements.

  13. Sulfato/thiosulfato reducing bacteria characterization by FT-IR spectroscopy: a new approach to biocorrosion control.

    Science.gov (United States)

    Rubio, Celine; Ott, Christelle; Amiel, Caroline; Dupont-Moral, Isabelle; Travert, Josette; Mariey, Laurence

    2006-03-01

    Sulfato and Thiosulfato Reducing Bacteria (SRB, TRB) can induce corrosion process on steel immersed in seawater. This phenomenon, called biocorrosion, costs approximatively 5 billion euros in France each year. We provide the first evidence that Fourier Transformed InfraRed (FTIR) spectroscopy is a competitive technique to evaluate the sulfurogen flora involved in biocorrosion in comparison with time consuming classical identification methods or PCR analyses. A great discrimination was obtained between SRB, TRB and some contamination bacteria known to be present in seawater and seem to be able to reduce sulfate under particular conditions. Moreover, this preliminary study demonstrates that FTIR spectroscopic and genotypic results present a good correlation (these results are confirmed by other data obtained before or later, data not shown here). The advantages gained by FTIR spectroscopy are to give information on strain phenotype and bacterial metabolism which are of great importance in corrosion processes.

  14. Automated Fast Screening Method for Cocaine Identification in Seized Drug Samples Using a Portable Fourier Transform Infrared (FT-IR) Instrument.

    Science.gov (United States)

    Mainali, Dipak; Seelenbinder, John

    2016-05-01

    Quick and presumptive identification of seized drug samples without destroying evidence is necessary for law enforcement officials to control the trafficking and abuse of drugs. This work reports an automated screening method to detect the presence of cocaine in seized samples using portable Fourier transform infrared (FT-IR) spectrometers. The method is based on the identification of well-defined characteristic vibrational frequencies related to the functional group of the cocaine molecule and is fully automated through the use of an expert system. Traditionally, analysts look for key functional group bands in the infrared spectra and characterization of the molecules present is dependent on user interpretation. This implies the need for user expertise, especially in samples that likely are mixtures. As such, this approach is biased and also not suitable for non-experts. The method proposed in this work uses the well-established "center of gravity" peak picking mathematical algorithm and combines it with the conditional reporting feature in MicroLab software to provide an automated method that can be successfully employed by users with varied experience levels. The method reports the confidence level of cocaine present only when a certain number of cocaine related peaks are identified by the automated method. Unlike library search and chemometric methods that are dependent on the library database or the training set samples used to build the calibration model, the proposed method is relatively independent of adulterants and diluents present in the seized mixture. This automated method in combination with a portable FT-IR spectrometer provides law enforcement officials, criminal investigators, or forensic experts a quick field-based prescreening capability for the presence of cocaine in seized drug samples. © The Author(s) 2016.

  15. Comparison of Fiber Optic and Conduit Attenuated Total Reflection (ATR) Fourier Transform Infrared (FT-IR) Setup for In-Line Fermentation Monitoring.

    Science.gov (United States)

    Koch, Cosima; Posch, Andreas E; Herwig, Christoph; Lendl, Bernhard

    2016-12-01

    The performance of a fiber optic and an optical conduit in-line attenuated total reflection mid-infrared (IR) probe during in situ monitoring of Penicillium chrysogenum fermentation were compared. The fiber optic probe was connected to a sealed, portable, Fourier transform infrared (FT-IR) process spectrometer via a plug-and-play interface. The optical conduit, on the other hand, was connected to a FT-IR process spectrometer via a knuckled probe with mirrors that had to be adjusted prior to each fermentation, which were purged with dry air. Penicillin V (PenV) and its precursor phenoxyacetic acid (POX) concentrations were determined by online high-performance liquid chromatography and the obtained concentrations were used as reference to build partial least squares regression models. Cross-validated root-mean-square errors of prediction were found to be 0.2 g L -1 (POX) and 0.19 g L -1 (PenV) for the fiber optic setup and 0.17 g L -1 (both POX and PenV) for the conduit setup. Higher noise-levels and spectrum-to-spectrum variations of the fiber optic setup lead to higher noise of estimated (i.e., unknown) POX and PenV concentrations than was found for the conduit setup. It seems that trade-off has to be made between ease of handling (fiber optic setup) and measurement accuracy (optical conduit setup) when choosing one of these systems for bioprocess monitoring. © The Author(s) 2016.

  16. Quantitative gas analysis with FT-IR

    DEFF Research Database (Denmark)

    Bak, J.; Larsen, A.

    1995-01-01

    Calibration spectra of CO in the 2.38-5100 ppm concentration range (22 spectra) have been measured with a spectral resolution of 4 cm(-1), in the mid-IR (2186-2001 cm(-1)) region, with a Fourier transform infrared (FT-IR) instrument. The multivariate calibration method partial least-squares (PLS1...

  17. Characterization of Archaeological Sediments Using Fourier Transform Infrared (FT-IR) and Portable X-ray Fluorescence (pXRF): An Application to Formative Period Pyro-Industrial Sites in Pacific Coastal Southern Chiapas, Mexico.

    Science.gov (United States)

    Neff, Hector; Bigney, Scott J; Sakai, Sachiko; Burger, Paul R; Garfin, Timothy; George, Richard G; Culleton, Brendan J; Kennett, Douglas J

    2016-01-01

    Archaeological sediments from mounds within the mangrove zone of far-southern Pacific coastal Chiapas, Mexico, are characterized in order to test the hypothesis that specialized pyro-technological activities of the region's prehistoric inhabitants (salt and ceramic production) created the accumulations visible today. Fourier transform infrared spectroscopy (FT-IR) is used to characterize sediment mineralogy, while portable X-ray fluorescence (pXRF) is used to determine elemental concentrations. Elemental characterization of natural sediments by both instrumental neutron activation analysis (INAA) and pXRF also contribute to understanding of processes that created the archaeological deposits. Radiocarbon dates combined with typological analysis of ceramics indicate that pyro-industrial activity in the mangrove zone peaked during the Late Formative and Terminal Formative periods, when population and monumental activity on the coastal plain and piedmont were also at their peaks. © The Author(s) 2015.

  18. Characterization of banana peel by scanning electron microscopy and FT-IR spectroscopy and its use for cadmium removal.

    Science.gov (United States)

    Memon, Jamil R; Memon, Saima Q; Bhanger, M I; Memon, G Zuhra; El-Turki, A; Allen, Geoffrey C

    2008-10-15

    This study describes the use of banana peel, a commonly produced fruit waste, for the removal of Cd(II) from environmental and industrial wastewater. The banana peel was characterized by FT-IR and scanning electron microscopy (SEM) coupled with energy dispersive X-ray (EDX) analysis. The parameters pH, contact time, initial metal ion concentration and temperature were investigated and found to be rapid ( approximately 97% within 10 min). The Langmuir adsorption isotherm was used to describe partitioning behavior for the system at room temperature. The value of Q(L) was found to be (35.52 mg g(-1)) higher than the previously reported materials. The binding of metal ions was found to be pH-dependent with the optimal sorption occurring at pH 8. The retained species were eluted with 5 mL of 5 x 10(-3)M HNO(3) with the detection limit of 1.7 x 10(-3)mg L(-1). Kinetics of sorption followed the pseudo-first-order rate equation with the rate constant k, equal to 0.13+/-0.01 min(-1). Thermodynamic parameters such as Gibbs free energy at 303K (-7.41+/-0.13 kJ mol(-1)) and enthalpy (40.56+/-2.34 kJ mol(-1)) indicated the spontaneous and endothermic nature of the sorption process. The developed method was utilized for the removal of Cd(II) ions from environmental and industrial wastewater samples using flame atomic absorption spectrophotometer (FAAS).

  19. Determination of free radical scavenger agent efficiency in Syrian consumed sunflower oil using FT-IR spectroscopy

    International Nuclear Information System (INIS)

    Allaf, A. W.; Al-Zier, A.

    2013-06-01

    Edible oils can be oxidized spontaneously by thermal process in the presence of atmospheric oxygen causing an oxidation to these oils and forming the hydroperoxides; this oxidative process is a major cause of cooking oils deterioration. Many synthetic or natural antioxidants additives have been used as free radical scavenger agent. In this work, Eugenol methylether has been used as free radical scavenger agent at three different concentrations to heated sunflower oil at 160°C for ten hours using Fourier transform infrared (FTIR) spectroscopy for analysis and evaluations. Before any additives, three characteristic absorption bands were observed at 3544, 3473 and 3290 cm-1 in heated oil. The recorded bands were assigned to 7Tthe unbounded7T, 7Tbounded 7Thydroperoxide or free alcohols 7Tgroups7T and to the O-H stretching alcohol associated group, respectively. After the addition of Eugenol methylether at 0.8 mL/L concentration, the bands intensity of hydroperoxide formation content is reduced. It has been shown that the free radical scavenger agent plays an acceptable role in reducing the hydroperoxide formation content as the result of thermal oxidation. It is proved that FTIR spectroscopy is an effective analytical tool for such investigatio (author).

  20. TG/FT-IR characterization of additives typically employed in EPDM formulations

    Directory of Open Access Journals (Sweden)

    Natália Beck Sanches

    2015-06-01

    Full Text Available AbstractThermogravimetric analysis coupled to Fourier transform infrared spectroscopy (TG/FT-IR is a very popular technique for rubbers characterization. It involves analyses of the base polymer and additives. Ethylene–propylene–diene (EPDM rubbers are frequently investigated by TG/FT-IR; however, the focus has been the degradation temperature range of the polymer. In this study, unvulcanized and vulcanized EPDM rubber and its additives were investigated by TG/FT-IR, without solvent extraction, and in a wide temperature range. Initially, the additives were individually characterized. TG/FT-IR identified the characteristic groups of all the additives analyzed and distinguished them from each other. Afterwards, unvulcanized and vulcanized EPDM rubbers were investigated without prior extraction.TG/FT-IR detected absorptions due to the additives tetramethylthiuram monosulfide and 2-mercaptobenzothiazole. Both of these sulfur-containing additives were present in the EPDM formulation at concentrations of 0.7 phr (0.63 wt %. The TG/FT-IR technique had some limitations, because not all the additives in EPDM rubber were detected. Paraffin oil, stearic acid and 2,2,4-trimethyl-1,2-dihydroquinoline functional groups were not observed in either the unvulcanized or vulcanized EPDM. Nevertheless, in addition to the ability of this method to detect sulfur-containing groups, the lack of a pre-extraction reduces the time and effort required for additive analysis in rubbers.

  1. FT-IR spectroscopy and multivariate analysis as an auxiliary tool for diagnosis of mental disorders: Bipolar and schizophrenia cases

    Science.gov (United States)

    Ogruc Ildiz, G.; Arslan, M.; Unsalan, O.; Araujo-Andrade, C.; Kurt, E.; Karatepe, H. T.; Yilmaz, A.; Yalcinkaya, O. B.; Herken, H.

    2016-01-01

    In this study, a methodology based on Fourier-transform infrared spectroscopy and principal component analysis and partial least square methods is proposed for the analysis of blood plasma samples in order to identify spectral changes correlated with some biomarkers associated with schizophrenia and bipolarity. Our main goal was to use the spectral information for the calibration of statistical models to discriminate and classify blood plasma samples belonging to bipolar and schizophrenic patients. IR spectra of 30 samples of blood plasma obtained from each, bipolar and schizophrenic patients and healthy control group were collected. The results obtained from principal component analysis (PCA) show a clear discrimination between the bipolar (BP), schizophrenic (SZ) and control group' (CG) blood samples that also give possibility to identify three main regions that show the major differences correlated with both mental disorders (biomarkers). Furthermore, a model for the classification of the blood samples was calibrated using partial least square discriminant analysis (PLS-DA), allowing the correct classification of BP, SZ and CG samples. The results obtained applying this methodology suggest that it can be used as a complimentary diagnostic tool for the detection and discrimination of these mental diseases.

  2. 3D FT-IR imaging spectroscopy of phase-separation in a poly(3-hydroxybutyrate)/poly(L-lactic acid) blend

    Science.gov (United States)

    Miriam Unger; Julia Sedlmair; Heinz W. Siesler; Carol Hirschmugl; Barbara Illman

    2014-01-01

    In the present study, 3D FT-IR spectroscopic imaging measurements were applied to study the phase separation of a poly(3-hydroxybutyrate) (PHB)/poly(L-lactic acid) (PLA) (50:50 wt.%) polymer blend film. While in 2D projection imaging the z-dependent information is overlapped, thereby complicating the analysis, FT-IR spectro-micro-tomography,...

  3. Determinação quantitativa da concentração de silicone em antiespumantes por espectroscopia FT-IR / ATR e calibração multivariada Quantitative determination of silicone in antifoaming products by FT-IR / ATR spectroscopy and multivariate calibration

    Directory of Open Access Journals (Sweden)

    Marcelo H. F. Garcia

    2004-12-01

    Full Text Available Neste trabalho apresentamos uma alternativa para a dosagem do teor de silicone (polidimetilsiloxano em antiespumantes por meio da técnica de espectroscopia no infravermelho com transformada de Fourier (FT-IR, com a utilização do acessório de reflectância total atenuada (ATR. Os espectros foram registrados na faixa espectral de 2500 a 780 cm-1, com resolução de 4 cm-1 e 128 varreduras. A calibração de um modelo linear por meio da utilização do método de mínimos quadrados parciais (PLS aplicado aos espectros foi capaz de determinar satisfatoriamente a concentração de silicone nas amostras. Este método é de extrema importância para indústrias produtoras de antiespumantes siliconados, uma vez que o desempenho de tais produtos geralmente é avaliado em função da viscosidade dos mesmos. Muitas vezes no processo de fabricação de tais produtos ocorre uma homogeneização incompleta do silicone no solvente, o que leva a resultados de viscosidade que não são representativos das amostras analisadas. A determinação da concentração do teor de silicone é uma importante ferramenta para o Controle Estatístico de Processo (CEP, pois evita o desperdício de matérias-primas empregadas na fabricação dos antiespumantes.This work presents an alternative method to determine the concentration of silicone (polydimethylsiloxane in antifoaming products using Fourier Transformed Infrared Spectroscopy (FT-IR with the attenuated total reflectance (ATR accessory. The spectra were recorded in the range from 2500 to 780 cm-1, with a resolution of 4 cm-1 and 128 scans. With calibration of a linear model using PLS regression method applied to spectral data we were able to determine the silicone concentration in the samples. This method may be useful for antifoaming producers since the performance of such products generally is evaluated as a function of their viscosity. Moreover, during manufacturing an incomplete homogenization of silicone in the

  4. Antioxidant activity and FT-IR analysis of Datura innoxia and Datura ...

    African Journals Online (AJOL)

    Materials and Methods: Determination of total phenolic content and total flavonoid content and antioxidant activity in terms of total antioxidant assay, ABTS assay, DPPH assay and in-vitro lipid peroxidation inhibiting activity were determined along with the FT-IR (Fourier transform infrared spectroscopy) analysis of the ...

  5. Characterization of Meldrum's acid derivative 5-(5-Ethyl-1,3,4-thiadiazol-2-ylamino)methylene-2,2-dimethyl-1,3-dioxane-4,6-dione by Raman and FT-IR spectroscopy and DFT calculations

    Science.gov (United States)

    de Toledo, T. A.; da Silva, L. E.; Teixeira, A. M. R.; Freire, P. T. C.; Pizani, P. S.

    2015-07-01

    In this study, the structural and vibrational properties of Meldrum's acid derivative 5-(5-Ethyl-1,3,4-thiadiazol-2-ylamino)methylene-2,2-dimethyl-1,3-dioxane-4,6-dione, C11H13N3O4S were studied combining experimental techniques such as Raman and FT-IR spectroscopy and density functional theory (DFT) calculations. The Raman and FT-IR spectra were recorded at room conditions in the regions from 80 to 3400 cm-1 and 400 to 4000 cm-1, respectively. Vibrational wavenumbers were predicted using DFT calculations with the hybrid functional B3LYP and basis set 6-31G(d,p). A comparison between experimental and theoretical data is provided for the Raman and FT-IR spectra. The descriptions of the normal modes were carried by means of potential energy distribution (PED).

  6. Application of FT-IR Absorption Spectroscopy to Characterize Waste and Bio-Fuels for Pyrolysis and Gasification

    Czech Academy of Sciences Publication Activity Database

    Kalisz, S.; Svoboda, Karel; Robak, Z.; Baxter, D.; Andersen, L. K.

    2008-01-01

    Roč. 8, - (2008), s. 51-52 ISSN 1733-4381 Institutional research plan: CEZ:AV0Z40720504 Keywords : ft-Iir spectroscopy * bio-fuels * gasification Subject RIV: CI - Industrial Chemistry, Chemical Engineering

  7. Fourier Transform Infrared Spectroscopy Part III. Applications.

    Science.gov (United States)

    Perkins, W. D.

    1987-01-01

    Discusses the use of the FT-IR spectrometer in analyses that were previously avoided. Examines some of the applications of this spectroscopy with aqueous solutions, circular internal reflection, samples with low transmission, diffuse reflectance, infrared emission, and the infrared microscope. (TW)

  8. Investigation on LPCVD SiON films by means of Rutherford backscattering, FT-IR and UV-VIS Spectroscopy

    International Nuclear Information System (INIS)

    Dudu, D.; Ivanov, E.; Bercu, B.N.; Bercu, M.; Modreanu, M.

    2003-01-01

    The SiON layers deposited by LPCVD (Low Vapour Chemical Deposition ) on Si (111) substrate has been investigated by complementary techniques as Rutherford backscattering and optical spectroscopy. We have determined the evolution of chemical content in respect with oxygen relative to nitrogen. The change in oxygen content versus time was produced by exposing the sample in wet oxygen at 1000 deg. C for different periods. The change in oxygen amount was determined by monitoring the Si-O-Si integral intensity of the absorption band at 1071cm -1 . Also the behavior of the refractive index versus time in an oxidative atmosphere gave a complementary information about the oxygen content. Alpha scattering spectra obtained by means of cyclotron facilities was used as another technique for oxygen to nitrogen ratio determination. Both visible spectra and RBS data were fitted by using the corresponding simulating approaches based on light propagation in non-homogeneous media and respectively on multiple scattering theory. The time evolution of O content indicated a diffused controlled process through the gas/solid interface. (authors)

  9. Curcumin-β-cyclodextrin inclusion complex: stability, solubility, characterisation by FT-IR, FT-Raman, X-ray diffraction and photoacoustic spectroscopy, and food application.

    Science.gov (United States)

    Mangolim, Camila Sampaio; Moriwaki, Cristiane; Nogueira, Ana Claudia; Sato, Francielle; Baesso, Mauro Luciano; Neto, Antônio Medina; Matioli, Graciette

    2014-06-15

    Curcumin was complexed with β-CD using co-precipitation, freeze-drying and solvent evaporation methods. Co-precipitation enabled complex formation, as indicated by the FT-IR and FT-Raman techniques via the shifts in the peaks that were assigned to the aromatic rings of curcumin. In addition, photoacoustic spectroscopy and X-ray diffraction, with the disappearance of the band related to aromatic rings, by Gaussian fitting, and modifications in the spectral lines, respectively, also suggested complex formation. The possible complexation had an efficiency of 74% and increased the solubility of the pure colourant 31-fold. Curcumin-β-CD complex exhibited a sunlight stability 18% higher than the pure colourant. This material was stable to pH variations and storage at -15 and 4°C. With an isothermal heating at 100 and 150°C for 2h, the material exhibited a colour retention of approximately 99%. The application of curcumin-β-CD complex in vanilla ice creams intensified the colour of the products and produced a great sensorial acceptance. Copyright © 2013 Elsevier Ltd. All rights reserved.

  10. Acid-base properties, FT-IR, FT-Raman spectroscopy and computational study of 1-(pyrid-4-yl)piperazine.

    Science.gov (United States)

    Mary, Y Sheena; Panicker, C Yohannan; Varghese, Hema Tresa; Van Alsenoy, Christian; Procházková, Markéta; Sevčík, Richard; Pazdera, Pavel

    2014-01-01

    We report the vibrational spectral analysis was carried out using FT-IR and FT-Raman spectroscopy for 1-(pyrid-4-yl)piperazine (PyPi). Single crystals of PyPi suitable for X-ray structural analysis were obtained. The acid-base properties are also reported. PyPi supported on a weak acid cation-exchanger in the single protonated form and this system can be used efficiently as the solid supported analogue of 4-N,N-dimethyl-aminopyridine. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule and with the molecular electrostatic potential map was applied for the reactivity assessment of PyPi molecule toward proton, electrophiles and nucleopholes as well. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated first hyperpolarizability of PyPi is 17.46 times that of urea. Copyright © 2013 Elsevier B.V. All rights reserved.

  11. Pressure effects on the structure, kinetic, and thermodynamic properties of heat-induced aggregation of protein studied by FT-IR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Taniguchi, Y [Applied Chemistry Department, Ritsumeikan University, Kusatsu, Shiga 525-8577 (Japan); Okuno, A [Research Department 3, Central Research, Bridgestone Co. Kodaira, Tokyo 187-8531 (Japan); Kato, M, E-mail: taniguti@sk.ritsumei.ac.j [Pharmaceutical Sciences Department, Ritsumeikan University, Kusatsu, Shiga 525-8577 (Japan)

    2010-03-01

    Pressure can retrain the heat-induced aggregation and dissociate the heat-induced aggregates. We observed the aggregation-preventing pressure effect and the aggregates-dissociating pressure effect to characterize the heat-induced aggregation of equine serum albumin (ESA) by FT-IR spectroscopy. The results suggest the {alpha}-helical structure collapses at the beginning of heat-induced aggregation through the swollen structure, and then the rearrangement of structure to the intermolecular {beta}-sheet takes place through partially unfolded structure. We determined the activation volume for the heat-induced aggregation ({Delta}V'' = +93 ml/mol) and the partial molar volume difference between native state and heat-induced aggregates ({Delta}V=+32 ml/mol). This positive partial molar volume difference suggests that the heat-induced aggregates have larger internal voids than the native structure. Moreover, the positive volume change implies that the formation of the intermolecular {beta}-sheet is unfavorable under high pressure.

  12. FT-IR, FT-Raman, UV-visible, and NMR spectroscopy and vibrational properties of the labdane-type diterpene 13-epi-sclareol.

    Science.gov (United States)

    Chain, Fernando E; Leyton, Patricio; Paipa, Carolina; Fortuna, Mario; Brandán, Silvia A

    2015-03-05

    In this work, FT-IR, FT-Raman, UV-Visible and NMR spectroscopies and density functional theory (DFT) calculations were employed to study the structural and vibrational properties of the labdane-type diterpene 13-epi-sclareol using the hybrid B3LYP method together with the 6-31G(∗) basis set. Three stable structures with minimum energy found on the potential energy curves (PES) were optimized, and the corresponding molecular electrostatic potentials, atomic charges, bond orders, stabilization energies and topological properties were computed at the same approximation level. The complete assignment of the bands observed in the vibrational spectrum of 13-epi-sclareol was performed taking into account the internal symmetry coordinates for the three structures using the scaled quantum mechanical force field (SQMFF) methodology at the same level of theory. In addition, the force constants were calculated and compared with those reported in the literature for similar compounds. The predicted vibrational spectrum and the calculated (1)H NMR and (13)C NMR chemical shifts are in good agreement with the corresponding experimental results. The theoretical UV-Vis spectra for the most stable structure of 13-epi-sclareol demonstrate a better correlation with the corresponding experimental spectrum. The study of the three conformers by means of the theory of atoms in molecules (AIM) revealed different H bond interactions and a strong dependence of the interactions on the distance between the involved atoms. Furthermore, the natural bond orbital (NBO) calculations showed the characteristics of the electronic delocalization for the two six-membered rings with chair conformations. Copyright © 2014 Elsevier B.V. All rights reserved.

  13. Hydrogenated fullerenes in space: FT-IR spectra analysis

    International Nuclear Information System (INIS)

    El-Barbary, A. A.

    2016-01-01

    Fullerenes and hydrogenated fullerenes are found in circumstellar and interstellar environments. But the determination structures for the detected bands in the interstellar and circumstellar space are not completely understood so far. For that purpose, the aim of this article is to provide all possible infrared spectra for C 20 and C 60 fullerenes and their hydrogenated fullerenes. Density Functional theory (DFT) is applied using B3LYP exchange-functional with basis set 6–31G(d, p). The Fourier transform infrared spectroscopy (FT-IR) is found to be capable of distinguishing between fullerenes, mono hydrogenated fullerenes and fully hydrogenated fullerenes. In addition, deposition of one hydrogen atom outside the fully hydrogenated fullerenes is found to be distinguished by forming H 2 molecule at peak around 4440 cm −1 . However, deposition of one hydrogen atom inside the fully hydrogenated fullerenes cannot be distinguished. The obtained spectral structures are analyzed and are compared with available experimental results.

  14. Complementary online aerosol mass spectrometry and offline FT-IR spectroscopy measurements: Prospects and challenges for the analysis of anthropogenic aerosol particle emissions

    Science.gov (United States)

    Faber, Peter; Drewnick, Frank; Bierl, Reinhard; Borrmann, Stephan

    2017-10-01

    The aerosol mass spectrometer (AMS) is well established in investigating highly time-resolved dynamics of submicron aerosol chemical composition including organic aerosol (OA). However, interpretation of mass spectra on molecular level is limited due to strong fragmentation of organic substances and potential reactions inside the AMS ion chamber. Results from complementary filter-based FT-IR absorption measurements were used to explain features in high-resolution AMS mass spectra of different types of OA (e.g. cooking OA, cigarette smoking OA, wood burning OA). Using this approach some AMS fragment ions were validated in this study as appropriate and rather specific markers for a certain class of organic compounds for all particle types under investigation. These markers can therefore be used to get deeper insights in the chemical composition of OA based on AMS mass spectra in upcoming studies. However, the specificity of other fragment ions such as C2H4O2+ (m/z 60.02114) remains ambiguous. In such cases, complementary FT-IR measurements allow the interpretation of highly time-resolved AMS mass spectra at the level of molecular functional groups. Furthermore, this study discusses the challenges in reducing inorganic interferences (e.g. from water and ammonium salts) in FT-IR spectra of atmospheric aerosols to decrease spectral uncertainties for better comparisons and, thus, to get more robust results.

  15. Fourier Transform Infrared Spectroscopy as a Tool in Analysis of Proteus mirabilis Endotoxins.

    Science.gov (United States)

    Żarnowiec, Paulina; Czerwonka, Grzegorz; Kaca, Wiesław

    2017-01-01

    Fourier transform infrared spectroscopy (FT-IR) was used to scan whole bacterial cells as well as lipopolysaccharides (LPSs, endotoxins) isolated from them. Proteus mirabilis cells, with chemically defined LPSs, served as a model for the ATR FT-IR method. The paper focuses on three steps of infrared spectroscopy: (1) sample preparation, (2) IR scanning, and (3) multivariate analysis of IR data (principal component analysis, PCA).

  16. Activation and thermodynamic parameter study of the heteronuclear C=O···H-N hydrogen bonding of diphenylurethane isomeric structures by FT-IR spectroscopy using the regularized inversion of an eigenvalue problem.

    Science.gov (United States)

    Spegazzini, Nicolas; Siesler, Heinz W; Ozaki, Yukihiro

    2012-08-02

    The doublet of the ν(C=O) carbonyl band in isomeric urethane systems has been extensively discussed in qualitative terms on the basis of FT-IR spectroscopy of the macromolecular structures. Recently, a reaction extent model was proposed as an inverse kinetic problem for the synthesis of diphenylurethane for which hydrogen-bonded and non-hydrogen-bonded C=O functionalities were identified. In this article, the heteronuclear C=O···H-N hydrogen bonding in the isomeric structure of diphenylurethane synthesized from phenylisocyanate and phenol was investigated via FT-IR spectroscopy, using a methodology of regularization for the inverse reaction extent model through an eigenvalue problem. The kinetic and thermodynamic parameters of this system were derived directly from the spectroscopic data. The activation and thermodynamic parameters of the isomeric structures of diphenylurethane linked through a hydrogen bonding equilibrium were studied. The study determined the enthalpy (ΔH = 15.25 kJ/mol), entropy (TΔS = 14.61 kJ/mol), and free energy (ΔG = 0.6 kJ/mol) of heteronuclear C=O···H-N hydrogen bonding by FT-IR spectroscopy through direct calculation from the differences in the kinetic parameters (δΔ(‡)H, -TδΔ(‡)S, and δΔ(‡)G) at equilibrium in the chemical reaction system. The parameters obtained in this study may contribute toward a better understanding of the properties of, and interactions in, supramolecular systems, such as the switching behavior of hydrogen bonding.

  17. [Application of FT-IR pattern recognition method for the quality control of pharmaceutical ingredients].

    Science.gov (United States)

    Horgos, József; Kóger, Péter; Zelkó, Romána

    2009-01-01

    Nowadays infrared spectroscopy and chemometrics have proven their effectiveness for both qualitative and quantitative analyses in different fields like agriculture, food, chemical and oil industry. Furier Transformation Infrared Spectroscopy (FT-IR) combined with Attenuated Total Reflectance (ATR) plate is a fast identification instrument. It is suitable for analysis of solid and liquid phase, too. Associated with chemometrics, it would be a powerful tool for the pharmaceutical wholesalers to detect the insufficient quality of pharmaceutical ingredients. In the present study beside the review of the infra red technology, pharmaceutical ingredients were examined with the help of our spectra library.

  18. Fourier transform infrared spectroscopy of dental unit water line biofilm bacteria

    OpenAIRE

    Liaqat, Iram

    2009-01-01

    Fourier transform-infrared (FT-IR) spectroscopy has become an important tool for rapid analysis of complex biological samples. The infrared absorbance spectrum could be regarded as a “fingerprint” which is a feature of biochemical substances. The FT-IR spectra of fresh and stored dried samples of six bacterial isolates (Klebsiella sp., Bacillus cereus, Bacillus subtilis, Pseudomonas aeruginosa, Achromobacter xylosoxidans and Achromobacter sp.) were observed by variation in sample preparation....

  19. Fourier Transform Infrared (FT-IR) and Laser Ablation Inductively Coupled Plasma-Mass Spectrometry (LA-ICP-MS) Imaging of Cerebral Ischemia: Combined Analysis of Rat Brain Thin Cuts Toward Improved Tissue Classification.

    Science.gov (United States)

    Balbekova, Anna; Lohninger, Hans; van Tilborg, Geralda A F; Dijkhuizen, Rick M; Bonta, Maximilian; Limbeck, Andreas; Lendl, Bernhard; Al-Saad, Khalid A; Ali, Mohamed; Celikic, Minja; Ofner, Johannes

    2018-02-01

    Microspectroscopic techniques are widely used to complement histological studies. Due to recent developments in the field of chemical imaging, combined chemical analysis has become attractive. This technique facilitates a deepened analysis compared to single techniques or side-by-side analysis. In this study, rat brains harvested one week after induction of photothrombotic stroke were investigated. Adjacent thin cuts from rats' brains were imaged using Fourier transform infrared (FT-IR) microspectroscopy and laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS). The LA-ICP-MS data were normalized using an internal standard (a thin gold layer). The acquired hyperspectral data cubes were fused and subjected to multivariate analysis. Brain regions affected by stroke as well as unaffected gray and white matter were identified and classified using a model based on either partial least squares discriminant analysis (PLS-DA) or random decision forest (RDF) algorithms. The RDF algorithm demonstrated the best results for classification. Improved classification was observed in the case of fused data in comparison to individual data sets (either FT-IR or LA-ICP-MS). Variable importance analysis demonstrated that both molecular and elemental content contribute to the improved RDF classification. Univariate spectral analysis identified biochemical properties of the assigned tissue types. Classification of multisensor hyperspectral data sets using an RDF algorithm allows access to a novel and in-depth understanding of biochemical processes and solid chemical allocation of different brain regions.

  20. Analysis of bacteria on steel surfaces using reflectance micro-Fourier transform infrared spectroscopy.

    Science.gov (United States)

    Ojeda, Jesús J; Romero-González, María E; Banwart, Steven A

    2009-08-01

    Reflectance micro-Fourier transform infrared (FT-IR) analysis has been applied to characterize biofilm formation of Aquabacterium commune, a common microorganism present on drinking water distribution systems, onto the increasingly popular pipe material stainless steel EN1.4307. The applicability of the reflectance micro-FT-IR technique for analyzing the bacterial functional groups is discussed, and the results are compared to spectra obtained using more conventional FT-IR techniques: transmission micro-FT-IR, attenuated transmitted reflectance (ATR), and KBr pellets. The differences between the infrared spectra of wet and dried bacteria, as well as free versus attached bacteria, are also discussed. The spectra obtained using reflectance micro-FT-IR spectroscopy were comparable to those obtained using other FT-IR techniques. The absence of sample preparation, the potential to analyze intact samples, and the ability to characterize opaque and thick samples without the need to transfer the bacterial samples to an infrared transparent medium or produce a pure culture were the main advantages of reflectance micro-FT-IR spectroscopy.

  1. Determination of alkaloids in capsules, milk and ethanolic extracts of poppy (Papaver somniferum L.) by ATR-FT-IR and FT-Raman spectroscopy.

    Science.gov (United States)

    Schulz, Hartwig; Baranska, Malgorzata; Quilitzsch, Rolf; Schütze, Wolfgang

    2004-10-01

    Fourier transform (FT) infrared spectroscopy using a diamond composite ATR crystal and NIR-FT-Raman spectroscopy techniques were applied for the simultaneous identification and quantification of the most important alkaloids in poppy capsules. Most of the characteristic Raman signals of the alkaloids can be identified in poppy milk isolated from unripe capsules. But also poppy extracts present specific bands relating clearly to the alkaloid fraction. Raman spectra obtained by excitation with a Nd:YAG laser at 1064 nm show no disturbing fluorescence effects; therefore the plant tissue can be recorded without any special preparation. The used diamond ATR technique allows to measure very small sample amounts (5-10 microL or 2-5 mg) without the necessity to perform time-consuming pre-treatments. When applying cluster analysis a reliable discrimination of "low-alkaloid" and "high-alkaloid" poppy single-plants can be easily achieved. The examples presented in this study provide clear evidence of the benefits of Raman and ATR-IR spectroscopy in efficient quality control, forensic analysis and high-throughput evaluation of poppy breeding material.

  2. Hydrogenated fullerenes in space: FT-IR spectra analysis

    Energy Technology Data Exchange (ETDEWEB)

    El-Barbary, A. A. [Physics Department, Faculty of Education, Ain-Shams University, Cairo, Egypt Physics Department, Faculty of Science, Jazan University, Jazan (Saudi Arabia)

    2016-06-10

    Fullerenes and hydrogenated fullerenes are found in circumstellar and interstellar environments. But the determination structures for the detected bands in the interstellar and circumstellar space are not completely understood so far. For that purpose, the aim of this article is to provide all possible infrared spectra for C{sub 20} and C{sub 60} fullerenes and their hydrogenated fullerenes. Density Functional theory (DFT) is applied using B3LYP exchange-functional with basis set 6–31G(d, p). The Fourier transform infrared spectroscopy (FT-IR) is found to be capable of distinguishing between fullerenes, mono hydrogenated fullerenes and fully hydrogenated fullerenes. In addition, deposition of one hydrogen atom outside the fully hydrogenated fullerenes is found to be distinguished by forming H{sub 2} molecule at peak around 4440 cm{sup −1}. However, deposition of one hydrogen atom inside the fully hydrogenated fullerenes cannot be distinguished. The obtained spectral structures are analyzed and are compared with available experimental results.

  3. Sugar and acid content of Citrus prediction modeling using FT-IR fingerprinting in combination with multivariate statistical analysis.

    Science.gov (United States)

    Song, Seung Yeob; Lee, Young Koung; Kim, In-Jung

    2016-01-01

    A high-throughput screening system for Citrus lines were established with higher sugar and acid contents using Fourier transform infrared (FT-IR) spectroscopy in combination with multivariate analysis. FT-IR spectra confirmed typical spectral differences between the frequency regions of 950-1100 cm(-1), 1300-1500 cm(-1), and 1500-1700 cm(-1). Principal component analysis (PCA) and subsequent partial least square-discriminant analysis (PLS-DA) were able to discriminate five Citrus lines into three separate clusters corresponding to their taxonomic relationships. The quantitative predictive modeling of sugar and acid contents from Citrus fruits was established using partial least square regression algorithms from FT-IR spectra. The regression coefficients (R(2)) between predicted values and estimated sugar and acid content values were 0.99. These results demonstrate that by using FT-IR spectra and applying quantitative prediction modeling to Citrus sugar and acid contents, excellent Citrus lines can be early detected with greater accuracy. Copyright © 2015 Elsevier Ltd. All rights reserved.

  4. Typing some of lactic acid bacteria in Syria using PCR and FT-IR techniques

    International Nuclear Information System (INIS)

    Al-Mariri, A.; Sharabi, N. D.

    2008-11-01

    Lactic Acid Bacteria (LAB) are considered to be the most useful microorganisms. They are beneficial in flavoring foods, inhibiting pathogenic as well as spoilage bacteria in food products. The isolates of LAB were obtained from traditional Syrian dairy products (white cheese and curdled yogurt) obtained from different regions in Syria. The isolates were subjected to phenotypic characterization analyses. The PCR technique of bacterial DNA was evaluated as an advanced tool for the identification of LAB. It was found that strains: E. faecium, E. faecalis and S. thermophilus dominate in white cheese and in yogurt. Our results demonstrated that we could identify LAB using Fourier transform infrared spectroscopy (FT-IR) patterns. (Authors)

  5. Typing some of lactic acid bacteria in Syria using PCR and FT-IR techniques

    Energy Technology Data Exchange (ETDEWEB)

    Al-Mariri, A; Sharabi, N D [Atomic Energy Commission, Damascus (Syrian Arab Republic), Dept. of Molecular Biology and Biotechnology

    2008-11-15

    Lactic Acid Bacteria (LAB) are considered to be the most useful microorganisms. They are beneficial in flavoring foods, inhibiting pathogenic as well as spoilage bacteria in food products. The isolates of LAB were obtained from traditional Syrian dairy products (white cheese and curdled yogurt) obtained from different regions in Syria. The isolates were subjected to phenotypic characterization analyses. The PCR technique of bacterial DNA was evaluated as an advanced tool for the identification of LAB. It was found that strains: E. faecium, E. faecalis and S. thermophilus dominate in white cheese and in yogurt. Our results demonstrated that we could identify LAB using Fourier transform infrared spectroscopy (FT-IR) patterns. (Authors)

  6. Typing some of lactic acid bacteria in Syria using PCR and FT-IR techniques

    International Nuclear Information System (INIS)

    Al-Mariri, A.; Sharabi, N. D.

    2010-01-01

    Lactic Acid Bacteria (LAB) are considered to be the most useful microorganisms. They are beneficial in flavoring foods, inhibiting pathogenic as well as spoilage bacteria in food products. The isolates of LAB were obtained from traditional Syrian dairy products (white cheese and curdled yogurt) obtained from different regions in Syria. The isolates were subjected to phenotypic characterization analyses. The PCR technique of bacterial DNA was evaluated as an advanced tool for the identification of LAB. It was found that strains: E. faecium, E. faecalis and S. thermophilus dominate in white cheese and in yogurt. Our results demonstrated that we could identify LAB using Fourier transform infrared spectroscopy (FT-IR) patterns. (author)

  7. Study on Senna alata and its different extracts by Fourier transform infrared spectroscopy and two-dimensional correlation infrared spectroscopy

    Science.gov (United States)

    Adiana, M. A.; Mazura, M. P.

    2011-04-01

    Senna alata L. commonly known as candle bush belongs to the family of Fabaceae and the plant has been reported to possess anti-inflammatory, analgesic, laxative and antiplatelet-aggregating activity. In order to develop a rapid and effective analysis method for studying integrally the main constituents in the medicinal materials and their extracts, discriminating the extracts from different extraction process, comparing the categories of chemical constituents in the different extracts and monitoring the qualities of medicinal materials, we applied Fourier transform infrared spectroscopy (FT-IR) associated with second derivative infrared spectroscopy and two-dimensional infrared correlation spectroscopy (2D-IR) to study the main constituents of S. alata and its different extracts (extracted by hexane, dichloromethane, ethyl acetate and methanol in turn). The findings indicated that FT-IR and 2D-IR can provide many holistic variation rules of chemical constituents. Use of the macroscopical fingerprint characters of FT-IR and 2D-IR spectrum can identify the main chemical constituents in medicinal materials and their extracts, but also compare the components differences among similar samples. In a conclusion, FT-IR spectroscopy combined with 2D correlation analysis provides a powerful method for the quality control of traditional medicines.

  8. CO 2 Capture Capacity and Swelling Measurements of Liquid-like Nanoparticle Organic Hybrid Materials via Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy

    KAUST Repository

    Park, Youngjune; Shin, Dolly; Jang, Young Nam; Park, Ah-Hyung Alissa

    2012-01-01

    attenuated total reflectance (ATR) Fourier transform infrared (FT-IR) spectroscopy. Simultaneous measurements of CO 2 capture capacity and swelling behaviors of polyetheramine (Jeffamine M-2070) and its corresponding NOHMs (NOHM-I-PE2070) were reported

  9. Infrared characterization of environmental samples by pulsed photothermal spectroscopy

    International Nuclear Information System (INIS)

    Seidel, W.; Foerstendorf, H.; Heise, K.H.; Nicolai, R.; Schamlott, A.; Ortega, J.M.; Glotin, F.; Prazeres, R.

    2004-01-01

    Low concentration of toxic radioactive metals in environmental samples often limits the interpretation of results of infrared studies investigating the interaction processes between the metal ions and environmental compartments. For the first time, we could show that photothermal infrared spectroscopy performed with a pulsed free electron laser can provide reliable infrared spectra throughout a distinct spectral range of interest. In this model investigation, we provide vibrational absorption spectra of a rare earth metal salt dissolved in a KBr matrix and a natural calcite sample obtained by photothermal beam deflection (PTBD) technique and FT-IR (Fourier-transform infrared) spectroscopy, respectively. General agreement was found between all spectra of the different recording techniques. Spectral deviations were observed with samples containing low concentration of the rare earth metal salt indicating a lower detection limit of the photothermal method as compared to conventional FT-IR spectroscopy. (authors)

  10. Study of micro-phase separation of two polystyrene-based copolymer mixture using the combination of PALS and FT-IR

    International Nuclear Information System (INIS)

    Jiang, Z.Y.; Jiang, X.Q.; Yang, Y.X.; Huang, Y.J.; Huang, H.B.; Hsia, Y.F.

    2005-01-01

    Positron annihilation lifetime (PAL) spectroscopy, Fourier transform infrared (FT-IR) and differential scanning calorimetry (DSC) have been applied to study the micro-phase separation in the blends of poly(styrene-co-methylmethacrylate) (SMMA) copolymer and poly(styrene-co-maleic anhydride) (SMA) copolymer. The DSC results indicate that the SMA/SMMA blends are miscible and weak intermolecular interactions exist between SMA and SMMA. The strength of intermolecular interactions to some degree exhibits somewhat non-monotonic variation with increasing of SMA component in the blends. The results of PAL measurement present the blend containing 20 wt% SMA is phase-separated in molecular level, which is interpreted by the results of FT-IR analysis. It was concluded that it is helpful to study the miscibility of polymer blends in molecular level by means of PAL method, accompanied with the requisite measurement of DSC and FT-IR

  11. Characterization and identification of microorganisms by FT-IR microspectrometry

    Science.gov (United States)

    Ngo-Thi, N. A.; Kirschner, C.; Naumann, D.

    2003-12-01

    We report on a novel FT-IR approach for microbial characterization/identification based on a light microscope coupled to an infrared spectrometer which offers the possibility to acquire IR-spectra of microcolonies containing only few hundred cells. Microcolony samples suitable for FT-IR microspectroscopic measurements were obtained by a replica technique with a stamping device that transfers spatially accurate cells of microcolonies growing on solid culture plates to a special, IR-transparent or reflecting stamping plate. High quality spectra could be recorded either by applying the transmission/absorbance or the reflectance/absorbance mode of the infrared microscope. Signal to noise ratios higher than 1000 were obtained for microcolonies as small as 40 μm in diameter. Reproducibility levels were established that allowed species and strain identification. The differentiation and classification capacity of the FT-IR microscopic technique was tested for different selected microorganisms. Cluster and factor analysis methods were used to evaluate the complex spectral data. Excellent discrimination between bacteria and yeasts, and at the same time Gram-negative and Gram-positive bacterial strains was obtained. Twenty-two selected strains of different species within the genus Staphylococcus were repetitively measured and could be grouped into correct species cluster. Moreover, the results indicated that the method allows also identifications at the subspecies level. Additionally, the new approach allowed spectral mapping analysis of single colonies which provided spatially resolved characterization of growth heterogeneity within complex microbial populations such as colonies.

  12. FT-IR Microspectroscopy of Rat Ear Cartilage.

    Directory of Open Access Journals (Sweden)

    Benedicto de Campos Vidal

    Full Text Available Rat ear cartilage was studied using Fourier transform-infrared (FT-IR microspectroscopy to expand the current knowledge which has been established for relatively more complex cartilage types. Comparison of the FT-IR spectra of the ear cartilage extracellular matrix (ECM with published data on articular cartilage, collagen II and 4-chondroitin-sulfate standards, as well as of collagen type I-containing dermal collagen bundles (CBs with collagen type II, was performed. Ear cartilage ECM glycosaminoglycans (GAGs were revealed histochemically and as a reduction in ECM FT-IR spectral band heights (1140-820 cm-1 after testicular hyaluronidase digestion. Although ear cartilage is less complex than articular cartilage, it contains ECM components with a macromolecular orientation as revealed using polarization microscopy. Collagen type II and GAGs, which play a structural role in the stereo-arrangement of the ear cartilage, contribute to its FT-IR spectrum. Similar to articular cartilage, ear cartilage showed that proteoglycans add a contribution to the collagen amide I spectral region, a finding that does not recommend this region for collagen type II quantification purposes. In contrast to articular cartilage, the symmetric stretching vibration of -SO3- groups at 1064 cm-1 appeared under-represented in the FT-IR spectral profile of ear cartilage. Because the band corresponding to the asymmetric stretching vibration of -SO3- groups (1236-1225 cm-1 overlapped with that of amide III bands, it is not recommended for evaluation of the -SO3- contribution to the FT-IR spectrum of the ear cartilage ECM. Instead, a peak (or shoulder at 1027-1016 cm-1 could be better considered for this intent. Amide I/amide II ratios as calculated here and data from the literature suggest that protein complexes of the ear cartilage ECM are arranged with a lower helical conformation compared to pure collagen II. The present results could motivate further studies on this tissue

  13. Advanced multivariate data evaluation for Fourier transform infrared spectroscopy

    International Nuclear Information System (INIS)

    Diewok, J.

    2002-12-01

    The objective of the presented dissertation was the evaluation, application and further development of advanced multivariate data evaluation methods for qualitative and quantitative Fourier transform infrared (FT-IR) measurements, especially of aqueous samples. The focus was set on 'evolving systems'; i.e. chemical systems that change gradually with a master variable, such as pH, reaction time, elution time, etc. and that are increasingly encountered in analytical chemistry. FT-IR measurements on such systems yield 2-way and 3-way data sets, i.e. data matrices and cubes. The chemometric methods used were soft-modeling techniques, like multivariate curve resolution - alternating least squares (MCR-ALS) or principal component analysis (PCA), hard modeling of equilibrium systems and two-dimensional correlation spectroscopy (2D-CoS). The research results are presented in six publications and comprise: A new combination of FT-IR flow titrations and second-order calibration by MCR-ALS for the quantitative analysis of mixture samples of organic acids and sugars. A novel combination of MCR-ALS with a hard-modeled equilibrium constraint for second-order quantitation in pH-modulated samples where analytes and interferences show very similar acid-base behavior. A detailed study in which MCR-ALS and 2D-CoS are directly compared for the first time. From the analysis of simulated and experimental acid-base equilibrium systems, the performance and interpretability of the two methods is evaluated. Investigation of the binding process of vancomycin, an important antibiotic, to a cell wall analogue tripeptide by time-resolved FT-IR spectroscopy and detailed chemometric evaluation. Determination of red wine constituents by liquid chromatography with FT-IR detection and MCR-ALS for resolution of overlapped peaks. Classification of red wine cultivars from FT-IR spectroscopy of phenolic wine extracts with hierarchical clustering and soft independent modeling of class analogy (SIMCA

  14. FT-IR spectroscopic studies of protein secondary structures for breast cancer diagnosis

    International Nuclear Information System (INIS)

    Karamancheva, I; Simonova, D.; Milev, A.

    2013-01-01

    Full text: Roughly 14 million new cancer cases and 8 million cancer deaths have occurred worldwide in 2012. At least 30 % of all cancer cases and 40 % of the cancer deaths should be avoided by improving the early detection. Fourier transform infrared (FT-IR) spectroscopy has shown many advantages as a tool for the detection of cancer over the traditional methods such as histopathological analysis, X-ray transmission, ultrasonic and computer tomography techniques. With the aim to establish the FT-IR spectroscopy as an alternative method for the diagnosis of human cancers, we have made several studies to examine in details the spectroscopic properties of normal and carcinomatous tissues. Human breast tissues were obtained immediately after surgical breast resection with the informed patient's consent. In our studies we made extensive use of Fourier self-deconvolution, second-order derivatization, difference spectra, curve-fitting procedures and quantitative determinations according to Beer's law. Cancer is a multi-step process. Characteristic differences in both the frequencies and the intensity ratios of several bands have been revealed. Considerable differences have been found in the spectral patterns. The most important and informative region in the mid-IR for determination of protein secondary structure is the amide I and amide II region. The bands between 1730 and 1600 cm -1 are highly sensitive to conformational changes. Considerable changes were observed in the A1735/A1652 absorbance ratio, which provides a measure for the content of a- helix and P-sheet domains. Our investigations have shown that the major biomarker peaks are in the amide I and amide II regions. In the so called 'fingerprint region' many molecular constituents such as lipids, phospholipids, proteins, DNA and RNA, carbohydrates and metabolites may overlap and the quantitative interpretation is impossible. The spectrum may therefore reflect only the average biochemical composition.; key words

  15. Completely automated open-path FT-IR spectrometry.

    Science.gov (United States)

    Griffiths, Peter R; Shao, Limin; Leytem, April B

    2009-01-01

    Atmospheric analysis by open-path Fourier-transform infrared (OP/FT-IR) spectrometry has been possible for over two decades but has not been widely used because of the limitations of the software of commercial instruments. In this paper, we describe the current state-of-the-art of the hardware and software that constitutes a contemporary OP/FT-IR spectrometer. We then describe advances that have been made in our laboratory that have enabled many of the limitations of this type of instrument to be overcome. These include not having to acquire a single-beam background spectrum that compensates for absorption features in the spectra of atmospheric water vapor and carbon dioxide. Instead, an easily measured "short path-length" background spectrum is used for calculation of each absorbance spectrum that is measured over a long path-length. To accomplish this goal, the algorithm used to calculate the concentrations of trace atmospheric molecules was changed from classical least-squares regression (CLS) to partial least-squares regression (PLS). For calibration, OP/FT-IR spectra are measured in pristine air over a wide variety of path-lengths, temperatures, and humidities, ratioed against a short-path background, and converted to absorbance; the reference spectrum of each analyte is then multiplied by randomly selected coefficients and added to these background spectra. Automatic baseline correction for small molecules with resolved rotational fine structure, such as ammonia and methane, is effected using wavelet transforms. A novel method of correcting for the effect of the nonlinear response of mercury cadmium telluride detectors is also incorporated. Finally, target factor analysis may be used to detect the onset of a given pollutant when its concentration exceeds a certain threshold. In this way, the concentration of atmospheric species has been obtained from OP/FT-IR spectra measured at intervals of 1 min over a period of many hours with no operator intervention.

  16. Some critical aspects of FT-IR, TGA, powder XRD, EDAX and SEM studies of calcium oxalate urinary calculi.

    Science.gov (United States)

    Joshi, Vimal S; Vasant, Sonal R; Bhatt, J G; Joshi, Mihir J

    2014-06-01

    Urinary calculi constitute one of the oldest afflictions of humans as well as animals, which are occurring globally. The calculi vary in shape, size and composition, which influence their clinical course. They are usually of the mixed-type with varying percentages of the ingredients. In medical management of urinary calculi, either the nature of calculi is to be known or the exact composition of calculi is required. In the present study, two selected calculi were recovered after surgery from two different patients for detailed examination and investigated by using Fourier-Transform infrared spectroscopy (FT-IR), thermo-gravimetric analysis (TGA), powder X-ray diffraction (XRD), scanning electron microscopy and energy dispersive analysis of X-rays (EDAX) techniques. The study demonstrated that the nature of urinary calculi and presence of major phase in mixed calculi could be identified by FT-IR, TGA and powder XRD, however, the exact content of various elements could be found by EDAX only.

  17. Characterization of writing materials of books of great historical-artistic value by FT-IR and micro-raman spectroscopy

    Directory of Open Access Journals (Sweden)

    Vito Librando

    2014-12-01

    Full Text Available This work describes the application of Fourier-Transform Infrared and Raman spectroscopic techniques for the characterization of cellulose paper samples and inks used on ancient writing materials. These samples from books of high historical and artistic interest were provided by the Public Library of Syracuse.The ancient paper showed a characteristic pattern of carbonyl groups, whose vibration modes were observed in FTIR spectra. The spectra of ancient paper samples were compared to each other and to modern paper in order to highlight differences in conservation state between new and old papers. The paper aging process is related to the presence of acid substances and oxidative agents that result in cellulose hydrolysis leading to the shortening of its chain along with changes in the amount of the crystalline form. This hydrolysis causes changes in hydrogen bonds and consequently change the CCH, COH, OCH and HCH bending vibrations mode. In this work, the FTIR and Raman spectra of inks used on ancient paper and parchment samples were also discussed.

  18. A validated Fourier transform infrared spectroscopy method for quantification of total lactones in Inula racemosa and Andrographis paniculata.

    Science.gov (United States)

    Shivali, Garg; Praful, Lahorkar; Vijay, Gadgil

    2012-01-01

    Fourier transform infrared (FT-IR) spectroscopy is a technique widely used for detection and quantification of various chemical moieties. This paper describes the use of the FT-IR spectroscopy technique for the quantification of total lactones present in Inula racemosa and Andrographis paniculata. To validate the FT-IR spectroscopy method for quantification of total lactones in I. racemosa and A. paniculata. Dried and powdered I. racemosa roots and A. paniculata plant were extracted with ethanol and dried to remove ethanol completely. The ethanol extract was analysed in a KBr pellet by FT-IR spectroscopy. The FT-IR spectroscopy method was validated and compared with a known spectrophotometric method for quantification of lactones in A. paniculata. By FT-IR spectroscopy, the amount of total lactones was found to be 2.12 ± 0.47% (n = 3) in I. racemosa and 8.65 ± 0.51% (n = 3) in A. paniculata. The method showed comparable results with a known spectrophotometric method used for quantification of such lactones: 8.42 ± 0.36% (n = 3) in A. paniculata. Limits of detection and quantification for isoallantolactone were 1 µg and 10 µg respectively; for andrographolide they were 1.5 µg and 15 µg respectively. Recoveries were over 98%, with good intra- and interday repeatability: RSD ≤ 2%. The FT-IR spectroscopy method proved linear, accurate, precise and specific, with low limits of detection and quantification, for estimation of total lactones, and is less tedious than the UV spectrophotometric method for the compounds tested. This validated FT-IR spectroscopy method is readily applicable for the quality control of I. racemosa and A. paniculata. Copyright © 2011 John Wiley & Sons, Ltd.

  19. A novel FT-IR spectroscopic method based on lipid characteristics for qualitative and quantitative analysis of animal-derived feedstuff adulterated with ruminant ingredients.

    Science.gov (United States)

    Gao, Fei; Zhou, Simiao; Han, Lujia; Yang, Zengling; Liu, Xian

    2017-12-15

    The objective of this study was to explore the ability of Fourier transform infrared (FT-IR) spectroscopy to authenticate adulterated animal-derived feedstuff. A total of 18 raw meat and bone meals (MBMs), including 9 non-ruminant MBMs and 9 ruminant MBMs, were mixed to obtain 81 binary mixtures with specific proportions (1-35%). Lipid spectral characteristics were analyzed by FT-IR spectroscopy combined with chemometrics. Changes in FT-IR spectra were observed as adulterant concentration was varied. The results illustrate ruminant adulteration can be successfully distinguished based on lipid characteristics. PLS model was established to quantify ruminant adulteration, which was shown to be valid (R 2 P >0.90). Furthermore, the ratios of CC/CO and CC/CH(CH 2 ), as well as the number of CH(CH 2 ) in the fatty acids of adulterated lipids, were calculated, which showed that differences in the trans fatty acid content and the degree of unsaturation were the main contributors to determination of adulteration based on FT-IR spectroscopy. Copyright © 2017. Published by Elsevier Ltd.

  20. Validation of ATR FT-IR to identify polymers of plastic marine debris, including those ingested by marine organisms

    Science.gov (United States)

    Jung, Melissa R.; Horgen, F. David; Orski, Sara V.; Rodriguez, Viviana; Beers, Kathryn L.; Balazs, George H.; Jones, T. Todd; Work, Thierry M.; Brignac, Kayla C.; Royer, Sarah-Jeanne; Hyrenbach, David K.; Jensen, Brenda A.; Lynch, Jennifer M.

    2018-01-01

    Polymer identification of plastic marine debris can help identify its sources, degradation, and fate. We optimized and validated a fast, simple, and accessible technique, attenuated total reflectance Fourier transform infrared spectroscopy (ATR FT-IR), to identify polymers contained in plastic ingested by sea turtles. Spectra of consumer good items with known resin identification codes #1–6 and several #7 plastics were compared to standard and raw manufactured polymers. High temperature size exclusion chromatography measurements confirmed ATR FT-IR could differentiate these polymers. High-density (HDPE) and low-density polyethylene (LDPE) discrimination is challenging but a clear step-by-step guide is provided that identified 78% of ingested PE samples. The optimal cleaning methods consisted of wiping ingested pieces with water or cutting. Of 828 ingested plastics pieces from 50 Pacific sea turtles, 96% were identified by ATR FT-IR as HDPE, LDPE, unknown PE, polypropylene (PP), PE and PP mixtures, polystyrene, polyvinyl chloride, and nylon.

  1. Biochemical Monitoring of Spinal Cord Injury by FT-IR Spectroscopy—Effects of Therapeutic Alginate Implant in Rat Models

    Science.gov (United States)

    Uckermann, Ortrud; Sitoci-Ficici, Kerim H.; Later, Robert; Beiermeister, Rudolf; Doberenz, Falko; Gelinsky, Michael; Leipnitz, Elke; Schackert, Gabriele; Koch, Edmund; Sablinskas, Valdas; Steiner, Gerald; Kirsch, Matthias

    2015-01-01

    Spinal cord injury (SCI) induces complex biochemical changes, which result in inhibition of nervous tissue regeneration abilities. In this study, Fourier-transform infrared (FT-IR) spectroscopy was applied to assess the outcomes of implants made of a novel type of non-functionalized soft calcium alginate hydrogel in a rat model of spinal cord hemisection (n = 28). Using FT-IR spectroscopic imaging, we evaluated the stability of the implants and the effects on morphology and biochemistry of the injured tissue one and six months after injury. A semi-quantitative evaluation of the distribution of lipids and collagen showed that alginate significantly reduced injury-induced demyelination of the contralateral white matter and fibrotic scarring in the chronic state after SCI. The spectral information enabled to detect and localize the alginate hydrogel at the lesion site and proved its long-term persistence in vivo. These findings demonstrate a positive impact of alginate hydrogel on recovery after SCI and prove FT-IR spectroscopic imaging as alternative method to evaluate and optimize future SCI repair strategies. PMID:26559822

  2. Infrared spectroscopy of fluid lipid bilayers.

    Science.gov (United States)

    Hull, Marshall C; Cambrea, Lee R; Hovis, Jennifer S

    2005-09-15

    Infrared spectroscopy is a powerful technique for examining lipid bilayers; however, it says little about the fluidity of the bilayer-a key physical aspect. It is shown here that it is possible to both acquire spectroscopic data of supported lipid bilayer samples and make measurements of the membrane fluidity. Attenuated total reflection-Fourier transform infrared spectroscopy (ATR-FT-IR) is used to obtain the spectroscopic information and fluorescence recovery after photobleaching (FRAP) is used to determine the fluidity of the samples. In the infrared spectra of lipid bilayers composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, the following major peaks were observed; nu(as)(CH3) 2954 cm(-1), nu(s)(CH3) 2870 cm(-1), nu(as)(CH2) 2924 cm(-1), nu(s)(CH2) 2852 cm(-1), nu(C=O) 1734 cm(-1), delta(CH2) 1463-1473 cm(-1), nu(as)(PO2-) 1226 cm(-1), nu(s)(PO2-) 1084 cm(-1), and nu(as)(N+(CH3)3) 973 cm(-1). The diffusion coefficient of the same lipid bilayer was measured to be 3.5 +/- 0.5 micom(2)/s with visual recovery also noted through use of epifluorescence microscopy. FRAP and visual data confirm the formation of a uniform, mobile supported lipid bilayer. The combination of ATR-FT-IR and FRAP provides complementary data giving a more complete picture of fully hydrated model membrane systems.

  3. Application of Near-Infrared and Fourier Transform Infrared Spectroscopy in the Characterization of Ligand-Induced Conformation Changes in Folate Binding Protein Purified from Bovine Milk

    DEFF Research Database (Denmark)

    Bruun, Susanne Wrang; Holm, Jan; Hansen, Steen Ingemann

    2006-01-01

    Fourier transform infrared (FT-IR) and near-infrared (NIR) spectroscopy have been applied to detect structural alterations in folate binding protein (FBP) induced by ligation in different buffer types. The amide I region pointed to a beta-sheet to alpha-helix transition upon ligation in acetate...

  4. Fourier transform infrared spectra applications to chemical systems

    CERN Document Server

    Ferraro, John R

    1978-01-01

    Fourier Transform Infrared Spectroscopy: Applications to Chemical Systems presents the chemical applications of the Fourier transform interferometry (FT-IR).The book contains discussions on the applications of FT-IR in the fields of chromatography FT-IR, polymers and biological macromolecules, emission spectroscopy, matrix isolation, high-pressure interferometry, and far infrared interferometry. The final chapter is devoted to the presentation of the use of FT-IR in solving national technical problems such as air pollution, space exploration, and energy related subjects.Researc

  5. Effects of Low Carbohydrate High Protein (LCHP) diet on atherosclerotic plaque phenotype in ApoE/LDLR-/- mice: FT-IR and Raman imaging.

    Science.gov (United States)

    Wrobel, T P; Marzec, K M; Chlopicki, S; Maślak, E; Jasztal, A; Franczyk-Żarów, M; Czyżyńska-Cichoń, I; Moszkowski, T; Kostogrys, R B; Baranska, M

    2015-09-22

    Low Carbohydrate High Protein (LCHP) diet displays pro-atherogenic effects, however, the exact mechanisms involved are still unclear. Here, with the use of vibrational imaging, such as Fourier transform infrared (FT-IR) and Raman (RS) spectroscopies, we characterize biochemical content of plaques in Brachiocephalic Arteries (BCA) from ApoE/LDLR(-/-) mice fed LCHP diet as compared to control, recomended by American Institute of Nutrition, AIN diet. FT-IR images were taken from 6-10 sections of BCA from each mice and were complemented with RS measurements with higher spatial resolution of chosen areas of plaque sections. In aortic plaques from LCHP fed ApoE/LDLR(-/-) mice, the content of cholesterol and cholesterol esters was increased, while that of proteins was decreased as evidenced by global FT-IR analysis. High resolution imaging by RS identified necrotic core/foam cells, lipids (including cholesterol crystals), calcium mineralization and fibrous cap. The decreased relative thickness of the outer fibrous cap and the presence of buried caps were prominent features of the plaques in ApoE/LDLR(-/-) mice fed LCHP diet. In conclusion, FT-IR and Raman-based imaging provided a complementary insight into the biochemical composition of the plaque suggesting that LCHP diet increased plaque cholesterol and cholesterol esters contents of atherosclerotic plaque, supporting the cholesterol-driven pathogenesis of LCHP-induced atherogenesis.

  6. Characterisation of structure-dependent functional properties of lignin with infrared spectroscopy

    NARCIS (Netherlands)

    Boeriu, C.G.; Bravo, D.; Gosselink, R.J.A.; Dam, van J.E.G.

    2004-01-01

    Fourier-transformed infrared spectroscopy (FT-IR) was evaluated as an analytical technique for the estimation of the chemical composition and functional properties of lignin. A sample set containing various non-wood, hardwood and softwood lignins isolated by different processing technologies was

  7. FT-IR microscopical analysis with synchrotron radiation: The microscope optics and system performance

    International Nuclear Information System (INIS)

    Reffner, J.A.; Martoglio, P.A.; Williams, G.P.

    1995-01-01

    When a Fourier transform infrared (FT-IR) microspectrometer was first interfaced with the National Synchrotron Light Source (NSLS) in September 1993, there was an instant realization that the performance at the diffraction limit had increased 40-100 times. The synchrotron source transformed the IR microspectrometer into a true IR microprobe, providing high-quality IR spectra for probe diameters at the diffraction limit. The combination of IR microspectroscopy and synchrotron radiation provides a powerful new tool for molecular spectroscopy. The ability to perform IR microspectroscopy with synchrotron radiation is still under development at Brookhaven National Laboratory, but several initial studies have been completed that demonstrate the broad-ranging applications of this technology and its potential for materials characterization

  8. Analysis of pure and malachite green doped polysulfone sample using FT-IR technique

    Science.gov (United States)

    Nayak, Rashmi J.; Khare, P. K.; Nayak, J. G.

    2018-05-01

    The sample of pure and malachite green doped Polysulfone in the form of foil was prepared by isothermal immersion technique. For the preparation of pure sample 4 gm of Polysulfone was dissolved in 50 ml of Dimethyl farmamide (DMF) solvent, while for the preparation of doped sample 10 mg, 50 mg and 100 mg Malachite Green was mixed with 4 gm of Polysulfone respectively. For the study of structural characterization of these pure and doped sample, Fourier Transform Infra-Red Spectroscopy (FT-IR) technique was used. This study shows that the intensity of transmittance decreases as the ratio of doping increases in pure polysulfone. The reduction in intensity of transmittance is clearly apparent in the present case more over the bands were broader which indicates towards charge transfer interaction between the donar and acceptor molecule.

  9. FT-IR microscopical analysis with synchrotron radiation: The microscope optics and system performance

    Energy Technology Data Exchange (ETDEWEB)

    Reffner, J.A.; Martoglio, P.A. [Spectra-Tech, Inc., Shelton, CT (United States); Williams, G.P. [Brookhaven National Lab., Upton, NY (United States)

    1995-01-01

    When a Fourier transform infrared (FT-IR) microspectrometer was first interfaced with the National Synchrotron Light Source (NSLS) in September 1993, there was an instant realization that the performance at the diffraction limit had increased 40-100 times. The synchrotron source transformed the IR microspectrometer into a true IR microprobe, providing high-quality IR spectra for probe diameters at the diffraction limit. The combination of IR microspectroscopy and synchrotron radiation provides a powerful new tool for molecular spectroscopy. The ability to perform IR microspectroscopy with synchrotron radiation is still under development at Brookhaven National Laboratory, but several initial studies have been completed that demonstrate the broad-ranging applications of this technology and its potential for materials characterization.

  10. Reversible dimer formation and stability of the anti-tumour single-chain Fv antibody MFE-23 by neutron scattering, analytical ultracentrifugation, and NMR and FT-IR spectroscopy.

    Science.gov (United States)

    Lee, Yie Chia; Boehm, Mark K; Chester, Kerry A; Begent, Richard H J; Perkins, Stephen J

    2002-06-28

    MFE-23 is a single chain Fv (scFv) antibody molecule used to target colorectal cancer through its high affinity for the tumour marker carcinoembryonic antigen (CEA). ScFv molecules are formed from peptide-linked antibody V(H) and V(L) domains, and many of these form dimers. Our recent crystal structure for MFE-23 showed that this formed an unusual symmetric back-to-back association of two monomers that is consistent with a domain-swapped diabody structure. Neutron scattering and modelling fits showed that MFE-23 existed as compact V(H)-V(L)-linked monomers at therapeutically relevant concentrations below 1 mg/ml. Size-exclusion gel chromatography showed that the monomeric and dimeric forms of MFE-23 could be separated, and that the proportions of these two forms depended on the starting MFE-23 concentration. Sedimentation equilibrium experiments by analytical ultracentrifugation at nine concentrations of MFE-23 indicated a reversible monomer-dimer self-association equilibrium with an association constant of 1.9x10(3)-2.2x10(3) M(-1). Sedimentation velocity experiments using the time derivative g(s(*)) method showed that MFE-23-His has a concentration-dependent weight average sedimentation coefficient that increased from 1.8 S for the monomer to about 3-6 S for the dimer. Both values agreed with those calculated from the MFE-23 crystal structure. In relation to the thermal stability of MFE-23, denaturation experiments by (1)H NMR and FT-IR spectroscopy showed that the molecule is stable up to 47 degrees C, after which denaturation was irreversible. MFE-23 dimerisation is discussed in terms of a new model for diabody structures, in which the V(H) and V(L) domains in the monomer are able to dissociate and reassociate to form a dimer, or diabody, but in which symmetric back-to-back contacts between the two monomers are formed. This dimerisation in solution is attributed to the complementary nature of the C-terminal surface of the MFE-23 monomer. Crystal structures for

  11. Characterization and quantitation of aprepitant drug substance polymorphs by attenuated total reflectance fourier transform infrared spectroscopy.

    Science.gov (United States)

    Helmy, Roy; Zhou, George X; Chen, Yadan W; Crocker, Louis; Wang, Tao; Wenslow, Robert M; Vailaya, Anant

    2003-02-01

    In this study, we report the use of attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FT-IR) for the identification and quantitation of two polymorphs of Aprepitant, a substance P antagonist for chemotherapy-induced emesis. Mixtures of the polymorph pair were prepared by weight and ATR-FT-IR spectra of the powdered samples were obtained over the wavelength range of 700-1500 cm(-1). Significant spectral differences between the two polymorphs at 1140 cm(-1) show that ATR-FT-IR can provide definitive identification of the polymorphs. To investigate the feasibility of ATR-FT-IR for quantitation of polymorphic forms of Aprepitant, a calibration plot was constructed with known mixtures of the two polymorphs by plotting the peak ratio of the second derivative of absorbance spectra against the weight percent of form II in the polymorphic mixture. Using this novel approach, 3 wt % of one crystal form could be detected in mixtures of the two polymorphs. The accuracy of ATR-FT-IR in determining polymorph purity of the drug substance was tested by comparing the results with those obtained by X-ray powder diffractometry (XRPD). Indeed, polymorphic purity results obtained by ATR-FT-IR were found to be in good agreement with the predictions made by XRPD and compared favorably with actual values in the known mixtures. The present study clearly demonstrates the potential of ATR-FT-IR as a quick, easy, and inexpensive alternative to XRPD for the determination of polymorphic identity and purity of solid drug substances. The technique is ideally suited for polymorph analysis, because it is precise, accurate, and requires minimal sample preparation.

  12. Infrared spectroscopy and microscopy in cancer research and diagnosis

    Science.gov (United States)

    Bellisola, Giuseppe; Sorio, Claudio

    2012-01-01

    Since the middle of 20th century infrared (IR) spectroscopy coupled to microscopy (IR microspectroscopy) has been recognized as a non destructive, label free, highly sensitive and specific analytical method with many potential useful applications in different fields of biomedical research and in particular cancer research and diagnosis. Although many technological improvements have been made to facilitate biomedical applications of this powerful analytical technique, it has not yet properly come into the scientific background of many potential end users. Therefore, to achieve those fundamental objectives an interdisciplinary approach is needed with basic scientists, spectroscopists, biologists and clinicians who must effectively communicate and understand each other's requirements and challenges. In this review we aim at illustrating some principles of Fourier transform (FT) Infrared (IR) vibrational spectroscopy and microscopy (microFT-IR) as a useful method to interrogate molecules in specimen by mid-IR radiation. Penetrating into basics of molecular vibrations might help us to understand whether, when and how complementary information obtained by microFT-IR could become useful in our research and/or diagnostic activities. MicroFT-IR techniques allowing to acquire information about the molecular composition and structure of a sample within a micrometric scale in a matter of seconds will be illustrated as well as some limitations will be discussed. How biochemical, structural, and dynamical information about the systems can be obtained by bench top microFT-IR instrumentation will be also presented together with some methods to treat and interpret IR spectral data and applicative examples. The mid-IR absorbance spectrum is one of the most information-rich and concise way to represent the whole “… omics” of a cell and, as such, fits all the characteristics for the development of a clinically useful biomarker. PMID:22206042

  13. The application of FT-IR spectrum method in photocuring process for polyester acrylate

    International Nuclear Information System (INIS)

    Cao Jin; Lu Xianliang; Zhang Zhenli

    1995-01-01

    This paper describes that the UV curing process of polyester acrylate can be monitored by measuring the degree of double bonds conversion with FT-IR spectroscopy. The various factors effect the UV curing rate. The relation between the curing rate and the concentration of photoinitiator, crosslinking agent, UV light intensity was discussed. (author)

  14. Fourier Transform Infrared Spectroscopy and Photoacoustic Spectroscopy for Saliva Analysis.

    Science.gov (United States)

    Mikkonen, Jopi J W; Raittila, Jussi; Rieppo, Lassi; Lappalainen, Reijo; Kullaa, Arja M; Myllymaa, Sami

    2016-09-01

    Saliva provides a valuable tool for assessing oral and systemic diseases, but concentrations of salivary components are very small, calling the need for precise analysis methods. In this work, Fourier transform infrared (FT-IR) spectroscopy using transmission and photoacoustic (PA) modes were compared for quantitative analysis of saliva. The performance of these techniques was compared with a calibration series. The linearity of spectrum output was verified by using albumin-thiocyanate (SCN(-)) solution at different SCN(-) concentrations. Saliva samples used as a comparison were obtained from healthy subjects. Saliva droplets of 15 µL were applied on the silicon sample substrate, 6 drops for each specimen, and dried at 37 ℃ overnight. The measurements were carried out using an FT-IR spectrometer in conjunction with an accessory unit for PA measurements. The findings with both transmission and PA modes mirror each other. The major bands presented were 1500-1750 cm(-1) for proteins and 1050-1200 cm(-1) for carbohydrates. In addition, the distinct spectral band at 2050 cm(-1) derives from SCN(-) anions, which is converted by salivary peroxidases to hypothiocyanate (OSCN(-)). The correlation between the spectroscopic data with SCN(-) concentration (r > 0.990 for transmission and r = 0.967 for PA mode) was found to be significant (P < 0.01), thus promising to be utilized in future applications. © The Author(s) 2016.

  15. Secondary cell wall development in cotton fibers as examined with attenuated total reflection Fourier transform infrared spectroscopy

    Science.gov (United States)

    Cotton fibers harvested at 18, 20, 24, 28, 32, 36 and 40 days after flowering were examined using attenuated total reflection Fourier transform-infrared (ATR FT-IR) spectroscopy. The selected harvesting points coincide with secondary cell wall (SCW) development in the fibers. Progressive but moderat...

  16. GROUPING OF ORAL STREPTOCOCCAL SPECIES USING FOURIER-TRANSFORM INFRARED-SPECTROSCOPY IN COMPARISON WITH CLASSICAL MICROBIOLOGICAL IDENTIFICATION

    NARCIS (Netherlands)

    VANDERMEI, HC; NAUMANN, D; BUSSCHER, HJ

    1993-01-01

    The grouping and identification made by Fourier-transform infrared spectroscopy (FT-IR) of 40 oral streptococcal strains was compared with their known taxonomic positions. Grouping was obtained by cluster analysis on the spectral distances between the first derivative spectra of the strains. Spectra

  17. Differentiation of Candida albicans, Candida glabrata, and Candida krusei by FT-IR and chemometrics by CHROMagar™ Candida.

    Science.gov (United States)

    Wohlmeister, Denise; Vianna, Débora Renz Barreto; Helfer, Virginia Etges; Calil, Luciane Noal; Buffon, Andréia; Fuentefria, Alexandre Meneghello; Corbellini, Valeriano Antonio; Pilger, Diogo André

    2017-10-01

    Pathogenic Candida species are detected in clinical infections. CHROMagar™ is a phenotypical method used to identify Candida species, although it has limitations, which indicates the need for more sensitive and specific techniques. Infrared Spectroscopy (FT-IR) is an analytical vibrational technique used to identify patterns of metabolic fingerprint of biological matrixes, particularly whole microbial cell systems as Candida sp. in association of classificatory chemometrics algorithms. On the other hand, Soft Independent Modeling by Class Analogy (SIMCA) is one of the typical algorithms still little employed in microbiological classification. This study demonstrates the applicability of the FT-IR-technique by specular reflectance associated with SIMCA to discriminate Candida species isolated from vaginal discharges and grown on CHROMagar™. The differences in spectra of C. albicans, C. glabrata and C. krusei were suitable for use in the discrimination of these species, which was observed by PCA. Then, a SIMCA model was constructed with standard samples of three species and using the spectral region of 1792-1561cm -1 . All samples (n=48) were properly classified based on the chromogenic method using CHROMagar™ Candida. In total, 93.4% (n=45) of the samples were correctly and unambiguously classified (Class I). Two samples of C. albicans were classified correctly, though these could have been C. glabrata (Class II). Also, one C. glabrata sample could have been classified as C. krusei (Class II). Concerning these three samples, one triplicate of each was included in Class II and two in Class I. Therefore, FT-IR associated with SIMCA can be used to identify samples of C. albicans, C. glabrata, and C. krusei grown in CHROMagar™ Candida aiming to improve clinical applications of this technique. Copyright © 2017 Elsevier B.V. All rights reserved.

  18. Rapid and automatic chemical identification of the medicinal flower buds of Lonicera plants by the benchtop and hand-held Fourier transform infrared spectroscopy

    Science.gov (United States)

    Chen, Jianbo; Guo, Baolin; Yan, Rui; Sun, Suqin; Zhou, Qun

    2017-07-01

    With the utilization of the hand-held equipment, Fourier transform infrared (FT-IR) spectroscopy is a promising analytical technique to minimize the time cost for the chemical identification of herbal materials. This research examines the feasibility of the hand-held FT-IR spectrometer for the on-site testing of herbal materials, using Lonicerae Japonicae Flos (LJF) and Lonicerae Flos (LF) as examples. Correlation-based linear discriminant models for LJF and LF are established based on the benchtop and hand-held FT-IR instruments. The benchtop FT-IR models can exactly recognize all articles of LJF and LF. Although a few LF articles are misjudged at the sub-class level, the hand-held FT-IR models are able to exactly discriminate LJF and LF. As a direct and label-free analytical technique, FT-IR spectroscopy has great potential in the rapid and automatic chemical identification of herbal materials either in laboratories or in fields. This is helpful to prevent the spread and use of adulterated herbal materials in time.

  19. Chlorococcalean microalgae Ankistrodesmus convolutes biodiesel characterization with Fourier transform-infrared spectroscopy and gas chromatography mass spectroscopy techniques

    Directory of Open Access Journals (Sweden)

    Swati SONAWANE

    2015-12-01

    Full Text Available The Chlorococcalean microalgae Ankistrodesmus convolutes was found in fresh water Godawari reservoir, Ahmednagar district of Maharashtra State, India. Microalgae are modern biomass for the production of liquid biofuel due to its high solar cultivation efficiency. The collection, harvesting and drying processes were play vital role in converting algal biomass into energy liquid fuel. The oil extraction was the important step for the biodiesel synthesis. The fatty acid methyl ester (FAME synthesis was carried through base catalyzed transesterification method. The product was analyzed by using the hyphened techniques like Fourier Transform-Infrared spectroscopy (FT-IR and Gas Chromatography Mass Spectroscopy (GCMS. FT-IR Spectroscopy was results the ester as functional group of obtained product while the Gas Chromatography Mass Spectroscopy was results the six type of fatty acid methyl ester with different concentration. Ankistrodesmus convolutes biodiesel consist of 46.5% saturated and 49.14% unsaturated FAME.

  20. Avaliação do uso de técnicas PIR-G/FT-IR para caracterização de elastômeros Evaluation of PIR-G/FT-IR techniques for characterization of elastomers

    Directory of Open Access Journals (Sweden)

    Natália B. Sanches

    2006-01-01

    Full Text Available A técnica de pirólise gasosa, em bico de Bunsen, para análise por espectroscopia no infravermelho com transformada de Fourier (PIR-G/FT-IR foi aplicada a diferentes borrachas, incluindo algumas misturas. Foi observado que é possível diferenciar os tipos de elastômeros por meio de análise de produtos gasosos de pirólise, inclusive aqueles que apresentam espectros IR de pirolisados líquidos similares, como é o caso de CIIR e BIIR, NR/SBR e EPDM/SBR, SBR/BR e SBR.Pyrolysis and infrared spectroscopy (PIR-G/FT-IR were used for investigating gaseous products of rubber. The results show that this method was suitable to identify different elastomers and elastomer blends, including rubbers that present similar IR spectra of pyrolysed liquid products such as CIIR and BIIR, NR/SBR and EPDM/SBR, SBR/BR and SBR.

  1. Lead (II) biosorption equilibrium and characterization through FT-IR and SEM-EDAX crosslinked pectin from orange peels

    International Nuclear Information System (INIS)

    Garcia Villegas, Victor R.; Ale Borja, Neptali; Guzman Lezama, Enrique G.; Maldonado Garcia, Holger J.; Yipmantin Ojeda, Andrea G.

    2013-01-01

    Pectic material extracted from orange peels was previously cross-linked to diminish hydration and swelling capacity when pectin is found in aqueous solution medium. Degree of metoxilation (DM), galacturonic acid anhydrous (% AGA) and pKa determination allowed characterizing biosorbent. Maximum sorption capacity was obtained at pH between 4.5 and 5.5. For data processing and statistical treatment informatics Orign 6.0 version program was used. Data from biosorption equilibrium had a better fit on Langmuir sorption equation model, obtaining q max = 186 mg/g as a maximum adsorption capacity. Fourier transform infrared spectroscopy analysis (FT-IR) allowed recognizing characteristic functional groups presents as well as biomass modifications. Biosorbent surface morphologic was studied by scanning electron microscope (SEM) and elemental composition biomass before biosorption process was obtained through Energy-dispersive X-ray spectroscopy (EDAX). (author)

  2. FT-IR X-ray diffraction and porosimetry studies of archaeologic artifacts recently excavated from Rajakkamangalam in Tamilnadu

    International Nuclear Information System (INIS)

    Babu Suresh; Velraj, Gothandapani

    2011-01-01

    In the present study, fragmented pottery sample were collected from the recently excavated archaeologic site named Rajakkamangalam, India. The samples were collected at different depths. The samples were subjected to FT-IR, X-ray diffraction and also porosimetry study was done, The spectroscopic method Fourier Transform Infrared Spectroscopy (FT-IR) has been employed to find the mineralogical composition of the potteries. And the complementary technique to find the clay minerals present using XRD. The major primary minerals present in the samples are Kaolinite and the secondary mineral present is quartz and the accessory minerals present in the sample are hematite and magnetite. In addition to the used mineral the orthoclase and orthopyroxene are present in the sample of interest. The firing temperature of the samples at the time of manufacturing is also estimated from apparent porosity of the samples. The percentage of the potteries lies in the range of porosity is 17-42 percentages. The results obtained from Porosimetry techniques on pottery shreds provide information of the firing temperature might have been fired below 1000 deg C at the time of manufacturing the potteries. (author)

  3. Advanced sampling techniques for hand-held FT-IR instrumentation

    Science.gov (United States)

    Arnó, Josep; Frunzi, Michael; Weber, Chris; Levy, Dustin

    2013-05-01

    FT-IR spectroscopy is the technology of choice to identify solid and liquid phase unknown samples. The challenging ConOps in emergency response and military field applications require a significant redesign of the stationary FT-IR bench-top instruments typically used in laboratories. Specifically, field portable units require high levels of resistance against mechanical shock and chemical attack, ease of use in restrictive gear, extreme reliability, quick and easy interpretation of results, and reduced size. In the last 20 years, FT-IR instruments have been re-engineered to fit in small suitcases for field portable use and recently further miniaturized for handheld operation. This article introduces the HazMatID™ Elite, a FT-IR instrument designed to balance the portability advantages of a handheld device with the performance challenges associated with miniaturization. In this paper, special focus will be given to the HazMatID Elite's sampling interfaces optimized to collect and interrogate different types of samples: accumulated material using the on-board ATR press, dispersed powders using the ClearSampler™ tool, and the touch-to-sample sensor for direct liquid sampling. The application of the novel sample swipe accessory (ClearSampler) to collect material from surfaces will be discussed in some detail. The accessory was tested and evaluated for the detection of explosive residues before and after detonation. Experimental results derived from these investigations will be described in an effort to outline the advantages of this technology over existing sampling methods.

  4. Application of attenuated total reflectance Fourier transform infrared spectroscopy for determination of cefixime in oral pharmaceutical formulations.

    Science.gov (United States)

    Kandhro, Aftab A; Laghari, Abdul Hafeez; Mahesar, Sarfaraz A; Saleem, Rubina; Nelofar, Aisha; Khan, Salman Tariq; Sherazi, S T H

    2013-11-01

    A quick and reliable analytical method for the quantitative assessment of cefixime in orally administered pharmaceutical formulations is developed by using diamond cell attenuated total reflectance (ATR) Fourier transform infrared (FT-IR) spectroscopy as an easy procedure for quality control laboratories. The standards for calibration were prepared in aqueous medium ranging from 350 to 6000mg/kg. The calibration model was developed based on partial least square (PLS) using finger print region of FT-IR spectrum in the range from 1485 to 887cm(-1). Excellent coefficient of determination (R(2)) was achieved as high as 0.99976 with root mean square error of 44.8 for calibration. The application of diamond cell (smart accessory) ATR FT-IR proves a reliable determination of cefixime in pharmaceutical formulations to assess the quality of the final product. Copyright © 2013 Elsevier B.V. All rights reserved.

  5. Vibrational spectroscopy (FT-IR and Laser-Raman) investigation, and computational (M06-2X and B3LYP) analysis on the structure of 4-(3-fluorophenyl)-1-(propan-2-ylidene)-thiosemicarbazone.

    Science.gov (United States)

    Sert, Yusuf; Miroslaw, Barbara; Çırak, Çağrı; Doğan, Hatice; Szulczyk, Daniel; Struga, Marta

    2014-07-15

    In this study, the experimental and theoretical vibrational spectral analysis of 4-(3-fluorophenyl)-1-(propan-2-ylidene)-thiosemicarbazone have been carried out. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) have been recorded for the solid state samples. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths and angles) have been calculated for gas phase using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set. The diversity in molecular geometry of fluorophenyl substituted thiosemicarbazones has been discussed based on the X-ray crystal structure reports and theoretical calculation results from the literature. The assignments of the vibrational frequencies have been done on the basis of potential energy distribution (PED) analysis by using VEDA4 software. A good correlation was found between the computed and experimental geometric and vibrational data. In addition, the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbital energy levels and other related molecular energy values of the compound have been determined using the same level of theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

  6. Study on Angelica and its different extracts by Fourier transform infrared spectroscopy and two-dimensional correlation IR spectroscopy

    Science.gov (United States)

    Liu, Hong-xia; Sun, Su-qin; Lv, Guang-hua; Chan, Kelvin K. C.

    2006-05-01

    In order to develop a rapid and effective analysis method for studying integrally the main constituents in the medicinal materials and their extracts, discriminating the extracts from different extraction process, comparing the categories of chemical constituents in the different extracts and monitoring the qualities of medicinal materials, we applied Fourier transform infrared spectroscopy (FT-IR) associated with second derivative infrared spectroscopy and two-dimensional correlation infrared spectroscopy (2D-IR) to study the main constituents in traditional Chinese medicine Angelica and its different extracts (extracted by petroleum ether, ethanol and water in turn). The findings indicated that FT-IR spectrum can provide many holistic variation rules of chemical constituents. Use of the macroscopical fingerprint characters of FT-IR and 2D-IR spectrum can not only identify the main chemical constituents in medicinal materials and their different extracts, but also compare the components differences among the similar samples. This analytical method is highly rapid, effective, visual and accurate for pharmaceutical research.

  7. A Simple Approach to Distinguish Classic and Formaldehyde-Free Tannin Based Rigid Foams by ATR FT-IR

    Directory of Open Access Journals (Sweden)

    Gianluca Tondi

    2015-01-01

    Full Text Available Tannin based rigid foams (TBRFs have been produced with formaldehyde since 1994. Only recently several methods have been developed in order to produce these foams without using formaldehyde. TBRFs with and without formaldehyde are visually indistinguishable; therefore a method for determining the differences between these foams had to be found. The attenuated total reflectance infrared spectroscopy (ATR FT-IR investigation of the TBRFs presented in this paper allowed discrimination between the formaldehyde-containing (classic and formaldehyde-free TBRFs. The spectra of the formaldehyde-free TBRFs, indeed, present decreased band intensity related to the C–O stretching vibration of (i the methylol groups and (ii the furanic rings. This evidence served to prove the chemical difference between the two TBRFs and explained the slightly higher mechanical properties measured for the classic TBRFs.

  8. Multivariate Calibration and Model Integrity for Wood Chemistry Using Fourier Transform Infrared Spectroscopy

    OpenAIRE

    Zhou, Chengfeng; Jiang, Wei; Cheng, Qingzheng; Via, Brian K.

    2015-01-01

    This research addressed a rapid method to monitor hardwood chemical composition by applying Fourier transform infrared (FT-IR) spectroscopy, with particular interest in model performance for interpretation and prediction. Partial least squares (PLS) and principal components regression (PCR) were chosen as the primary models for comparison. Standard laboratory chemistry methods were employed on a mixed genus/species hardwood sample set to collect the original data. PLS was found to provide bet...

  9. Signal-to-noise ratio of FT-IR CO gas spectra

    DEFF Research Database (Denmark)

    Bak, J.; Clausen, Sønnik

    1999-01-01

    in emission and transmission spectrometry, an investigation of the SNR in CO gas spectra as a function of spectral resolution has been carried out. We present a method to (1) determine experimentally the SNR at constant throughput, (2) determine the SNR on the basis of measured noise levels and Hitran......The minimum amount of a gaseous compound which can be detected and quantified with Fourier transform infrared (FT-IR) spectrometers depends on the signal-to-noise ratio (SNR) of the measured gas spectra. In order to use low-resolution FT-IR spectrometers to measure combustion gases like CO and CO2...... simulated signals, and (3) determine the SNR of CO from high to low spectral resolutions related to the molecular linewidth and vibrational-rotational lines spacing. In addition, SNR values representing different spectral resolutions but scaled to equal measurement times were compared. It was found...

  10. Rapid identification and classification of Listeria spp. and serotype assignment of Listeria monocytogenes using fourier transform-infrared spectroscopy and artificial neural network analysis

    Science.gov (United States)

    The use of Fourier Transform-Infrared Spectroscopy (FT-IR) in conjunction with Artificial Neural Network software, NeuroDeveloper™ was examined for the rapid identification and classification of Listeria species and serotyping of Listeria monocytogenes. A spectral library was created for 245 strains...

  11. Vibrational microspectroscopy of food. Raman vs. FT-IR

    DEFF Research Database (Denmark)

    Thygesen, Lisbeth Garbrecht; Løkke, Mette Marie; Micklander, Elisabeth

    2003-01-01

    . The high spatial resolution makes it possible to study areas down to approximately 10x10 mum with FT-IR microspectroscopy and approximately 1 x 1 mum with Raman microspectroscopy. This presentation highlights the advantages and disadvantages of the two microspectroscopic techniques when applied...

  12. In vivo skin leptin modulation after 14 MeV neutron irradiation: a molecular and FT-IR spectroscopic study

    Energy Technology Data Exchange (ETDEWEB)

    Cestelli Guidi, M.; Mirri, C.; Marcelli, A. [Laboratori Nazionali di Frascati - INFN, Frascati, Rome (Italy); Fratini, E.; Amendola, R. [ENEA, UT BIORAD-RAB, Rome (Italy); Licursi, V.; Negri, R. [Universita La Sapienza, Dip. Biologia e Biotecnologie ' ' Charles Darwin' ' , Rome (Italy)

    2012-09-15

    This paper discusses gene expression changes in the skin of mice treated by monoenergetic 14 MeV neutron irradiation and the possibility of monitoring the resultant lipid depletion (cross-validated by functional genomic analysis) as a marker of radiation exposure by high-resolution FT-IR (Fourier transform infrared) imaging spectroscopy. The irradiation was performed at the ENEA Frascati Neutron Generator (FNG), which is specifically dedicated to biological samples. FNG is a linear electrostatic accelerator that produces up to 1.0 x 10{sup 11} 14-MeV neutrons per second via the D-T nuclear reaction. The functional genomic approach was applied to four animals for each experimental condition (unirradiated, 0.2 Gy irradiation, or 1 Gy irradiation) 6 hours or 24 hours after exposure. Coregulation of a subclass of keratin and keratin-associated protein genes that are physically clustered in the mouse genome and functionally related to skin and hair follicle proliferation and differentiation was observed. Most of these genes are transiently upregulated at 6 h after the delivery of the lower dose delivered, and drastically downregulated at 24 h after the delivery of the dose of 1 Gy. In contrast, the gene coding for the leptin protein was consistently upregulated upon irradiation with both doses. Leptin is a key protein that regulates lipid accumulation in tissues, and its absence provokes obesity. The tissue analysis was performed by monitoring the accumulation and the distribution of skin lipids using FT-IR imaging spectroscopy. The overall picture indicates the differential modulation of key genes during epidermis homeostasis that leads to the activation of a self-renewal process at low doses of irradiation. (orig.)

  13. In vivo skin leptin modulation after 14 MeV neutron irradiation: a molecular and FT-IR spectroscopic study.

    Science.gov (United States)

    Cestelli Guidi, M; Mirri, C; Fratini, E; Licursi, V; Negri, R; Marcelli, A; Amendola, R

    2012-09-01

    This paper discusses gene expression changes in the skin of mice treated by monoenergetic 14 MeV neutron irradiation and the possibility of monitoring the resultant lipid depletion (cross-validated by functional genomic analysis) as a marker of radiation exposure by high-resolution FT-IR (Fourier transform infrared) imaging spectroscopy. The irradiation was performed at the ENEA Frascati Neutron Generator (FNG), which is specifically dedicated to biological samples. FNG is a linear electrostatic accelerator that produces up to 1.0 × 10(11) 14-MeV neutrons per second via the D-T nuclear reaction. The functional genomic approach was applied to four animals for each experimental condition (unirradiated, 0.2 Gy irradiation, or 1 Gy irradiation) 6 hours or 24 hours after exposure. Coregulation of a subclass of keratin and keratin-associated protein genes that are physically clustered in the mouse genome and functionally related to skin and hair follicle proliferation and differentiation was observed. Most of these genes are transiently upregulated at 6 h after the delivery of the lower dose delivered, and drastically downregulated at 24 h after the delivery of the dose of 1 Gy. In contrast, the gene coding for the leptin protein was consistently upregulated upon irradiation with both doses. Leptin is a key protein that regulates lipid accumulation in tissues, and its absence provokes obesity. The tissue analysis was performed by monitoring the accumulation and the distribution of skin lipids using FT-IR imaging spectroscopy. The overall picture indicates the differential modulation of key genes during epidermis homeostasis that leads to the activation of a self-renewal process at low doses of irradiation.

  14. Analysis of serum cortisol levels by Fourier Transform Infrared Spectroscopy for diagnosis of stress in athletes

    Directory of Open Access Journals (Sweden)

    Lia Campos Lemes

    Full Text Available Abstract Introduction Fourier-transform infrared (FT-IR spectroscopy is a technique with great potential for body fluids analyses. The aim of this study was to examine the impact of session training on cortisol concentrations in rugby players by means of infrared analysis of serum. Methods Blood collections were performed pre, post and 24 hours after of rugby training sessions. Serum cortisol was analyzed by FT-IR spectroscopy and chemiluminescent immunoassay. Results There was a significant difference between the integrated area, in the region of 1180-1102 cm-1, of the spectra for pre, post and post 24 h serums. The cortisol concentration obtained by chemiluminescent immunoassay showed no significant difference between pre, post and post 24 h. Positive correlations were obtained between the techniques (r = 0.75, post (r = 0.83 and post 24 h (r = 0.73. Conclusion The results showed no increase in cortisol levels of the players after the training sessions, as well as positive correlations indicating that FT-IR spectroscopy have produced promising results for the analysis of serum for diagnosis of stress.

  15. An FT-Raman, FT-IR, and Quantum Chemical Investigation of Stanozolol and Oxandrolone

    Directory of Open Access Journals (Sweden)

    Tibebe Lemma

    2017-12-01

    Full Text Available We have studied the Fourier Transform Infrared (FT-IR and the Fourier transform Raman (FT-Raman spectra of stanozolol and oxandrolone, and we have performed quantum chemical calculations based on the density functional theory (DFT with a B3LYP/6-31G (d, p level of theory. The FT-IR and FT-Raman spectra were collected in a solid phase. The consistency between the calculated and experimental FT-IR and FT-Raman data indicates that the B3LYP/6-31G (d, p can generate reliable geometry and related properties of the title compounds. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution. The good agreement between the experimental and theoretical spectra allowed positive assignment of the observed vibrational absorption bands. Finally, the calculation results were applied to simulate the Raman and IR spectra of the title compounds, which show agreement with the observed spectra.

  16. Gold nanoparticles bridging infra-red spectroscopy and laser desorption/ionization mass spectrometry for direct analysis of over-the-counter drug and botanical medicines.

    Science.gov (United States)

    Chau, Siu-Leung; Tang, Ho-Wai; Ng, Kwan-Ming

    2016-05-05

    With a coating of gold nanoparticles (AuNPs), over-the-counter (OTC) drugs and Chinese herbal medicine granules in KBr pellets could be analyzed by Fourier Transform Infra-red (FT-IR) spectroscopy and Surface-assisted Laser Desorption/Ionization mass spectrometry (SALDI-MS). FT-IR spectroscopy allows fast detection of major active ingredient (e.g., acetaminophen) in OTC drugs in KBr pellets. Upon coating a thin layer of AuNPs on the KBr pellet, minor active ingredients (e.g., noscapine and loratadine) in OTC drugs, which were not revealed by FT-IR, could be detected unambiguously using AuNPs-assisted LDI-MS. Moreover, phytochemical markers of Coptidis Rhizoma (i.e. berberine, palmatine and coptisine) could be quantified in the concentrated Chinese medicine (CCM) granules by the SALDI-MS using standard addition method. The quantitative results matched with those determined by high-performance liquid chromatography with ultraviolet detection. Being strongly absorbing in UV yet transparent to IR, AuNPs successfully bridged FT-IR and SALDI-MS for direct analysis of active ingredients in the same solid sample. FT-IR allowed the fast analysis of major active ingredient in drugs, while SALDI-MS allowed the detection of minor active ingredient in the presence of excipient, and also quantitation of phytochemicals in herbal granules. Copyright © 2016 Elsevier B.V. All rights reserved.

  17. Rapid differentiation of Listeria monocytogenes epidemic clones III and IV and their intact compared with heat-killed populations using Fourier transform infrared spectroscopy and chemometrics.

    Science.gov (United States)

    Nyarko, Esmond B; Puzey, Kenneth A; Donnelly, Catherine W

    2014-06-01

    The objectives of this study were to determine if Fourier transform infrared (FT-IR) spectroscopy and multivariate statistical analysis (chemometrics) could be used to rapidly differentiate epidemic clones (ECs) of Listeria monocytogenes, as well as their intact compared with heat-killed populations. FT-IR spectra were collected from dried thin smears on infrared slides prepared from aliquots of 10 μL of each L. monocytogenes ECs (ECIII: J1-101 and R2-499; ECIV: J1-129 and J1-220), and also from intact and heat-killed cell populations of each EC strain using 250 scans at a resolution of 4 cm(-1) in the mid-infrared region in a reflectance mode. Chemometric analysis of spectra involved the application of the multivariate discriminant method for canonical variate analysis (CVA) and linear discriminant analysis (LDA). CVA of the spectra in the wavelength region 4000 to 600 cm(-1) separated the EC strains while LDA resulted in a 100% accurate classification of all spectra in the data set. Further, CVA separated intact and heat-killed cells of each EC strain and there was 100% accuracy in the classification of all spectra when LDA was applied. FT-IR spectral wavenumbers 1650 to 1390 cm(-1) were used to separate heat-killed and intact populations of L. monocytogenes. The FT-IR spectroscopy method allowed discrimination between strains that belong to the same EC. FT-IR is a highly discriminatory and reproducible method that can be used for the rapid subtyping of L. monocytogenes, as well as for the detection of live compared with dead populations of the organism. Fourier transform infrared (FT-IR) spectroscopy and multivariate statistical analysis can be used for L. monocytogenes source tracking and for clinical case isolate comparison during epidemiological investigations since the method is capable of differentiating epidemic clones and it uses a library of well-characterized strains. The FT-IR method is potentially less expensive and more rapid compared to genetic

  18. Analysis of Chuanxiong Rhizoma and its active components by Fourier transform infrared spectroscopy combined with two-dimensional correlation infrared spectroscopy.

    Science.gov (United States)

    Guo, Yizhen; Lv, Beiran; Wang, Jingjuan; Liu, Yang; Sun, Suqin; Xiao, Yao; Lu, Lina; Xiang, Li; Yang, Yanfang; Qu, Lei; Meng, Qinghong

    2016-01-15

    As complicated mixture systems, active components of Chuanxiong Rhizoma are very difficult to identify and discriminate. In this paper, the macroscopic IR fingerprint method including Fourier transform infrared spectroscopy (FT-IR), the second derivative infrared spectroscopy (SD-IR) and two-dimensional correlation infrared spectroscopy (2DCOS-IR), was applied to study and identify Chuanxiong raw materials and its different segmented production of HPD-100 macroporous resin. Chuanxiong Rhizoma is rich in sucrose. In the FT-IR spectra, water eluate is more similar to sucrose than the powder and the decoction. Their second derivative spectra amplified the differences and revealed the potentially characteristic IR absorption bands and combined with the correlation coefficient, concluding that 50% ethanol eluate had more ligustilide than other eluates. Finally, it can be found from 2DCOS-IR spectra that proteins were extracted by ethanol from Chuanxiong decoction by HPD-100 macroporous resin. It was demonstrated that the above three-step infrared spectroscopy could be applicable for quick, non-destructive and effective analysis and identification of very complicated and similar mixture systems of traditional Chinese medicines. Copyright © 2015 Elsevier B.V. All rights reserved.

  19. Detection of cancerous kidney tissue areas by means of infrared spectroscopy of intercellular fluid

    Science.gov (United States)

    Urboniene, V.; Jankevicius, F.; Zelvys, A.; Steiner, G.; Sablinskas, V.

    2014-03-01

    In this work the infrared absorption spectra of intercellular fluid of normal and tumor kidney tissue were recorded and analyzed. The samples were prepared by stamping freshly resected tissue onto a CaF2 substrate. FT-IR spectra obtained from intracellular fluid of tumor tissue exhibit stronger absorption bands in the spectral region from 1000-1200 cm-1 and around 1750 cm-1 than those obtained from normal tissue. It is likely the spectra of extracellular matrix of kidney tumor tissue with large increases in the intensities of these bands represent a higher concentration of fatty acids and glycerol. Amide I and amide II bands are stronger in spectra of normal tissue indicating a higher level of proteins. The results demonstrate that FT-IR spectroscopy of intercellular fluids is a novel approach for a quick diagnosis during surgical resection, which can improve the therapy of kidney tumors.

  20. Characterization of developmental immature fiber (im) mutant and Texas Marker-1 (TM-1) cotton fibers by Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) spectroscopy

    Science.gov (United States)

    The immature fiber (im) mutant is one type of cotton fiber mutants with unique characteristics of non-fluffy cotton bolls. Compared to its near-isogenic wild type Texas Marker-1 (TM-1), im fiber has thin secondary cell wall and is less mature. In this work, we applied the previously proposed princip...

  1. Observations of surface-mediated reduction of Pu(VI) to Pu(IV) on hematite nanoparticles by ATR FT-IR

    Energy Technology Data Exchange (ETDEWEB)

    Emerson, Hilary P. [Florida International Univ., Applied Research Center, Miami, FL (United States); Powell, Brian A. [Clemson Univ., Dept. of Enviromental Engineering and Earth Sciences, Anderson, SC (United States)

    2015-07-01

    Previous studies have shown that mineral surfaces may facilitate the reduction of plutonium though the mechanisms of the reduction are still unknown. The objective of this study is to use batch sorption and attenuated total reflectance Fourier transform infrared spectroscopy experiments to observe the surface-mediated reduction of plutonium on hematite nanoparticles. These techniques allow for in situ measurement of reduction of plutonium with time and may lead to a better understanding of the mechanisms of surface mediated reduction of plutonium. For the first time, ATR FT-IR peaks for Pu(VI) sorbed to hematite are measured at ∝ 916 cm{sup -1}, respectively. The decrease in peak intensity with time provides a real-time, direct measurement of Pu(VI) reduction on the hematite surface. In this work pseudo first order rate constants estimated at the high loadings (22 mg{sub Pu}/g{sub hematite}, 1.34 x 10{sup -6} M{sub Pu}/m{sup 2}) for ATR FT-IR are approximately 10 x slower than at trace concentrations based on previous work. It is proposed that the reduced rate constant at higher Pu loadings occurs after the reduction capacity due to trace Fe(II) has been exhausted and is dependent on the oxidation of water and possibly electron shuttling based on the semiconducting nature of hematite. Therefore, the reduction rate at higher loadings is possibly due to the thermodynamic favorability of Pu(IV)-hydroxide complexes.

  2. Effect of microwave treatment on structure of binders based on sodium carboxymethyl starch: FT-IR, FT-Raman and XRD investigations

    Science.gov (United States)

    Kaczmarska, Karolina; Grabowska, Beata; Spychaj, Tadeusz; Zdanowicz, Magdalena; Sitarz, Maciej; Bobrowski, Artur; Cukrowicz, Sylwia

    2018-06-01

    The paper deals with the influence of the microwave treatment on sodium carboxymethyl starch (CMS-Na) applied as a binder for moulding sands. The Fourier transformation infrared spectrometry (FT-IR), Raman spectroscopy (FT-Raman) and XRD analysis data of native potato starch and three different carboxymethyl starches (CMS-Na) with various degree of substitution (DS) before and after exposition to microwave radiation have been compared. FT-IR studies showed that polar groups present in CMS-Na structure take part in the formation of new hydrogen bonds network after water evaporation. However, these changes depend on DS value of the modified starch. The FT-Raman study confirmed that due to the impact on the samples by microwave, the changes of intensity in the characteristic bands associated with the crystalline regions in the sample were noticed. The X-ray diffraction data for microwave treated CMS-Na samples have been compared with the diffractograms of initial materials and analysis of XRD patterns confirmed that microwave-treated samples exhibit completely amorphous structure. Analysis of structural changes allows to state that the binding of sand grains in moulding sand with CMS-Na polymeric binder consists in the formation of hydrogen bonds networks (physical cross-linking).

  3. Effect of microwave treatment on structure of binders based on sodium carboxymethyl starch: FT-IR, FT-Raman and XRD investigations.

    Science.gov (United States)

    Kaczmarska, Karolina; Grabowska, Beata; Spychaj, Tadeusz; Zdanowicz, Magdalena; Sitarz, Maciej; Bobrowski, Artur; Cukrowicz, Sylwia

    2018-06-15

    The paper deals with the influence of the microwave treatment on sodium carboxymethyl starch (CMS-Na) applied as a binder for moulding sands. The Fourier transformation infrared spectrometry (FT-IR), Raman spectroscopy (FT-Raman) and XRD analysis data of native potato starch and three different carboxymethyl starches (CMS-Na) with various degree of substitution (DS) before and after exposition to microwave radiation have been compared. FT-IR studies showed that polar groups present in CMS-Na structure take part in the formation of new hydrogen bonds network after water evaporation. However, these changes depend on DS value of the modified starch. The FT-Raman study confirmed that due to the impact on the samples by microwave, the changes of intensity in the characteristic bands associated with the crystalline regions in the sample were noticed. The X-ray diffraction data for microwave treated CMS-Na samples have been compared with the diffractograms of initial materials and analysis of XRD patterns confirmed that microwave-treated samples exhibit completely amorphous structure. Analysis of structural changes allows to state that the binding of sand grains in moulding sand with CMS-Na polymeric binder consists in the formation of hydrogen bonds networks (physical cross-linking). Copyright © 2018 Elsevier B.V. All rights reserved.

  4. Discrimination of wild-growing and cultivated Lentinus edodes by tri-step infrared spectroscopy

    Science.gov (United States)

    Lin, Haojian; Liu, Gang; Yang, Weimei; An, Ran; Ou, Quanhong

    2018-01-01

    It's not easy to discriminate dried wild-growing Lentinus edodes (WL) and cultivated Lentinus edodes (CL) by conventional method based on the morphological inspection of fruiting bodies. In this paper, fruiting body samples of WL and CL are discriminated by a tri-step IR spectroscopy method, including Fourier transform infrared (FT-IR) spectroscopy, second derivatives infrared (SD-IR) spectroscopy and two-dimensional correlation infrared (2D-IR) spectroscopy under thermal perturbation. The results show that the FT-IR spectra of WL and CL are similar in holistic spectral profile. More significant differences are exhibited in their SD-IR spectra in the range of 1700 - 900 cm-1. Furthermore, more evident differences have been observed in their synchronous 2D-IR spectra in the range of 2970 - 2900, 1678 - 1390, 1250 -1104 and 1090 - 1030 cm-1. The CL has thirteen auto-peaks at 2958, 2921, 1649, 1563, 1450, 1218, 1192, 1161, 1140, 1110, 1082, 1065 and 1047 cm-1, in which the four strongest auto-peaks are at 2921, 1563, 1192 and 1082 cm-1. The WL shows fifteen auto-peaks at 2960, 2937, 2921, 1650, 1615, 1555, 1458, 1219, 1190, 1138, 1111, 1084, 1068, 1048 and 1033 cm-1, in which the four strongest auto-peaks are at 2921, 1650, 1190 and 1068 cm-1. This study shows the potential of FT-IR spectroscopy and 2D correlation analysis in a simple and quick distinction of wild-growing and cultivated mushrooms.

  5. Fluorescence, aggregation properties and FT-IR microspectroscopy of elastin and collagen fibers.

    Science.gov (United States)

    Vidal, Benedicto de Campos

    2014-10-01

    Histological and histochemical observations support the hypothesis that collagen fibers can link to elastic fibers. However, the resulting organization of elastin and collagen type complexes and differences between these materials in terms of macromolecular orientation and frequencies of their chemical vibrational groups have not yet been solved. This study aimed to investigate the macromolecular organization of pure elastin, collagen type I and elastin-collagen complexes using polarized light DIC-microscopy. Additionally, differences and similarities between pure elastin and collagen bundles (CB) were investigated by Fourier transform-infrared (FT-IR) microspectroscopy. Although elastin exhibited a faint birefringence, the elastin-collagen complex aggregates formed in solution exhibited a deep birefringence and formation of an ordered-supramolecular complex typical of collagen chiral structure. The FT-IR study revealed elastin and CB peptide NH groups involved in different types of H-bonding. More energy is absorbed in the vibrational transitions corresponding to CH, CH2 and CH3 groups (probably associated with the hydrophobicity demonstrated by 8-anilino-1-naphtalene sulfonic acid sodium salt [ANS] fluorescence), and to νCN, δNH and ωCH2 groups of elastin compared to CB. It is assumed that the α-helix contribution to the pure elastin amide I profile is 46.8%, whereas that of the B-sheet is 20% and that unordered structures contribute to the remaining percentage. An FT-IR profile library reveals that the elastin signature within the 1360-1189cm(-1) spectral range resembles that of Conex-Toray aramid fibers. Copyright © 2014 Elsevier GmbH. All rights reserved.

  6. Discrimination between Bacillus and Alicyclobacillus isolates in apple juice by Fourier transform infrared spectroscopy and multivariate analysis.

    Science.gov (United States)

    Al-Holy, Murad A; Lin, Mengshi; Alhaj, Omar A; Abu-Goush, Mahmoud H

    2015-02-01

    Alicyclobacillus is a causative agent of spoilage in pasteurized and heat-treated apple juice products. Differentiating between this genus and the closely related Bacillus is crucially important. In this study, Fourier transform infrared spectroscopy (FT-IR) was used to identify and discriminate between 4 Alicyclobacillus strains and 4 Bacillus isolates inoculated individually into apple juice. Loading plots over the range of 1350 and 1700 cm(-1) reflected the most distinctive biochemical features of Bacillus and Alicyclobacillus. Multivariate statistical methods (for example, principal component analysis and soft independent modeling of class analogy) were used to analyze the spectral data. Distinctive separation of spectral samples was observed. This study demonstrates that FT-IR spectroscopy in combination with multivariate analysis could serve as a rapid and effective tool for fruit juice industry to differentiate between Bacillus and Alicyclobacillus and to distinguish between species belonging to these 2 genera. © 2015 Institute of Food Technologists®

  7. Analysis of skin oil by FT-IR spectroscopy

    Science.gov (United States)

    Dasarathy, Keshava B.; Chittur, Krishnan K.; Dasarathy, Belur V.

    1996-11-01

    Secreted skin oil is a complex mixture of lipids, cholesterol, fatty acids, and a large number of other components. Its composition varies among individuals and with changes in physiology. In this paper, the feasibility of obtaining reproducible spectra of skin oils from individuals with a very simple, noninvasive technique is reported. Using pattern recognition algorithms, spectra could be classified on the basis of ethnicity and gender. Differences in spectra between individuals were larger than those between replicate samples taken from the same individual. While there are easier techniques for gender and ethnic identification, our purpose in this paper is to show that information of some value exists in skin-oil spectra. We believe that this approach could be used for such practical discrimination problems such as the determination of high and low cholesterol levels if confirmatory information for training such classifiers were available.

  8. Application of Fourier transform infrared spectroscopy and chemometrics for differentiation of Salmonella enterica serovar Enteritidis phage types.

    Science.gov (United States)

    Preisner, Ornella; Guiomar, Raquel; Machado, Jorge; Menezes, José Cardoso; Lopes, João Almeida

    2010-06-01

    Fourier transform infrared (FT-IR) spectroscopy and chemometric techniques were used to discriminate five closely related Salmonella enterica serotype Enteritidis phage types, phage type 1 (PT1), PT1b, PT4b, PT6, and PT6a. Intact cells and outer membrane protein (OMP) extracts from bacterial cell membranes were subjected to FT-IR analysis in transmittance mode. Spectra were collected over a wavenumber range from 4,000 to 600 cm(-1). Partial least-squares discriminant analysis (PLS-DA) was used to develop calibration models based on preprocessed FT-IR spectra. The analysis based on OMP extracts provided greater separation between the Salmonella Enteritidis PT1-PT1b, PT4b, and PT6-PT6a groups than the intact cell analysis. When these three phage type groups were considered, the method based on OMP extract FT-IR spectra was 100% accurate. Moreover, complementary local models that considered only the PT1-PT1b and PT6-PT6a groups were developed, and the level of discrimination increased. PT1 and PT1b isolates were differentiated successfully with the local model using the entire OMP extract spectrum (98.3% correct predictions), whereas the accuracy of discrimination between PT6 and PT6a isolates was 86.0%. Isolates belonging to different phage types (PT19, PT20, and PT21) were used with the model to test its robustness. For the first time it was demonstrated that FT-IR analysis of OMP extracts can be used for construction of robust models that allow fast and accurate discrimination of different Salmonella Enteritidis phage types.

  9. Rapid and quantitative detection of the microbial spoilage of meat by fourier transform infrared spectroscopy and machine learning.

    Science.gov (United States)

    Ellis, David I; Broadhurst, David; Kell, Douglas B; Rowland, Jem J; Goodacre, Royston

    2002-06-01

    Fourier transform infrared (FT-IR) spectroscopy is a rapid, noninvasive technique with considerable potential for application in the food and related industries. We show here that this technique can be used directly on the surface of food to produce biochemically interpretable "fingerprints." Spoilage in meat is the result of decomposition and the formation of metabolites caused by the growth and enzymatic activity of microorganisms. FT-IR was exploited to measure biochemical changes within the meat substrate, enhancing and accelerating the detection of microbial spoilage. Chicken breasts were purchased from a national retailer, comminuted for 10 s, and left to spoil at room temperature for 24 h. Every hour, FT-IR measurements were taken directly from the meat surface using attenuated total reflectance, and the total viable counts were obtained by classical plating methods. Quantitative interpretation of FT-IR spectra was possible using partial least-squares regression and allowed accurate estimates of bacterial loads to be calculated directly from the meat surface in 60 s. Genetic programming was used to derive rules showing that at levels of 10(7) bacteria.g(-1) the main biochemical indicator of spoilage was the onset of proteolysis. Thus, using FT-IR we were able to acquire a metabolic snapshot and quantify, noninvasively, the microbial loads of food samples accurately and rapidly in 60 s, directly from the sample surface. We believe this approach will aid in the Hazard Analysis Critical Control Point process for the assessment of the microbiological safety of food at the production, processing, manufacturing, packaging, and storage levels.

  10. Determination of quercetins in onion (Allium cepa) using infrared spectroscopy.

    Science.gov (United States)

    Lu, Xiaonan; Ross, Carolyn F; Powers, Joseph R; Rasco, Barbara A

    2011-06-22

    The rapid quantification of flavonoid compounds in onions by attenuated total reflectance (ATR) Fourier transform infrared (FT-IR) spectroscopy combined with multivariate analysis was evaluated as a possible alternative to high-performance liquid chromatography (HPLC) analysis. Quercetin content in onion varieties (yellow, red, and sweet) was quantified using ATR FT-IR (4000 to 400 cm⁻¹) spectroscopy and HPLC methods. Quercetin-3,4'-O-diglucoside (3,4'-Qdg) and quercetin-4'-O-glucoside (4'-Qmg) comprised >80% of the total flavonol content detected in the studied varieties. The quercetin compounds (3,4'-Qdg and 4'-Qmg) and total flavonol conjugates were quantified by HPLC, and results correlated closely with ATR-IR values (R > 0.95). Cross-validated (leave-one-out) partial least-squares regression (PLSR) models successfully predicted concentrations of these quercetins. The standard errors of cross-validation (SECV) of 3,4'-Qdg and 4'-Qmg, total quercetin, and total flavonol contents of onions were 20.43, 21.18, and 21.02 mg/kg fresh weight, respectively. In addition, supervised and unsupervised segregation analyses (principal component analysis, discriminant function analysis, and soft independent modeling of class analogue) were performed to classify onion varieties on the basis of unique infrared spectral features. There was a high degree of segregation (interclass distances > 3.0) for the different types of onion. This study indicated that the IR technique could predict 3,4'-Qdg, 4'-Qmg, total quercetin, and total flavonol contents and has advantages over the traditional HPLC method in providing a valid, efficient, and cost-effective method requiring less sample preparation for the quantification of quercetins in onion.

  11. FT-IR and X-ray spectroscopic investigations of Na-diclofenac-cyclodextrins interactions

    Science.gov (United States)

    Bratu, I.; Astilean, S.; Ionesc, Corina; Indrea, E.; Huvenne, J. P.; Legrand, P.

    1998-01-01

    The association of DCF-Na (the salt of the 2-[(2,6-dichlorophenyl)amino]-phenyl-acetic acid) with β-CD (cyclodextrin) in some therapeutic formulas can contribute to the optimisation of the physico-chemical and pharmaceutical properties of the parent drug. The understanding of the interaction between DCF with β-CD represents the objective of this study. FT-IR spectroscopy is one of the methods which clarify the nature of these interactions in complexes of such type. Therefore the changes in FT-IR spectra of binary dispersed systems DCF/ β-CD in physical mixture and coprecipitate from methanol (molar ratios: 1/1, 1/2, 2/3, 3/4, 7/4) were analysed. The analysis of the broadening of the X-ray powder diffraction line has been applied to investigate the average effective crystallite size, the mean square of the microstrain caused by distortions within β-CD crystallite and the fault probability in the binary dispersed DCF/ β-CD coprecipitate system.

  12. FT-IR, FT-Raman and UV-visible spectra of potassium 3-furoyltrifluoroborate salt

    Science.gov (United States)

    Iramain, Maximiliano A.; Davies, Lilian; Brandán, Silvia Antonia

    2018-04-01

    The potassium 3-furoyltrifluoroborate salt has been experimentally characterized by means of FT-IR, FT-Raman and UV-Visible spectroscopies. Here, the predicted FT-IR, FT-Raman and UV-visible spectra by using theoretical B3LYP/6-31G* and 6-311++G** calculations show very good correlations with the corresponding experimental ones. The solvation energies were predicted by using both levels of calculations. The NBO analyses reveal the high stability of the salt by using the B3LYP/6-31G* level of theory while the AIM studies evidence the ionic characteristics of the salt in both media. The strong blue colour observed on the K atom by using the molecular electrostatic potential mapped suggests that this region act as typical electrophilic site. The gap values have revealed that the salt in gas phase is more reactive than in solution, as was reported in the literature while, the F13⋯H6 interaction together with the Ksbnd O bond observed by the studies of their charges could probably modulate the reactivities of this salt in aqueous solution. The force fields were computed with the SQMFF methodology and the Molvib program to perform the complete vibrational analysis. Then, the 39 vibration normal modes classified as 26 A'+ 13 A″ were completely assigned and their force constants are also reported.

  13. FT-IR microspectroscopy characterization of supports for enzyme immobilization in biosensing applications

    Science.gov (United States)

    Portaccio, M.; Della Ventura, B.; Gabrovska, K.; Marinov, I.; Godjevargova, T.; Mita, D. G.; Lepore, M.

    2010-04-01

    The investigation of materials suitable for enzyme immobilization in biosensing applications has a widespread interest. There are many studies on physico-chemical properties of these materials at macroscopic level but few studies have been devoted to examine and correlate these properties at microscopic level. FT-IR spectroscopy with Micro-Attenuated Total Reflection (Micro-ATR) approach can be extremely useful for understanding a variety of aspects of materials which can be used for optimising immobilization procedures. Moreover, this experimental approach is particularly simple to use (no sample preparation is required) and minimally invasive. Using a Perkin Elmer Spectrum One FT-IR spectrometer equipped with a mercury-cadmium-telluride detector and a micro-ATR element we investigated different materials used for immobilization procedures with various enzymes widely used for biosensing in environmental and clinical applications. In particular, composite membranes constituted by a chemically modified poly-acrylonitrile (PAN) membrane plus layers of tethered chitosan of different molecular weight have been examined. Also silica gel matrices without and with glucose oxidase have been investigated. Spectra have been analysed and the contribution of principal functional groups has been evidenced.

  14. Application potential of ATR-FT/IR molecular spectroscopy in animal nutrition: revelation of protein molecular structures of canola meal and presscake, as affected by heat-processing methods, in relationship with their protein digestive behavior and utilization for dairy cattle.

    Science.gov (United States)

    Theodoridou, Katerina; Yu, Peiqiang

    2013-06-12

    Protein quality relies not only on total protein but also on protein inherent structures. The most commonly occurring protein secondary structures (α-helix and β-sheet) may influence protein quality, nutrient utilization, and digestive behavior. The objectives of this study were to reveal the protein molecular structures of canola meal (yellow and brown) and presscake as affected by the heat-processing methods and to investigate the relationship between structure changes and protein rumen degradations kinetics, estimated protein intestinal digestibility, degraded protein balance, and metabolizable protein. Heat-processing conditions resulted in a higher value for α-helix and β-sheet for brown canola presscake compared to brown canola meal. The multivariate molecular spectral analyses (PCA, CLA) showed that there were significant molecular structural differences in the protein amide I and II fingerprint region (ca. 1700-1480 cm(-1)) between the brown canola meal and presscake. The in situ degradation parameters, amide I and II, and α-helix to β-sheet ratio (R_a_β) were positively correlated with the degradable fraction and the degradation rate. Modeling results showed that α-helix was positively correlated with the truly absorbed rumen synthesized microbial protein in the small intestine when using both the Dutch DVE/OEB system and the NRC-2001 model. Concerning the protein profiles, R_a_β was a better predictor for crude protein (79%) and for neutral detergent insoluble crude protein (68%). In conclusion, ATR-FT/IR molecular spectroscopy may be used to rapidly characterize feed structures at the molecular level and also as a potential predictor of feed functionality, digestive behavior, and nutrient utilization of canola feed.

  15. Total sulfur determination in residues of crude oil distillation using FT-IR/ATR and variable selection methods

    Science.gov (United States)

    Müller, Aline Lima Hermes; Picoloto, Rochele Sogari; Mello, Paola de Azevedo; Ferrão, Marco Flores; dos Santos, Maria de Fátima Pereira; Guimarães, Regina Célia Lourenço; Müller, Edson Irineu; Flores, Erico Marlon Moraes

    2012-04-01

    Total sulfur concentration was determined in atmospheric residue (AR) and vacuum residue (VR) samples obtained from petroleum distillation process by Fourier transform infrared spectroscopy with attenuated total reflectance (FT-IR/ATR) in association with chemometric methods. Calibration and prediction set consisted of 40 and 20 samples, respectively. Calibration models were developed using two variable selection models: interval partial least squares (iPLS) and synergy interval partial least squares (siPLS). Different treatments and pre-processing steps were also evaluated for the development of models. The pre-treatment based on multiplicative scatter correction (MSC) and the mean centered data were selected for models construction. The use of siPLS as variable selection method provided a model with root mean square error of prediction (RMSEP) values significantly better than those obtained by PLS model using all variables. The best model was obtained using siPLS algorithm with spectra divided in 20 intervals and combinations of 3 intervals (911-824, 823-736 and 737-650 cm-1). This model produced a RMSECV of 400 mg kg-1 S and RMSEP of 420 mg kg-1 S, showing a correlation coefficient of 0.990.

  16. Kinetics and evolved gas analysis for pyrolysis of food processing wastes using TGA/MS/FT-IR.

    Science.gov (United States)

    Özsin, Gamzenur; Pütün, Ayşe Eren

    2017-06-01

    The objective of this study was to identify the pyrolysis of different bio-waste produced by food processing industry in a comprehensible manner. For this purpose, pyrolysis behaviors of chestnut shells (CNS), cherry stones (CS) and grape seeds (GS) were investigated by thermogravimetric analysis (TGA) combined with a Fourier-transform infrared (FT-IR) spectrometer and a mass spectrometer (MS). In order to make available theoretical groundwork for biomass pyrolysis, activation energies were calculated with the help of four different model-free kinetic methods. The results are attributed to the complex reaction schemes which imply parallel, competitive and complex reactions during pyrolysis. During pyrolysis, the evolution of volatiles was also characterized by FT-IR and MS. The main evolved gases were determined as H 2 O, CO 2 and hydrocarbons such as CH 4 and temperature dependent profiles of the species were obtained. Copyright © 2017 Elsevier Ltd. All rights reserved.

  17. Ultrafast infrared vibrational spectroscopy

    CERN Document Server

    Fayer, Michael D

    2013-01-01

    The past ten years or so have seen the introduction of multidimensional methods into infrared and optical spectroscopy. The technology of multidimensional spectroscopy is developing rapidly and its applications are spreading to biology and materials science. Edited by a recognized leader in the field and with contributions from top researchers, including experimentalists and theoreticians, this book presents the latest research methods and results and will serve as an excellent resource for other researchers.

  18. Investigation of UV curing reaction of dicyclopentadienyl acrylate by FT-IR

    International Nuclear Information System (INIS)

    Lu Qiting; Hou Yibin

    1999-01-01

    Dicyclopentadienyl acrylate (DCPA) is characterized by low odor, low volatility, high flash point, low toxicity and low shrinkage on cure. Another advantage of DCPA is its insensitiveness to the inhibiting effect of oxygen. DCPA have wide industrial applications. It was used for the preparation of adhesives, UV-curable coatings and polymer concreted). The advantages of DCPA result from its particular structure. There are two unsaturated bonds, one acrylic double bond and one cyclic double bond, in each DCPA molecule. But, few reports on reaction behavior of the two type double bonds were issued up to date. In this paper, reaction behavior of the acrylic and the cyclic double bond of DCPA during and after LTV-curing were investigated by Fourier Transform-Infrared(FT-IR)

  19. Analysis of cosmetic residues on a single human hair by ATR FT-IR microspectroscopy

    Science.gov (United States)

    Pienpinijtham, Prompong; Thammacharoen, Chuchaat; Naranitad, Suwimol; Ekgasit, Sanong

    2018-05-01

    In this work, ATR FT-IR spectra of single human hair and cosmetic residues on hair surface are successfully collected using a homemade dome-shaped Ge μIRE accessary installed on an infrared microscope. By collecting ATR spectra of hairs from the same person, the spectral patterns are identical and superimposed while different spectral features are observed from ATR spectra of hairs collected from different persons. The spectral differences depend on individual hair characteristics, chemical treatments, and cosmetics on hair surface. The "Contact-and-Collect" technique that transfers remarkable materials on the hair surface to the tip of the Ge μIRE enables an identification of cosmetics on a single hair. Moreover, the differences between un-split and split hairs are also studied in this report. These highly specific spectral features can be employed for unique identification or for differentiation of hairs based on the molecular structures of hairs and cosmetics on hairs.

  20. Using synchrotron-based FT-IR microspectroscopy to study erucamide migration in 50-micron-thick bilayer linear low-density polyethylene and polyolefin plastomer films.

    Science.gov (United States)

    Sankhe, Shilpa Y; Hirt, Douglas E

    2003-01-01

    The diffusion of additives in thick (approximately 500 microns) single layer and multilayer films has been characterized using FT-IR microspectroscopy. The objective of this research was to investigate additive migration and concentration profiles in coextruded multilayer films of industrially relevant thicknesses. In particular, the investigation focused on the migration of an erucamide slip agent in 50-micron-thick coextruded bilayer films of linear low-density polyethylene (LLDPE) and a polyolefin plastomer (POP). Erucamide concentration profiles were successfully mapped using synchrotron-based FT-IR microspectroscopy. The synchrotron radiation helped to achieve a higher spatial resolution for the thin films. Meticulous sample preparation was needed to map the thin film samples. Results with FT-IR microspectroscopy showed that the additive-concentration profiles were relatively uniform across the multilayer-film thickness irrespective of the intended initial additive distribution. For example, a bilayer planned for 1 wt % erucamide in an LLDPE layer and no erucamide in a POP layer showed significant additive migration into the POP layer at the extrusion rates used. FT-IR microspectroscopy results also showed that more erucamide migrated to the surface of a POP layer than an LLDPE layer. Attenuated total reflectance (ATR) FT-IR spectroscopy was used to confirm the time-dependent increase of erucamide surface concentration and that the increase was more pronounced at the surface of the POP layers.

  1. 3-Iodobenzaldehyde: XRD, FT-IR, Raman and DFT studies.

    Science.gov (United States)

    Kumar, Chandraju Sadolalu Chidan; Parlak, Cemal; Tursun, Mahir; Fun, Hoong-Kun; Rhyman, Lydia; Ramasami, Ponnadurai; Alswaidan, Ibrahim A; Keşan, Gürkan; Chandraju, Siddegowda; Quah, Ching Kheng

    2015-06-15

    The structure of 3-iodobenzaldehyde (3IB) was characterized by FT-IR, Raman and single-crystal X-ray diffraction techniques. The conformational isomers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 3IB were examined using density functional theory (DFT) method, with the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-311+G(3df,p) basis set for all atoms except for iodine. The LANL2DZ effective core basis set was used for iodine. Potential energy distribution (PED) analysis of normal modes was performed to identify characteristic frequencies. 3IB crystallizes in monoclinic space group P21/c with the O-trans form. There is a good agreement between the theoretically predicted structural parameters, and vibrational frequencies and those obtained experimentally. In order to understand halogen effect, 3-halogenobenzaldehyde [XC6H4CHO; X=F, Cl and Br] was also studied theoretically. The free energy difference between the isomers is small but the rotational barrier is about 8kcal/mol. An atypical behavior of fluorine affecting conformational preference is observed. Copyright © 2015 Elsevier B.V. All rights reserved.

  2. Assessment of genetically modified soybean crops and different cultivars by Fourier transform infrared spectroscopy and chemometric analysis

    Directory of Open Access Journals (Sweden)

    Glaucia Braz Alcantara

    2010-06-01

    Full Text Available This paper describes the potentiality of Fourier transform infrared (FT-IR spectroscopy associated to chemometric analysis for assessment of conventional and genetically modified soybean crops. Recently, genetically modified organisms have been queried about their influence on the environment and their safety as food/feed. In this regard, chemical investigations are ever more required. Thus three different soybean cultivars distributed in transgenic Roundup ReadyTM soybean and theirs conventional counterparts were directly investigated by FT-IR spectroscopy and chemometric analysis. The application of PCA and KNN methods permitted the discrimination and classification of the genetically modified samples from conventional ones when they were separately analysed. The analyses showed the chemical variation according to genetic modification. Furthermore, this methodology was efficient for cultivar grouping and highlights cultivar dependence for discrimination between transgenic and non-transgenic samples. According to this study, FT-IR and chemometrics could be used as a quick, easy and low cost tool to assess the chemical composition variation in genetically modified organisms.

  3. Fourier transform infrared spectroscopy as a metabolite fingerprinting tool for monitoring the phenotypic changes in complex bacterial communities capable of degrading phenol.

    Science.gov (United States)

    Wharfe, Emma S; Jarvis, Roger M; Winder, Catherine L; Whiteley, Andrew S; Goodacre, Royston

    2010-12-01

    The coking process produces great volumes of wastewater contaminated with pollutants such as cyanides, sulfides and phenolics. Chemical and physical remediation of this wastewater removes the majority of these pollutants; however, these processes do not remove phenol and thiocyanate. The removal of these compounds has been effected during bioremediation with activated sludge containing a complex microbial community. In this investigation we acquired activated sludge from an industrial bioreactor capable of degrading phenol. The sludge was incubated in our laboratory and monitored for its ability to degrade phenol over a 48 h period. Multiple samples were taken across the time-course and analysed by Fourier transform infrared (FT-IR) spectroscopy. FT-IR was used as a whole-organism fingerprinting approach to monitor biochemical changes in the bacterial cells during the degradation of phenol. We also investigated the ability of the activated sludge to degrade phenol following extended periods (2-131 days) of storage in the absence of phenol. A reduction was observed in the ability of the microbial community to degrade phenol and this was accompanied by a detectable biochemical change in the FT-IR fingerprint related to cellular phenotype of the microbial community. In the absence of phenol a decrease in thiocyanate vibrations was observed, reflecting the ability of these communities to degrade this substrate. Actively degrading communities showed an additional new band in their FT-IR spectra that could be attributed to phenol degradation products from the ortho- and meta-cleavage of the aromatic ring. This study demonstrates that FT-IR spectroscopy when combined with chemometric analysis is a very powerful high throughput screening approach for assessing the metabolic capability of complex microbial communities. © 2010 Society for Applied Microbiology and Blackwell Publishing Ltd.

  4. Similarity maps and hierarchical clustering for annotating FT-IR spectral images.

    Science.gov (United States)

    Zhong, Qiaoyong; Yang, Chen; Großerüschkamp, Frederik; Kallenbach-Thieltges, Angela; Serocka, Peter; Gerwert, Klaus; Mosig, Axel

    2013-11-20

    Unsupervised segmentation of multi-spectral images plays an important role in annotating infrared microscopic images and is an essential step in label-free spectral histopathology. In this context, diverse clustering approaches have been utilized and evaluated in order to achieve segmentations of Fourier Transform Infrared (FT-IR) microscopic images that agree with histopathological characterization. We introduce so-called interactive similarity maps as an alternative annotation strategy for annotating infrared microscopic images. We demonstrate that segmentations obtained from interactive similarity maps lead to similarly accurate segmentations as segmentations obtained from conventionally used hierarchical clustering approaches. In order to perform this comparison on quantitative grounds, we provide a scheme that allows to identify non-horizontal cuts in dendrograms. This yields a validation scheme for hierarchical clustering approaches commonly used in infrared microscopy. We demonstrate that interactive similarity maps may identify more accurate segmentations than hierarchical clustering based approaches, and thus are a viable and due to their interactive nature attractive alternative to hierarchical clustering. Our validation scheme furthermore shows that performance of hierarchical two-means is comparable to the traditionally used Ward's clustering. As the former is much more efficient in time and memory, our results suggest another less resource demanding alternative for annotating large spectral images.

  5. Application of PCA and SIMCA statistical analysis of FT-IR spectra for the classification and identification of different slag types with environmental origin.

    Science.gov (United States)

    Stumpe, B; Engel, T; Steinweg, B; Marschner, B

    2012-04-03

    In the past, different slag materials were often used for landscaping and construction purposes or simply dumped. Nowadays German environmental laws strictly control the use of slags, but there is still a remaining part of 35% which is uncontrolled dumped in landfills. Since some slags have high heavy metal contents and different slag types have typical chemical and physical properties that will influence the risk potential and other characteristics of the deposits, an identification of the slag types is needed. We developed a FT-IR-based statistical method to identify different slags classes. Slags samples were collected at different sites throughout various cities within the industrial Ruhr area. Then, spectra of 35 samples from four different slags classes, ladle furnace (LF), blast furnace (BF), oxygen furnace steel (OF), and zinc furnace slags (ZF), were determined in the mid-infrared region (4000-400 cm(-1)). The spectra data sets were subject to statistical classification methods for the separation of separate spectral data of different slag classes. Principal component analysis (PCA) models for each slag class were developed and further used for soft independent modeling of class analogy (SIMCA). Precise classification of slag samples into four different slag classes were achieved using two different SIMCA models stepwise. At first, SIMCA 1 was used for classification of ZF as well as OF slags over the total spectral range. If no correct classification was found, then the spectrum was analyzed with SIMCA 2 at reduced wavenumbers for the classification of LF as well as BF spectra. As a result, we provide a time- and cost-efficient method based on FT-IR spectroscopy for processing and identifying large numbers of environmental slag samples.

  6. Development and validation of green method for estimation of clarithromycin in pharmaceutical formulation by transmission fourier transform infrared spectroscopy

    International Nuclear Information System (INIS)

    Mallah, M.A.; Sherazi, S.T.H.; Mahesar, S.A.; Rauf, A.

    2012-01-01

    A rapid, sensitive and environmental friendly analytical method for the direct determination of clarithromycin in tablet formulations through transmission Fourier Transform Infrared (FT-IR) spectroscopy has been successfully developed for routine quality control analysis. This method avoids any sample pretreatment except grinding or use of any solvent as extraction is no more required. Standards and samples were analysed in the form of KBr pellet for recording FT-IR spectra. In the final step, chemometric method was used to filter out unmatched spectral features and the converted and filtered spectra were used to build a calibration model based on partial least square (PLS) using the FT-IR carbonyl region (C=O) from 2965-1662 cm/sup -1/. The excellent correlation coefficient (R2) was achieved (0.9999). This also fulfills the ever increasing demand of pharmaceutical industries for developing sensitive, economical and less time consuming methods for the quantification of Active Pharmaceutical Ingredients (API) while monitoring quality of finished product with total analysis time of less than three minutes. (author)

  7. Thermal and Chemical Characterization of Non-Metallic Materials Using Coupled Thermogravimetric Analysis and Infrared Spectroscopy

    Science.gov (United States)

    Huff, Timothy L.

    2002-01-01

    Thermogravimetric analysis (TGA) is widely employed in the thermal characterization of non-metallic materials, yielding valuable information on decomposition characteristics of a sample over a wide temperature range. However, a potential wealth of chemical information is lost during the process, with the evolving gases generated during thermal decomposition escaping through the exhaust line. Fourier Transform-Infrared spectroscopy (FT-IR) is a powerful analytical technique for determining many chemical constituents while in any material state, in this application, the gas phase. By linking these two techniques, evolving gases generated during the TGA process are directed into an appropriately equipped infrared spectrometer for chemical speciation. Consequently, both thermal decomposition and chemical characterization of a material may be obtained in a single sample run. In practice, a heated transfer line is employed to connect the two instruments while a purge gas stream directs the evolving gases into the FT-IR. The purge gas can be either high purity air or an inert gas such as nitrogen to allow oxidative and pyrolytic processes to be examined, respectively. The FT-IR data is collected realtime, allowing continuous monitoring of chemical compositional changes over the course of thermal decomposition. Using this coupled technique, an array of diverse materials has been examined, including composites, plastics, rubber, fiberglass epoxy resins, polycarbonates, silicones, lubricants and fluorocarbon materials. The benefit of combining these two methodologies is of particular importance in the aerospace community, where newly developing materials have little available data with which to refer. By providing both thermal and chemical data simultaneously, a more definitive and comprehensive characterization of the material is possible. Additionally, this procedure has been found to be a viable screening technique for certain materials, with the generated data useful in

  8. Mid-infrared upconversion spectroscopy

    DEFF Research Database (Denmark)

    Tidemand-Lichtenberg, Peter; Dam, Jeppe Seidelin; Andersen, H. V.

    2016-01-01

    Mid-infrared (MIR) spectroscopy is emerging as an attractive alternative to near-infrared or visible spectroscopy. MIR spectroscopy offers a unique possibility to probe the fundamental absorption bands of a large number of gases as well as the vibrational spectra of complex molecules. In this paper...

  9. Bird sexing by Fourier transform infrared spectroscopy

    Science.gov (United States)

    Steiner, Gerald; Bartels, Thomas; Krautwald-Junghanns, Maria-Elisabeth; Koch, Edmund

    2010-02-01

    Birds are traditionally classified as male or female based on their anatomy and plumage color as judged by the human eye. Knowledge of a bird's gender is important for the veterinary practitioner, the owner and the breeder. The accurate gender determination is essential for proper pairing of birds, and knowing the gender of a bird will allow the veterinarian to rule in or out gender-specific diseases. Several biochemical methods of gender determination have been developed for avian species where otherwise the gender of the birds cannot be determined by their physical appearances or characteristics. In this contribution, we demonstrate that FT-IR spectroscopy is a suitable tool for a quick and objective determination of the bird's gender. The method is based on differences in chromosome size. Male birds have two Z chromosomes and female birds have a W-chromosome and a Z-chromosome. Each Z-chromosome has approx. 75.000.000 bps whereas the W-chromosome has approx. 260.00 bps. This difference can be detected by FT-IR spectroscopy. Spectra were recorded from germ cells obtained from the feather pulp of chicks as well as from the germinal disk of fertilized but non-bred eggs. Significant changes between cells of male and female birds occur in the region of phosphate vibrations around 1080 and 1120 cm-1.

  10. Matrix-isolation and solid state low temperature FT-IR study of 2,3-butanedione (diacetyl)

    OpenAIRE

    Gómez-Zavaglia, Andrea; Fausto, R.

    2003-01-01

    2,3-Butanedione (diacetyl) was studied by matrix-isolation and low temperature solid state FT-IR spectroscopy, supported by molecular orbital calculations undertaken at the DFT(B3LYP) and MP2 levels of theory with the 6-311++G(d,p) basis set. Both in the crystalline phase and in the matrices, the compound exists in the C2h symmetry trans conformation (O=C-C=O dihedral angle of 180°). This form corresponds to the single conformational state predicted by the theoretical calculations for the com...

  11. Lithium-ion battery electrolyte emissions analyzed by coupled thermogravimetric/Fourier-transform infrared spectroscopy

    Science.gov (United States)

    Bertilsson, Simon; Larsson, Fredrik; Furlani, Maurizio; Albinsson, Ingvar; Mellander, Bengt-Erik

    2017-10-01

    In the last few years the use of Li-ion batteries has increased rapidly, powering small as well as large applications, from electronic devices to power storage facilities. The Li-ion battery has, however, several safety issues regarding occasional overheating and subsequent thermal runaway. During such episodes, gas emissions from the electrolyte are of special concern because of their toxicity, flammability and the risk for gas explosion. In this work, the emissions from heated typical electrolyte components as well as from commonly used electrolytes are characterized using FT-IR spectroscopy and FT-IR coupled with thermogravimetric (TG) analysis, when heating up to 650 °C. The study includes the solvents EC, PC, DEC, DMC and EA in various single, binary and ternary mixtures with and without the LiPF6 salt, a commercially available electrolyte, (LP71), containing EC, DEC, DMC and LiPF6 as well as extracted electrolyte from a commercial 6.8 Ah Li-ion cell. Upon thermal heating, emissions of organic compounds and of the toxic decomposition products hydrogen fluoride (HF) and phosphoryl fluoride (POF3) were detected. The electrolyte and its components have also been extensively analyzed by means of infrared spectroscopy for identification purposes.

  12. Multivariate Analysis of Hemicelluloses in Bleached Kraft Pulp Using Infrared Spectroscopy.

    Science.gov (United States)

    Chen, Zhiwen; Hu, Thomas Q; Jang, Ho Fan; Grant, Edward

    2016-12-01

    The hemicellulose composition of a pulp significantly affects its chemical and physical properties and thus represents an important process control variable. However, complicated steps of sample preparation make standard methods for the carbohydrate analysis of pulp samples, such as high performance liquid chromatography (HPLC), expensive and time-consuming. In contrast, pulp analysis by attenuated total internal reflection Fourier transform infrared spectroscopy (ATR FT-IR) requires little sample preparation. Here we show that ATR FT-IR with discrete wavelet transform (DWT) and standard normal variate (SNV) spectral preprocessing offers a convenient means for the qualitative and quantitative analysis of hemicelluloses in bleached kraft pulp and alkaline treated kraft pulp. The pulp samples investigated include bleached softwood kraft pulps, bleached hardwood kraft pulps, and their mixtures, as obtained from Canadian industry mills or blended in a lab, and bleached kraft pulp samples treated with 0-6% NaOH solutions. In the principal component analysis (PCA) of these spectra, we find the potential both to differentiate all pulps on the basis of hemicellulose compositions and to distinguish bleached hardwood pulps by species. Partial least squares (PLS) multivariate analysis gives a 0.442 wt% root mean square errors of prediction (RMSEP) for the prediction of xylan content and 0.233 wt% RMSEP for the prediction of mannan content. These data all support the idea that ATR FT-IR has a great potential to rapidly and accurately predict the content of xylan and mannan for bleached kraft pulps (softwood, hardwood, and their mixtures) in industry. However, the prediction of xylan and mannan concentrations presented a difficulty for pulp samples with modified cellulose crystalline structure. © The Author(s) 2016.

  13. Near-infrared spectroscopy

    Directory of Open Access Journals (Sweden)

    Virendra Jain

    2015-01-01

    Full Text Available Tissue ischaemia can be a significant contributor to increased morbidity and mortality. Conventional oxygenation monitoring modalities measure systemic oxygenation, but regional tissue oxygenation is not monitored. Near-infrared spectroscopy (NIRS is a non-invasive monitor for measuring regional oxygen saturation which provides real-time information. There has been increased interest in the clinical application of NIRS following numerous studies that show improved outcome in various clinical situations especially cardiac surgery. Its use has shown improved neurological outcome and decreased postoperative stay in cardiac surgery. Its usefulness has been investigated in various high risk surgeries such as carotid endarterectomy, thoracic surgeries, paediatric population and has shown promising results. There is however, limited data supporting its role in neurosurgical population. We strongly feel, it might play a key role in future. It has significant advantages over other neuromonitoring modalities, but more technological advances are needed before it can be used more widely into clinical practice.

  14. Investigation of Filtration Membranes from the Dairy Protein Industry for Residual Fouling Using Infrared Spectroscopy and Chemometrics

    DEFF Research Database (Denmark)

    Jensen, Jannie Krog

    the reversible fouling can be removed/cleaned. The aim of this thesis is to investigate the residual fouling that is deposited on ultrafiltration and microfiltration membranes after usage. The membrane surfaces are investigated using infrared spectroscopy with an attenuated reflectance sampling unit...... and this is thesis work highlights the strengths and weaknesses of using infrared spectroscopy to investigate residual fouling on membranes and in particular the challenges with the infrared penetration depth when layering in the samples occurs. Real size production membrane cartridges at different stages of use...... microfiltration membrane cartridges were investigated with Attenuated- Total-Reflection Fourier-Transform-Infrared (ATR FT-IR) to map the residual fouling on both types of cartridges. The height of the characteristic amide peaks from proteins were used to determine the relative concentrations. The first...

  15. Discrimination of different red wine by Fourier-transform infrared and two-dimensional infrared correlation spectroscopy

    Science.gov (United States)

    Zhang, Yan-ling; Chen, Jian-bo; Lei, Yu; Zhou, Qun; Sun, Su-qin; Noda, Isao

    2010-06-01

    Fourier-transform infrared spectroscopy (FT-IR) and two-dimensional infrared (2D IR) correlation spectroscopy were applied to analyze main components of liquid red wine with different sugar contents and volatilization residues of dry red wine from different manufactures. The infrared spectra, second derivative spectra of dry red wine show the typical peaks of alcohol, while the spectra of sweet wine are composed of the peaks of both alcohol and sugar, and the contribution of sugar enhanced as the increase of sugar content. Using principal component analysis (PCA) method, dry and sweet wine can be readily classified. Analysis of the infrared spectra of the volatilization residues of dry red wine samples from five different manufactures indicates that dry red wine may be composed of glycerol, carboxylic acids or esters and carboxyl ate, at the same time, different dry red wine show different characteristic peaks in the second derivative spectra and 2D IR correlation spectra, which can be used to discriminate the different manufactures and evaluate the quality of wine samples. The results suggested that infrared spectroscopy is a direct and effective method for the analysis of principle components of different red wines and discrimination of different red wines.

  16. FT-IR studies on interactions among components in hexanoyl chitosan-based polymer electrolytes

    Science.gov (United States)

    Winie, Tan; Arof, A. K.

    2006-03-01

    Fourier transform infrared (FT-IR) spectroscopic studies have been undertaken to investigate the interactions among components in a system of hexanoyl chitosan-lithium trifluoromethanesulfonate (LiCF 3SO 3)-diethyl carbonate (DEC)/ethylene carbonate (EC). LiCF 3SO 3 interacts with the hexanoyl chitosan to form a hexanoyl chitosan-salt complex that results in the shifting of the N(COR) 2, C dbnd O sbnd NHR and OCOR bands to lower wavenumbers. Interactions between EC and DEC with LiCF 3SO 3 has been noted and discussed. Evidence of interaction between EC and DEC has been obtained experimentally. Studies on polymer-plasticizer spectra suggested that there is no interaction between the polymer host and plasticizers. Competition between plasticizer and polymer on associating with Li + ions was observed from the spectral data for gel polymer electrolytes. The obtained spectroscopic data has been correlated with the conductivity performance of hexanoyl chitosan-based polymer electrolytes.

  17. Analysis of cosmetic residues on a single human hair by ATR FT-IR microspectroscopy.

    Science.gov (United States)

    Pienpinijtham, Prompong; Thammacharoen, Chuchaat; Naranitad, Suwimol; Ekgasit, Sanong

    2018-05-15

    In this work, ATR FT-IR spectra of single human hair and cosmetic residues on hair surface are successfully collected using a homemade dome-shaped Ge μIRE accessary installed on an infrared microscope. By collecting ATR spectra of hairs from the same person, the spectral patterns are identical and superimposed while different spectral features are observed from ATR spectra of hairs collected from different persons. The spectral differences depend on individual hair characteristics, chemical treatments, and cosmetics on hair surface. The "Contact-and-Collect" technique that transfers remarkable materials on the hair surface to the tip of the Ge μIRE enables an identification of cosmetics on a single hair. Moreover, the differences between un-split and split hairs are also studied in this report. These highly specific spectral features can be employed for unique identification or for differentiation of hairs based on the molecular structures of hairs and cosmetics on hairs. Copyright © 2018 Elsevier B.V. All rights reserved.

  18. Rapid Detection of Pesticide Residues in Chinese Herbal Medicines by Fourier Transform Infrared Spectroscopy Coupled with Partial Least Squares Regression

    Directory of Open Access Journals (Sweden)

    Tianming Yang

    2016-01-01

    Full Text Available This paper reports a simple, rapid, and effective method for simultaneous detection of cartap (Ca, thiocyclam (Th, and tebufenozide (Te in Chinese herbal medicines including Radix Angelicae Dahuricae and Liquorices using Fourier transform infrared spectroscopy (FT-IR coupled with partial least squares regression (PLSR. The proposed method can handle the intrinsic interferences of herbal samples; satisfactory average recoveries attained from near-infrared (NIR and mid-infrared (MIR PLSR models were 99.0±10.8 and 100.2±1.0% for Ca, 100.2±6.9 and 99.7±2.5% for Th, and 99.1±6.3 and 99.6±1.0% for Te, respectively. Furthermore, some statistical parameters and figures of merit are fully investigated to evaluate the performance of the two models. It was found that both models could give accurate results and only the performance of MIR-PLSR was slightly better than that of NIR-PLSR in the cases suffering from herbal matrix interferences. In conclusion, FT-IR spectroscopy in combination with PLSR has been demonstrated for its application in rapid screening and quantitative analysis of multipesticide residues in Chinese herbal medicines without physical or chemical separation pretreatment step and any spectral processing, which also implies other potential applications such as food and drug safety, herbal plants quality, and environmental evaluation, due to its advantages of nontoxic and nondestructive analysis.

  19. Identification of the traditional Tibetan medicine "Shaji" and their different extracts through tri-step infrared spectroscopy

    Science.gov (United States)

    Liu, Yue; Li, Jingyi; Fan, Gang; Sun, Suqin; Zhang, Yuxin; Zhang, Yi; Tu, Ya

    2016-11-01

    Hippophae rhamnoides subsp. sinensis Rousi, Hippophae gyantsensis (Rousi) Y. S. Lian, Hippophae neurocarpa S. W. Liu & T. N. He and Hippophae tibetana Schlechtendal are typically used under one name "Shaji", to treat cardiovascular diseases and lung disorders in Tibetan medicine (TM). A complete set of infrared (IR) macro-fingerprints of these four Hippophae species should be characterized and compared simply, accurately, and in detail for identification. In the present study, tri-step IR spectroscopy, which included Fourier transform IR (FT-IR) spectroscopy, second derivative IR (SD-IR) spectroscopy and two-dimensional correlation IR (2D-IR) spectroscopy, was employed to discriminate the four Hippophae species and their corresponding extracts using different solvents. The relevant spectra exhibited the holistic chemical compositions and variations. Flavonoids, fatty acids and sugars were found to be the main chemical components. Characteristic peak positions, intensities and shapes derived from FT-IR, SD-IR and 2D-IR spectra provided valuable information for sample discrimination. Principal component analysis (PCA) of spectral differences was performed to illustrate the objective identification. Results showed that the species and their extracts can be clearly distinguished. Thus, a quick, precise and effective tri-step IR spectroscopy combined with PCA can be applied to identify and discriminate medicinal materials and their extracts in TM research.

  20. Matrix-isolation FT-IR spectra and theoretical study of dimethyl sulfate

    Science.gov (United States)

    Borba, Ana; Gómez-Zavaglia, Andrea; Simões, Pedro N. N. L.; Fausto, Rui

    2005-05-01

    The preferred conformations of dimethyl sulfate and their vibrational spectra were studied by matrix-isolation FT-IR spectroscopy and theoretical methods (DFT and MP2, with basis sets of different sizes, including the quadruple-zeta, aug-cc-pVQZ basis). Conformer GG (of C 2 symmetry and exhibiting O sbnd S sbnd O sbnd C dihedral angles of 74.3°) was found to be the most stable conformer in both the gaseous phase and isolated in argon. Upon annealing of the matrix, the less stable observed conformer (GT; with C 1 symmetry) quickly converts to the GG conformer, with the resulting species being embedded in a matrix-cage which corresponds to the most stable matrix-site for GG form. The highest energy TT conformer, which was assumed to be the most stable conformer in previous studies, is predicted by the calculations to have a relative energy of ca. 10 kJ mol -1 and was not observed in the spectra of the matrix-isolated compound.

  1. Detecting the quality of glycerol monolaurate: a method for using Fourier transform infrared spectroscopy with wavelet transform and modified uninformative variable elimination.

    Science.gov (United States)

    Chen, Xiaojing; Wu, Di; He, Yong; Liu, Shou

    2009-04-06

    Glycerol monolaurate (GML) products contain many impurities, such as lauric acid and glucerol. The GML content is an important quality indicator for GML production. A hybrid variable selection algorithm, which is a combination of wavelet transform (WT) technology and modified uninformative variable eliminate (MUVE) method, was proposed to extract useful information from Fourier transform infrared (FT-IR) transmission spectroscopy for the determination of GML content. FT-IR spectra data were compressed by WT first; the irrelevant variables in the compressed wavelet coefficients were eliminated by MUVE. In the MUVE process, simulated annealing (SA) algorithm was employed to search the optimal cutoff threshold. After the WT-MUVE process, variables for the calibration model were reduced from 7366 to 163. Finally, the retained variables were employed as inputs of partial least squares (PLS) model to build the calibration model. For the prediction set, the correlation coefficient (r) of 0.9910 and root mean square error of prediction (RMSEP) of 4.8617 were obtained. The prediction result was better than the PLS model with full-spectra data. It was indicated that proposed WT-MUVE method could not only make the prediction more accurate, but also make the calibration model more parsimonious. Furthermore, the reconstructed spectra represented the projection of the selected wavelet coefficients into the original domain, affording the chemical interpretation of the predicted results. It is concluded that the FT-IR transmission spectroscopy technique with the proposed method is promising for the fast detection of GML content.

  2. Multivariate Calibration and Model Integrity for Wood Chemistry Using Fourier Transform Infrared Spectroscopy

    Directory of Open Access Journals (Sweden)

    Chengfeng Zhou

    2015-01-01

    Full Text Available This research addressed a rapid method to monitor hardwood chemical composition by applying Fourier transform infrared (FT-IR spectroscopy, with particular interest in model performance for interpretation and prediction. Partial least squares (PLS and principal components regression (PCR were chosen as the primary models for comparison. Standard laboratory chemistry methods were employed on a mixed genus/species hardwood sample set to collect the original data. PLS was found to provide better predictive capability while PCR exhibited a more precise estimate of loading peaks and suggests that PCR is better for model interpretation of key underlying functional groups. Specifically, when PCR was utilized, an error in peak loading of ±15 cm−1 from the true mean was quantified. Application of the first derivative appeared to assist in improving both PCR and PLS loading precision. Research results identified the wavenumbers important in the prediction of extractives, lignin, cellulose, and hemicellulose and further demonstrated the utility in FT-IR for rapid monitoring of wood chemistry.

  3. State of dissolved water in triglycerides as determined by Fourier transform infrared and near infrared spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Kurashige, J. (Ajinomoto Co. Inc., Tokyo (Japan)); Takaoka, K.; Takasago, M.; Taru, Y.; Kobayashi, K. (Musashi Institute of Technology, Tokyo (Japan))

    1991-07-20

    The states of dissolved water in triglycerides (TG) such as tristearin, triolein, trilinolein and trilinolenin were analyzed by Fourier transform infrared (FT-IR) and near infrared (FT-NIR) spectroscopy, and compared with those of water itself. In the case of water, its states were considered to be mainly polymer clusters larger than dimer ones at 20{degree}C, and mostly monomer or dimer clusters at 120{degree}C. In TG, the states varied widely from monomer to polymer clusters at 20{degree}C. The distribution ratios of the water clusters observed in TG depended on the kinds of fatty acids of TG, and the water state was noted to change due to the interaction between unsaturated bonds and dissolved water. Although the states of dissolved water in trilinolein were similar to those of original water at 20{degree}C, the ratio of monomer water decreased and polymer clusters bigger than those in original water increased with an increase in number of unsaturated bonds of TG. 9 refs., 6 figs., 3 tabs.

  4. Infrared monitoring of combustion

    International Nuclear Information System (INIS)

    Bates, S.C.; Morrison, P.W. Jr.; Solomon, P.R.

    1991-01-01

    In this paper, the use of Fourier Transform Infrared (FT-IR) spectroscopy for combustion monitoring is described. A combination of emission, transmission, and reflection FT-IR spectroscopy yields data on the temperature and composition of the gases, surfaces and suspended particles in the combustion environment. Detection sensitivity of such trace exhaust gases as CO, CO 2 , SO 2 , NO x , and unburned hydrocarbons is at the ppm level. Tomographic reconstruction converts line-of-sight measurements into spatially resolved temperature and concentration data. Examples from various combustion processes are used to demonstrate the capabilities of the technique. Industrial measurements are described that have been performed directly in the combustion zone and in the exhaust duct of a large chemical recovery boiler. Other measurements of hot slag show how FT-IR spectroscopy can determine the temperature and optical properties of surfaces. In addition, experiments with water droplets show that transmission FT-IR data yield spectra that characterize particle size and number density

  5. Semiconductor optoelectronic infrared spectroscopy

    International Nuclear Information System (INIS)

    Hollingworth, A.R.

    2001-08-01

    We use spectroscopy to study infrared optoelectronic inter and intraband semiconductor carrier dynamics. The overall aim of this thesis was to study both III-V and Pb chalcogenide material systems in order to show their future potential use in infrared emitters. The effects of bandstructure engineering have been studied in the output characteristics of mid-IR III-V laser diodes to show which processes (defects, radiative, Auger and phonon) dominate and whether non-radiative processes can be suppressed. A new three-beam pump probe experiment was used to investigate interband recombination directly in passive materials. Experiments on PbSe and theory for non-parabolic near-mirror bands and non-degenerate statistics were in good agreement. Comparisons with HgCdTe showed a reduction in the Auger coefficient of 1-2 orders of magnitude in the PbSe. Using Landau confinement to model spatial confinement in quantum dots (QDs) 'phonon bottlenecking' was studied. The results obtained from pump probe and cyclotron resonance saturation measurements showed a clear suppression in the cooling of carriers when Landau level separation was not resonant with LO phonon energy. When a bulk laser diode was placed in a magnetic field to produce a quasi quantum wire device the resulting enhanced differential gain and reduced Auger recombination lowered I th by 30%. This result showed many peaks in the light output which occurred when the LO phonon energy was a multiple of the Landau level separation. This showed for the first time evidence of the phonon bottleneck in a working laser device. A new technique called time resolved optically detected cyclotron resonance, was used as a precursor to finding the carrier dynamics within a spatially confined quantum dot. By moving to the case of a spatial QD using an optically detected intraband resonance it was possible to measure the energy separation interband levels and conduction and valence sublevels within the dot simultaneously. Furthermore

  6. Transient Infrared Emission Spectroscopy

    Science.gov (United States)

    Jones, Roger W.; McClelland, John F.

    1989-12-01

    Transient Infrared Emission Spectroscopy (TIRES) is a new technique that reduces the occurrence of self-absorption in optically thick solid samples so that analytically useful emission spectra may be observed. Conventional emission spectroscopy, in which the sample is held at an elevated, uniform temperature, is practical only for optically thin samples. In thick samples the emission from deep layers of the material is partially absorbed by overlying layers.1 This self-absorption results in emission spectra from most optically thick samples that closely resemble black-body spectra. The characteristic discrete emission bands are severely truncated and altered in shape. TIRES bypasses this difficulty by using a laser to heat only an optically thin surface layer. The increased temperature of the layer is transient since the layer will rapidly cool and thicken by thermal diffusion; hence the emission collection must be correlated with the laser heating. TIRES may be done with both pulsed and cw lasers.2,3 When a pulsed laser is used, the spectrometer sampling must be synchronized with the laser pulsing so that only emission during and immediately after each laser pulse is observed.3 If a cw laser is used, the sample must move rapidly through the beam. The hot, transient layer is then in the beam track on the sample at and immediately behind the beam position, so the spectrometer field of view must be limited to this region near the beam position.2 How much self-absorption the observed emission suffers depends on how thick the heated layer has grown by thermal diffusion when the spectrometer samples the emission. Use of a pulsed laser synchronized with the spectrometer sampling readily permits reduction of the time available for heat diffusion to about 100 acs .3 When a cw laser is used, the heat-diffusion time is controlled by how small the spectrometer field of view is and by how rapidly the sample moves past within this field. Both a very small field of view and a

  7. Identification and Quantification of Microplastics in Wastewater Using Focal Plane Array-Based Reflectance Micro-FT-IR Imaging.

    Science.gov (United States)

    Tagg, Alexander S; Sapp, Melanie; Harrison, Jesse P; Ojeda, Jesús J

    2015-06-16

    Microplastics (microplastics in these matrices has not been investigated. Although efficient methods for the analysis of microplastics in sediment samples and marine organisms have been published, no methods have been developed for detecting these pollutants within organic-rich wastewater samples. In addition, there is no standardized method for analyzing microplastics isolated from environmental samples. In many cases, part of the identification protocol relies on visual selection before analysis, which is open to bias. In order to address this, a new method for the analysis of microplastics in wastewater was developed. A pretreatment step using 30% hydrogen peroxide (H2O2) was employed to remove biogenic material, and focal plane array (FPA)-based reflectance micro-Fourier-transform (FT-IR) imaging was shown to successfully image and identify different microplastic types (polyethylene, polypropylene, nylon-6, polyvinyl chloride, polystyrene). Microplastic-spiked wastewater samples were used to validate the methodology, resulting in a robust protocol which was nonselective and reproducible (the overall success identification rate was 98.33%). The use of FPA-based micro-FT-IR spectroscopy also provides a considerable reduction in analysis time compared with previous methods, since samples that could take several days to be mapped using a single-element detector can now be imaged in less than 9 h (circular filter with a diameter of 47 mm). This method for identifying and quantifying microplastics in wastewater is likely to provide an essential tool for further research into the pathways by which microplastics enter the environment.

  8. DFT, FT-IR, FT-Raman and vibrational studies of 3-methoxyphenyl boronic acid

    Science.gov (United States)

    Patil, N. R.; Hiremath, Sudhir M.; Hiremath, C. S.

    2018-05-01

    The aim of this work is to study the possible stable, geometrical molecular structure, experimental and theoretical FT-IR and FT-Raman spectroscopic methods of 3-Methoxyphenyl boronic acid (3MPBA). FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm-1 and 40000-50 cm-1 respectively. The optimized geometric structure and vibrational wavenumbers of the title compound were searched by B3LYP hybrid density functional theory method with 6-311++G (d, p) basis set. The Selectedexperimentalbandswereassignedandcharacterizedonthebasisofthescaledtheoreticalwavenumbersby their potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. Finally, the predicted calculation results were applied to simulated FT-IR and FT-Raman spectra of the title compound, which show agreement with the observed spectra. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.

  9. FT-IR spectrum of grape seed oil and quantum models of fatty acids triglycerides

    Science.gov (United States)

    Berezin, K. V.; Antonova, E. M.; Shagautdinova, I. T.; Chernavina, M. L.; Dvoretskiy, K. N.; Grechukhina, O. N.; Vasilyeva, L. M.; Rybakov, A. V.; Likhter, A. M.

    2018-04-01

    FT-IR spectra of grape seed oil and glycerol were registered in the 650-4000 cm-1 range. Molecular models of glycerol and some fatty acids that compose the oil under study - linoleic, oleic, palmitic and stearic acids - as well as their triglycerides were developed within B3LYP/6-31G(d) density functional model. A vibrating FT-IR spectrum of grape seed oil was modeled on the basis of calculated values of vibrating wave numbers and IR intensities of the fatty acids triglycerides and with regard to their percentage. Triglyceride spectral bands that were formed by glycerol linkage vibrations were revealed. It was identified that triglycerol linkage has a small impact on the structure of fatty acids and, consequently, on vibrating wave numbers. The conducted molecular modeling became a basis for theoretical interpretation on 10 experimentally observed absorption bands in FT-IR spectrum of grape seed oil.

  10. Tianeptine, olanzapine and fluoxetine show similar restoring effects on stress induced molecular changes in mice brain: An FT-IR study

    Science.gov (United States)

    Türker-Kaya, Sevgi; Mutlu, Oğuz; Çelikyurt, İpek K.; Akar, Furuzan; Ulak, Güner

    2016-05-01

    Chronic stress which can cause a variety of disorders and illness ranging from metabolic and cardiovascular to mental leads to alterations in content, structure and dynamics of biomolecules in brain. The determination of stress-induced changes along with the effects of antidepressant treatment on these parameters might bring about more effective therapeutic strategies. In the present study, we investigated unpredictable chronic mild stress (UCMS)-induced changes in biomolecules in mouse brain and the restoring effects of tianeptine (TIA), olanzapine (OLZ) and fluoxetine (FLX) on these variations, by Fourier transform infrared (FT-IR) spectroscopy. The results revealed that chronic stress causes different membrane packing and an increase in lipid peroxidation, membrane fluidity. A significant increment for lipid/protein, Cdbnd O/lipid, CH3/lipid, CH2/lipid, PO-2/lipid, COO-/lipid and RNA/protein ratios but a significant decrease for lipid/protein ratios were also obtained. Additionally, altered protein secondary structure components were estimated, such as increment in random coils and beta structures. The administration of TIA, OLZ and FLX drugs restored these stress-induced variations except for alterations in protein structure and RNA/protein ratio. This may suggest that these drugs have similar restoring effects on the consequences of stress activity in brain, in spite of the differences in their action mechanisms. All findings might have importance in understanding molecular mechanisms underlying chronic stress and contribute to studies aimed for drug development.

  11. Differentiation of different mixed Listeria strains and also acid-injured, heat-injured, and repaired cells of Listeria monocytogenes using fourier transform infrared spectroscopy.

    Science.gov (United States)

    Nyarko, Esmond; Donnelly, Catherine

    2015-03-01

    Fourier transform infrared (FT-IR) spectroscopy was used to differentiate mixed strains of Listeria monocytogenes and mixed strains of L. monocytogenes and Listeria innocua. FT-IR spectroscopy was also applied to investigate the hypothesis that heat-injured and acid-injured cells would return to their original physiological integrity following repair. Thin smears of cells on infrared slides were prepared from cultures for mixed strains of L. monocytogenes, mixed strains of L. monocytogenes and L. innocua, and each individual strain. Heat-injured and acid-injured cells were prepared by exposing harvested cells of L. monocytogenes strain R2-764 to a temperature of 56 ± 0.2°C for 10 min or lactic acid at pH 3 for 60 min, respectively. Cellular repair involved incubating aliquots of acid-injured and heat-injured cells separately in Trypticase soy broth supplemented with 0.6% yeast extract for 22 to 24 h; bacterial thin smears on infrared slides were prepared for each treatment. Spectral collection was done using 250 scans at a resolution of 4 cm(-1) in the mid-infrared wavelength region. Application of multivariate discriminant analysis to the wavelength region from 1,800 to 900 cm(-1) separated the individual L. monocytogenes strains. Mixed strains of L. monocytogenes and L. monocytogenes cocultured with L. innocua were successfully differentiated from the individual strains when the discriminant analysis was applied. Different mixed strains of L. monocytogenes were also successfully separated when the discriminant analysis was applied. A data set for injury and repair analysis resulted in the separation of acid-injured, heat-injured, and intact cells; repaired cells clustered closer to intact cells when the discriminant analysis (1,800 to 600 cm(-1)) was applied. FT-IR spectroscopy can be used for the rapid source tracking of L. monocytogenes strains because it can differentiate between different mixed strains and individual strains of the pathogen.

  12. Simultaneous formation and detection of the reaction product of solid-state aspartame sweetener by FT-IR/DSC microscopic system.

    Science.gov (United States)

    Lin, S Y; Cheng, Y D

    2000-10-01

    The solid-state stability of aspartame hemihydrate (APM) sweetener during thermal treatment is important information for the food industry. The present study uses the novel technique of Fourier transform infrared microspectroscopy equipped with differential scanning calorimetry (FT-IR/DSC microscopic system) to accelerate and determine simultaneously the thermal-dependent impurity formation of solid-state APM. The results indicate a dramatic change in IR spectra from 50, 110 or 153 degrees C, which was respectively attributed to the onset temperature of water evaporation, dehydration and cyclization processes. It is suggested that the processes of dehydration and intramolecular cyclization occurred in the solid-state APM during the heating process. As an impurity, 3-carboxymethyl-6-benzyl-2,5-diketopiperazine (DKP) degraded from solid state APM via intramolecular cyclization and liberation of methanol. This was evidenced by this novel FT-IR/DSC microscopic system in a one-step procedure.

  13. Spectral Mining for Discriminating Blood Origins in the Presence of Substrate Interference via Attenuated Total Reflection Fourier Transform Infrared Spectroscopy: Postmortem or Antemortem Blood?

    Science.gov (United States)

    Takamura, Ayari; Watanabe, Ken; Akutsu, Tomoko; Ikegaya, Hiroshi; Ozawa, Takeaki

    2017-09-19

    Often in criminal investigations, discrimination of types of body fluid evidence is crucially important to ascertain how a crime was committed. Compared to current methods using biochemical techniques, vibrational spectroscopic approaches can provide versatile applicability to identify various body fluid types without sample invasion. However, their applicability is limited to pure body fluid samples because important signals from body fluids incorporated in a substrate are affected strongly by interference from substrate signals. Herein, we describe a novel approach to recover body fluid signals that are embedded in strong substrate interferences using attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy and an innovative multivariate spectral processing. This technique supported detection of covert features of body fluid signals, and then identified origins of body fluid stains on substrates. We discriminated between ATR FT-IR spectra of postmortem blood (PB) and those of antemortem blood (AB) by creating a multivariate statistics model. From ATR FT-IR spectra of PB and AB stains on interfering substrates (polyester, cotton, and denim), blood-originated signals were extracted by a weighted linear regression approach we developed originally using principal components of both blood and substrate spectra. The blood-originated signals were finally classified by the discriminant model, demonstrating high discriminant accuracy. The present method can identify body fluid evidence independently of the substrate type, which is expected to promote the application of vibrational spectroscopic techniques in forensic body fluid analysis.

  14. Characterization of process-induced damage in Cu/low-k interconnect structure by microscopic infrared spectroscopy with polarized infrared light

    Energy Technology Data Exchange (ETDEWEB)

    Seki, Hirofumi, E-mail: Hirofumi-Seki@trc.toray.co.jp; Hashimoto, Hideki [Toray Research Center, Inc., 3-3-7 Sonoyama, Otsu, Shiga 520-8567 (Japan); Ozaki, Yukihiro [Department of Chemistry, School of Science and Technology, Kwansei Gakuin University, 2-1, Gakuen, Sanda, Hyogo 669-1337 (Japan)

    2016-09-07

    Microscopic Fourier-transform infrared (FT-IR) spectra are measured for a Cu/low-k interconnect structure using polarized IR light for different widths of low-k spaces and Cu lines, and for different heights of Cu lines, on Si substrates. Although the widths of the Cu line and the low-k space are 70 nm each, considerably smaller than the wavelength of the IR light, the FT-IR spectra of the low-k film were obtained for the Cu/low-k interconnect structure. A suitable method was established for measuring the process-induced damage in a low-k film that was not detected by the TEM-EELS (Transmission Electron Microscope-Electron Energy-Loss Spectroscopy) using microscopic IR polarized light. Based on the IR results, it was presumed that the FT-IR spectra mainly reflect the structural changes in the sidewalls of the low-k films for Cu/low-k interconnect structures, and the mechanism of generating process-induced damage involves the generation of Si-OH groups in the low-k film when the Si-CH{sub 3} bonds break during the fabrication processes. The Si-OH groups attract moisture and the OH peak intensity increases. It was concluded that the increase in the OH groups in the low-k film is a sensitive indicator of low-k damage. We achieved the characterization of the process-induced damage that was not detected by the TEM-EELS and speculated that the proposed method is applicable to interconnects with line and space widths of 70 nm/70 nm and on shorter scales of leading edge devices. The location of process-induced damage and its mechanism for the Cu/low-k interconnect structure were revealed via the measurement method.

  15. Application of second derivative spectroscopy for increasing molecular specificity of Fourier transform infrared spectroscopic imaging of articular cartilage.

    Science.gov (United States)

    Rieppo, L; Saarakkala, S; Närhi, T; Helminen, H J; Jurvelin, J S; Rieppo, J

    2012-05-01

    Fourier transform infrared (FT-IR) spectroscopic imaging is a promising method that enables the analysis of spatial distribution of biochemical components within histological sections. However, analysis of FT-IR spectroscopic data is complicated since absorption peaks often overlap with each other. Second derivative spectroscopy is a technique which enhances the separation of overlapping peaks. The objective of this study was to evaluate the specificity of the second derivative peaks for the main tissue components of articular cartilage (AC), i.e., collagen and proteoglycans (PGs). Histological bovine AC sections were measured before and after enzymatic removal of PGs. Both formalin-fixed sections (n = 10) and cryosections (n = 6) were investigated. Relative changes in the second derivative peak heights caused by the removal of PGs were calculated for both sample groups. The results showed that numerous peaks, e.g., peaks located at 1202 cm(-1) and 1336 cm(-1), altered less than 5% in the experiment. These peaks were assumed to be specific for collagen. In contrast, two peaks located at 1064 cm(-1) and 1376 cm(-1) were seen to alter notably, approximately 50% or more. These peaks were regarded to be specific for PGs. The changes were greater in cryosections than formalin-fixed sections. The results of this study suggest that the second derivative spectroscopy offers a practical and more specific method than routinely used absorption spectrum analysis methods to obtain compositional information on AC with FT-IR spectroscopic imaging. Copyright © 2012 Osteoarthritis Research Society International. Published by Elsevier Ltd. All rights reserved.

  16. Detection of Gastric Cancer with Fourier Transform Infrared Spectroscopy and Support Vector Machine Classification

    Directory of Open Access Journals (Sweden)

    Qingbo Li

    2013-01-01

    Full Text Available Early diagnosis and early medical treatments are the keys to save the patients' lives and improve the living quality. Fourier transform infrared (FT-IR spectroscopy can distinguish malignant from normal tissues at the molecular level. In this paper, programs were made with pattern recognition method to classify unknown samples. Spectral data were pretreated by using smoothing and standard normal variate (SNV methods. Leave-one-out cross validation was used to evaluate the discrimination result of support vector machine (SVM method. A total of 54 gastric tissue samples were employed in this study, including 24 cases of normal tissue samples and 30 cases of cancerous tissue samples. The discrimination results of SVM method showed the sensitivity with 100%, specificity with 83.3%, and total discrimination accuracy with 92.2%.

  17. Study on Europium-Doped Hydroxyapatite Nanoparticles by Fourier Transform Infrared Spectroscopy and Their Antimicrobial Properties

    Directory of Open Access Journals (Sweden)

    Simona-Liliana Iconaru

    2013-01-01

    Full Text Available Fourier transform infrared spectroscopy (FT-IR analysis was conducted on europium-doped hydroxyapatite, Ca10-xEux(PO46(OH2 nanocrystalline powders (Eu:HAp with 0≤xEu≤0.2. Antimicrobial studies were also performed for the first time on Eu:HAp. The antimicrobial properties of Eu:HAp nanoparticles with 0≤xEu≤0.2 on Gram-negative (E. coli ATCC 25922, Pseudomonas aeruginosa 1397 and Gram-positive (Staphylococcus aureus 0364, Enterococcus faecalis ATCC 29212 bacteria systems and a species of fungus (Candida albicans ATCC 10231 were reported. Our study demonstrates that the antimicrobial activity of Eu:HAp nanoparticles is dependent on the europium concentration.

  18. Analysis and identification of two similar traditional Chinese medicines by using a three-stage infrared spectroscopy: Ligusticum chuanxiong, Angelica sinensis and their different extracts

    Science.gov (United States)

    Xiang, Li; Wang, Jingjuan; Zhang, Guijun; Rong, Lixin; Wu, Haozhong; Sun, Suqin; Guo, Yizhen; Yang, Yanfang; Lu, Lina; Qu, Lei

    2016-11-01

    Rhizoma Chuanxiong (CX) and Radix Angelica sinensis (DG) are very important Traditional Chinese Medicine (TCM) and usually used in clinic. They both are from the Umbelliferae family, and have almost similar chemical constituents with each other. It is complicated, time-consuming and laborious to discriminate them by using the chromatographic methods such as high performance liquid chromatography (HPLC) and gas chromatography (GC). Therefore, to find a fast, applicable and effective identification method for two herbs is urged in quality research of TCM. In this paper, by using a three-stage infrared spectroscopy (Fourier transform infrared spectroscopy (FT-IR), the second derivative infrared spectroscopy (SD-IR) and two-dimensional correlation infrared spectroscopy (2D-IR)), we analyzed and discriminated CX, DG and their different extracts (aqueous extract, alcoholic extract and petroleum ether extract). In FT-IR, all the CX and DG samples' spectra seemed similar, but they had their own unique macroscopic fingerprints to identify. Through comparing with the spectra of sucrose and the similarity calculation, we found the content of sucrose in DG raw materials was higher than in CX raw materials. The significant differences in alcoholic extract appeared that in CX alcoholic extract, the peaks at 1743 cm-1 was obviously stronger than the peak at same position in DG alcoholic extract. Besides in petroleum ether extract, we concluded CX contained much more ligustilide than DG by the similarity calculation. With the function of SD-IR, some tiny differences were amplified and overlapped peaks were also unfolded in FT-IR. In the range of 1100-1175 cm-1, there were six peaks in the SD-IR spectra of DG and the intensity, shape and location of those six peaks were similar to that of sucrose, while only two peaks could be observed in that of CX and those two peaks were totally different from sucrose in shape and relative intensity. This result was consistent with that of the

  19. Infrared diode laser spectroscopy

    Czech Academy of Sciences Publication Activity Database

    Civiš, Svatopluk; Cihelka, Jaroslav; Matulková, Irena

    2010-01-01

    Roč. 18, č. 4 (2010), s. 408-420 ISSN 1230-3402 R&D Projects: GA AV ČR IAA400400705 Institutional research plan: CEZ:AV0Z40400503 Keywords : FTIR spectroscopy * absorption spectroscopy * laser diodes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.027, year: 2010

  20. Chemometric analysis of attenuated total reflectance infrared spectra of Proteus mirabilis strains with defined structures of LPS.

    Science.gov (United States)

    Zarnowiec, Paulina; Mizera, Andrzej; Chrapek, Magdalena; Urbaniak, Mariusz; Kaca, Wieslaw

    2016-07-01

    Proteus spp. strains are some of the most important pathogens associated with complicated urinary tract infections and bacteremia affecting patients with immunodeficiency and long-term urinary catheterization. For epidemiological purposes, various molecular typing methods have been developed for this pathogen. However, these methods are labor intensive and time consuming. We evaluated a new method of differentiation between strains. A collection of Proteus spp. strains was analyzed by attenuated total reflectance Fourier transform infrared (ATR FT-IR) spectroscopy in the mid-infrared region. ATR FT-IR spectroscopy used in conjunction with a diamond ATR accessory directly produced the biochemical profile of the surface chemistry of bacteria. We conclude that a combination of ATR FT-IR spectroscopy and mathematical modeling provides a fast and reliable alternative for discrimination between Proteus isolates, contributing to epidemiological research. © The Author(s) 2016.

  1. THE SULFONATION STUDY OF REACTION MECHANISM ON PAPAVERINE ALKALOID BY GC-MS AND FT-IR

    Directory of Open Access Journals (Sweden)

    I Made Sudarma

    2010-06-01

    Full Text Available The aim of this research was to prove theoretical mechanism reaction on the sulfonation of papaverine alkaloid and the result could be used as a reference on the transformation of these alkaloid to the other derivatives. Theoriticaly sulfonation of papaverine (1 by HO-SO2Cl could produced papaverine sulfonyl chloride (1a. The formation of this product was analyzed by analytical thin layer chromatography GC-MS, and FT-IR. These analysis showed the formation of product (1a more favorable than the other. Tlc showed product (1a less polar than papaverine, and supported by GC-MS and infrared which showed molecular ion at m/z 412 due to the presence of -SO2Cl and vibration at 1153,4 dan 1265,2 Cm-1 due to absorption of sulfonyl group.   Keywords: reaction mechanism, sulfonation, papaverine alkaloid.

  2. FT-IR, FT-Raman, and DFT computational studies of melaminium nitrate molecular-ionic crystal

    Science.gov (United States)

    Tanak, Hasan; Marchewka, Mariusz K.

    2013-02-01

    The experimental and theoretical vibrational spectra of melaminium nitrate were studied. The Raman and infrared (FT-IR) spectra of the melaminium nitrate and its deuterated analogue were recorded in the solid phase. Molecular geometry and vibrational frequency values of melaminium nitrate in the electronic ground state were calculated using the density functional method (B3LYP) with the 6-31++G(d,p) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequency values show good agreement with experimental values. The NBO analysis reveals that the N-H···O and N-H···N intermolecular interactions significantly influence crystal packing in this molecule.

  3. Caracterização de um pré-impregnado aeronáutico por FT-IR e análise térmica Characterization of pre-impregnated of epoxy resin/carbon fiber

    Directory of Open Access Journals (Sweden)

    Vanesa C. G. M. Ferrari

    2012-01-01

    Full Text Available Este trabalho consiste na caracterização de um pré-impregnado ("prepreg" de resina epoxídica/fibra de carbono, usando-se espectroscopia no infravermelho com transformada de Fourier (FT-IR, análise termogravimétrica (TG, calorimetria exploratória diferencial (DSC e análise térmica dinâmico-mecânica (DMTA. A análise por FT-IR foi realizada nos modos de transmissão (pastilha de KBr, pirólise em bico de Bunsen e controlada e detecção fotoacústica (PAS. Os espectros de FT-IR de transmissão revelaram a presença de resina epoxídica, grupos ciano, amínicos e bisfenol A, que possibilitaram identificar o provável agente de cura:a cianoguanidina (ou dicianodiamida do sistema epoxídico. Os espectros de FT-IR/PAS permitiram acompanhar as alterações espectrométricas causadas pela cura. A análise térmica auxiliou na observação e compreensão dos eventos durante o processo de cura, etapas de gelificação e vitrificação, e da influência destas nas temperaturas de transição vítrea (Tg do material curado e na escolha do intervalo de temperatura de cura, que é um dos parâmetros mais importantes do processo produtivo.This work explores the characterization of pre-impregnated ("prepreg" materials made with an epoxy resin/carbon fiber, using FT-IR spectroscopy, thermogravimetry (TG, differential scanning calorimetry (DSC and dynamic mechanical thermal analysis (DMTA. FT-IR spectroscopy was used in the transmission mode (KBr pellets, pyrolysis without control and controlled pyrolysis and photoacoustic detection (FT-IR/PAS. The transmission FT-IR spectra revealed the presence of epoxy resin, cyano groups, amine and bisphenol A, which allowed us to identify the probable agent of cure: cyanoguanidine (or DCD. With FT-IR/PAS it was possible to monitor spectrometric changes caused by curing. The thermal analysis assisted in observing and understanding events during the curing process, including the gelation and vitrification steps. It

  4. Evaluation of Fungal Deterioration in Liquidambar orientalis Mill. heartwood by FT-IR and light microscopy.

    Science.gov (United States)

    Nural Yilgor; Dilek Dogu; Roderquita Moore; Evren Terzi; S. Nami Kartal

    2013-01-01

    The chemical and morphological changes in heartwood specimens of Liquidambar orientalis Mill. caused by the white-rot fungus Trametes versicolor and the brown-rot fungi Tyromyces palustris and Gloeophyllum trabeum were studied by wet chemistry, FT-IR, GC-MS analyses, and photo-...

  5. Comparative FT-Raman, FT-IR and colour shifts spectroscopic evaluation of gamma irradiated experimental models of oil paintings

    International Nuclear Information System (INIS)

    Manca, M.M.; Virgolici, M.; Cutrubinis, M.; Moise, I.V.; Ponta, C.C.; Negut, C.D.; Stanculescu, I.R.; Bucharest University

    2011-01-01

    Complete text of publication follows. The present study follows the changes of gamma irradiated historic pigments and experimental models of oil paintings with non-destructive and non-contact spectroscopic analytical techniques which are the only ones accepted by the conservators/restorers community. Molecular structure characterization was performed by FT-IR / Raman spectroscopy using a Bruker Vertex 70 class equipped with two mobile probes: a MIR fibre module for MIR probes (with LN2 cooled detector) and a Raman RAM II module (LN2 Ge detector) with a RAMPROBE fibre. Colour was measured by a portable reflectance spectrophotometer (Miniscan XE Plus, HunterLab) in diffuse/8 deg geometry with a beam diameter of 4 mm and specular component included. Correlations between colour shifts and changes in molecular structure induced by gamma irradiation were further investigated.

  6. Photographic infrared spectroscopy and near infrared photometry of Be stars

    International Nuclear Information System (INIS)

    Swings, J.P.

    1976-01-01

    Two topics are tackled in this presentation: spectroscopy and photometry. The following definitions are chosen: photographic infrared spectroscopy (wavelengths Hα<=lambda<1.2 μ); near infrared photometry (wavebands: 1.6 μ<=lambda<=20 μ). Near infrared spectroscopy and photometry of classical and peculiar Be stars are discussed and some future developments in the field are outlined. (Auth.)

  7. Characterisation of 1,3-diammonium propylselenate monohydrate by XRD, FT-IR, FT-Raman, DSC and DFT studies

    Science.gov (United States)

    Thirunarayanan, S.; Arjunan, V.; Marchewka, M. K.; Mohan, S.; Atalay, Yusuf

    2016-03-01

    The crystals of 1,3-diammonium propylselenate monohydrate (DAPS) were prepared and characterised X-ray diffraction (XRD), FT-IR, FT-Raman spectroscopy, and DFT/B3LYP methods. It comprises protonated propyl ammonium moieties (diammonium propyl cations), selenate anions and water molecule which are held together by a number of hydrogen bonds and form infinite chains. The XRD data confirm the transfer of two protons from selenic acid to 1,3-diaminopropane molecule. The DAPS complex is stabilised by the presence of O-H···O and N-H···O hydrogen bonds and the electrostatic interactions as well. The N···O and O···O bond distances are 2.82-2.91 and 2.77 Å, respectively. The FT-IR and FT-Raman spectra of 1,3-diammonium propyl selenate monohydrate are recorded and the complete vibrational assignments have been discussed. The geometry is optimised by B3LYP method using 6-311G, 6-311+G and 6-311+G* basis sets and the energy, structural parameters, vibrational frequencies, IR and Raman intensities are determined. Differential scanning colorimetry (DSC) data were also presented to analyse the possibility of the phase transition. Complete natural bonding orbital (NBO) analysis is carried out to analyse the intramolecular electronic interactions and their stabilisation energies. The electrostatic potential of the complex lies in the range +1.902e × 10-2 to -1.902e × 10-2. The limits of total electron density of the complex is +8.43e × 10-2 to -8.43e × 10-2.

  8. Rapid and simple determination of polyphyllin I, II, VI, and VII in different harvest times of cultivated Paris polyphylla Smith var. yunnanensis (Franch.) Hand.-Mazz by UPLC-MS/MS and FT-IR.

    Science.gov (United States)

    Wu, Zhe; Zhang, Ji; Xu, Furong; Wang, Yuanzhong; Zhang, Jinyu

    2017-01-01

    Paris Polyphylla Smith var. yunnanensis (Franch.) Hand.-Mazz ("Dian Chonglou" in Chinese) is a famous herbal medicine in China, which is usually well known for activities of anti-cancer, hemolysis, and cytotoxicity. In this study, Fourier transform infrared (FT-IR) spectroscopy coupled with principal component analysis (PCA) and partial least-squares regression (PLSR) was applied to discriminate samples of P. polyphylla var. yunnanensis harvested in different years and determine the content of polyphyllin I, II, VI, and VII in P. polyphylla var. yunnanensis. Meanwhile, ultra performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) was used to study the dynamic changes of P. polyphylla var. yunnanensis harvested in different years (4, 5, 7, 8, 9, 12, and 13 years old). According to the UPLC-MS/MS result, the optimum harvest time of P. polyphylla var. yunnanensis is 8 years, due to the highest yield of four active components. By the PCA model, P. polyphylla var. yunnanensis could be exactly discriminated, except that two 8-year-old samples were misclassified as 9-year-old samples. For the prediction of polyphyllin I, II, VI, and VII, the quantitative results are satisfactory, with a high value for the determination coefficient (R 2 ) and low values for the root-mean-square error of estimation (RMSEE), root-mean-square error of cross-validation (RMSECV), and root-mean-square error of prediction (RMSEP). In conclusion, FT-IR combined with chemometrics is a promising method to accurately discriminate samples of P. polyphylla var. yunnanensis harvested in different years and determine the content of polyphyllin I, II, VI, and VII in P. polyphylla var. yunnanensis.

  9. Prediction of the lifetime of nitrile-butadiene rubber by FT-IR.

    Science.gov (United States)

    Kawashima, Tetsuya; Ogawa, Toshio

    2005-12-01

    A quantitative measurement method with FT-IR was proposed for a thermal degradation analysis of nitrile-butadiene rubber (NBR). An NBR film was prepared as a model sample on a barium fluoride (BaF2) crystal plate, which was subjected to a heat treatment. The absorbances of various functional groups were measured directly by FT-IR after thermal degradation at high temperatures. By measuring the absorbances, it was possible to readily determine quantitatively each of the functional groups after the degradation of NBR. By assuming that the NBR lifetime was the point at which the absorbance of a carbon-carbon double bond reaches 45% of that prior to thermal treatment, a method for predicting the lifetime of NBR heated below 150 degrees C was proposed, by using an Arrhenius plot of the heating time versus heating temperature.

  10. Application of FT-IR Classification Method in Silica-Plant Extracts Composites Quality Testing

    Science.gov (United States)

    Bicu, A.; Drumea, V.; Mihaiescu, D. E.; Purcareanu, B.; Florea, M. A.; Trică, B.; Vasilievici, G.; Draga, S.; Buse, E.; Olariu, L.

    2018-06-01

    Our present work is concerned with the validation and quality testing efforts of mesoporous silica - plant extracts composites, in order to sustain the standardization process of plant-based pharmaceutical products. The synthesis of the silica support were performed by using a TEOS based synthetic route and CTAB as a template, at room temperature and normal pressure. The silica support was analyzed by advanced characterization methods (SEM, TEM, BET, DLS and FT-IR), and loaded with Calendula officinalis and Salvia officinalis standardized extracts. Further desorption studies were performed in order to prove the sustained release properties of the final materials. Intermediate and final product identification was performed by a FT-IR classification method, using the MID-range of the IR spectra, and statistical representative samples from repetitive synthetic stages. The obtained results recommend this analytical method as a fast and cost effective alternative to the classic identification methods.

  11. Applications of Fourier transform infrared spectroscopy to quality control of the epoxy matrix

    Science.gov (United States)

    Antoon, M. K.; Starkey, K. M.; Koenig, J. L.

    1979-01-01

    The object of the paper is to demonstrate the utility of Fourier transform infrared (FT-IR) difference spectra for investigating the composition of a neat epoxy resin, hardener, and catalysts. The composition and degree of cross-linking of the cured matrix is also considered.

  12. Use of attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy in direct, non-destructive, and rapid assessment of developmental cotton fibers grown in planta and in culture

    Science.gov (United States)

    Cotton fibers are routinely harvested from cotton plants (in planta), and their end-use qualities depend on their development stages. Cotton fibers are also cultured at controlled laboratory environments, so that cotton researchers can investigate many aspects of experimental protocols in cotton bre...

  13. Acid Aging Effects on Surfaces of PTFE Gaskets Investigated by Fourier Transform Infrared Spectroscopy

    Directory of Open Access Journals (Sweden)

    L. Giorgini

    2016-09-01

    Full Text Available This paper investigates the effect of a prolonged acid and thermal attack, on the surface of PTFE by Fourier Transform Infrared Micro-Spectroscopy (FT-IR. The materials are commercialized by two alternative producers in form of Teflon tapes. These tapes are installed in process plants where tires moulds are cleaned inside a multistage ultrasonic process. In these cases, Teflon tapes, having a role of gaskets, show inexplicably phenomena of degradation in relatively short operation periods. Even considering that these gaskets are exposed to the combined effect of ultrasonic waves, temperature, humidity and acid attack, the PTFE properties of resistance nominally exclude the possibility of these severe erosion phenomena. An interesting explanation can be related to the potential presence in the cleaning solution, mainly based on sulfamic acid, of highly reactive chemical compounds, as chlorides and fluorides, originated by the disaggregation of elements from the tire composition and/or additives used as processing aids and/or by catalytic effect generated by fluorine produced by PTFE degradation. In general, up to 300 different chemical elements, both organic and inorganic, natural and synthetic, are merged in a tire. Since this composition is practically unknown, especially regarding additives and “unusual elements”, representing a secrecy of each tire manufactures, it is really complex to define the chemical composition of the cleaning solution with an appropriate precision. As a consequence, the gaskets have been treated with different mixtures of acids in the way to combine a larger range of possibilities. Thus, the FT-IR experimental characterization of PTFE surface properties followed an appropriate accelerated aging, aiming at actuating the specific mechanics of wearing as in industrial use. The different acid treatments adopted for accelerating the aging of gaskets have highlighted the different behaviour of the PTFE matrix, but

  14. Comparison and validation of Fourier transform infrared spectroscopic methods for monitoring secondary cell wall cellulose from cotton fibers

    Science.gov (United States)

    The amount of secondary cell wall (SCW) cellulose in the fiber affects the quality and commercial value of cotton. Accurate assessments of SCW cellulose are essential for improving cotton fibers. Fourier Transform Infrared (FT-IR) spectroscopy enables distinguishing SCW from other cell wall componen...

  15. Synchrotron FT-IR analyses of microstructured biomineral domains: Hints to the biomineralization processes in freshwater cultured pearls.

    Science.gov (United States)

    Soldati, A. L.; Vicente-Vilas, V.; Gasharova, B.; Jacob, D. E.

    2009-04-01

    Recent investigations in freshwater cultured pearls (bio-carbonate) by micro-Raman spectroscopy (Wehrmeister et al., 2008; Soldati et al., 2008), Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM) imaging (Jacob et al., 2008) show that the pearl biomineralisation starts with a self assembling process in which an existing gel matrix of amorphous calcium carbonate (ACC) and organic substances reorganizes and conglomerates in small domains; these conglomerates then form prisms and mature nacreous tablets of aragonite or vaterite. Raman spectroscopy shows that the calcium carbonate polymorphs have decreasing luminescence in the order ACC>Vaterite>Aragonite, coinciding with decreasing quantities of S and P (related to the organic matrix) measured by Laser Ablation Inductively Coupled Plasma Mass Spectroscopy (LA-ICP-MS) and Electron Probe Micro Analyzer (EPMA). Although little is known about the process of transformation of the ACC gel into vaterite and aragonite, it is speculated that this probably involves dehydration and change of the accompanying organic matrix. This is also supported by our laboratory FT-IR analysis. However, due to the small size of the areas of ACC (about 10 ?m) and the biogenic crystals an in-situ high spatially resolved IR-method is needed to record how the water content and organic matrix change in the biomineralisation sequence, to understand which processes take place in the self-organization. The beamline IR-1 at the ANKA synchrotron source (Karlsruhe, Germany) was used for this experiment. Freshwater cultured pearls from China cultured in Hyriopsis cumingii mussels by tissue nucleation methods (so-called beadless pearls) as well as by bead implantation methods (aragonite nucleus) were studied. The pearls were cut in half with a diamond-plated saw and polished with diamond paste on a copper plate. Micro-Raman spectroscopy maps (Department of Geosciences, at the Johannes Gutenberg-University, Mainz) were generated

  16. FT-IR imaging for quantitative determination of liver fat content in non-alcoholic fatty liver.

    Science.gov (United States)

    Kochan, K; Maslak, E; Chlopicki, S; Baranska, M

    2015-08-07

    In this work we apply FT-IR imaging of large areas of liver tissue cross-section samples (∼5 cm × 5 cm) for quantitative assessment of steatosis in murine model of Non-Alcoholic Fatty Liver (NAFLD). We quantified the area of liver tissue occupied by lipid droplets (LDs) by FT-IR imaging and Oil Red O (ORO) staining for comparison. Two alternative FT-IR based approaches are presented. The first, straightforward method, was based on average spectra from tissues and provided values of the fat content by using a PLS regression model and the reference method. The second one – the chemometric-based method – enabled us to determine the values of the fat content, independently of the reference method by means of k-means cluster (KMC) analysis. In summary, FT-IR images of large size liver sections may prove to be useful for quantifying liver steatosis without the need of tissue staining.

  17. FT-IR spectroscopic analysis for studying Clostridium cell response to conversion of enzymatically hydrolyzed hay

    Science.gov (United States)

    Grube, Mara; Gavare, Marita; Nescerecka, Alina; Tihomirova, Kristina; Mezule, Linda; Juhna, Talis

    2013-07-01

    Grass hay is one of assailable cellulose containing non-food agricultural wastes that can be used as a carbohydrate source by microorganisms producing biofuels. In this study three Clostridium strains Clostridium acetobutylicum, Clostridium beijerinckii and Clostridium tetanomorphum, capable of producing acetone, butanol and ethanol (ABE) were adapted to convert enzymatically hydrolyzed hay used as a growth media additive. The results of growth curves, substrate degradation kinetics and FT-IR analyses of bacterial biomass macromolecular composition showed diverse strain-specific cell response to the growth medium composition.

  18. Authenticity study of Phyllanthus species by NMR and FT-IR techniques coupled with chemometric methods

    International Nuclear Information System (INIS)

    Santos, Maiara S.; Pereira-Filho, Edenir R.; Ferreira, Antonio G.; Boffo, Elisangela F.; Figueira, Glyn M.

    2012-01-01

    The importance of medicinal plants and their use in industrial applications is increasing worldwide, especially in Brazil. Phyllanthus species, popularly known as 'quebra-pedras' in Brazil, are used in folk medicine for treating urinary infections and renal calculus. This paper reports an authenticity study, based on herbal drugs from Phyllanthus species, involving commercial and authentic samples using spectroscopic techniques: FT-IR, 1 H HR-MAS NMR and 1 H NMR in solution, combined with chemometric analysis. The spectroscopic techniques evaluated, coupled with chemometric methods, have great potential in the investigation of complex matrices. Furthermore, several metabolites were identified by the NMR techniques. (author)

  19. Authenticity study of Phyllanthus species by NMR and FT-IR Techniques coupled with chemometric methods

    Directory of Open Access Journals (Sweden)

    Maiara S. Santos

    2012-01-01

    Full Text Available The importance of medicinal plants and their use in industrial applications is increasing worldwide, especially in Brazil. Phyllanthus species, popularly known as "quebra-pedras" in Brazil, are used in folk medicine for treating urinary infections and renal calculus. This paper reports an authenticity study, based on herbal drugs from Phyllanthus species, involving commercial and authentic samples using spectroscopic techniques: FT-IR, ¹H HR-MAS NMR and ¹H NMR in solution, combined with chemometric analysis. The spectroscopic techniques evaluated, coupled with chemometric methods, have great potential in the investigation of complex matrices. Furthermore, several metabolites were identified by the NMR techniques.

  20. Authenticity study of Phyllanthus species by NMR and FT-IR techniques coupled with chemometric methods

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Maiara S.; Pereira-Filho, Edenir R.; Ferreira, Antonio G. [Universidade Federal de Sao Carlos (UFSCAR), SP (Brazil). Dept. de Quimica; Boffo, Elisangela F. [Universidade Federal da Bahia (UFBA), Salvador, BA (Brazil). Inst. de Quimica; Figueira, Glyn M., E-mail: maiarassantos@yahoo.com.br [Universidade Estadual de Campinas (UNICAMP), Campinas, SP (Brazil). Centro Pluridisciplinar de Pesquisas Quimicas, Biologicas e Agricolas

    2012-07-01

    The importance of medicinal plants and their use in industrial applications is increasing worldwide, especially in Brazil. Phyllanthus species, popularly known as 'quebra-pedras' in Brazil, are used in folk medicine for treating urinary infections and renal calculus. This paper reports an authenticity study, based on herbal drugs from Phyllanthus species, involving commercial and authentic samples using spectroscopic techniques: FT-IR, {sup 1}H HR-MAS NMR and {sup 1}H NMR in solution, combined with chemometric analysis. The spectroscopic techniques evaluated, coupled with chemometric methods, have great potential in the investigation of complex matrices. Furthermore, several metabolites were identified by the NMR techniques. (author)

  1. Authenticity study of Phyllanthus species by NMR and FT-IR techniques coupled with chemometric methods

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Maiara S.; Pereira-Filho, Edenir R.; Ferreira, Antonio G. [Universidade Federal de Sao Carlos (UFSCAR), SP (Brazil). Dept. de Quimica; Boffo, Elisangela F. [Universidade Federal da Bahia (UFBA), Salvador, BA (Brazil). Inst. de Quimica; Figueira, Glyn M., E-mail: maiarassantos@yahoo.com.br [Universidade Estadual de Campinas (UNICAMP), Campinas, SP (Brazil). Centro Pluridisciplinar de Pesquisas Quimicas, Biologicas e Agricolas

    2012-07-01

    The importance of medicinal plants and their use in industrial applications is increasing worldwide, especially in Brazil. Phyllanthus species, popularly known as 'quebra-pedras' in Brazil, are used in folk medicine for treating urinary infections and renal calculus. This paper reports an authenticity study, based on herbal drugs from Phyllanthus species, involving commercial and authentic samples using spectroscopic techniques: FT-IR, {sup 1}H HR-MAS NMR and {sup 1}H NMR in solution, combined with chemometric analysis. The spectroscopic techniques evaluated, coupled with chemometric methods, have great potential in the investigation of complex matrices. Furthermore, several metabolites were identified by the NMR techniques. (author)

  2. Helium ion irradiated polyamidoimide films: a FT-IR and Raman follow-up

    International Nuclear Information System (INIS)

    Merhari, L.; Belorgeot, C.; Quintard, P.

    1994-01-01

    The evolution of polyamidoimide (PAI) at a molecular level has been studied by infrared and Raman spectroscopy after several He + ion irradiations. The infrared investigation made it possible to study the appearance of CO 2 and HCN molecules and, for example, to correlate CO 2 with C-O vanishing bands during He + ion irradiation. Preliminary Raman spectroscopy results confirmed a graphite-like structure for strongly irradiated PAI. In situ spectroscopic measurements versus fluence during irradiation with other ions are expected to give further information about the polymer structure evolution. (6 figures, 10 references) (UK)

  3. A Raman scattering and FT-IR spectroscopic study on the effect of the solar radiation in Antarctica on bovine cornea

    Science.gov (United States)

    Yamamoto, Tatsuyuki; Murakami, Naoki; Yoshikiyo, Keisuke; Takahashi, Tetsuya; Yamamoto, Naoyuki

    2010-01-01

    The Raman scattering and FT-IR spectra of the corneas, transported to the Syowa station in Antarctica and exposed to the solar radiation of the mid-summer for four weeks, were studied to reveal that type IV collagen involved in corneas were fragmented. The amide I and III Raman bands were observed at 1660 and 1245 cm -1, respectively, and the amide I and II infrared bands were observed at 1655 and 1545 cm -1, respectively, for original corneas before exposure. The background of Raman signals prominently increased and the ratio of amide II infrared band versus amide I decreased by the solar radiation in Antarctica. The control experiment using an artificial UV lamp was also performed in laboratory. The decline rate of the amide II/amide I was utilized for estimating the degree of fragmentation of collagen, to reveal that the addition of vitamin C suppressed the reaction while the addition of sugars promoted it. The effect of the solar radiation in Antarctica on the corneas was estimated as the same as the artificial UV lamp of four weeks (Raman) or one week (FT-IR) exposure.

  4. Myowater dynamics and protein secondary structural changes as affected by heating rate in three pork qualities: a combined FT-IR microspectroscopic and 1H NMR relaxometry study.

    Science.gov (United States)

    Wu, Zhiyun; Bertram, Hanne Christine; Böcker, Ulrike; Ofstad, Ragni; Kohler, Achim

    2007-05-16

    The objective of this study was to investigate the influence of heating rate on myowater dynamics and protein secondary structures in three pork qualities by proton NMR T2 relaxation and Fourier transform infrared (FT-IR) microspectroscopy measurements. Two oven temperatures at 100 degrees C and 200 degrees C corresponding to slow and fast heating rates were applied on three pork qualities (DFD, PSE, and normal) to an internal center temperature of 65 degrees C. The fast heating induced a higher cooking loss, particularly for PSE meat. The water proton T21 distribution representing water entrapped within the myofibrillar network was influenced by heating rate and meat quality. Fast heating broadened the T21 distribution and decreased the relaxation times of the T21 peak position for three meat qualities. The changes in T21 relaxation times in meat can be interpreted in terms of chemical and diffusive exchange. FT-IR showed that fast heating caused a higher gain of random structures and aggregated beta-sheets at the expense of native alpha-helixes, and these changes dominate the fast-heating-induced broadening of T21 distribution and reduction in T21 times. Furthermore, of the three meat qualities, PSE meat had the broadest T21 distribution and the lowest T21 times for both heating rates, reflecting that the protein aggregation of PSE caused by heating is more extensive than those of DFD and normal, which is consistent with the IR data. The present study demonstrated that the changes in T2 relaxation times of water protons affected by heating rate and raw meat quality are well related to the protein secondary structural changes as probed by FT-IR microspectroscopy.

  5. Two-dimensional correlation infrared spectroscopy applied to analyzing and identifying the extracts of Baeckea frutescens medicinal materials.

    Science.gov (United States)

    Adib, Adiana Mohamed; Jamaludin, Fadzureena; Kiong, Ling Sui; Hashim, Nuziah; Abdullah, Zunoliza

    2014-08-05

    Baeckea frutescens or locally known as Cucur atap is used as antibacterial, antidysentery, antipyretic and diuretic agent. In Malaysia and Indonesia, they are used as an ingredient of the traditional medicine given to mothers during confinement. A three-steps infra-red (IR) macro-fingerprinting method combining conventional IR spectra, and the secondary derivative spectra with two dimensional infrared correlation spectroscopy (2D-IR) have been proved to be effective methods to examine a complicated mixture such as herbal medicines. This study investigated the feasibility of employing multi-steps IR spectroscopy in order to study the main constituents of B. frutescens and its different extracts (extracted by chloroform, ethyl acetate, methanol and aqueous in turn). The findings indicated that FT-IR and 2D-IR can provide many holistic variation rules of chemical constituents. The structural information of the samples indicated that B. frutescens and its extracts contain a large amount of flavonoids, since some characteristic absorption peaks of flavonoids, such as ∼1600cm(-1), ∼1500cm(-1), ∼1450cm(-1), and ∼1270cm(-1) can be observed. The macroscopical fingerprint characters of FT-IR and 2D-IR spectra can not only provide the information of main chemical constituents in medicinal materials and their different extracts, but also compare the components differences among the similar samples. In conclusion, the multi-steps IR macro-fingerprint method is rapid, effective, visual and accurate for pharmaceutical research. Copyright © 2014 Elsevier B.V. All rights reserved.

  6. FT-IR reflection spectra of single crystals: resolving phonons of different symmetry without using polarised radiation

    Directory of Open Access Journals (Sweden)

    METODIJA NAJDOSKI

    2000-07-01

    Full Text Available Fourier-transform infrared (FT-IR reflection spectra, asquired at nearnormal incidence, were recorded from single crystals belonging to six crystal systems: CsCr(SO42.12H2O (alum, cubic, K2CuCl2·2H2O (Mitscherlichite, tetragonal, CaCO3 (calcite, hexagonal, KHSO4 (mercallite, orthorhombic, CaSO4·2H2O (gypsum, monoclinic and CuSO4·5H2O (chalcantite, triclinic. The acquired IR reflection spectra were further transformed into absorption spectra, employing the Kramers-Kronig transformation. Except for the cubic alums, the spectra strongly depend on the crystal face from which they were recorded; this is a consequence of anisotropy. Phonons of a given symmetry (E-species, in tetragonal/hexagonal and B-species, in monoclinic crystals may be resolved without using a polariser. The spectrum may be simplified in the case of an orthorhombic crystal, as well. The longitudinal-optical (LO and transversal-optical (TO mode frequencies were calculated in the case of optically isotropic and the simplified spectra of optically uniaxial crystals.

  7. A simplification of the deuterium oxide dilution technique using FT-IR analysis of plasma, for estimating piglet milk intake

    International Nuclear Information System (INIS)

    Glencross, B.D.; Tuckey, R.C.; Hartmann, P.E.; Mullan, B.P.

    1997-01-01

    Previous studies estimating milk intake using deuterium oxide (D 2 O) as a tracer have required sublimation of the sample fluid (usually plasma) to remove solids and retrieve total water. This procedure has been simplified by directly measuring the D 2 O content of plasma with a Fourier transform-infrared (FT-IR) spectrometer, removing the requirement for sample sublimation. Comparisons of samples that were split and then analysed as water of sublimation and as total plasma were performed. It was found that the direct analysis of the plasma could be achieved without a loss in fidelity of the results (sublimated v. plasma, r 2 = 0.976; n = 26). Linearity of assay standards was very high (r 2 > 0.997). The modified technique was used to determine the milk intake by piglets from litters of 7 sows during established lactation (Days 10-15). Water turnover (WTO) was shown to be the primary point by which differences in the piglet milk intakes were influenced. Differences in the milk composition had minimal effect on the milk intake determinations. Milk intake by each piglet was shown to be strongly correlated to piglet growth (r 2 = 0.59, P 2 = 0.84, P < 0.01). Copyright (1997) CSIRO Australia

  8. FT-IR emissivity measurements of Nb melt using an electrostatic levitation furnace

    International Nuclear Information System (INIS)

    Sakata, K.; Watanabe, Y.; Okada, J.T.; Kumar, M.V.; Paradis, P.-F.; Ishikawa, T.

    2015-01-01

    Highlights: • Since molten Nb has a high melting point, its thermal properties were measured using FT-IR combined with an electrostatic levitator. • The measured ε_T of molten Nb at the melting temperature in this study was 0.29, and the C_p was calculated as 41.9 J ⋅ mol"−"1 ⋅ K"−"1. - Abstract: Total hemispherical emissivity (ε_T) and constant pressure heat capacity (C_p) of molten Nb, which has a high melting point, was measured using FT-IR combined with an electrostatic levitator. In order to heat the sample to temperatures higher than 2000 °C and avoid chemical reactions between the sample and a crucible, a containerless method was needed. By applying these methods, the measured ε_T of molten Nb at the melting temperature was 0.29, and the C_p was calculated as 41.9 J ⋅ mol"−"1 ⋅ K"−"1. Both data showed good agreement with the literature values. In addition, the result was compared with the Drude model and the difference of emissivity between Zr and Nb was discussed.

  9. Matrix-isolation and solid state low temperature FT-IR study of 2,3-butanedione (diacetyl)

    Science.gov (United States)

    Gómez-Zavaglia, A.; Fausto, R.

    2003-12-01

    2,3-Butanedione (diacetyl) was studied by matrix-isolation and low temperature solid state FT-IR spectroscopy, supported by molecular orbital calculations undertaken at the DFT(B3LYP) and MP2 levels of theory with the 6-311++G(d,p) basis set. Both in the crystalline phase and in the matrices, the compound exists in the C 2h symmetry trans conformation (OC-CO dihedral angle of 180°). This form corresponds to the single conformational state predicted by the theoretical calculations for the compound in vacuum. However, in the low temperature amorphous state, obtained by fast deposition of the vapour of the compound onto a suitable cold (9 K) substrate, as well as in the liquid and gaseous phases, spectroscopic features are observed that can only be explained by assuming that conformations without an inversion centre ( C 2 symmetry) do also contribute to the spectra. These results are in agreement with the experimental evidence that diacetyl has a permanent dipole moment (ca.1 Debye) in the vapour phase at room temperature and are here explained taking into consideration the influence of the low frequency large amplitude torsional vibration around the central C-C bond on the molecular properties.

  10. Experimental (FT-IR, FT-Raman, 1H, 13C NMR) and theoretical study of alkali metal 2-aminobenzoates

    Science.gov (United States)

    Samsonowicz, M.; Świsłocka, R.; Regulska, E.; Lewandowski, W.

    2008-09-01

    The influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of the 2-aminobenzoic acid was studied by the methods of molecular spectroscopy. The vibrational (FT-IR, FT-Raman) and NMR ( 1H and 13C) spectra for 2-aminobenzoic acid and its alkali metal salts were recorded. The assignment of vibrational spectra was done on the basis of literature data, theoretical calculations and our previous experience. Characteristic shifts of bands and changes in intensities of bands along the metal series were observed. The changes of chemical shifts of protons ( 1H NMR) and carbons ( 13C NMR) in the series of studied alkali metal 2-aminobenzoates were observed too. Optimized geometrical structures of studied compounds were calculated by B3LYP method using 6-311++G ∗∗ basis set. Geometric aromaticity indices, dipole moments and energies were also calculated. The theoretical wavenumbers and intensities of IR and Raman spectra were obtained. The calculated parameters were compared to experimental characteristic of studied compounds.

  11. Midinfrared FT-IR as a Tool for Monitoring Herbaceous Biomass Composition and Its Conversion to Furfural

    Directory of Open Access Journals (Sweden)

    Anna Maria Raspolli Galletti

    2015-01-01

    Full Text Available A semiquantitative analysis by means of midinfrared FT-IR spectroscopy was tuned for the simultaneous determination of cellulose, hemicellulose, and lignin in industrial crops such as giant reed (Arundo donax L. and switchgrass (Panicum virgatum L.. Ternary mixtures of pure cellulose, hemicellulose, and lignin were prepared and a direct correlation area/concentration was achieved for cellulose and lignin, whereas indirect correlations were found for hemicellulose quantification. Good correspondences between the values derived from our model and those reported in the literature or obtained according to the official Van Soest method were ascertained. Average contents of 40–45% of cellulose, 20–25% of hemicellulose, and 20–25% of lignin were obtained for different samples of giant reed species. In the case of switchgrass, a content of 36% of cellulose, 28% of hemicellulose, and 26% of lignin was achieved. This analysis was also carried out on giant reed and switchgrass residues after a mild hydrolysis step carried out with dilute hydrochloric acid for the production of furfural with good yield. Reasonable compositional data were obtained, thus allowing an indirect monitoring which helps the optimization of the hydrothermal pretreatment for furfural production from hemicellulose fractions.

  12. Rapid and quantitative detection of the microbial spoilage in milk using Fourier transform infrared spectroscopy and chemometrics.

    Science.gov (United States)

    Nicolaou, Nicoletta; Goodacre, Royston

    2008-10-01

    Microbiological safety plays a very significant part in the quality control of milk and dairy products worldwide. Current methods used in the detection and enumeration of spoilage bacteria in pasteurized milk in the dairy industry, although accurate and sensitive, are time-consuming. FT-IR spectroscopy is a metabolic fingerprinting technique that can potentially be used to deliver results with the same accuracy and sensitivity, within minutes after minimal sample preparation. We tested this hypothesis using attenuated total reflectance (ATR), and high throughput (HT) FT-IR techniques. Three main types of pasteurized milk - whole, semi-skimmed and skimmed - were used and milk was allowed to spoil naturally by incubation at 15 degrees C. Samples for FT-IR were obtained at frequent, fixed time intervals and pH and total viable counts were also recorded. Multivariate statistical methods, including principal components-discriminant function analysis and partial least squares regression (PLSR), were then used to investigate the relationship between metabolic fingerprints and the total viable counts. FT-IR ATR data for all milks showed reasonable results for bacterial loads above 10(5) cfu ml(-1). By contrast, FT-IR HT provided more accurate results for lower viable bacterial counts down to 10(3) cfu ml(-1) for whole milk and, 4 x 10(2) cfu ml(-1) for semi-skimmed and skimmed milk. Using FT-IR with PLSR we were able to acquire a metabolic fingerprint rapidly and quantify the microbial load of milk samples accurately, with very little sample preparation. We believe that metabolic fingerprinting using FT-IR has very good potential for future use in the dairy industry as a rapid method of detection and enumeration.

  13. A new tridentate Schiff base Cu(II) complex: synthesis, experimental and theoretical studies on its crystal structure, FT-IR and UV-Visible spectra.

    Science.gov (United States)

    Saheb, Vahid; Sheikhshoaie, Iran; Setoodeh, Nasim; Rudbari, Hadi Amiri; Bruno, Giuseppe

    2013-06-01

    A new Cu(II) complex [Cu(L)(NCS)] has been synthesized, using 1-(N-salicylideneimino)-2-(N,N-methyl)-aminoethane as tridentate ONN donor Schiff base ligand (HL). The dark green crystals of the compound are used for single-crystal X-ray analysis and measuring Fourier Transform Infrared (FT-IR) and UV-Visible spectra. Electronic structure calculations at the B3LYP and MP2 levels of theory are performed to optimize the molecular geometry and to calculate the UV-Visible and FT-IR spectra of the compound. Vibrational assignments and analysis of the fundamental modes of the compound are performed. Time-dependent density functional theory (TD-DFT) method is used to calculate the electronic transitions of the complex. A scaling factor of 1.015 is obtained for vibrational frequencies computed at the B3LYP level using basis sets 6-311G(d,p). It is found that solvent has a profound effect on the electronic absorption spectrum. The UV-Visible spectrum of the complex recorded in DMSO and DMF solution can be correctly predicted by a model in which DMSO and DMF molecules are coordinated to the central Cu atom via their oxygen atoms. Copyright © 2013 Elsevier B.V. All rights reserved.

  14. Attenuated total internal reflection Fourier transform infrared spectroscopy: a quantitative approach for kidney stone analysis.

    Science.gov (United States)

    Gulley-Stahl, Heather J; Haas, Jennifer A; Schmidt, Katherine A; Evan, Andrew P; Sommer, André J

    2009-07-01

    The impact of kidney stone disease is significant worldwide, yet methods for quantifying stone components remain limited. A new approach requiring minimal sample preparation for the quantitative analysis of kidney stone components has been investigated utilizing attenuated total internal reflection Fourier transform infrared spectroscopy (ATR-FT-IR). Calcium oxalate monohydrate (COM) and hydroxylapatite (HAP), two of the most common constituents of urinary stones, were used for quantitative analysis. Calibration curves were constructed using integrated band intensities of four infrared absorptions versus concentration (weight %). The correlation coefficients of the calibration curves range from 0.997 to 0.93. The limits of detection range from 0.07 +/- 0.02% COM/HAP where COM is the analyte and HAP is the matrix, to 0.26 +/- 0.07% HAP/COM where HAP is the analyte and COM is the matrix. This study shows that linear calibration curves can be generated for the quantitative analysis of stone mixtures provided the system is well understood especially with respect to particle size.

  15. Economical Appraisal of Total Aflatoxin Level in the Poultry Feeds by Fourier Transform Infrared Spectroscopy

    International Nuclear Information System (INIS)

    Sherazai, S.T.H.; Shar, Z.; Iqbal, M.; Sumbal, G.A.

    2013-01-01

    Single-bounce attenuated total reflectance (SB-ATR) Fourier transform infrared (FTIR) spectroscopy has been used for the quantitative determination of total aflatoxins in the broiler poultry feed. An FTIR calibration spanning the range 1-70 micro g/L aflatoxin standards in (70:30, v/v) methanol-water solvent system based on partial least square (PLS) model, developed by relating mid IR region between 3755-950 cm/ sub -1/. The excellent coefficient of various (using 0.998) was achieved with 1.49 relative mean square error of calibration (RMSEC). Aflatoxins from each of eight poultry feeds was extracted and the determined by the widely used commercially available Enzyme-linked Immunosorbent Assay (ELISA) procedure and the SB-ATR/FTIR method. The SB-ATR/FTIR aflatoxins predictions were related to those determined by the ELISA method by linear regression, producing an R value of 0.989 and a SD of +- 2.80 micro g/L. The result of the study clearly indicated that FT-IR spectroscopy due to its rapidity and simplicity along with data manipulation by advance computer software could be effectively used for routine determination of aflatoxins present in the poultry feeds at very low level. (author)

  16. FT-IR spectroscopic analyses of 2-(2-furanylmethylene) propanedinitrile

    Science.gov (United States)

    Soliman, H. S.; Eid, Kh. M.; Ali, H. A. M.; El-Mansy, M. A. M.; Atef, S. M.

    2013-03-01

    In the present work, a computational study for the optimized molecular structural parameters, thermo-chemical parameters, total dipole moment, HOMO-LUMO energy gap and a combined experimental and computational study for FT-IR spectra for 2-(2-furanylmethylene) propanedinitrile have been investigated using B3LYP utilizing 6-31G and 6-311G basis set. Our calculated results showed that the investigated compound possesses a dipole moment of 7.5 D and HOMO-LUMO energy gap of 3.92 eV using B3LYP/6-311G which indicates that our investigated compound is highly applicable for photovoltaic solar cell applications.

  17. In situ FT-IR spectroelectrochemical study of electrooxidation of pyridoxol on a gold electrode

    International Nuclear Information System (INIS)

    Wang Meiling; Zhang Youyu; Xie Qingji; Yao Shouzhuo

    2005-01-01

    The electrochemical oxidation of pyridoxol (PN) on a polycrystalline gold electrode was investigated by cyclic voltammetry and in situ Fourier transform infrared spectroscopy (FTIRS). In 0.1 M aqueous NaOH solution, the gold electrode showed a high catalytic activity for the irreversible oxidation process of PN. The individual ionic species and the major tautomeric equilibria of PN molecules in aqueous solutions were evidenced well from the pH-dependent attenuated total reflectance (ATR) spectra, and the results were in good agreement with the voltammetric observations. In situ single potential alteration infrared reflectance spectroscopy (SPAIRS) demonstrated that a lactone form of PN, rather than pyridoxal aldehyde, was likely formed, which was subsequently diffused into the thin layer solution and underwent hydrolysis slowly to pyridoxic acid (PA) as the final product. In addition, the adsorption of PN at Au electrode was characterized by in situ subtractively normalized interfacial Fourier transform infrared reflectance spectroscopy (SNIFTIRS) method, which revealed that the adsorption of deprotonated PN, via nitrogen atom in vertical configuration on electrode surface, occurred from -0.5 V versus Ag vertical bar AgCl vertical bar KCl(sat), which was much lower than the potential of PN electrooxidation observed from ca. 0 V

  18. Isolation and structural characterization of a novel sibutramine analogue, chlorosipentramine, in a slimming dietary supplement, by using HPLC-PDA, LC-Q-TOF/MS, FT-IR, and NMR.

    Science.gov (United States)

    Yun, Jisuk; Shin, Kye Jung; Choi, Jangduck; Jo, Cheon-Ho

    2018-05-01

    A novel sibutramine analogue was detected in a slimming formula by high performance liquid chromatography with a photo diode detector array (HPLC-PDA). The unknown compound exhibited an ultraviolet (UV) spectrum that was similar to that of chlorosibutramine, despite having a different HPLC retention time. Further analysis of the slimming formula by LC-quadrupole time-of-flight mass spectrometry (LC-Q-TOF/MS) showed that the unknown compound had the formula C 18 H 27 Cl 2 N. To elucidate the structure of this new sibutramine analogue, the target compound in the slimming formula was isolated on a preparative-LC system equipped with a PDA. After analysis by fourier transform infrared (FT-IR) and nuclear magnetic resonance (NMR) spectroscopy, the unknown compound was identified as a sibutramine analogue in which the iso-butyl group on the side chain is replaced with an iso-pentyl group. This new sibutramine analogue was identified to be 1-(1-(3,4-dichlorophenyl)cyclobutyl)-N,N,4-trimethylpentan-1-amine and has been named as chlorosipentramine. Copyright © 2018 Elsevier B.V. All rights reserved.

  19. FT-IR study of gamma-radiation induced degradation of polyvinyl alcohol (PVA) and PVA/humic acids blends

    International Nuclear Information System (INIS)

    Ilcin, M.; Hola, O.; Bakajova, B.; Kucerik, J.

    2010-01-01

    Samples of pure polyvinyl alcohol (PVA) and PVA doped with humic acids were exposed to gamma radiation. Gamma rays induced the degradation of the pure polymer. Degradation changes were observed using ATR FT-IR equipment. Dehydration, double bond creation, and their subsequent oxidation (surrounding atmosphere was air) were found out. Also, other degradation reactions (e.g. chain scission, cyclization) occur simultaneously. Formation of C=C and C=O bonds is apparent from FT-IR spectra. In contrast the presence of humic acids in the PVA sample showed stabilizing effect on PVA structure within the concentration range 0.5-10%. (author)

  20. Using ATR-FT/IR to detect carbohydrate-related molecular structure features of carinata meal and their in situ residues of ruminal fermentation in comparison with canola meal

    Science.gov (United States)

    Xin, Hangshu; Yu, Peiqiang

    2013-10-01

    There is no information on the co-products from carinata bio-fuel and bio-oil processing (carinata meal) in molecular structural profiles mainly related to carbohydrate biopolymers in relation to ruminant nutrition. Molecular analyses with Fourier transform infrared spectroscopy (FT/IR) technique with attenuated total reflectance (ATR) and chemometrics enable to detect structural features on a molecular basis. The objectives of this study were to: (1) determine carbohydrate conformation spectral features in original carinata meal, co-products from bio-fuel/bio-oil processing; and (2) investigate differences in carbohydrate molecular composition and functional group spectral intensities after in situ ruminal fermentation at 0, 12, 24 and 48 h compared to canola meal as a reference. The molecular spectroscopic parameters of carbohydrate profiles detected were structural carbohydrates (STCHO, mainly associated with hemi-cellulosic and cellulosic compounds; region and baseline ca. 1483-1184 cm-1), cellulosic compounds (CELC, region and baseline ca. 1304-1184 cm-1), total carbohydrates (CHO, region and baseline ca. 1193-889 cm-1) as well as the spectral ratios calculated based on respective spectral intensity data. The results showed that the spectral profiles of carinata meal were significantly different from that of canola meal in CHO 2nd peak area (center at ca. 1091 cm-1, region: 1102-1083 cm-1) and functional group peak intensity ratios such as STCHO 1st peak (ca. 1415 cm-1) to 2nd peak (ca. 1374 cm-1) height ratio, CHO 1st peak (ca. 1149 cm-1) to 3rd peak (ca. 1032 cm-1) height ratio, CELC to total CHO area ratio and STCHO to CELC area ratio, indicating that carinata meal may not in full accord with canola meal in carbohydrate utilization and availability in ruminants. Carbohydrate conformation and spectral features were changed by significant interaction of meal type and incubation time and almost all the spectral parameters were significantly decreased (P

  1. Infrared and Raman spectroscopy: principles and spectral interpretation

    National Research Council Canada - National Science Library

    Larkin, Peter

    2011-01-01

    "Infrared and Raman Spectroscopy: Principles and Spectral Interpretation explains the background, core principles and tests the readers understanding of the important techniques of Infrared and Raman Spectroscopy...

  2. Photoacoustic Fourier Transform Infrared (FTIR) Spectroscopy Of Solids

    Science.gov (United States)

    Vidrine, D. Warren

    1981-10-01

    After discovering the photoacoustic effect, Alexander Graham Bell predicted its use in spectrometers, and that it would find its greatest utility "in the ultra-red." More than ninety years were required to fulfil his first prediction, and the second is still a prophecy. There is no record whether he ever imagined that an invention being developed that same winter by a young protege of his named Albert Michelson would ever be combined with his photoacoustic effect. A century later, the combination was made by Farrow Burnham, and Eyring, using a visible-range interferometer spectrometer of their own design. Soon afterwards, Rockley and myself, working independently, applied the technique to infrared measurements of solid samples. Photoacoustic cells are now commercially available as FT-IR accessories, and the technique is in use in the field.

  3. Attenuated Total Reflection Mid-Infrared (ATR-MIR) Spectroscopy and Chemometrics for the Identification and Classification of Commercial Tannins.

    Science.gov (United States)

    Ricci, Arianna; Parpinello, Giuseppina P; Olejar, Kenneth J; Kilmartin, Paul A; Versari, Andrea

    2015-11-01

    Attenuated total reflection Fourier transform infrared (FT-IR) spectroscopy was used to characterize 40 commercial tannins, including condensed and hydrolyzable chemical classes, provided as powder extracts from suppliers. Spectral data were processed to detect typical molecular vibrations of tannins bearing different chemical groups and of varying botanical origin (univariate qualitative analysis). The mid-infrared region between 4000 and 520 cm(-1) was analyzed, with a particular emphasis on the vibrational modes in the fingerprint region (1800-520 cm(-1)), which provide detailed information about skeletal structures and specific substituents. The region 1800-1500 cm(-1) contained signals due to hydrolyzable structures, while bands due to condensed tannins appeared at 1300-900 cm(-1) and exhibited specific hydroxylation patterns useful to elucidate the structure of the flavonoid monomeric units. The spectra were investigated further using principal component analysis for discriminative purposes, to enhance the ability of infrared spectroscopy in the classification and quality control of commercial dried extracts and to enhance their industrial exploitation.

  4. Synthesis and characterization of the polystyrene - asphaltene graft copolymer BY FT-IR spectroscopy

    International Nuclear Information System (INIS)

    Leo, Adan Yovani; Salazar Ramiro

    2008-01-01

    The creation of new polymer compounds to be added to asphalt has drawn considerable attention because these substances have succeeded in modifying the asphalt rheological characteristics and physical properties for the enhancement of its behavior during the time of use. This work explains the synthesis of a new graft copolymer based on an asphalt fraction called asphaltene, modified with maleic anhydride. Polystyrene functionalization is conducted in a parallel fashion in order to obtain polybenzylamine resin with an amine - NH2 free group that reacts with the anhydride graft groups in the asphaltene, thus obtaining the new Polystyrene/Asphaltene graft copolymer

  5. Thermal Analysis, FT-IR Spectroscopy and Optical Microscopy as a Tool for Characterization of Marble

    Czech Academy of Sciences Publication Activity Database

    Plevová, Eva; Kožušníková, Alena; Vaculíková, Lenka

    2009-01-01

    Roč. 5, č. 9 (2009), s. 149-150 ISSN 1336-7242. [Zjazd chemikov /61./. 07.09.2009-11.09.2009, Tatranské Matliare] R&D Projects: GA ČR GP105/07/P416; GA ČR GA105/08/1398 Institutional research plan: CEZ:AV0Z30860518 Keywords : marbles * thermal analysis * thermomechanical analysis Subject RIV: CB - Analytical Chemistry, Separation

  6. A Rapid Method of Crude Oil Analysis Using FT-IR Spectroscopy

    African Journals Online (AJOL)

    HP USER

    Nigerian Journal of Basic and Applied Science (June,2016), 24(1): 47-55 ... ABSTRACT: This study determines the viability of the use of Fourier Transform ... IR spectra of Crude oil sample containing a mixture of both degraded (sample 151).

  7. Discrimination of Chinese Sauce liquor using FT-IR and two-dimensional correlation IR spectroscopy

    Science.gov (United States)

    Sun, Su-Qin; Li, Chang-Wen; Wei, Ji-Ping; Zhou, Qun; Noda, Isao

    2006-11-01

    We applied the three-step IR macro-fingerprint identification method to obtain the IR characteristic fingerprints of so-called Chinese Sauce liquor (Moutai liquor and Kinsly liquor) and a counterfeit Moutai. These fingerprints can be used for the identification and discrimination of similar liquor products. The comparison of their conventional IR spectra, as the first step of identification, shows that the primary difference in Sauce liquor is the intensity of characteristic peaks at 1592 and 1225 cm -1. The comparison of the second derivative IR spectra, as the second step of identification, shows that the characteristic absorption in 1400-1800 cm -1 is substantially different. The comparison of 2D-IR correlation spectra, as the third and final step of identification, can discriminate the liquors from another direction. Furthermore, the method was successfully applied to the discrimination of a counterfeit Moutai from the genuine Sauce liquor. The success of the three-step IR macro-fingerprint identification to provide a rapid and effective method for the identification of Chinese liquor suggests the potential extension of this technique to the identification and discrimination of other wine and spirits, as well.

  8. High-pressure synchrotron infrared spectroscopy at the National Synchrotron Light Source

    International Nuclear Information System (INIS)

    Hemley, R.J.; Goncharov, A.F.; Lu, R.; Struzhkin, V.V.; Li, M.; Mao, H.K.

    1998-01-01

    The paper describes a synchrotron infrared facility for high-pressure spectroscopy and microspectroscopy at the National Synchrotron Light-Source (NSLS). Located at beamline U2B on the VUV ring of the NSLS, the facility utilizes a commercial FT-IR together with custom-built microscope optics designed for a variety of diamond anvil cell experiments, including low- and high- temperature studies. The system contains an integrated laser optical/grating spectrometer for concurrent optical experiments. The facility has been used to characterize a growing number of materials to ultrahigh pressure and has been instrumental of new high-pressure phenomena. Experiments on dense hydrogen to >200 GPa have led to the discovery of numerous unexpected properties of this fundamental system. The theoretically predicted molecular-atomic transition of H 2 O ice to the symmetric hydrogen-bonded structure has been identified, and new classes of high-density clathrates and molecular compounds have been characterized. Experiments on natural and synthetic mineral samples have been performed to study hydrogen speciation, phase transformations, and microscopic inclusions in multiphase assemblages. Detailed information on the behavior of new materials, including novel high-pressure glasses and ceramics, has also been obtained

  9. 2DCOS and PCMW2D analysis of FT-IR/ATR spectra measured at variable temperatures on-line to a polyurethane polymerization

    Science.gov (United States)

    Schuchardt, Patrick; Unger, Miriam; Siesler, Heinz W.

    2018-01-01

    In the present communication the potential of 2DCOS analysis and the spin-off technique perturbation-correlation moving window 2D (PCMW2D) analysis is illustrated with reference to spectroscopic changes observed in a data set recorded by in-line fiber-coupled FT-IR spectroscopy in the attenuated total reflection (ATR) mode during a polyurethane solution polymerization at different temperatures. In view of the chemical functionalities involved, hydrogen bonding plays an important role in this polymerization reaction. Based on the 2DCOS and PCMW2D analysis, the sequence of hydrogen bonding changes accompanying the progress of polymerization and precipitation of solid polymer can be determined. Complementary to the kinetic data derived from the original variable-temperature spectra in a previous publication the results provide a more detailed picture of the investigated solution polymerization.

  10. Conversion of Natural Aldehydes from Eucalyptus citriodora, Cymbopogon citratus, and Lippia multiflora into Oximes: GC-MS and FT-IR Analysis †

    Directory of Open Access Journals (Sweden)

    Igor W. Ouédraogo

    2009-08-01

    Full Text Available Three carbonyl-containing extracts of essential oils from Eucalyptus citriodora (Myrtaceae, Cymbopogon citratus (Gramineae and Lippia multiflora (Verbenaceae were used for the preparation of oximes. The reaction mixtures were analyzed by GC-MS and different compounds were identified on the basis of their retention times and mass spectra. We observed quantitative conversion of aldehydes to their corresponding oximes with a purity of 95 to 99%. E and Z stereoisomers of the oximes were obtained and separated by GC-MS. During GC analysis, the high temperature in the injector was shown to cause partial dehydratation of oximes and the resulting nitriles were readily identified. Based on FT-IR spectroscopy, that revealed the high stability and low volatility of these compounds, the so-obtained oximes could be useful for future biological studies.

  11. FT-IR, NMR spectroscopic and quantum mechanical investigations of two ferrocene derivatives

    Directory of Open Access Journals (Sweden)

    Ö. Alver

    2017-07-01

    Full Text Available New ferrocene derivatives as N-(3-piperidin-1-ylpropylferrocenamide (Fc-3ppa and N-(pyridine-3-ylmethylferrocenamide (Fc-3pica and structural investigations were carried out with 1H, 13C, DEPT 45 or 135, HETCOR, COSY NMR and FT-IR spectroscopic techniques. Characterization of Fc-3ppa (FeC19H26N2O and Fc-3pica (FeC17H16N2O was also supported by density functional theory (DFT used by B3LYP functional and 6-31G(d or 6-311++G(d,p basis sets. From the combination of all the results, it can be clearly seen that syntheses of Fc-3ppa and Fc-3pica have been successfully achieved. Theoretical values are successfully compared against experimental data and B3LYP method is able to provide satisfactory results for predicting NMR properties and vibrational frequencies of the synthesized ferrocene based systems.

  12. Intramolecular hydrogen bonding in N-salicylideneaniline: FT-IR spectrum and quantum chemical calculations

    Science.gov (United States)

    Moosavi-Tekyeh, Zainab; Dastani, Najmeh

    2015-12-01

    FT-IR and FT-Raman spectra of N-salicylideneaniline (SAn) and its deuterated analogue (D-SAn) are recorded, and the theoretical calculations are performed on their molecular structures and vibrational frequencies. The same calculations are performed for SAn in different solutions using the polarizable conductor continuum model (CPCM) method. Comparisons between the spectra obtained and the corresponding theoretical calculations are used to assign the vibrational frequencies for these compounds. The spectral behavior of SAn upon deuteration is also used to distinguish the positions of OH vibrational frequencies. The hydrogen bond strength of SAn is investigated by applying the atoms-in-molecules (AIM) theory, natural bond orbital (NBO) analysis, and geometry calculations. The harmonic vibrational frequencies of SAn are calculated at B3LYP and X3LYP levels of theory using 6-31G*, 6-311G**, and 6-311++G** basis sets. The AIM results support a medium hydrogen bonding in SAn. The observed νOH/νOD and γOH/γOD for SAn appear at 2940/2122 and 830/589 cm-1, respectively.

  13. FT-IR spectroscopic imaging of reactions in multiphase flow in microfluidic channels.

    Science.gov (United States)

    Chan, K L Andrew; Kazarian, Sergei G

    2012-05-01

    Rapid, in situ, and label-free chemical analysis in microfluidic devices is highly desirable. FT-IR spectroscopic imaging has previously been shown to be a powerful tool to visualize the distribution of different chemicals in flows in a microfluidic device at near video rate imaging speed without tracers or dyes. This paper demonstrates the possibility of using this imaging technology to capture the chemical information of all reactants and products at different points in time and space in a two-phase system. Differences in the rates of chemical reactions in laminar flow and segmented flow systems are also compared. Neutralization of benzoic acid in decanol with disodium phosphate in water has been used as the model reaction. Quantitative information, such as concentration profiles of reactant and products, can be extracted from the imaging data. The same feed flow rate was used in both the laminar flow and segmented flow systems. The laminar flow pattern was achieved using a plain wide T-junction, whereas the segmented flow was achieved by introducing a narrowed section and a nozzle at the T-junction. The results show that the reaction rate is limited by diffusion and is much slower with the laminar flow pattern, whereas the reaction is completed more quickly in the segmented flow due to better mixing.

  14. FT-IR, FT-Raman spectra and DFT calculations of melaminium perchlorate monohydrate

    Science.gov (United States)

    Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Renganathan, N. G.; Gunasekaran, S.; Anbalagan, G.

    2013-08-01

    Melaminium perchlorate monohydrate (MPM), an organic material has been synthesized by slow solvent evaporation method at room temperature. Powder X-ray diffraction analysis confirms that MPM crystal belongs to triclinic system with space group P-1. FTIR and FT Raman spectra are recorded at room temperature. Functional group assignment has been made for the melaminium cations and perchlorate anions. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory (DFT) calculations using Firefly (PC GAMESS) version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with experimental values. The assignment of the bands has been made on the basis of the calculated PED. The Mulliken charges, HOMO-LUMO orbital energies are analyzed directly from Firefly program log files and graphically illustrated. HOMO-LUMO energy gap and other related molecular properties are also calculated. The theoretically constructed FT-IR and FT-Raman spectra of MPM coincide with the experimental one. The chemical structure of the compound has been established by 1H and 13C NMR spectra. No detectable signal was observed during powder test for second harmonic generation.

  15. Near infrared spectroscopy and exercise

    International Nuclear Information System (INIS)

    Angus, Caroline

    2002-01-01

    Near infrared spectroscopy (NIRS) provides a non-invasive method for the continuous monitoring of changes in tissue oxygenation and blood volume during aerobic exercise. During incremental exercise in adult subjects there was a positive correlation between lactate threshold (measured by blood sampling) and changes in the rate of muscle deoxygenation (measured by NIRS). However, the 7% failure rate for the NIRS test mitigated against the general use of this method. NIRS did not provide a valid method for LT determination in an adolescent population. NIRS was then used to examine whether haemodynamic changes could be a contributing factor to the mechanism underlying the cross-transfer effect. During a one-legged incremental aerobic exercise test the muscle was more deoxygenated in the exercising leg than in the non-exercising leg, consistent with oxygen consumption outstripping blood flow to the exercising limb. However, muscle blood volume increased equally in both legs. This suggests that blood flow may be raised to similar levels in both the legs; although local factors may signal an increase in blood volume, this effect is expressed in both legs. Muscle blood flow and changes in muscle blood volume were then measured directly by NIRS during an incremental one-arm aerobic exercise test. There was no significant difference in either blood volume or blood flow in the two arms at the end of the test. In the non-exercising arm changes in blood flow and blood volume were measured throughout the protocol. At higher exercise intensities, blood volume continued to rise as muscle blood flow plateaued, indicating that blood volume changes become independent of changes in blood flow. Finally, the effect of different training regimes on changes in muscle blood volume was examined. Subjects were assigned to a training group; two-arm training, one-arm training or a control group. Training did not affect blood volume changes during two-arm exercise. However, during one

  16. CO 2 Capture Capacity and Swelling Measurements of Liquid-like Nanoparticle Organic Hybrid Materials via Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy

    KAUST Repository

    Park, Youngjune

    2012-01-12

    Novel nanoparticle organic hybrid materials (NOHMs), which are comprised of organic oligomers or polymers tethered to an inorganic nanosized cores of various sizes, have been synthesized, and their solvating property for CO 2 was investigated using attenuated total reflectance (ATR) Fourier transform infrared (FT-IR) spectroscopy. Simultaneous measurements of CO 2 capture capacity and swelling behaviors of polyetheramine (Jeffamine M-2070) and its corresponding NOHMs (NOHM-I-PE2070) were reported at temperatures of (298, 308, 323 and 353) K and CO 2 pressure conditions ranging from (0 to 5.5) MPa. The polymeric canopy, or polymer bound to the nanoparticle surface, showed significantly less swelling behavior with enhanced or comparable CO 2 capture capacity compared to pure unbound polyetheramine. © 2011 American Chemical Society.

  17. Determination of Lubricants on Ball Bearings by FT-IR using an Integrating Sphere

    Science.gov (United States)

    Street, K. W.; Pepper, S. V.; Wright, A.

    2003-01-01

    The lifetime determination of space lubricants is done at our facility by accelerated testing. Several micrograms of lubricant are deposited on the surface of a ball by syringing tens of micro liters of dilute lubricant solution. The solvent evaporates and the mass of lubricant is determined by twenty weighings near the balance reliability limit. This process is timely but does not produce a good correlation between the mass of lubricant and the volume of solution applied, as would be expected. The amount of lubricant deposited on a ball can be determined directly by Fourier Transform - Infrared Spectroscopy using an integrating sphere. In this paper, we discuss reasons for choosing this methodology, optimization of quantification conditions and potential applications for the technique. The volume of lubricant solution applied to the ball gives better correlation to the IR intensity than does the weight.

  18. Infrared spectroscopy with synchrotron radiation

    International Nuclear Information System (INIS)

    Lagarde, P.

    1978-01-01

    Storage rings are normally used as sources of radiation in the X-ray and the u.v. part of the spectrum. It is shown that, with a specially designed component, a storage ring like ACO at Orsay is a very powerful far-infrared source, whose advantages over classical wide band sources are reviewed. (author)

  19. Identification of urushi coated films taken from ancient Buddha images by using PIXE, FT-IR, and organic elemental analysis

    International Nuclear Information System (INIS)

    Kagemori, N.; Umemura, K.; Yoshimura, T.; Inoue, M.; Kawai, S.; Yano, K.; Sera, K.; Futatsugawa, S.; Nakamura, Y.

    1999-01-01

    Six types of samples including urushi, urushi tree and black coating films taken from ancient Buddha images were examined by analyses of PIXE, organic element and FT-IR to identify with urushi or another material. Based on the results of three analytical experiments above mentioned, the coating materials aging over hundreds of years were identified with weathered urushi films mixed with other material. Further investigation may reveal the urushi coating techniques used in the past. (author)

  20. Mid-infrared spectroscopy using optical waveguides in the marine environment

    International Nuclear Information System (INIS)

    Kraft, M.

    2000-05-01

    As part of the European research project SOFIE - 'Spectroscopy using Optical Fibers in the Marine Environment', a portable sensor system for chlorinated hydrocarbons and monocyclic aromatic hydrocarbons in seawater has been developed. A robust, miniaturized FT-IR spectrometer for in-situ underwater pollution monitoring applications was designed and built, based on parts from a Bruker Vector 22 FT-IR instrument. The assembled instrument, enclosed in a sealed aluminum pressure vessel is capable of maintenance-free operation in the oceans down to depths of 300 meters. It can be incorporated either in a tow frame or a remotely operated vehicle. A suitable sensor head geometry, optimized in terms of sensitivity and hydrodynamics alike, was developed and connected to the underwater FT-IR spectrometer. Due to the modular design, various sensor head configurations can be realized, ensuring easy adaptation of the instrument to future tasks. In a laboratory set-up using an ATR-crystal as a simplified sensor head, the sensor performance was investigated. The sensor is capable of detecting a wide range of chlorinated hydrocarbons and monocyclic aromatic hydrocarbons in sea- and river water down to the low ppb-range. Varying amounts of salinity, turbidity or humin acids, as well as seawater pollutants like aliphatic hydrocarbons or phenols, do not influence the sensor characteristics. In addition, the sensor exhibits a good long-time stability and a low susceptibility to sensor fouling. (author)

  1. Infrared and x-ray photoelectron spectroscopic studies on sodium borosilicate glass interacted with thermally oxidized aluminides formed on alloy 690

    International Nuclear Information System (INIS)

    Yusufali, C.; Dutta, R.S.; Dey, G.K.; Kshirsagar, R.J.; Jagannath; Mishra, R.K.

    2012-01-01

    Thermally oxidized aluminides formed on Ni-Cr-Fe based superalloy 690 substrates were subjected to interaction with sodium borosilicate melt (used as matrices for immobilization of high-level radioactive liquid waste) at 1248 K for 192 hours. After the interaction, Fourier-transform infrared (FT-IR) spectroscopy analysis of glass samples indicated the incorporation of Al in the glass network. X-ray photoelectron spectroscopy (XPS) of glass specimens revealed modified glass structure. (author)

  2. [Research on Rapid Discrimination of Edible Oil by ATR Infrared Spectroscopy].

    Science.gov (United States)

    Ma, Xiao; Yuan, Hong-fu; Song, Chun-feng; Hu, Ai-qin; Li, Xiao-yu; Zhao, Zhong; Li, Xiu-qin; Guo Zhen; Zhu, Zhi-qiang

    2015-07-01

    A rapid discrimination method of edible oils, KL-BP model, was proposed by attenuated total reflectance infrared spectroscopy. The model extracts the characteristic of classification from source data by KL and reduces data dimension at the same time. Then the neural network model is constructed by the new data which as the input of the model. 84 edible oil samples which include sesame oil, corn oil, canola oil, blend oil, sunflower oil, peanut oil, olive oil, soybean oil and tea seed oil, were collected and their infrared spectra determined using an ATR FT-IR spectrometer. In order to compare the method performance, principal component analysis (PCA) direct-classification model, KL direct-classification model, PLS-DA model, PCA-BP model and KL-BP model are constructed in this paper. The results show that the recognition rates of PCA, PCA-BP, KL, PLS-DA and KL-BP are 59.1%, 68.2%, 77.3%, 77.3% and 90.9% for discriminating the 9 kinds of edible oils, respectively. KL extracts the eigenvector which make the distance between different class and distance of every class ratio is the largest. So the method can get much more classify information than PCA. BP neural network can effectively enhance the classification ability and accuracy. Taking full of the advantages of KL in extracting more category information in dimension reducing and the features of BP neural network in self-learning, adaptive, nonlinear, the KL-BP method has the best classification ability and recognition accuracy and great importance for rapidly recognizing edible oil in practice.

  3. Yersinia enterocolitica in Diagnostic Fecal Samples from European Dogs and Cats: Identification by Fourier Transform Infrared Spectroscopy and Matrix-Assisted Laser Desorption Ionization–Time of Flight Mass Spectrometry

    Science.gov (United States)

    Stamm, Ivonne; Hailer, Mandy; Depner, Barbara; Kopp, Peter A.

    2013-01-01

    Yersinia enterocolitica is the main cause of yersiniosis in Europe, one of the five main bacterial gastrointestinal diseases of humans. Beside pigs, companion animals, especially dogs and cats, were repeatedly discussed in the past as a possible source of pathogenic Y. enterocolitica. To investigate the presence and types of Y. enterocolitica in companion animals, a total of 4,325 diagnostic fecal samples from dogs and 2,624 samples from cats were tested. The isolates obtained were differentiated by using matrix-assisted laser desorption ionization–time of flight mass spectrometry (MALDI-TOF MS) and Fourier transform infrared spectroscopy (FT-IR). Isolated Y. enterocolitica strains were bioserotyped. The detection of the ail gene by PCR and confirmation by FT-IR were used as a pathogenicity marker. Y. enterocolitica strains were isolated from 198 (4.6%) of the dog and 8 (0.3%) of the cat fecal samples investigated. One hundred seventy-nine isolates from dogs were analyzed in detail. The virulence factor Ail was detected in 91.6% of isolates. Isolates of biotype 4 (54.7%) and, to a lesser extent, biotypes 2 (23.5%), 3 (11.2%), and 5 (2.2%) were detected. The remaining 8.4% of strains belonged to the ail-negative biotype 1A. All 7 isolates from cats that were investigated in detail were ail positive. These results indicate that companion animals could be a relevant reservoir for a broad range of presumptively human-pathogenic Y. enterocolitica types. MALDI-TOF MS and FT-IR proved to be valuable methods for the rapid identification of Y. enterocolitica, especially in regard to the large number of samples that were investigated in a short time frame. PMID:23284028

  4. Yersinia enterocolitica in diagnostic fecal samples from European dogs and cats: identification by fourier transform infrared spectroscopy and matrix-assisted laser desorption ionization-time of flight mass spectrometry.

    Science.gov (United States)

    Stamm, Ivonne; Hailer, Mandy; Depner, Barbara; Kopp, Peter A; Rau, Jörg

    2013-03-01

    Yersinia enterocolitica is the main cause of yersiniosis in Europe, one of the five main bacterial gastrointestinal diseases of humans. Beside pigs, companion animals, especially dogs and cats, were repeatedly discussed in the past as a possible source of pathogenic Y. enterocolitica. To investigate the presence and types of Y. enterocolitica in companion animals, a total of 4,325 diagnostic fecal samples from dogs and 2,624 samples from cats were tested. The isolates obtained were differentiated by using matrix-assisted laser desorption ionization-time of flight mass spectrometry (MALDI-TOF MS) and Fourier transform infrared spectroscopy (FT-IR). Isolated Y. enterocolitica strains were bioserotyped. The detection of the ail gene by PCR and confirmation by FT-IR were used as a pathogenicity marker. Y. enterocolitica strains were isolated from 198 (4.6%) of the dog and 8 (0.3%) of the cat fecal samples investigated. One hundred seventy-nine isolates from dogs were analyzed in detail. The virulence factor Ail was detected in 91.6% of isolates. Isolates of biotype 4 (54.7%) and, to a lesser extent, biotypes 2 (23.5%), 3 (11.2%), and 5 (2.2%) were detected. The remaining 8.4% of strains belonged to the ail-negative biotype 1A. All 7 isolates from cats that were investigated in detail were ail positive. These results indicate that companion animals could be a relevant reservoir for a broad range of presumptively human-pathogenic Y. enterocolitica types. MALDI-TOF MS and FT-IR proved to be valuable methods for the rapid identification of Y. enterocolitica, especially in regard to the large number of samples that were investigated in a short time frame.

  5. Application of infrared spectroscopy in the identification of Ewing sarcoma: A preliminary report

    Science.gov (United States)

    Chaber, Radosław; Łach, Kornelia; Szmuc, Kamil; Michalak, Elżbieta; Raciborska, Anna; Mazur, Damian; Machaczka, Maciej; Cebulski, Józef

    2017-06-01

    Fourier transform infrared (FTIR) spectroscopy is a highly sensitive, non-invasive analytical technique that can provide information about molecular changes in a biological sample. FTIR spectrum is a sum of the frequencies of many biomolecules which reveals a biochemical fingerprint for mineral identification, and can be analyzed for information about the mineral structure of malignant cells. This gives us the potential to differentiate tumor cells from normal cells in the early stage of relapse, before the tumor cells would be detectable in light microscopy. Ewing sarcoma (ES) is the second most common malignant bone tumor found in children and adolescents. ES affects annually almost 3 persons/1,000,000 mostly children and young adults under 20 years of age annually. ES originates from primitive, low-differentiated neuroectodermal cells. The current standard of therapy for ES is the surgical resection of the primary tumor and metastasis in combination with the chemo- and radiotherapy. The aim of this study was to compare the spectra of ES bone samples and the spectra of normal bone tissues, analyzed before and after induction chemotherapy, by means of FTIR spectroscopy. Six patients with ES affecting bones aged 5.5-16.5 years (median age 11.2 years), who were treated between 2011 and 2015, were included to the study. In all analyzed patients, the diagnosis of ES and the assessment of response to the chemotherapy were performed according to the Euro-EWING-2008 protocol. The Fourier transform infrared spectroscope (FT-IR; Vertex 70v from Bruker) was used in this study. Tissue specimens were applied to the attenuated total reflection (ATR) in the infrared (IR) radiation from the mid-infrared range using a single-reflection snap ATR crystal diamond. In the FTIR spectra we observed a shift in the wave number of the phosphate ion (from 3 to 26 [cm-1]) associated with the presence of tumor tissue. After chemotherapy, a change of the FTIR spectrum was associated with the

  6. Nanoscale Infrared Spectroscopy of Biopolymeric Materials

    Science.gov (United States)

    Curtis Marcott; Michael Lo; Kevin Kjoller; Craig Prater; Roshan Shetty; Joseph Jakes; Isao Noda

    2012-01-01

    Atomic Force Microscopy (AFM) and infrared (IR) spectroscopy have been combined in a single instrument capable of producing 100 nm spatial resolution IR spectra and images. This new capability enables the spectroscopic characterization of biomaterial domains at levels not previously possible. A tunable IR laser source generating pulses on the order of 10 ns was used...

  7. Near Infrared Spectroscopy Systems for Tissue Oximetry

    DEFF Research Database (Denmark)

    Petersen, Søren Dahl

    for other medical applications. The tissue oximeters are realised by incorporation of pn-diodes into the silicon in order to form arrays of infrared detectors. These arrays can then be used for spatially resolved spectroscopy measurements, with the targeted end user being prematurely born infant children...

  8. FT-IR studies on the acidity of gallium-substituted mesoporous MCM-41 silica

    International Nuclear Information System (INIS)

    Turnes Palomino, Gemma; Jose Cuart Pascual, Juan; Rodriguez Delgado, Montserrat; Bernardo Parra, Jose; Otero Arean, Carlos

    2004-01-01

    Gallium-containing mesoporous MCM-41 silica was synthesized at a nominal Si:Ga ratio of 16:1. Synthesis was carried out from a parent gel containing no cations other than NH 4 + and cetyltrimethylammonium (template), so that following thermolysis of the template agent and ammonium ions the protonic form, H-GaMCM-41, was obtained. Powder X-ray diffraction showed the characteristic pattern of MCM-41-type materials, and nitrogen adsorption at 77 K lead to a value of 535 m 2 g -1 for the specific (BET) surface area. Infrared spectroscopy of carbon monoxide adsorbed at 77 K, and of pyridine and lutidine adsorbed at room temperature, showed the presence in H-GaMCM-41 of both Broensted and Lewis acid sites. Broensted acidity, assigned to structural Si(OH)Ga groups, was most distinctively proved by protonation of both pyridine and lutidine. Lewis acidity (coordinatively unsaturated Ga 3+ ions) showed up by formation of the characteristic Lewis-type adducts with both CO and pyridine

  9. Infrared spectroscopy of ionic clusters

    International Nuclear Information System (INIS)

    Price, J.M.

    1990-11-01

    This thesis describes new experiments wherein the infrared vibrational predissociation spectra of a number of mass-selected ionic cluster systems have been obtained and analyzed in the 2600 to 4000 cm -1 region. The species studied include: the hydrated hydronium ions, H 3 O + (H 2 O) 3 -10 , ammoniated ammonium ions, NH 4 + (NH 3 ) 1 -10 and cluster ions involving both water and ammonia around an ammonium ion core, (mixed clusters) NH 4 + (NH 3 ) n (H 2 O) m (n+m=4). In each case, the spectra reveal well resolved structures that can be assigned to transitions arising from the vibrational motions of both the ion core of the clusters and the surrounding neutral solvent molecules. 154 refs., 19 figs., 8 tabs

  10. Infrared spectroscopy of ionic clusters

    Energy Technology Data Exchange (ETDEWEB)

    Price, J.M. (California Univ., Berkeley, CA (USA). Dept. of Chemistry Lawrence Berkeley Lab., CA (USA))

    1990-11-01

    This thesis describes new experiments wherein the infrared vibrational predissociation spectra of a number of mass-selected ionic cluster systems have been obtained and analyzed in the 2600 to 4000 cm{sup {minus}1} region. The species studied include: the hydrated hydronium ions, H{sub 3}O{sup +} (H{sub 2}O){sub 3 {minus}10}, ammoniated ammonium ions, NH{sub 4}{sup +}(NH{sub 3}){sub 1 {minus}10} and cluster ions involving both water and ammonia around an ammonium ion core, (mixed clusters) NH{sub 4}{sup +}(NH{sub 3}){sub n}(H{sub 2}O){sub m} (n+m=4). In each case, the spectra reveal well resolved structures that can be assigned to transitions arising from the vibrational motions of both the ion core of the clusters and the surrounding neutral solvent molecules. 154 refs., 19 figs., 8 tabs.

  11. Near-infrared spectroscopy for cocrystal screening

    DEFF Research Database (Denmark)

    Allesø, Morten; Velaga, Sitaram; Alhalaweh, Amjad

    2008-01-01

    Near-infrared (NIR) spectroscopy is a well-established technique for solid-state analysis, providing fast, noninvasive measurements. The use of NIR spectroscopy for polymorph screening and the associated advantages have recently been demonstrated. The objective of this work was to evaluate...... the analytical potential of NIR spectroscopy for cocrystal screening using Raman spectroscopy as a comparative method. Indomethacin was used as the parent molecule, while saccharin and l-aspartic acid were chosen as guest molecules. Molar ratios of 1:1 for each system were subjected to two types of preparative...... retained in a physical mixture with the guest molecule, while liquid-assisted cogrinding did not induce any changes in the crystal lattice. The good chemical peak selectivity of Raman spectroscopy allowed a straightforward interpretation of sample data by analyzing peak positions and comparing to those...

  12. Low temperature FT-IR and molecular orbital study of N,N-dimethylglycine methyl ester: Proof for different ground conformational states in gas phase and in condensed media

    OpenAIRE

    Gómez-Zavaglia, A.; Fausto, R.

    2002-01-01

    N,N-dimethylglycine methyl ester (DMG-Me) was studied by FT-IR spectroscopy under several experimental conditions, including low temperature solid state and isolated in low temperature inert gas matrices, and by molecular orbital calculations. In agreement with the theoretical predictions, the experimental data show that in the gaseous phase the most stable conformer (ASC) has the ester group in cis configuration and the N–C–CO and Lp–N–C–C (Lp=lone electron pair) dihedral angles equal to 0° ...

  13. FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method.

    Science.gov (United States)

    Subashchandrabose, S; Saleem, H; Erdogdu, Y; Rajarajan, G; Thanikachalam, V

    2011-11-01

    FT-Raman and FT-IR spectra were recorded for 3-pentyl-2,6-diphenylpiperidin-4-one (PDPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, infrared and the Raman scattering intensities were computed using DFT/6-31G(d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the infrared and Raman spectra, based on the total energy distribution (TED) of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated and compared with X-ray diffraction data. This comparison was good agreement. The intra-molecular charge transfer was calculated by means of natural bond orbital analysis (NBO). Hyperconjugative interaction energy was more during the π-π* transition. Energy gap of the molecule was found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculation. Copyright © 2011 Elsevier B.V. All rights reserved.

  14. Quantum mechanical, spectroscopic studies (FT-IR, FT-Raman, NMR, UV) and normal coordinates analysis on 3-([2-(diaminomethyleneamino) thiazol-4-yl] methylthio)-N'-sulfamoylpropanimidamide

    Science.gov (United States)

    Muthu, S.; Uma Maheswari, J.; Sundius, Tom

    2013-05-01

    Famotidine (3-([2-(diaminomethyleneamino) thiazol-4-yl] methylthio)-N'-sulfamoylpropanimidamide) is a histamine H2-receptor antagonist that inhibits stomach acid production, and it is commonly used in the treatment of peptic ulcer disease (PUD) and gastroesophageal reflux disease (GERD/GORD). Quantum chemical calculations of the equilibrium geometry of famotidine in the ground state were carried out using density functional theory (DFT/B3LYP) with the 6-311G(d,p) basis set. In addition, harmonic vibrational frequencies, infrared intensities and Raman activities were calculated at the same level of theory. A detailed interpretation of the infrared and Raman spectrum of the drug is also reported. Theoretical simulations of the FT-IR, and FT-Raman spectra of the title compound have been calculated. Good correlations between the experimental 1H and 13C NMR chemical shifts and calculated GIAO shielding tensors were found. The results of the energy and oscillator strength calculations by time-dependent density functional theory (TD-DFT) supplement the experimental findings. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis were presented. The dipole moment, linear polarizability and first order hyperpolarizability values were also computed. The linear polarizability and first order hyperpolarizabilities of the studied molecule indicate that the compound is a good candidate for nonlinear optical materials.

  15. Infrared spectroscopy by use of synchrotron radiation

    International Nuclear Information System (INIS)

    Nanba, Takao

    1991-01-01

    During five years since the author wrote the paper on the utilization of synchrotron radiation in long wavelength region, it seems to be recognized that in synchrotron radiation, the light from infrared to milli wave can be utilized, and is considerably useful. Recently the research on coherent synchrotron radiation in this region using electron linac has been developed by Tohoku University group, and the high capability of synchrotron radiation as light source is verified. This paper is the report on the infrared spectroscopic research using incoherent synchrotron radiation obtained from the deflection electromagnet part of electron storage rings. Synchrotron radiation is high luminance white light source including from X-ray to micro wave. The example of research that the author carried out at UVSOR is reported, and the perspective in near future is mentioned. Synchrotron radiation as the light source for infrared spectroscopy, the intensity and dimensions of the light source, far infrared region and mid infrared region, far infrared high pressure spectroscopic experiment, and the heightening of luminance of synchrotron radiation as infrared light source are described. (K.I.)

  16. Caracterização por FT-IR da superfície de borracha EPDM tratada via plasma por micro-ondas FT-IR characterization of EPDM rubber surface treated by microwave plasma

    Directory of Open Access Journals (Sweden)

    Renata P. dos Santos

    2012-01-01

    Full Text Available A superfície de uma borracha de etileno-propileno-dieno (EPDM vulcanizada foi modificada via plasma por microondas, com gases Ar, Ar/O2, N2/O2 e N2/H2, tendo como objetivo melhorar as propriedades adesivas da superfície. A técnica FT-IR/UATR foi escolhida para caracterizar as superfícies após tratamento, pois apresentou menor interferência dos ingredientes da formulação da EPDM, dentre as técnicas analisadas (ATR/KRS-5 e Ge. Grupos oxigenados foram inseridos na superfície da amostra tratada, mesmo quando não foi utilizado o oxigênio, pois estes grupos foram formados quando a superfície ativada foi exposta à atmosfera. Já em tratamentos contendo N2, grupos oxigenados e possíveis grupos nitrogenados foram identificados por FT-IR. Redução nos valores do ângulo de contato, aumento no trabalho de adesão e aumento no ensaio de resistência ao descascamento (EPDM × Poliuretano foram observados após tratamento com Ar e N2/H2, resultando em melhora nas propriedades adesivas da superfície tratada.The surface of a vulcanized ethylene propylene diene monomer (EPDM rubber was modified by microwave plasma in Ar, Ar/O2, N2/O2 and N2/H2 in order to improve the adhesion properties. Surface modification was characterized by FT-IR/UATR, because this technique showed smaller interference of ingredients of EPDM formulation in comparison with other techniques used (ATR KRS-5 and Ge. Oxygenated groups were introduced in the EPDM surface after treatment, even in treatments without oxygen. Theses groups were formed when the activated surface was exposed to the atmosphere. In treatments with nitrogen, oxygenated and possible nitrogenated groups were identified by FT-IR. Reduction in the contact angle, increase in the work of adhesion and increase in the peel strength (EPDM × Polyurethane were observed after treatment with Ar and N2/H2, resulting in improved adhesion properties of the modified surface.

  17. Fourier transform-infrared spectroscopic methods for microbial ecology: analysis of bacteria, bacteria-polymer mixtures and biofilms

    Science.gov (United States)

    Nichols, P. D.; Henson, J. M.; Guckert, J. B.; Nivens, D. E.; White, D. C.

    1985-01-01

    Fourier transform-infrared (FT-IR) spectroscopy has been used to rapidly and nondestructively analyze bacteria, bacteria-polymer mixtures, digester samples and microbial biofilms. Diffuse reflectance FT-IR (DRIFT) analysis of freeze-dried, powdered samples offered a means of obtaining structural information. The bacteria examined were divided into two groups. The first group was characterized by a dominant amide I band and the second group of organisms displayed an additional strong carbonyl stretch at approximately 1740 cm-1. The differences illustrated by the subtraction spectra obtained for microbes of the two groups suggest that FT-IR spectroscopy can be utilized to recognize differences in microbial community structure. Calculation of specific band ratios has enabled the composition of bacteria and extracellular or intracellular storage product polymer mixtures to be determined for bacteria-gum arabic (amide I/carbohydrate C-O approximately 1150 cm-1) and bacteria-poly-beta-hydroxybutyrate (amide I/carbonyl approximately 1740 cm-1). The key band ratios correlate with the compositions of the material and provide useful information for the application of FT-IR spectroscopy to environmental biofilm samples and for distinguishing bacteria grown under differing nutrient conditions. DRIFT spectra have been obtained for biofilms produced by Vibrio natriegens on stainless steel disks. Between 48 and 144 h, an increase in bands at approximately 1440 and 1090 cm-1 was seen in FT-IR spectra of the V. natriegens biofilm. DRIFT spectra of mixed culture effluents of anaerobic digesters show differences induced by shifts in input feedstocks. The use of flow-through attenuated total reflectance has permitted in situ real-time changes in biofilm formation to be monitored and provides a powerful tool for understanding the interactions within adherent microbial consortia.

  18. ac impedance, DSC and FT-IR investigations on (x)PVAc-(1 - x)PVdF blends with LiClO4

    International Nuclear Information System (INIS)

    Baskaran, R.; Selvasekarapandian, S.; Kuwata, N.; Kawamura, J.; Hattori, T.

    2006-01-01

    The blended polymer electrolytes comprising poly(vinyl acetate) (PVAc)-poly(vinylidene fluoride) (PVdF) have been prepared for different blend composition with constant lithium perchlorate (LiClO 4 ) ratio by solution casting technique. The formation of the blend polymer electrolyte complex has been confirmed by FT-IR spectroscopy analysis. DSC analysis has been performed in order to observe the change in transition temperature that is caused by the blending of polymers and addition of LiClO 4 . The ac impedance and dielectric spectroscopy studies are carried out on the blended matrix to identify the optimized blend composition, which is having high ionic conductivity. The temperature dependence of conductivity of the polymer electrolytes is found to follow VTF type equation. The high ionic conductivity of 6.4 x 10 -4 S cm -1 at 343 K has been observed for blended polymer electrolyte having blend ratio 75:25 (PVAc:PVdF). The ionic transference number of mobile ions has been estimated by Wagner's polarization method and the value is reported to be t ion is 0.95-0.98 for all the blended samples. The modulus spectra reveal the non-Debye nature and distribution of relaxation times of the samples. The dielectric spectra show the low frequency dispersion, which implies the space charge effects arising from the electrodes

  19. Femtosecond infrared spectroscopy: study, development and applications

    International Nuclear Information System (INIS)

    Bonvalet, Adeline

    1997-01-01

    This work has been devoted to the development and the applications of a new technique of infrared (5-20 μm) spectroscopy allowing a temporal resolution of 100 fs. This technique relies on a source of ultrashort infrared pulses obtained by frequency mixing in a nonlinear material. In particular, the optical rectification of 12-fs visible pulses in gallium arsenide has allowed us to obtain 40-fs infrared pulses with a spectrum extending from 5 pm up to 15 μm. Spectral resolution has been achieved by Fourier transform spectroscopy, using a novel device we have called Diffracting FTIR. These developments allow to study inter-subband transitions in quantum-well structures. The inter-subband relaxation time has been measured by a pump-probe experiment, in which the sample was excited with a visible pulse, and the variations of inter-subband absorption probed with an infrared pulse. Besides, we have developed a method of coherent emission spectroscopy allowing to monitor the electric field emitted by coherent charge oscillations in quantum wells. The decay of the oscillations due to the loss of coherence between excited levels yields a direct measurement of the dephasing time between these levels. Other applications include biological macromolecules like reaction centers of photosynthetic bacteria. We have shown that we were able to monitor variations of infrared absorption of about 10 -4 optical densities with a temporal resolution of 100 fs. This would constitute a relevant tool to study the role of molecular vibrations during the primary steps of biological processes. (author) [fr

  20. Infrared spectroscopy of some organocobalt (III) compounds

    International Nuclear Information System (INIS)

    Benedetti, A.V.; Mauro, A.E.

    1982-01-01

    The compounds [MeCo(DH) 2 py], [MeCo(DH) 2 H 2 O] (M = methyl; DH = dimethyl-glyoxymate; py = pyridine) and others of general formulae [Co(L)(H 2 O) 2 ] ClO 4 , where L = SALOPHEN = bis (salicylaldehyde)-o-phenylenediimine; SALCN = 1,2-bis (salicylaldehyde) cyclohexylenediimine; SALEN = bis (salicylaldehyde) ethylenediimine; BAE = bis (acetylacetone)-ethylenediimine were synthesized and studied by infrared spectroscopy. The frequencies observed have been assigned to specific group vibrations. (Author) [pt

  1. A Comprehensive and Comparative Study of Wolfiporia extensa Cultivation Regions by Fourier Transform Infrared Spectroscopy and Ultra-Fast Liquid Chromatography

    Science.gov (United States)

    Li, Yan; Zhang, Ji; Li, Tao; Liu, Honggao

    2016-01-01

    Nowadays, Wolfiporia extensa as a popular raw material in food and medicine industry has received increasing interests. Due to supply shortage, this species of edible and medicinal mushroom has been cultivated in some provinces of China. In the present study, cultivated W. extensa collected from six regions in Yunnan Province of China were analyzed by an integrated method based on Fourier transform infrared (FT-IR) spectroscopy and ultra-fast liquid chromatography (UFLC) coupled with multivariate analysis including partial least squares discriminant analysis (PLS-DA) and hierarchical cluster analysis (HCA) in order to investigate the differences and similarities in different origins and parts. In the tested mushroom samples, characteristic FT-IR spectra were obtained for acquiring comprehensive fuzz chemical information and pachymic acid was determinated as a biomarker in the meantime. From the results, the comparison of samples was achieved successfully according to their geographical regions and different parts. All the samples displayed regional dependence and the inner parts showed better quality consistency. In addition, the chemical constituents of cultivated W. extensa could be also affected by the cultivation methods. Meanwhile, there was an interesting finding that the soil properties of cultivation regions may have a relationship with the chemical constituents of the epidermis of soil-cultured W. extensa, rather than the inner parts. Collectively, it demonstrated that the present study could provide comprehensive chemical evidence for the critical complement of quality evaluation on the cultivated W. extensa. Moreover, it may be available for the further researches of complicated mushrooms in practice. PMID:28036354

  2. A Comprehensive and Comparative Study of Wolfiporia extensa Cultivation Regions by Fourier Transform Infrared Spectroscopy and Ultra-Fast Liquid Chromatography.

    Directory of Open Access Journals (Sweden)

    Yan Li

    Full Text Available Nowadays, Wolfiporia extensa as a popular raw material in food and medicine industry has received increasing interests. Due to supply shortage, this species of edible and medicinal mushroom has been cultivated in some provinces of China. In the present study, cultivated W. extensa collected from six regions in Yunnan Province of China were analyzed by an integrated method based on Fourier transform infrared (FT-IR spectroscopy and ultra-fast liquid chromatography (UFLC coupled with multivariate analysis including partial least squares discriminant analysis (PLS-DA and hierarchical cluster analysis (HCA in order to investigate the differences and similarities in different origins and parts. In the tested mushroom samples, characteristic FT-IR spectra were obtained for acquiring comprehensive fuzz chemical information and pachymic acid was determinated as a biomarker in the meantime. From the results, the comparison of samples was achieved successfully according to their geographical regions and different parts. All the samples displayed regional dependence and the inner parts showed better quality consistency. In addition, the chemical constituents of cultivated W. extensa could be also affected by the cultivation methods. Meanwhile, there was an interesting finding that the soil properties of cultivation regions may have a relationship with the chemical constituents of the epidermis of soil-cultured W. extensa, rather than the inner parts. Collectively, it demonstrated that the present study could provide comprehensive chemical evidence for the critical complement of quality evaluation on the cultivated W. extensa. Moreover, it may be available for the further researches of complicated mushrooms in practice.

  3. Vibrational correlation between conjugated carbonyl and diazo modes studied by single- and dual-frequency two-dimensional infrared spectroscopy

    Science.gov (United States)

    Maekawa, Hiroaki; Sul, Soohwan; Ge, Nien-Hui

    2013-08-01

    We have applied infrared three-pulse photon echo and single- and dual-frequency 2D IR spectroscopy to the ester Cdbnd O and diazo Ndbnd N stretching modes in ethyl diazoacetate (EDA), and investigated their vibrational frequency fluctuations and correlation. The two modes exhibit different vibrational dynamics and 2D lineshape, which are well simulated by frequency-frequency correlation functions (FFCFs) with two decaying components. Although the FT IR spectrum shows a single Cdbnd O band, absolute magnitude 2D IR nonrephasing spectrum displays spectral signatures supporting the presence of cis and trans conformations. The cross-peak inclined toward the anti-diagonal in the dual-frequency 2D IR spectrum, indicating that the frequency fluctuations of the two modes are anticorrelated. This behavior is attributed to anticorrelated change in the bond orders when solvent and structural fluctuations causes EDA to adopt a different mixture of the two dominant resonance structures. The effects of cross FFCF on the cross-peak line shape are discussed.

  4. Vibrational correlation between conjugated carbonyl and diazo modes studied by single- and dual-frequency two-dimensional infrared spectroscopy

    International Nuclear Information System (INIS)

    Maekawa, Hiroaki; Sul, Soohwan; Ge, Nien-Hui

    2013-01-01

    Highlights: ► Vibrational dynamics of conjugated C=O and N=N modes of ethyl diazoacetate was studied. ► Their frequency–frequency correlation functions are different. ► The dual-frequency 2D IR spectrum indicates anticorrelated frequency fluctuations. ► Correlation effects on dual-frequency 2D IR spectra are discussed. ► The existence of cis and trans conformers is revealed in 2D IR spectra. - Abstract: We have applied infrared three-pulse photon echo and single- and dual-frequency 2D IR spectroscopy to the ester C=O and diazo N=N stretching modes in ethyl diazoacetate (EDA), and investigated their vibrational frequency fluctuations and correlation. The two modes exhibit different vibrational dynamics and 2D lineshape, which are well simulated by frequency–frequency correlation functions (FFCFs) with two decaying components. Although the FT IR spectrum shows a single C=O band, absolute magnitude 2D IR nonrephasing spectrum displays spectral signatures supporting the presence of cis and trans conformations. The cross-peak inclined toward the anti-diagonal in the dual-frequency 2D IR spectrum, indicating that the frequency fluctuations of the two modes are anticorrelated. This behavior is attributed to anticorrelated change in the bond orders when solvent and structural fluctuations causes EDA to adopt a different mixture of the two dominant resonance structures. The effects of cross FFCF on the cross-peak line shape are discussed

  5. Vibrational correlation between conjugated carbonyl and diazo modes studied by single- and dual-frequency two-dimensional infrared spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Maekawa, Hiroaki; Sul, Soohwan [Department of Chemistry, University of California at Irvine, Irvine, CA 92697-2025 (United States); Ge, Nien-Hui, E-mail: nhge@uci.edu [Department of Chemistry, University of California at Irvine, Irvine, CA 92697-2025 (United States)

    2013-08-30

    Highlights: ► Vibrational dynamics of conjugated C=O and N=N modes of ethyl diazoacetate was studied. ► Their frequency–frequency correlation functions are different. ► The dual-frequency 2D IR spectrum indicates anticorrelated frequency fluctuations. ► Correlation effects on dual-frequency 2D IR spectra are discussed. ► The existence of cis and trans conformers is revealed in 2D IR spectra. - Abstract: We have applied infrared three-pulse photon echo and single- and dual-frequency 2D IR spectroscopy to the ester C=O and diazo N=N stretching modes in ethyl diazoacetate (EDA), and investigated their vibrational frequency fluctuations and correlation. The two modes exhibit different vibrational dynamics and 2D lineshape, which are well simulated by frequency–frequency correlation functions (FFCFs) with two decaying components. Although the FT IR spectrum shows a single C=O band, absolute magnitude 2D IR nonrephasing spectrum displays spectral signatures supporting the presence of cis and trans conformations. The cross-peak inclined toward the anti-diagonal in the dual-frequency 2D IR spectrum, indicating that the frequency fluctuations of the two modes are anticorrelated. This behavior is attributed to anticorrelated change in the bond orders when solvent and structural fluctuations causes EDA to adopt a different mixture of the two dominant resonance structures. The effects of cross FFCF on the cross-peak line shape are discussed.

  6. Fourier Transform Infrared Absorption Spectroscopy for Quantitative Analysis of Gas Mixtures at Low Temperatures for Homeland Security Applications.

    Science.gov (United States)

    Meier, D C; Benkstein, K D; Hurst, W S; Chu, P M

    2017-05-01

    Performance standard specifications for point chemical vapor detectors are established in ASTM E 2885-13 and ASTM E 2933-13. The performance evaluation of the detectors requires the accurate delivery of known concentrations of the chemical target to the system under test. Referee methods enable the analyte test concentration and associated uncertainties in the analyte test concentration to be validated by independent analysis, which is especially important for reactive analytes. This work extends the capability of a previously demonstrated method for using Fourier transform infrared (FT-IR) absorption spectroscopy for quantitatively evaluating the composition of vapor streams containing hazardous materials at Acute Exposure Guideline Levels (AEGL) to include test conditions colder than laboratory ambient temperatures. The described method covers the use of primary reference spectra to establish analyte concentrations, the generation of secondary reference spectra suitable for measuring analyte concentrations under specified testing environments, and the use of additional reference spectra and spectral profile strategies to mitigate the uncertainties due to impurities and water condensation within the low-temperature (7 °C, -5 °C) test cell. Important benefits of this approach include verification of the test analyte concentration with characterized uncertainties by in situ measurements co-located with the detector under test, near-real-time feedback, and broad applicability to toxic industrial chemicals.

  7. The spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO-LUMO analysis of dansyl chloride

    Science.gov (United States)

    Karabacak, M.; Cinar, M.; Kurt, M.; Poiyamozhi, A.; Sundaraganesan, N.

    2014-01-01

    The solid phase FT-IR and FT-Raman spectra of dansyl chloride (DC) have been recorded in the regions 400-4000 and 50-4000 cm-1, respectively. The spectra have been interpreted in terms of fundamentals modes, combination and overtone bands. The structure of the molecule has been optimized and the structural characteristics have been determined by density functional theory (B3LYP) method with 6-311++G(d,p) as basis set. The vibrational frequencies were calculated for most stable conformer and were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. The infrared and Raman spectra have also been predicted from the calculated intensities. 1H and 13C NMR spectra were recorded and 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. UV-Visible spectrum of the compound was recorded in the region 200-600 nm and the electronic properties HOMO and LUMO energies were measured by time-dependent TD-DFT approach. Nonlinear optical and thermodynamic properties were interpreted. All the calculated results were compared with the available experimental data of the title molecule.

  8. Elastic properties and structural studies on some zinc-borate glasses derived from ultrasonic, FT-IR and X-ray techniques

    International Nuclear Information System (INIS)

    Gaafar, M.S.; El-Aal, N.S. Abd; Gerges, O.W.; El-Amir, G.

    2009-01-01

    Glasses in the system (1 - x) [29Na 2 O- 4Al 2 O 3 - 67B 2 O 3 ]- xZnO (0 ≤ x ≤ 35 mol%), have been prepared by the melt quenching technique. Elastic properties, X-ray and FT-IR spectroscopic studies have been employed to study the role of ZnO on the structure of the investigated glass system. Elastic properties and Debye temperature have been investigated using sound wave velocity measurements at 4 MHz at room temperature. The results showed that the density increases and the molar volume decreases while both sound velocities and the determined glass transition temperatures decrease with increase in x. X-ray and infrared spectra of the glasses reveal that the borate network consists of diborate units and is affected by the increase in the concentration of ZnO content. These results are interpreted in terms of the decrease in the N 4 values (fraction of tetrahedral coordinated boron atoms), and substitution of longer bond lengths of Zn-O in place of shorter B-O bond. The results indicate that Zinc ions have been substituted for boron ions as tetrahedral network former ions. The elastic moduli are observed to increase with the increase of ZnO content.

  9. Archaeometric investigation of red-figured pottery fragments from Gioiosa Guardia (Messina, Sicily) by INAA, FT-IR and TOF-ND techniques

    International Nuclear Information System (INIS)

    Barilaro, D.; Crupi, V.; Interdonato, S.

    2008-01-01

    The present work is addressed to the study of some precious ancient pottery fragments, coming from the archaeological site of Gioiosa Guardia, in the Tirrenean Coast of Sicily. On the basis of historical and aesthetic considerations, the findings are dated back to 6.-5. Century b.C. and show a surface entirely decorated by red-figured technique, typical of Attic production. Many doubts arise about the real provenance of the artefacts. On one side, they could come directly from Greece, as attested by trading patterns between Greece and Southern Italy, on the other side, they could be produced in Sicily under the Greek artistic influence. In order to obtain a detailed characterization of the samples, a microdistruttive investigation was performed by Instrumental Neutron Activation Analysis (INAA), Fourier transform infrared absorption (FT-IR) and a non-invasive analysis by time-of-flight neutron diffraction (TOF-ND). Starting from the identification of the mineralogical and geochemical composition, a correct classification of the shards can be achieved.

  10. FT-IR and thermoluminescence investigation of P2O5-BaO-K2O glass system

    Science.gov (United States)

    Ivascu, C.; Timar-Gabor, A.; Cozar, O.

    2013-11-01

    The 0.5P2O5ṡxBaOṡ(0.5-x)K2O glass system (0≤x≤0.5mol%) is investigated by FT-IR and thermoluminescence as a possible dosimetic material. FT-IR spectra show structural network modifications with the composition variations of the studied glasses. The predominant absorption bands are characterized by two broad peaks near 500 cm-1, two weak peaks around 740 cm-1 and three peaks in the 900-1270 cm-1 region. The shift in the position of the band assigned to asymmetric stretching of PO2- group, υas(PO2-) modes from ˜1100 cm-1 to 1085 cm-1 and the decrease in its relative intensity with the increasing of K2O content shows a network modifier role of this oxide.. Luminescence investigations show that by adding modifier oxides in the phosphate glass a dose dependent TL signals result upon irradiation. Thus P2O5-BaO-K2O glass system is a possible candidate material for dosimetry in the dose 0 - 50 Gy range.

  11. Quantum-chemical, NMR, FT IR, and ESI MS studies of complexes of colchicine with Zn(II).

    Science.gov (United States)

    Jankowski, Wojciech; Kurek, Joanna; Barczyński, Piotr; Hoffmann, Marcin

    2017-04-01

    Colchicine is a tropolone alkaloid from Colchicinum autumnale. It shows antifibrotic, antimitotic, and anti-inflammatory activities, and is used to treat gout and Mediterranean fever. In this work, complexes of colchicine with zinc(II) nitrate were synthesized and investigated using DFT, 1 H and 13 C NMR, FT IR, and ESI MS. The counterpoise-corrected and uncorrected interaction energies of these complexes were calculated. We also calculated their 1 H, 13 C NMR, and IR spectra and compared them with the corresponding experimentally obtained data. According to the ESI MS mass spectra, colchicine forms stable complexes with zinc(II) nitrate that have various stoichiometries: 2:1, 1:1:1, and 2:1:1 with respect to colchichine, Zn(II), and nitrate ion. All of the complexes were investigated using the quantum theory of atoms in molecules (QTAIM). The calculated and the measured spectra showed differences before and after the complexation process. Calculated electron densities and bond critical points indicated the presence of bonds between the ligands and the central cation in the investigated complexes that satisfied the quantum theory of atoms in molecules. Graphical Abstract DFT, NMR, FT IR, ESI MS, QTAIM and puckering studies of complexes of colchicine with Zn(II).

  12. FT-Raman and FT-IR studies of 1:2.5 piroxicam: β-cyclodextrin inclusion compound

    Science.gov (United States)

    Bertoluzza, A.; Rossi, M.; Taddei, P.; Redenti, E.; Zanol, M.; Ventura, P.

    1999-05-01

    The FT-Raman and FT-IR spectra of amorphous 1:2.5 piroxicam (P): β-cyclodextrin (βCD) inclusion compound (PβCD) are presented and discussed in comparison with the spectra of the three main modifications of piroxicam (α,β and monohydrate). In the 1700-1200 cm -1 FT-Raman spectrum of 1:2.5 PβCD inclusion compound the bands of βCD are weak and covered by those stronger of piroxicam, differently from the FT-IR spectrum where the bands of βCD are stronger, so covering a large part of the spectrum. Typical FT-Raman marker bands are assigned for the characterization of the three modifications of piroxicam. The FT-Raman spectrum of 1:2.5 PβCD inclusion compound predominantly shows the bands at about 1465 and 1400 cm -1 of the monohydrate, indicating that piroxicam assumes the zwitterionic structure stabilized by interaction with βCD via electrostatic and hydrogen bonds. The dipolar character of 1:2.5 PβCD inclusion compound improves the solubility and the dissolution rate of piroxicam and thus its rate of absorption.

  13. Effects of curing conditions on the structure of sodium carboxymethyl starch/mineral matrix system: FT-IR investigation.

    Science.gov (United States)

    Kaczmarska, Karolina; Grabowska, Beata; Bobrowski, Artur; Cukrowicz, Sylwia

    2018-04-24

    Strength properties of the microwave cured molding sands containing binders in a form of the aqueous solution of sodium carboxymethyl starch (CMS-Na) are higher than the same molding composition cured by conventional heating. Finding the reason of this effect was the main purpose in this study. Structural changes caused by both physical curing methods of molding sands systems containing mineral matrix (silica sand) and polymer water-soluble binder (CMS-Na) were compared. It was shown, by means of the FT-IR spectroscopic studies, that the activation of the polar groups in the polymer macromolecules structure as well as silanol groups on the mineral matrix surfaces was occurred in the microwave radiation. Binding process in microwave-cured samples was an effect of formation the hydrogen bonds network between hydroxyl and/or carbonyl groups present in polymer and silanol groups present in mineral matrix. FT-IR studies of structural changes in conventional and microwave cured samples confirm that participation of hydrogen bonds is greater after microwave curing than conventional heating. Copyright © 2018 Elsevier B.V. All rights reserved.

  14. Structural investigations on some cadmium-borotellurate glasses using ultrasonic, FT-IR and X-ray techniques

    Energy Technology Data Exchange (ETDEWEB)

    Gaafar, M.S., E-mail: m.gaafar@mu.edu.sa [Physics Department, College of Sciences, Majmaah University (Saudi Arabia); Ultrasonic Laboratory, National Institute for Standards, Tersa Str., P.O. Box 136, El-Haram, El-Giza 12211 (Egypt); Shaarany, I. [Physics Department, College of Sciences, Majmaah University (Saudi Arabia); Physics Department, Faculty of Science, Suez Canal University, Ismailia (Egypt); Alharbi, T. [Physics Department, College of Sciences, Majmaah University (Saudi Arabia)

    2014-12-15

    Highlights: • 50B{sub 2}O{sub 3}–(50 – x)TeO{sub 2}–xCdO glass system has been prepared by melt quenching technique. • Both sound velocities decrease with increase in x. • Studies on the structure of these glasses, have revealed that Cd{sup 2+} ions are incorporated in the form of CdO{sub 6}. - Abstract: Glasses in the system 50B{sub 2}O{sub 3}–(50 − x)TeO{sub 2}–xCdO with different CdO contents (0, 10, 20, 30, 40 and 50 mol%), have been prepared by melt quenching technique. Elastic properties, X-ray and FT-IR spectroscopic studies have been employed to study the role of CdO on the structure of the investigated glass system. Elastic properties and Debye temperature have been investigated using sound wave velocity measurements at 4 MHz at room temperature. The results showed that the density increase and the molar volume decrease while both sound velocities decrease with increase in x. Elastic properties, FT-IR and X-ray diffraction studies on the network structure of these glass structures, have revealed that Cd{sup 2+} ions are incorporated in the form of CdO{sub 6}, decreasing the molar volume and compensate for the decrease in the average coordination number of tellurium atoms which was the reason for the increase in elastic moduli.

  15. Ab initio and DFT study of hydrogen bond interactions between ascorbic acid and dimethylsulfoxide based on FT-IR and FT-Raman spectra

    Science.gov (United States)

    Niazazari, Naser; Zatikyan, Ashkhen L.; Markarian, Shiraz A.

    2013-06-01

    The hydrogen bonding of 1:1 complexes formed between L-ascorbic acid (LAA) and dimethylsulfoxide (DMSO) has been studied by means of ab initio and density functional theory (DFT) calculations. Solutions of L-ascorbic acid (AA) in dimethylsulfoxide (DMSO) have been studied by means of both FT-IR (4000-220 cm-1) and FT-Raman spectroscopy. Ab initio Hartree-Fock (HF) and DFT methods have been used to determine the structure and energies of stable conformers of various types of L-AA/DMSO complexes in gas phase and solution. The basis sets 6-31++G∗∗ and 6-311+G∗ were used to describe the structure, energy, charges and vibrational frequencies of interacting complexes in the gas phase. The optimized geometric parameters and interaction energies for various complexes at different theories have been estimated. Binding energies have been corrected for basis set superposition error (BSSE) and harmonic vibrational frequencies of the structures have been calculated to obtain the stable forms of the complexes. The self-consistent reaction field (SCRF) has been used to calculate the effect of DMSO as the solvent on the geometry, energy and charges of complexes. The solvent effect has been studied using the Onsager models. It is shown that the polarity of the solvent plays an important role on the structures and relative stabilities of different complexes. The results obtained show that there is a satisfactory correlation between experimental and theoretical predictions.

  16. Copper Enhanced Monooxygenase Activity and FT-IR Spectroscopic Characterisation of Biotransformation Products in Trichloroethylene Degrading Bacterium: Stenotrophomonas maltophilia PM102

    Directory of Open Access Journals (Sweden)

    Piyali Mukherjee

    2013-01-01

    Full Text Available Stenotrophomonas maltophilia PM102 (NCBI GenBank Acc. no. JQ797560 is capable of growth on trichloroethylene as the sole carbon source. In this paper, we report the purification and characterisation of oxygenase present in the PM102 isolate. Enzyme activity was found to be induced 10.3-fold in presence of 0.7 mM copper with a further increment to 14.96-fold in presence of 0.05 mM NADH. Optimum temperature for oxygenase activity was recorded at 36∘C. The reported enzyme was found to have enhanced activity at pH 5 and pH 8, indicating presence of two isoforms. Maximum activity was seen on incubation with benzene compared to other substrates like TCE, chloroform, toluene, hexane, and petroleum benzene. Km and Vmax for benzene were 3.8 mM and 340 U/mg/min and those for TCE were 2.1 mM and 170 U/mg/min. The crude enzyme was partially purified by ammonium sulphate precipitation followed by dialysis. Zymogram analysis revealed two isoforms in the 70% purified enzyme fraction. The activity stain was more prominent when the native gel was incubated in benzene as substrate in comparison to TCE. Crude enzyme and purified enzyme fractions were assayed for TCE degradation by the Fujiwara test. TCE biotransformation products were analysed by FT-IR spectroscopy.

  17. Experimental and theoretical studies of (FT-IR, FT-Raman, UV-Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one.

    Science.gov (United States)

    Govindasamy, P; Gunasekaran, S

    2015-01-01

    In this work, the vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4000-50 cm(-1) and 4000-450 cm(-1) respectively for 4-(6-methoxynaphthalen-2-yl) butan-2-one (abbreviated as 4MNBO) molecule. Theoretical calculations were performed by density functional theory (DFT/B3LYP) method using 6-311G(d,p) and 6-311++G(d,p) basis sets. The difference between the observed and calculated wavenumber value of most of the fundamentals were very small. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The UV-Vis spectrum was recorded in the methanol solution. The energy, wavelength and oscillator's strength were calculated by Time Dependent Density Functional Theory (TD-DFT) and matched to the experimental findings. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Thermodynamic properties of 4MNBO at different temperature have been calculated. The molecular electrostatic potential surface (MESP) and Frontier molecular orbital's (FMO's) analysis were investigated using theoretical calculations. Copyright © 2015 Elsevier B.V. All rights reserved.

  18. Analysis of 19th century ceramic fragments excavated from Pirenópolis (Goiás, Brazil) using FT-IR, Raman, XRF and SEM

    Science.gov (United States)

    Freitas, Renato P.; Coelho, Filipe A.; Felix, Valter S.; Pereira, Marcelo O.; de Souza, Marcos André Torres; Anjos, Marcelino J.

    2018-03-01

    This study used Raman, FT-IR and XRF spectroscopy and SEM to analyze ceramic fragments dating from the 19th century, excavated from an old farm in the municipality of Pirenópolis, Goiás, Brazil. The results show that the samples were produced in an open oven at a firing temperature below 500 °C, using raw materials including kaolinite, hematite, magnetite, quartz, microcline, albite, anhydrite, calcite, illite, orthoclase and MnO2. Although the analyses showed similarities in the manufacturing process and the presence of many minerals was common in all samples, multivariate statistical methods (PCA) allowed a more detailed assessment of similarities and differences in the mineral composition of the samples. The results of the PCA showed that the samples excavated in one of the slave quarters (senzalas) group with those excavated at the farmhouse, where the landowner lived, which indicates a paternalistic attitude towards captives, including the sharing of ceramic materials of everyday use.

  19. Application of fiber-optic attenuated total reflection-FT-IR methods for in situ characterization of protein delivery systems in real time.

    Science.gov (United States)

    McFearin, Cathryn L; Sankaranarayanan, Jagadis; Almutairi, Adah

    2011-05-15

    A fiber-optic coupled attenuated total reflection (ATR)-FT-IR spectroscopy technique was applied to the study of two different therapeutic delivery systems, acid degradable hydrogels and nanoparticles. Real time exponential release of a model protein, human serum albumin (HSA), was observed from two different polymeric hydrogels formulated with a pH sensitive cross-linker. Spectroscopic examination of nanoparticles formulated with an acid degradable polymer shell and encapsulated HSA exhibited vibrational signatures characteristic of both particle and payload when exposed to lowered pH conditions, demonstrating the ability of this methodology to simultaneously measure phenomena arising from a system with a mixture of components. In addition, thorough characterization of these pH sensitive delivery vehicles without encapsulated protein was also accomplished in order to separate the effects of the payload during degradation. When in situ, real time detection in combination with the ability to specifically identify different components in a mixture without involved sample preparation and minimal sample disturbance is provided, the versatility and suitability of this type of experiment for research in the pharmaceutical field is demonstrated.

  20. Evaluation on the concentration change of paeoniflorin and glycyrrhizic acid in different formulations of Shaoyao-Gancao-Tang by the tri-level infrared macro-fingerprint spectroscopy and the whole analysis method

    Science.gov (United States)

    Liu, Aoxue; Wang, Jingjuan; Guo, Yizhen; Xiao, Yao; Wang, Yue; Sun, Suqin; Chen, Jianbo

    2018-03-01

    As a kind of common prescriptions, Shaoyao-Gancao-Tang (SGT) contains two Chinese herbs with four different proportions which have different clinical efficacy because of their various components. In order to investigate the herb-herb interaction mechanisms, we used the method of tri-level infrared macro-fingerprint spectroscopy to evaluate the concentration change of active components of four SGTs in this research. Fourier transform infrared spectroscopy (FT-IR) and Second derivative infrared spectroscopy (SD-IR) can recognize the multiple prescriptions directly and simultaneously. 2D-IR spectra enhance the spectral resolution and obtain much new information for discriminating the similar complicated samples of SGT. Furthermore, the whole analysis method from the analysis of the main components to the specific components and the relative content of the components may evaluate the quality of TCM better. Then we concluded that paeoniflorin and glycyrrhizic acid were the highest proportion in active ingredients in SGT-12:1 and the lowest one in SGT-12:12, which matched the HPLC-DAD results. It is demonstrated that the method composed by the tri-level infrared macro-fingerprint spectroscopy and the whole analysis can be applicable for effective, visual and accurate analysis and identification of very complicated and similar mixture systems of traditional Chinese medicine.

  1. Coherent atomic and molecular spectroscopy in the far infrared

    International Nuclear Information System (INIS)

    Inguscio, M.

    1988-01-01

    Recent advances in far infrared spectroscopy of atoms (fine structure transitions) and molecules (rotational transitions) are reviewed. Results obtained by means of Laser Magnetic Resonance, using fixed frequency lasers, and Tunable Far Infrared spectrometers are illustrated. The importance of far infrared spectroscopy for several fields, including astrophysics, atmospheric physics, atomic structure and metology, is discussed. (orig.)

  2. Fourier transform infrared spectroscopy of peptides.

    Science.gov (United States)

    Bakshi, Kunal; Liyanage, Mangala R; Volkin, David B; Middaugh, C Russell

    2014-01-01

    Fourier transform infrared (FTIR) spectroscopy provides data that are widely used for secondary structure characterization of peptides. A wide array of available sampling methods permits structural analysis of peptides in diverse environments such as aqueous solution (including optically turbid media), powders, detergent micelles, and lipid bilayers. In some cases, side chain vibrations can also be resolved and used for tertiary structure and chemical analysis. Data from several low-resolution spectroscopic techniques, including FTIR, can be combined to generate an empirical phase diagram, an overall picture of peptide structure as a function of environmental conditions that can aid in the global interpretation of large amounts of spectroscopic data.

  3. Near infrared spectroscopy of human muscles

    Science.gov (United States)

    Gasbarrone, R.; Currà, A.; Cardillo, A.; Bonifazi, G.; Serranti, S.

    2018-02-01

    Optical spectroscopy is a powerful tool in research and industrial applications. Its properties of being rapid, non-invasive and not destructive make it a promising technique for qualitative as well as quantitative analysis in medicine. Recent advances in materials and fabrication techniques provided portable, performant, sensing spectrometers readily operated by user-friendly cabled or wireless systems. We used such a system to test whether infrared spectroscopy techniques, currently utilized in many areas as primary/secondary raw materials sector, cultural heritage, agricultural/food industry, environmental remote and proximal sensing, pharmaceutical industry, etc., could be applied in living humans to categorize muscles. We acquired muscles infrared spectra in the Vis-SWIR regions (350-2500 nm), utilizing an ASD FieldSpec 4 Standard-Res Spectroradiometer with a spectral sampling capability of 1.4 nm at 350-1000 nm and 1.1 nm at 1001-2500 nm. After a preliminary spectra pre-processing (i.e. signal scattering reduction), Principal Component Analysis (PCA) was applied to identify similar spectral features presence and to realize their further grouping. Partial Least-Squares Discriminant Analysis (PLS-DA) was utilized to implement discrimination/prediction models. We studied 22 healthy subjects (age 25-89 years, 11 females), by acquiring Vis-SWIR spectra from the upper limb muscles (i.e. biceps, a forearm flexor, and triceps, a forearm extensor). Spectroscopy was performed in fixed limb postures (elbow angle approximately 90‡). We found that optical spectroscopy can be applied to study human tissues in vivo. Vis-SWIR spectra acquired from the arm detect muscles, distinguish flexors from extensors.

  4. FT-IR, FT-Raman, NMR studies and ab initio-HF, DFT-B3LYP vibrational analysis of 4-chloro-2-fluoroaniline.

    Science.gov (United States)

    Arivazhagan, M; Anitha Rexalin, D

    2012-10-01

    The Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra of 4-chloro-2-fluoroaniline (CFA) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been investigated with the help of ab initio and density functional theory (DFT) methods. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule are calculated by the Gauge including atomic orbital (GIAO) method. The first order hyperpolarizability (β(0)) of this novel molecular system and related properties (β, α(0) and Δα) of CFA are calculated using B3LYP/6-311++G(d,p) and HF/6-311++G(d,p) methods on the finite-field approach. The calculated results also show that the CFA molecule might have microscopic nonlinear optical (NLO) behavior with non-zero values. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The result confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. The HOMO-LUMO energies UV-vis spectral analysis and MEP are performed by B3LYP/6-311++G(d,p) approach. A detailed interpretation of the infrared and Raman spectra of CFA is also reported based on total energy distribution (TED). The difference between the observed and scaled wave number values of the most of the fundamentals is very small. Copyright © 2012 Elsevier B.V. All rights reserved.

  5. Infrared spectroscopy of mass-selected carbocations

    Energy Technology Data Exchange (ETDEWEB)

    Duncan, Michael A. [Department of Chemistry, University of Georgia, Athens, Georgia 30602 (United States)

    2015-01-22

    Small carbocations are of longstanding interest in astrophysics, but there are few measurements of their infrared spectroscopy in the gas phase at low temperature. There are fewer-still measurements of spectra across the full range of IR frequencies useful to obtain an IR signature of these ions to detect them in space. We have developed a pulsed-discharge supersonic nozzle ion source producing high densities of small carbocations at low temperatures (50–70K). We employ mass-selected photodissociation spectroscopy and the method of rare gas “tagging”, together with new broadly tunable infrared OPO lasers, to obtain IR spectra for a variety of small carbocations including C{sub 2}H{sub 3}{sup +}, C{sub 3}H{sub 3}{sup +}, C{sub 3}H{sub 5}{sup +}, protonated benzene and protonated naphthalene. Spectra in the frequency range of 600–4500 cm{sup −1} provide new IR data for these ions and evidence for the presence of co-existing isomeric structures (e.g., C{sub 3}H{sub 3}{sup +} is present as both cyclopropenyl and propargyl). Protonated naphthalene has sharp bands at 6.2, 7.7 and 8.6 microns matching prominent features in the UIR spectra.

  6. GC-MS and FT-IR analysis of a coastal medicinal plant-Hyptis suaveolens (L.) Poit

    Institute of Scientific and Technical Information of China (English)

    Joselin Joseph; Solomon Jeeva

    2016-01-01

    Objective:To investigate the bioactive components of a coastal medicinal plant,Hyptis suaveolens (L.) Poit. (H. suaveolens) leaves using fourier transform-infrared spectroscopy and gas chromatography-mass spectrometer (GC-MS). Methods: The chemical compositions of the ethanol extract of whole plant ofH. suaveolens was investigated using PerkinElmerGC-MS, while the mass spectra of the compounds found in the extract was matched with the National Institute of Standard and Technology library. Results: The results of fourier transform-infrared spectroscopy analysis confirmed the presence of secondary alcohols, phenols, alkanes, alkynes, aromatics, nitro compounds and aliphatic compounds.GC-MS analysis of the ethanolic extract revealed the existence of 30 phytochemical compounds. 5,5-Dimethylimidazolidin-2,4-diamine (20.35%) was found to be the major compound. Conclusions: The results of this study offer a platform to useH. suaveolens leaves as herbal alternative for various diseases.

  7. GC-MS and FT-IR analysis of a coastal medicinal plant-Hyptis suaveolens (L. Poit

    Directory of Open Access Journals (Sweden)

    Joselin Joseph

    2016-05-01

    Full Text Available Objective: To investigate the bioactive components of a coastal medicinal plant, Hyptis suaveolens (L. Poit. (H. suaveolens leaves using fourier transform-infrared spectroscopy and gas chromatography-mass spectrometer (GC-MS. Methods: The chemical compositions of the ethanol extract of whole plant of H. suaveolens was investigated using PerkinElmer GC-MS, while the mass spectra of the compounds found in the extract was matched with the National Institute of Standard and Technology library. Results: The results of fourier transform-infrared spectroscopy analysis confirmed the presence of secondary alcohols, phenols, alkanes, alkynes, aromatics, nitro compounds and aliphatic compounds. GC-MS analysis of the ethanolic extract revealed the existence of 30 phytochemical compounds. 5,5-Dimethylimidazolidin-2,4-diamine (20.35% was found to be the major compound. Conclusions: The results of this study offer a platform to use H. suaveolens leaves as herbal alternative for various diseases.

  8. The use of combined synchrotron radiation micro FT-IR and XRD for the characterization of Romanesque wall paintings

    International Nuclear Information System (INIS)

    Salvado, N.; Buti, S.; Pantos, E.; Bahrami, F.; Labrador, A.; Pradell, T.

    2008-01-01

    The high analytical sensitivity and high spatial resolution of synchrotron radiation-based techniques, in particular SR-XRD and SR-FT-IR, allows the identification of complex micrometric mixtures of compounds that constitute the different layers of ancient paintings. The reliability of the measurements even with an extremely small amount of sampled material is very high, and this is particularly important when analyzing art works. Furthermore, the micro size (10 x 10μm for FT-IR and 30 to 50 μm squared spot size for XRD) of the beam enables one to obtain detailed compositional profiles from the different chromatic and preparation layers. The sensitivity of the techniques is high enough for the determination of minor and trace compounds, such as reaction and weathering compounds. We report here the identification of pigments in the Romanesque wall paintings found in situ in the church of Saint Eulalia of Unha place in the Aran valley (central Pyrenees). During the first centuries of the second millennium numerous religious buildings were built in Western Europe in the Romanesque style. In particular, a great number of churches were built in the Pyrenees, most of which were decorated with wall paintings. Although only a few of these paintings have survived, they represent one of the most important collections of Romanesque art, both for their quantity and quality. A full identification of the pigments, binder, supports, and reaction and weathering compounds has been obtained. The results obtained, in particular aerinite as a pigment, indicate a clear connection between the paintings found in this Occitanian church and the Catalan Romanesque paintings from the south bound of the Pyrenees. (orig.)

  9. The use of combined synchrotron radiation micro FT-IR and XRD for the characterization of Romanesque wall paintings

    Energy Technology Data Exchange (ETDEWEB)

    Salvado, N.; Buti, S. [Universitat Politecnica de Catalunya, Dpt. d' Enginyeria Quimica, EPSEVG, Vilanova i la Geltru, Barcelona (Spain); Pantos, E.; Bahrami, F. [CCLRC, Daresbury Laboratory, Warrington (United Kingdom); Labrador, A. [LLS, BM16-ESRF, BP 220, Grenoble Cedex (France); Pradell, T. [Universitat Politecnica de Catalunya, Dpt. Fisica i Enginyeria Nuclear, ESAB, Castelldefels, Barcelona (Spain)

    2008-01-15

    The high analytical sensitivity and high spatial resolution of synchrotron radiation-based techniques, in particular SR-XRD and SR-FT-IR, allows the identification of complex micrometric mixtures of compounds that constitute the different layers of ancient paintings. The reliability of the measurements even with an extremely small amount of sampled material is very high, and this is particularly important when analyzing art works. Furthermore, the micro size (10 x 10{mu}m for FT-IR and 30 to 50 {mu}m squared spot size for XRD) of the beam enables one to obtain detailed compositional profiles from the different chromatic and preparation layers. The sensitivity of the techniques is high enough for the determination of minor and trace compounds, such as reaction and weathering compounds. We report here the identification of pigments in the Romanesque wall paintings found in situ in the church of Saint Eulalia of Unha place in the Aran valley (central Pyrenees). During the first centuries of the second millennium numerous religious buildings were built in Western Europe in the Romanesque style. In particular, a great number of churches were built in the Pyrenees, most of which were decorated with wall paintings. Although only a few of these paintings have survived, they represent one of the most important collections of Romanesque art, both for their quantity and quality. A full identification of the pigments, binder, supports, and reaction and weathering compounds has been obtained. The results obtained, in particular aerinite as a pigment, indicate a clear connection between the paintings found in this Occitanian church and the Catalan Romanesque paintings from the south bound of the Pyrenees. (orig.)

  10. Characterization of Lubricants on Ball Bearings by FT-IR Using an Integrating Sphere

    Science.gov (United States)

    Street, K. W.; Pepper, S. V.; Wright, A. A.; Grady, B.

    2007-01-01

    Fourier Transform-Infrared reflectance microspectroscopy has been used extensively for the examination of coatings on nonplanar surfaces such as ball bearings. While this technique offers considerable advantages, practical application has many drawbacks, some of which are easily overcome by the use of integrating sphere technology. This paper describes the use of an integrating sphere for the quantification of thin layers of lubricant on the surface of ball bearings and the parameters which require optimization in order to obtain reliable data. Several applications of the technique are discussed including determination of lubricant load on 12.7 mm steel ball bearings and the examination of degraded lubricant on post mortem specimens.

  11. Infrared Spectroscopy as a Chemical Fingerprinting Tool

    Science.gov (United States)

    Huff, Timothy L.

    2003-01-01

    Infrared (IR) spectroscopy is a powerful analytical tool in the chemical fingerprinting of materials. Any sample material that will interact with infrared light produces a spectrum and, although normally associated with organic materials, inorganic compounds may also be infrared active. The technique is rapid, reproducible and usually non-invasive to the sample. That it is non-invasive allows for additional characterization of the original material using other analytical techniques including thermal analysis and RAMAN spectroscopic techniques. With the appropriate accessories, the technique can be used to examine samples in liquid, solid or gas phase. Both aqueous and non-aqueous free-flowing solutions can be analyzed, as can viscous liquids such as heavy oils and greases. Solid samples of varying sizes and shapes may also be examined and with the addition of microscopic IR (microspectroscopy) capabilities, minute materials such as single fibers and threads may be analyzed. With the addition of appropriate software, microspectroscopy can be used for automated discrete point or compositional surface area mapping, with the latter providing a means to record changes in the chemical composition of a material surface over a defined area. Due to the ability to characterize gaseous samples, IR spectroscopy can also be coupled with thermal processes such as thermogravimetric (TG) analyses to provide both thermal and chemical data in a single run. In this configuration, solids (or liquids) heated in a TG analyzer undergo decomposition, with the evolving gases directed into the IR spectrometer. Thus, information is provided on the thermal properties of a material and the order in which its chemical constituents are broken down during incremental heating. Specific examples of these varied applications will be cited, with data interpretation and method limitations further discussed.

  12. Quantitative FT-IR Analysis for Chondritic Meteorites: Search for C_60 in Meteorites

    Directory of Open Access Journals (Sweden)

    Chunglee Kim

    1998-06-01

    Full Text Available Infrared absorption spectra of 9 bulk samples and 3 acid residues of meteorites were obtained in the mid-infrared region (4000 ~ 400 cm^(-1. From the known composition of meteorites studied, the possible absorption modes were investigated. Most bands of bulk samples occur in the region below 1200 cm^(-1 and they are due to metallic oxides and silicates. The spectra of each group can be distinguished by its own characteristic bands. Acid residues show very distinct features from their bulk samples, and absorption bands due to organic compounds are not evident in their spectra. Quantitative analyses for two carbonaceous (Allende CV3 and Murchison CM2 and one ordinary (Carraweena L3.9 chondrites were performed for the presence of fullerene (C_60 in the meteorites. We calculated the concentration of C_60 in the acid residues by curvefitting the spectra with Gaussian functions. The upper limit of C_60 concentration in these meteorites appears to be less than an order of a few hundred ppm.

  13. Introduction to experimental infrared spectroscopy fundamentals and practical methods

    CERN Document Server

    Tasumi, Mitsuo; Ochiai, Shukichi

    2014-01-01

    Infrared spectroscopy is generally understood to mean the science of spectra relating to infrared radiation, namely electromagnetic waves, in the wavelength region occurring intermediately between visible light and microwaves. Measurements of infrared spectra have been providing useful information, for a variety of scientific research and industrial studies, for over half a century; this is set to continue in the foreseeable future. Introduction to Experimental Infrared Spectroscopy is intended to be a handy guide for those who have no, or limited, experience in infrared spectroscopi

  14. Near Infrared Spectroscopy as a Hemodynamic Monitor in Critical Illness.

    Science.gov (United States)

    Ghanayem, Nancy S; Hoffman, George M

    2016-08-01

    The objectives of this review are to discuss the technology and clinical interpretation of near infrared spectroscopy oximetry and its clinical application in patients with congenital heart disease. MEDLINE and PubMed. Near infrared spectroscopy provides a continuous noninvasive assessment of tissue oxygenation. Over 20 years ago, near infrared spectroscopy was introduced into clinical practice for monitoring cerebral oxygenation during cardiopulmonary bypass in adults. Since that time, the utilization of near infrared spectroscopy has extended into the realm of pediatric cardiac surgery and is increasingly being used in the cardiac ICU to monitor tissue oxygenation perioperatively.

  15. Mid-infrared spectroscopy in skin cancer cell type identification

    Science.gov (United States)

    Kastl, Lena; Kemper, Björn; Lloyd, Gavin R.; Nallala, Jayakrupakar; Stone, Nick; Naranjo, Valery; Penaranda, Francisco; Schnekenburger, Jürgen

    2017-07-01

    Mid infrared spectroscopy samples were developed for the analysis of skin tumor cell types and three dimensional tissue phantoms towards the application of midIR spectroscopy for fast and reliable skin cancer diagnostics.

  16. Visualizing Infrared (IR) Spectroscopy with Computer Animation

    Science.gov (United States)

    Abrams, Charles B.; Fine, Leonard W.

    1996-01-01

    IR Tutor, an interactive, animated infrared (IR) spectroscopy tutorial has been developed for Macintosh and IBM-compatible computers. Using unique color animation, complicated vibrational modes can be introduced to beginning students. Rules governing the appearance of IR absorption bands become obvious because the vibrational modes can be visualized. Each peak in the IR spectrum is highlighted, and the animation of the corresponding normal mode can be shown. Students can study each spectrum stepwise, or click on any individual peak to see its assignment. Important regions of each spectrum can be expanded and spectra can be overlaid for comparison. An introduction to the theory of IR spectroscopy is included, making the program a complete instructional package. Our own success in using this software for teaching and research in both academic and industrial environments will be described. IR Tutor consists of three sections: (1) The 'Introduction' is a review of basic principles of spectroscopy. (2) 'Theory' begins with the classical model of a simple diatomic molecule and is expanded to include larger molecules by introducing normal modes and group frequencies. (3) 'Interpretation' is the heart of the tutorial. Thirteen IR spectra are analyzed in detail, covering the most important functional groups. This section features color animation of each normal mode, full interactivity, overlay of related spectra, and expansion of important regions. This section can also be used as a reference.

  17. Supercritical Fluid Chromatography/Fourier Transform Infrared Spectroscopy Of Food Components

    Science.gov (United States)

    Calvey, Elizabeth M.; Page, Samuel W.; Taylor, Larry T.

    1989-12-01

    Supercritical fluid (SF) technologies are being investigated extensively for applications in food processing. The number of SF-related patents issued testifies to the level of interest. Among the properties of materials at temperatures and pressures above their critical points (supercritical fluids) is density-dependent solvating power. Supercritical CO2 is of particular interest to the food industry because of its low critical temperature (31.3°C) and low toxicity. Many of the components in food matrices react or degrade at elevated temperatures and may be adversely affected by high temperature extractions. Likewise, these components may not be amenable to GC analyses. Our SF research has been in the development of methods employing supercritical fluid chromatography (SFC) and extraction (SFE) coupled to a Fourier transform infrared (FT-IR) spectrometer to investigate food composition. The effects of processing techniques on the isomeric fatty acid content of edible oils and the analysis of lipid oxidation products using SFC/FT-IR with a flow-cell interface are described.

  18. 4-Mercaptophenylboronic acid: conformation, FT-IR, Raman, OH stretching and theoretical studies.

    Science.gov (United States)

    Parlak, Cemal; Ramasami, Ponnadurai; Tursun, Mahir; Rhyman, Lydia; Kaya, Mehmet Fatih; Atar, Necip; Alver, Özgür; Şenyel, Mustafa

    2015-06-05

    4-Mercaptophenylboronic acid (4-mpba, C6H7BO2S) was investigated experimentally by vibrational spectroscopy. The molecular structure and spectroscopic parameters were studied by computational methods. The molecular dimer was investigated for intermolecular hydrogen bonding. Potential energy distribution analysis of normal modes was performed to identify characteristic frequencies. The present work provides a simple physical picture of the OH stretch vibrational spectra of 4-mpba and analogues of the compound studied. When the different computational methods are compared, there is a strong evidence of the better performance of the BLYP functional than the popular B3LYP functional to describe hydrogen bonding in the dimer. The findings of this research work should be useful to experimentalists in their quests for functionalised 4-mpba derivatives. Copyright © 2015 Elsevier B.V. All rights reserved.

  19. Comprehensive GC–FID, GC–MS and FT-IR spectroscopic analysis of the volatile aroma constituents of Artemisia indica and Artemisia vestita essential oils

    Directory of Open Access Journals (Sweden)

    Manzoor A. Rather

    2017-05-01

    Full Text Available In the current study, the leaf volatile constituents of the essential oils of Artemisia indica Willd. and Artemisia vestita Wall were studied using a combination of capillary GC–FID, GC–MS and FT-IR (Fourier-Transform Infra-Red analytical techniques. The analysis led to the identification of 42 compounds in the essential oil of A. indica, representing 96.6% of the essential oil and the major components were found to be artemisia ketone (42.1%, germacrene D (8.6%, borneol (6.1% and cis-chrysanthenyl acetate (4.8%. The essential oil was dominated by the presence of oxygenated monoterpenes constituting 65.2% of the total oil composition followed by sesquiterpene hydrocarbons and monoterpene hydrocarbons constituting 15.7% and 10.7%, respectively of the total oil composition. The essential oil composition of A. vestita was found to contain a total of 18 components representing 94.2% of the total oil composition. The principal components were found to be 1,8-cineole (46.8%, (E-citral (13.7%, limonene (9.8%, α-phellandrene (6.4%, camphor (5.0%, (Z and (E-thujones (3.0% each. Oxygenated monoterpenes were the dominant group of terpenes in the essential oil constituting 73.1% of the total oil composition followed by monoterpene hydrocarbons (17.3%. The results of the current study reveal remarkable differences in the essential oil compositions of these two Artemisia species already reported in the literature from other parts of the globe.

  20. Buccal microbiology analyzed by infrared spectroscopy

    Science.gov (United States)

    de Abreu, Geraldo Magno Alves; da Silva, Gislene Rodrigues; Khouri, Sônia; Favero, Priscila Pereira; Raniero, Leandro; Martin, Airton Abrahão

    2012-01-01

    Rapid microbiological identification and characterization are very important in dentistry and medicine. In addition to dental diseases, pathogens are directly linked to cases of endocarditis, premature delivery, low birth weight, and loss of organ transplants. Fourier Transform Infrared Spectroscopy (FTIR) was used to analyze oral pathogens Aggregatibacter actinomycetemcomitans ATCC 29523, Aggregatibacter actinomycetemcomitans-JP2, and Aggregatibacter actinomycetemcomitans which was clinically isolated from the human blood-CI. Significant spectra differences were found among each organism allowing the identification and characterization of each bacterial species. Vibrational modes in the regions of 3500-2800 cm-1, the 1484-1420 cm-1, and 1000-750 cm-1 were used in this differentiation. The identification and classification of each strain were performed by cluster analysis achieving 100% separation of strains. This study demonstrated that FTIR can be used to decrease the identification time, compared to the traditional methods, of fastidious buccal microorganisms associated with the etiology of the manifestation of periodontitis.

  1. Infrared spectroscopy of different phosphates structures.

    Science.gov (United States)

    Jastrzębski, W; Sitarz, M; Rokita, M; Bułat, K

    2011-08-15

    Infrared (IR) spectroscopic studies of mineral and synthetic phosphates have been presented. The interpretation of the spectra has been preceded by the isolated [PO(4)](3-) tetrahedron spectra analyse. The K(3)PO(4) saturated aqueous solution was measured in the special cell for liquids. The obtained IR results have been compared with the theoretical number of IR-active modes. The number and positions of the bands due to P-O vibrations have been established. The phase composition of the phosphates has been determined using XRD and IR spectroscopy methods. The influence of non-tetrahedral cations on the shape of the spectra and the positions of bands has been analysed and the crystalline field splitting effect has been discussed. Copyright © 2010 Elsevier B.V. All rights reserved.

  2. Characterization of UO2 by infrared spectroscopy

    International Nuclear Information System (INIS)

    Faeda, Kelly C.M.; Machado, Geraldo C.; Lameiras, Fernando S.

    2011-01-01

    The characterization of nuclear fuel is of great importance to minimize the effects related to burnup and temperature and to achieve stability during in-core operation. The understanding the U-O system and its thermodynamic properties has fundamental importance in nuclear industry. Many physical properties of UO 2±x depend on the ratio O / U, such as the electrical conductivity and thermal properties, as well as the diffusivities of its constituents and solutes. The U-O system presents various oxides such as UO 2±x , U 4 O 9 , U 3 O 8 , and UO 3 . The control of the O/U relation is critical to the manufacturing process of UO 2 . In this work, the infrared spectroscopy was used to identify the presence of phases in UO 2 powder samples that cannot be identified by thermogravimetry and X-ray diffraction. (author)

  3. Infrared and THz spectroscopy of nanostructured dielectrics

    Directory of Open Access Journals (Sweden)

    Jan Petzelt

    2009-09-01

    Full Text Available Results achieved using the infrared/THz spectroscopy of various inhomogeneous dielectrics in the Department of Dielectrics, Institute of Physics, Prague, during the last decade are briefly reviewed. The discussion concerns high-permittivity ceramics with inevitable low-permittivity dead layers along the grain boundaries, relaxor ferroelectrics with highly anisotropic polar nano-regions, classical matrix-type composites, core-shell composites, filled nanoporous glasses, polycrystalline and epitaxial thin films, heterostructures and superlattices on dielectric substrates. The analysis using models based on the effective medium approach is discussed. The importance of depolarizing field and of the percolation of components on the effective ac dielectric response and the excitations contributing to it are emphasized.

  4. High resolution infrared spectroscopy of symbiotic stars

    International Nuclear Information System (INIS)

    Bensammar, S.

    1989-01-01

    We report here very early results of high resolution (5x10 3 - 4x10 4 ) infrared spectroscopy (1 - 2.5 μm) of different symbiotic stars (T CrB, RW Hya, CI Cyg, PU Vul) observed with the Fourier Transform Spectrometer of the 3.60m Canada France Hawaii Telescope. These stars are usually considered as interacting binaries and only little details are known about the nature of their cool component. CO absorption lines are detected for the four stars. Very different profiles of hydrogen Brackett γ and helium 10830 A lines are shown for CI Cyg observed at different phases, while Pu Vul shows very intense emission lines

  5. [Identification of Dendrobium varieties by infrared spectroscopy].

    Science.gov (United States)

    Liu, Fei; Wang, Yuan-Zhong; Yang, Chun-Yan; Jin, Hang

    2014-11-01

    The difference of Dendrobium varieties were analyzed by Fourier transform infrared (FTIR) spectroscopy. The infrared spectra of 206 stems from 30 Dendrobium varieties were obtained, and showed that polysaccharides, especially fiber, were the main components in Dendrobium plants. FTIR combined with Wilks' Lambda stepwise discriminative analysis was used to identify Dendrobium varieties. The effects of spectral range and number of training samples on the discrimination results were also analysed. Two hundred eighty seven variables in the spectral range of 1 800-1 250 cm(-1) were studied, and showed that the return discrimination is 100% correct when the training samples number of each species was 2, 3, 4, 5, and 6, respectively, whereas for the remaining samples the correct rates of identification were equal to 79.4%, 91.3%, 93.0%, 98.2%, and 100%, respectively. The same discriminative analyses on five different training samples in the spectral range of 1 800-1 500, 1 500-1 250, 1 250-600, 1 250-950 and 950-650 cm(-1) were compared, which showed that the variables in the range of 1 800-1 250, 1 800-1 500 and 950-600 cm(-1) were more suitable for variety identification, and one can obtain the satisfactory result for discriminative analysis when the training sample is more than 3. Our results indicate that FTIR combined with stepwise discriminative analysis is an effective way to distinguish different Dendrobium varieties.

  6. CHLORINATED SOLVENT MOVEMENT THROUGH PLANTS MONITORED BY FOURIER TRANSFORM INFRARED (FT-IR) SPECTROMETRY. (R825549C062)

    Science.gov (United States)

    The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

  7. Seguimiento por espectroscopia infrarroja (FT-IR de la copolimerización de TEOS (tetraetilortosilicato y PDMS (polidimetilsiloxano en presencia de tbt (tetrabutiltitanio

    Directory of Open Access Journals (Sweden)

    Téllez, L.

    2004-10-01

    Full Text Available Hybrid materials have been prepared in this work through the reactions of Si and Ti alkoxides (TEOS and TBT, respectively and polydimethil siloxane (PDMS. These reactions have been studied by means of FT-IR spectroscopy during the whole reaction time. The hydrolysis of TEOS molecule has been followed by the 880 cm-1 band, and the self-condensation reactions through the 1180 and 1150 cm-1 bands. Polycondesation reaction between Si-OH groups and PDMS molecules has been followed by the 850 cm-1 band. On the other hand, the hydrolysis reaction of TBT and the self-condensation of Ti-OH groups have been followed by the 1130 and 770-510 cm-1 bands, respectively. Finally the condensation reaction between Si-OH and Ti-OH groups have been studied by the 936 cm-1 band. Results have shown that hydrolysis and condensation reactions are depending on TBT concentration. The formation of Si-O-Si cross-linked structures increases with the TBT concentrations in the reaction. The selfcondensation reaction of Si-OH grups or Ti-OH grous is very reapid forming Si-O-Si and Ti-O-Ti bonds, respectively. However, the Si-O-Ti bonds which are formed during the first moments of reaction are also rapidly broken due to H2O molecules or the reaction medium. The evolution of PDMS linear and cyclic molecules is also studied.

    Se han preparado materiales híbridos por medio de reacciones de hidrólisis y condensación de alcóxidos de Si y Ti (TEOS y TBT, respectivamente y de reacciones de copolimerización de éstos con polidimetilsiloxano (PDMS. Se han estudiado las citadas reacciones mediante espectroscopia FT-IR, desde el mismo comienzo hasta la obtención del material final. La hidrólisis del TEOS así como la autocondensación del os grupos Si-OH generados tanto para formar cadenas entrecruzadas como lineales se han seguido mediante las bandas situadas a 880, 1180 y 1150 cm-1, respectivamente. La policondensación de dichos grupos con PDMS se ha seguido por la banda a

  8. Thiol-thione tautomeric analysis, spectroscopic (FT-IR, Laser-Raman, NMR and UV-vis) properties and DFT computations of 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule.

    Science.gov (United States)

    Gökce, Halil; Öztürk, Nuri; Ceylan, Ümit; Alpaslan, Yelda Bingöl; Alpaslan, Gökhan

    2016-06-15

    In this study, the 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule (C7H6N4S) molecule has been characterized by using FT-IR, Laser-Raman, NMR and UV-vis spectroscopies. Quantum chemical calculations have been performed to investigate the molecular structure (thione-thiol tautomerism), vibrational wavenumbers, electronic transition absorption wavelengths in DMSO solvent and vacuum, proton and carbon-13 NMR chemical shifts and HOMOs-LUMOs energies at DFT/B3LYP/6-311++G(d,p) level for all five tautomers of the title molecule. The obtained results show that the calculated vibrational wavenumbers, NMR chemical shifts and UV-vis wavelengths are in a good agreement with experimental data. Copyright © 2016 Elsevier B.V. All rights reserved.

  9. Single Cell Synchrotron FT-IR Microspectroscopy Reveals a Link between Neutral Lipid and Storage Carbohydrate Fluxes in S. cerevisiae

    Science.gov (United States)

    Jamme, Frédéric; Vindigni, Jean-David; Méchin, Valérie; Cherifi, Tamazight; Chardot, Thierry; Froissard, Marine

    2013-01-01

    In most organisms, storage lipids are packaged into specialized structures called lipid droplets. These contain a core of neutral lipids surrounded by a monolayer of phospholipids, and various proteins which vary depending on the species. Hydrophobic structural proteins stabilize the interface between the lipid core and aqueous cellular environment (perilipin family of proteins, apolipoproteins, oleosins). We developed a genetic approach using heterologous expression in Saccharomyces cerevisiae of the Arabidopsis thaliana lipid droplet oleosin and caleosin proteins AtOle1 and AtClo1. These transformed yeasts overaccumulate lipid droplets, leading to a specific increase in storage lipids. The phenotype of these cells was explored using synchrotron FT-IR microspectroscopy to investigate the dynamics of lipid storage and cellular carbon fluxes reflected as changes in spectral fingerprints. Multivariate statistical analysis of the data showed a clear effect on storage carbohydrates and more specifically, a decrease in glycogen in our modified strains. These observations were confirmed by biochemical quantification of the storage carbohydrates glycogen and trehalose. Our results demonstrate that neutral lipid and storage carbohydrate fluxes are tightly connected and co-regulated. PMID:24040242

  10. Single cell synchrotron FT-IR microspectroscopy reveals a link between neutral lipid and storage carbohydrate fluxes in S. cerevisiae.

    Directory of Open Access Journals (Sweden)

    Frédéric Jamme

    Full Text Available In most organisms, storage lipids are packaged into specialized structures called lipid droplets. These contain a core of neutral lipids surrounded by a monolayer of phospholipids, and various proteins which vary depending on the species. Hydrophobic structural proteins stabilize the interface between the lipid core and aqueous cellular environment (perilipin family of proteins, apolipoproteins, oleosins. We developed a genetic approach using heterologous expression in Saccharomyces cerevisiae of the Arabidopsis thaliana lipid droplet oleosin and caleosin proteins AtOle1 and AtClo1. These transformed yeasts overaccumulate lipid droplets, leading to a specific increase in storage lipids. The phenotype of these cells was explored using synchrotron FT-IR microspectroscopy to investigate the dynamics of lipid storage and cellular carbon fluxes reflected as changes in spectral fingerprints. Multivariate statistical analysis of the data showed a clear effect on storage carbohydrates and more specifically, a decrease in glycogen in our modified strains. These observations were confirmed by biochemical quantification of the storage carbohydrates glycogen and trehalose. Our results demonstrate that neutral lipid and storage carbohydrate fluxes are tightly connected and co-regulated.

  11. Energy profile, spectroscopic (FT-IR, FT-Raman and FT-NMR) and DFT studies of 4-bromoisophthalic acid

    Science.gov (United States)

    Arjunan, V.; Thirunarayanan, S.; Mohan, S.

    2018-04-01

    The stable conformer of 4-bromoisophthalic acid (BIPA) has been identified by potential energy profile analysis. All the structural parameters of 4-bromoisophthalic acid are determined by B3LYP method with 6-311++G**, 6-31G** and cc-pVTZ basis sets. The fundamental vibrations are analysed with the use of FT-IR (4000-400 cm-1) and FT-Raman (4000-100 cm-1) spectra. The harmonic vibrational frequencies are theoretically calculated and compared with experimental FTIR and FT-Raman frequencies. The 1H and 13C NMR spectra have been analysed and compared with theoretical 1H and 13C NMR chemical shifts calculated by gauge independent atomic orbital (GIAO) method. The electronic properties, such as HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energies are determined by B3LYP/cc-pVTZ method. The electron density distribution and site of chemical reactivity of BIPA molecule have been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP). Stability of the molecules arising from hyperconjugative interactions, charge delocalizations have been analysed by using natural bond orbital (NBO) analysis. The thermodynamic properties and atomic natural charges of the compound are analysed and the reactive sites of the molecule are identified. The global and local reactivity descriptors are evaluated to analyse the chemical reactivity and site selectivity of molecule through Fukui functions.

  12. Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint

    Science.gov (United States)

    Karabulut, Sedat; Namli, Hilmi; Leszczynski, Jerzy

    2013-08-01

    Molecular structures of stable tautomers of dimedone [5,5-dimethyl-cyclohexane-1,3-dione ( 1) and 3-hydroxy-5,5-dimethylcyclohex-2-enone ( 2)] were optimized and vibrational frequencies were calculated in five different organic solvents (dimethylsulfoxide, methanol, acetonitrile, dichloromethane and chloroform). Geometry optimizations and harmonic vibrational frequency calculations were performed at DFT 6-31+G(d,p), DFT 6-311++G(2d,2p), MP2 6-311++G (2d,2p) and MP2 aug-cc-pVDZ levels for both stable forms of dimedone. Experimental FT-IR spectra of dimedone have also been recorded in the same solvents. A new approach was developed in order to determine tautomers' ratio using both experimental and theoretical data in Lambert-Beer equation. Obtained results were compared with experimental results published in literature. It has been concluded that while DFT 6-31+G(d,p) method provides accurate enol ratio in DMSO, MeOH, and DCM, in order to obtain accurate results for the other solvents the MP2 aug-cc-pVDZ level calculations should be used for CH3CN and CHCl3 solutions.

  13. Ft-Ir Spectroscopic Analysis of Potsherds Excavated from the First Settlement Layer of Kuriki Mound, Turkey

    Science.gov (United States)

    Bayazit, Murat; Isik, Iskender; Cereci, Sedat; Issi, Ali; Genc, Elif

    The region covering Southeastern Anatolia takes place in upper Mesopotamia, so it has numerous cultural heritages due to its witness to various social movements of different civilizations in ancient times. Kuruki Mound is located on the junction point of Tigris River and Batman Creek, near Oymatas village which is almost 15 km to Batman, Turkey. The mound is dated back to Late Chalcolithic. Archaeological excavations are carried out on two hills named as “Kuriki Mound-1” and “Kuriki Mound-2” in which 4-layer and 2-layer settlements have been revealed, respectively. This region will be left under the water by the reservoir lake of Ilısu Dam when its construction is completed. Thus, characterization of ancient materials such as potsherds, metals and skeleton ruins should be rapidly done. In this study, 12 potsherds excavated from Layer-1 (the first settlement layer after the surface) in Kuriki Mound-2 were investigated by FT-IR spectrometry. Energy dispersive X-ray fluorescence (EDXRF) and X-ray diffraction (XRD) analyses were used as complementary techniques in order to expose chemical and mineralogical/phase contents, respectively. Obtained results showed that the potteries have been produced with calcareous clays and they include moderate amounts of MgO, K2O, Na2O and Fe2O3 in this context. Additionally, high temperature phases have also been detected with XRD analyses in some samples.

  14. Synthesis, geometry optimization, spectroscopic investigations (UV/Vis, excited states, FT-IR) and application of new azomethine dyes

    Science.gov (United States)

    Shahab, Siyamak; Sheikhi, Masoome; Filippovich, Liudmila; Kumar, Rakesh; Dikusar, Evgenij; Yahyaei, Hooriye; Khaleghian, Mehrnoosh

    2017-11-01

    In the present work, the quantum theoretical calculations of the molecular structures of the four new synthesized azomethine dyes such as: (E)-N-(4-butoxybenzylidene)-4-((E)-phenyldiazenyl)aniline (PAZB-6), (E)-N-(4-(benzyloxy)benzylidene)-4-((E))-phenyldiazenyl)aniline (PAZB-7), 4-((E)-4-((E)-phenyldiazenyl)phenyl)imino)methyl)phenol (PAZB-8), (E)-N-(4-methoxybenzylidene)-4-((E))-phenyldiazenyl)aniline (PAZB-9) have been predicted using Density Functional Theory in the solvent Dimethylformamide. The geometries of the azomethine dyes were optimized by PBE1PBE/6-31+G* level of theory. The electronic spectra of the title compounds in the solvent DMF was carried out by TDPBE1PBE/6-31+G* method. FT-IR spectra of the title compounds are recorded and discussed. Frontier molecular orbitals, molecular electrostatic potential, electronic properties, natural charges and Natural Bond Orbital (NBO) analysis of the mentioned compounds were investigated and discussed by theoretical calculations. The azomethine dyes were synthesized after quantum chemical modeling for optical applications. A new study of anisotropy of thermal and electrical conductivity of the colored stretched PVA-films have been undertaken.

  15. On the Traceability of Commercial Saffron Samples Using 1H-NMR and FT-IR Metabolomics

    Directory of Open Access Journals (Sweden)

    Roberto Consonni

    2016-02-01

    Full Text Available In previous works on authentic samples of saffron of known history (harvest and processing year, storage conditions, and length of time some biomarkers were proposed using both FT-IR and NMR metabolomics regarding the shelf life of the product. This work addresses the difficulties to trace back the “age” of commercial saffron samples of unknown history, sets a limit value above which these products can be considered substandard, and offers a useful tool to combat saffron mislabeling and fraud with low-quality saffron material. Investigations of authentic and commercial saffron samples of different origin and harvest year, which had been stored under controlled conditions for different lengths of time, allowed a clear-cut clustering of samples in two groups according to the storage period irrespectively of the provenience. In this respect, the four-year cut off point proposed in our previous work assisted to trace back the “age” of unknown samples and to check for possible mislabeling practices.

  16. Matrix-isolation FT-IR and DFT theoretical studies of the intramolecular hydrogen bonding in Mannich bases

    International Nuclear Information System (INIS)

    Pajak, J.; Rospenk, M.; Maes, G.; Sobczyk, L.

    2006-01-01

    FT-IR Ar-matrix isolated spectra were studied for dichloro- (Cl 2 -MB) and tetrachloroderivatives (Cl 4 -MB) of the ortho Mannich base. The spectra were analyzed based on the DFT calculated frequencies and intensities and compared with those recorded in CCl 4 solution in the region of the ν(OH) and ν(OD) vibrations. The matrix-isolated spectra are characterized by narrower ν(OH) and ν(OD) bands with much better resolved fine structure than in solution. The fine structure originates from the anharmonic coupling with the low frequency modes as well as from Fermi resonance. The ν(OD) band shapes can be reproduced exclusively by assuming the Fermi resonance with overtones and summation of the frequencies of modes into which the bridge atoms are involved. The frequency isotopic ratio (ISR) is for both compounds 1.33 while the half-width ratios are equal to 1.82 and 1.94, for Cl 2 -MB and Cl 4 -MB, respectively

  17. Infrared spectroscopy of anionic hydrated fluorobenzenes

    International Nuclear Information System (INIS)

    Schneider, Holger; Vogelhuber, Kristen M.; Weber, J. Mathias

    2007-01-01

    We investigate the structural motifs of anionic hydrated fluorobenzenes by infrared photodissociation spectroscopy and density functional theory. Our calculations show that all fluorobenzene anions under investigation are strongly distorted from the neutral planar molecular geometries. In the anions, different F atoms are no longer equivalent, providing structurally different binding sites for water molecules and giving rise to a multitude of low-lying isomers. The absorption bands for hexa- and pentafluorobenzene show that only one isomer for the respective monohydrate complexes is populated in our experiment. For C 6 F 6 - ·H 2 O, we can assign these bands to an isomer where water forms a weak double ionic hydrogen bond with two F atoms in the ion, in accord with the results of Bowen et al. [J. Chem. Phys. 127, 014312 (2007), following paper.] The spectroscopic motif of the binary complexes changes slightly with decreasing fluorination of the aromatic anion. For dihydrated hexafluorobenzene anions, several isomers are populated in our experiments, some of which may be due to hydrogen bonding between water molecules

  18. Use of ATR FT-IR spectroscopy in non-destructive and rapid assessment of developmental cotton fibers

    Science.gov (United States)

    The knowledge of chemical and compositional components in cotton fibers is of value to cotton breeders and growers for cotton enhancement and to textile processors for quality control. In this work, we applied the previously proposed simple algorithms to analyze the attenuated total reflection Fouri...

  19. Evaluation of turmeric powder adulterated with metanil yellow using FT-Raman and FT-IR spectroscopy

    Science.gov (United States)

    Turmeric powder (Curcuma longa L.) is valued both for its medicinal properties and for its popular culinary use such as being a component in curry powder. Due to its high demand in international trade, turmeric powder has been subject to economically driven, hazardous chemical adulteration. This stu...

  20. Identifying constituents in commercial gasoline using Fourier transform-infrared spectroscopy and independent component analysis.

    Science.gov (United States)

    Pasadakis, Nikos; Kardamakis, Andreas A

    2006-09-25

    A new method is proposed that enables the identification of five refinery fractions present in commercial gasoline mixtures using infrared spectroscopic analysis. The data analysis and interpretation was carried out based on independent component analysis (ICA) and spectral similarity techniques. The FT-IR spectra of the gasoline constituents were determined using the ICA method, exclusively based on the spectra of their mixtures as a blind separation procedure, i.e. assuming unknown the spectra of the constituents. The identity of the constituents was subsequently determined using similarity measures commonly employed in spectra library searches against the spectra of the constituent components. The high correlation scores that were obtained in the identification of the constituents indicates that the developed method can be employed as a rapid and effective tool in quality control, fingerprinting or forensic applications, where gasoline constituents are suspected.

  1. ENVIRONMENTAL ANALYSIS BY AB INITIO QUANTUM MECHANICAL COMPUTATION AND GAS CHROMATOGRAPHY/FOURIER TRANSFORM INFRARED SPECTROMETRY.

    Science.gov (United States)

    Computational chemistry, in conjunction with gas chromatography/mass spectrometry/Fourier transform infrared spectrometry (GC/MS/FT-IR), was used to tentatively identify seven tetrachlorobutadiene (TCBD) isomers detected in an environmental sample. Computation of the TCBD infrare...

  2. An improved synthesis, spectroscopic (FT-IR, NMR) study and DFT computational analysis (IR, NMR, UV-Vis, MEP diagrams, NBO, NLO, FMO) of the 1,5-methanoazocino[4,3-b]indole core structure

    Science.gov (United States)

    Uludağ, Nesimi; Serdaroğlu, Goncagül

    2018-03-01

    This study examines the synthesis of azocino[4,3-b]indole structure, which constitutes the tetracyclic framework of uleine, dasycarpidoneand tubifolidineas well as ABDE substructure of the strychnosalkaloid family. It has been synthesized by Fischer indolization of 2 and through the cylization of 4 by 2,3-dichlor-5-6-dicyanobenzoquinone (DDQ). 1H and 1C NMR chemical shifts have been predicted with GIAO approach and the calculated chemical shifts show very good agreement with observed shifts. FT-IR spectroscopy is important for the analysis of functional groups of synthesized compounds and we also supported FT-IR vibrational analysis with computational IR analysis. The vibrational spectral analysis was performed at B3LYP level of the theory in both the gas and the water phases and it was compared with the observed IR values for the important functional groups. The DFT calculations have been conducted to determine the most stable structure of the 1,2,3,4,5,6,7-Hexahydro-1,5-methanoazocino [4,3-b] indole (5). The Frontier Molecular Orbital Analysis, quantum chemical parameters, physicochemical properties have been predicted by using the same theory of level in both gas phase and the water phase, at 631 + g** and 6311++g** basis sets. TD- DFT calculations have been performed to predict the UV- Vis spectral analysis for this synthesized molecule. The Natural Bond Orbital (NBO) analysis have been performed at B3LYP level of theory to elucidate the intra-molecular interactions such as electron delocalization and conjugative interactions. NLO calculations were conducted to obtain the electric dipole moment and polarizability of the title compound.

  3. Infrared diode laser spectroscopy of lithium hydride

    International Nuclear Information System (INIS)

    Yamada, C.; Hirota, E.

    1988-01-01

    The fundamental and hot bands of the vibration--rotation transitions of 6 LiH, 7 LiH, 6 LiD, and 7 LiD were observed by infrared diode laser spectroscopy at Doppler-limited resolution. Lithium hydride molecules were produced by the reaction of the Li vapor with hydrogen at elevated temperatures. Some 40 transitions were observed and, after combined with submillimeter-wave spectra reported by G. M. Plummer et al. [J. Chem. Phys. 81, 4893 (1984)], were analyzed to yield Dunham-type constants with accuracies more than an order of magnitude higher than those published in the literature. It was clearly demonstrated that the Born--Oppenheimer approximation did not hold, and some parameters representing the breakdown were evaluated. The Born--Oppenheimer internuclear distance r/sup BO//sub e/ was derived to be 1.594 914 26 (59) A, where a new value of Planck's constant recommended by CODATA was employed. The relative intensity of absorption lines was measured to determine the ratio of the permanent dipole moment to its first derivative with respect to the internuclear distance: μ/sub e/ [(partialμpartialr)/sub e/ r/sub e/ ] = 1.743(86). The pressure broadening parameter Δν/sub p/ P was determined to be 6.40 (22) MHzTorr by measuring the linewidth dependence on the pressure of hydrogen, which was about four times larger than the value for the dipole--quadrupole interaction estimated by Kiefer and Bushkovitch's theory

  4. The automated sample preparation system MixMaster for investigation of volatile organic compounds with mid-infrared evanescent wave spectroscopy.

    Science.gov (United States)

    Vogt, F; Karlowatz, M; Jakusch, M; Mizaikoff, B

    2003-04-01

    For efficient development assessment, and calibration of new chemical analyzers a large number of independently prepared samples of target analytes is necessary. Whereas mixing units for gas analysis are readily available, there is a lack of instrumentation for accurate preparation of liquid samples containing volatile organic compounds (VOCs). Manual preparation of liquid samples containing VOCs at trace concentration levels is a particularly challenging and time consuming task. Furthermore, regularly scheduled calibration of sensors and analyzer systems demands for computer controlled automated sample preparation systems. In this paper we present a novel liquid mixing device enabling extensive measurement series with focus on volatile organic compounds, facilitating analysis of water polluted by traces of volatile hydrocarbons. After discussing the mixing system and control software, first results obtained by coupling with an FT-IR spectrometer are reported. Properties of the mixing system are assessed by mid-infrared attenuated total reflection (ATR) spectroscopy of methanol-acetone mixtures and by investigation of multicomponent samples containing volatile hydrocarbons such as 1,2,4-trichlorobenzene and tetrachloroethylene. Obtained ATR spectra are evaluated by principal component regression (PCR) algorithms. It is demonstrated that the presented sample mixing device provides reliable multicomponent mixtures with sufficient accuracy and reproducibility at trace concentration levels.

  5. Infrared spectroscopy study of structural changes in glass-forming salol.

    Science.gov (United States)

    Baran, J; Davydova, N A

    2010-03-01

    We report the investigation of glass-forming salol upon different courses of the temperature changes from liquid to glass state and back using FT-IR spectroscopy measurements in the wide spectral and temperature ranges. The formation of the ordered clusters in supercooled liquid salol has been observed at 250 K. When the temperature is decreased further to 11 K these ordered clusters become an element of the glass structure. With increasing temperature to 270 K through the glass transition noticeable evolutions of the IR spectrum occurs up till the ordered clusters are developed into crystal. So produced crystal melts in the temperature range 300-310 K, that corresponds to the melting temperature of the metastable phase (Tmelt=302 K) . Thus, the crystalline structure of the ordered clusters corresponds to the structure of metastable phase and is monoclinic.

  6. Ultrafast stimulated Raman spectroscopy in the near-infrared region

    International Nuclear Information System (INIS)

    Takaya, Tomohisa

    2016-01-01

    A number of electronic transitions in the near-infrared wavelength region are associated with migration or delocalization of electrons in large molecules or molecular systems. Time-resolved near-infrared Raman spectroscopy will be a powerful tool for investigating the structural dynamic of samples with delocalized electrons. However, the sensitivity of near-infrared spontaneous Raman spectrometers is significantly low due to an extremely small probability of Raman scattering and a low sensitivity of near-infrared detectors. Nonlinear Raman spectroscopy is one of the techniques that can overcome the sensitivity problems and enable us to obtain time-resolved Raman spectra in resonance with near-IR transitions. In this article, the author introduces recent progress of ultrafast time-resolved near-infrared stimulated Raman spectroscopy. Optical setup, spectral and temporal resolution, and applications of the spectrometer are described. (author)

  7. Investigating Antibacterial Effects of Garlic (Allium sativum) Concentrate and Garlic-Derived Organosulfur Compounds on Campylobacter jejuni by Using Fourier Transform Infrared Spectroscopy, Raman Spectroscopy, and Electron Microscopy ▿ †

    Science.gov (United States)

    Lu, Xiaonan; Rasco, Barbara A.; Jabal, Jamie M. F.; Aston, D. Eric; Lin, Mengshi; Konkel, Michael E.

    2011-01-01

    Fourier transform infrared (FT-IR) spectroscopy and Raman spectroscopy were used to study the cell injury and inactivation of Campylobacter jejuni from exposure to antioxidants from garlic. C. jejuni was treated with various concentrations of garlic concentrate and garlic-derived organosulfur compounds in growth media and saline at 4, 22, and 35°C. The antimicrobial activities of the diallyl sulfides increased with the number of sulfur atoms (diallyl sulfide garlic, much greater than those of garlic phenolic compounds, as indicated by changes in the spectral features of proteins, lipids, and polysaccharides in the bacterial cell membranes. Confocal Raman microscopy (532-nm-gold-particle substrate) and Raman mapping of a single bacterium confirmed the intracellular uptake of sulfur and phenolic components. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) were employed to verify cell damage. Principal-component analysis (PCA), discriminant function analysis (DFA), and soft independent modeling of class analogs (SIMCA) were performed, and results were cross validated to differentiate bacteria based upon the degree of cell injury. Partial least-squares regression (PLSR) was employed to quantify and predict actual numbers of healthy and injured bacterial cells remaining following treatment. PLSR-based loading plots were investigated to further verify the changes in the cell membrane of C. jejuni treated with organosulfur compounds. We demonstrated that bacterial injury and inactivation could be accurately investigated by complementary infrared and Raman spectroscopies using a chemical-based, “whole-organism fingerprint” with the aid of chemometrics and electron microscopy. PMID:21642409

  8. Quantum cascade laser infrared spectroscopy of single cancer cells

    KAUST Repository

    Patel, Imran

    2017-03-27

    Quantum cascade laser infrared spectroscopy is a next generation novel imaging technique allowing high resolution spectral imaging of cells. We show after spectral pre-processing, identification of different cancer cell populations within minutes.

  9. Cerebral near infrared spectroscopy oximetry in extremely preterm infants

    DEFF Research Database (Denmark)

    Hyttel-Sorensen, Simon; Pellicer, Adelina; Alderliesten, Thomas

    2015-01-01

    OBJECTIVE: To determine if it is possible to stabilise the cerebral oxygenation of extremely preterm infants monitored by cerebral near infrared spectroscopy (NIRS) oximetry. DESIGN: Phase II randomised, single blinded, parallel clinical trial. SETTING: Eight tertiary neonatal intensive care unit...

  10. Quantum cascade laser infrared spectroscopy of single cancer cells

    KAUST Repository

    Patel, Imran; Rajamanickam, Vijayakumar Palanisamy; Bertoncini, Andrea; Pagliari, Francesca; Tirinato, Luca; Laptenok, Sergey P.; Liberale, Carlo

    2017-01-01

    Quantum cascade laser infrared spectroscopy is a next generation novel imaging technique allowing high resolution spectral imaging of cells. We show after spectral pre-processing, identification of different cancer cell populations within minutes.

  11. Fast infrared spectroscopy in supercritical fluids

    International Nuclear Information System (INIS)

    Sun, X.

    2000-05-01

    Chapter 1: Introduction. A brief introduction to supercritical fluids is given, illustrating why supercritical fluids are unique solvents and why there is a wide application of supercritical fluids in industry and laboratories. Potential ways for solvation in supercritical fluids to affect reactivity are briefly reviewed. A general introduction to the photochemistry of organometallic complexes is also given. Chapter 2: Time resolved vibrational spectroscopy. Time resolved resonance Raman is introduced and compared with Time-resolved infrared spectroscopy (TRIR). The different approaches of TRIR, including microsecond, nanosecond, and ultrafast (picosecond and femtosecond) systems are discussed. The advantages and disadvantages of these systems are also compared. The TRIR apparatus using an IR diode laser used for work in this thesis are described in detail. Experimental procedures for supercritical fluid TRIR experiments are described with emphasis on handling the IR cell for supercritical fluids and preparation of supercritical fluid solutions. Chapter 3: Photochemistry of group VIB hexacarbonyl compounds in supercritical noble gases and CO 2 solutions. A systematic TRIR study of the photolysis of M(CO) 6 in supercritical Ar, Kr, Xe, and CO 2 and the observation of M(CO) 5 L (M = Cr, Mo, and W; L = Ar (W only), Kr, Xe, and CO 2 ) is described. The second-order rate constants for the reaction of M(CO) 5 L with CO have been evaluated and the reactivity for each metal is Kr > Xe ∼ CO 2 . For M(CO) 5 Kr, M(CO) 5 Xe, or M(CO) 5 (CO 2 ), the reactivity is Cr ∼ Mo > W. In supercritical Kr doped with either Xe or CO 2 , the M(CO) 5 moiety interacts with Xe or CO 2 in preference to Kr. The effect of solvent density on the rate of the reaction of W(CO) 5 (CO 2 ) with CO has been investigated. The reaction of W(CO) 5 (CO 2 ) with CO in scCO 2 is predominantly a dissociative process. The activation energies for the reaction of W(CO) 5 Xe and W(CO) 5 (CO 2 ) with CO and

  12. Quantification of plaque area and characterization of plaque biochemical composition with atherosclerosis progression in ApoE/LDLR(-/-) mice by FT-IR imaging.

    Science.gov (United States)

    Wrobel, Tomasz P; Mateuszuk, Lukasz; Kostogrys, Renata B; Chlopicki, Stefan; Baranska, Malgorzata

    2013-11-07

    In this work the quantitative determination of atherosclerotic lesion area (ApoE/LDLR(-/-) mice) by FT-IR imaging is presented and validated by comparison with atherosclerotic lesion area determination by classic Oil Red O staining. Cluster analysis of FT-IR-based measurements in the 2800-3025 cm(-1) range allowed for quantitative analysis of the atherosclerosis plaque area, the results of which were highly correlated with those of Oil Red O histological staining (R(2) = 0.935). Moreover, a specific class obtained from a second cluster analysis of the aortic cross-section samples at different stages of disease progression (3, 4 and 6 months old) seemed to represent the macrophages (CD68) area within the atherosclerotic plaque.

  13. Structural characterization of ammonium uranate by infrared spectroscopy

    International Nuclear Information System (INIS)

    Rodriguez S, A.

    1994-01-01

    Infrared spectroscopy have been used to investigate the chemical composition of some ammonium uranates. In this study, I have attempted to establish the interrelationship between the structure of the products, the character of their infrared spectra and x-ray diffraction data capable of consistent interpretation in terms of defining the compounds. (Author)

  14. Técnicas FT-IR (PAS, UATR e Objetiva ATR Aplicadas à Caracterização de EPDM Modificada com Plasma

    Directory of Open Access Journals (Sweden)

    Renata Patrícia dos Santos

    2014-06-01

    Full Text Available Técnicas FT-IR (UATR, PAS e MIC, com objetiva ATR foram escolhidas para a caracterização da superfície da borracha de EPDM vulcanizada, após tratamento em plasma de Ar/O2 e N2/H2/Ar gerado em micro-ondas. Após tratamento, grupos oxigenados foram detectados por UATR e MIC/FT-IR, com objetiva ATR para as duas misturas gasosas, e possíveis grupos nitrogenados foram inseridos na superfície das amostras tratadas com plasma de N2/H2/Ar. A análise MIC/FT-IR sugeriu a formação de grupos em uma camada mais externa, para as amostras tratadas com plasma de N2/H2/Ar, sendo possível observar a redução na intensidade das bandas da absorção do CH2 e CH3, o que pode estar relacionado ao fato de o nitrogênio ser um gás menos permeável que o oxigênio. Diferentes velocidades, 0,05 cm.s-1 e 0,2 cm.s-1, foram utilizadas na análise PAS para avaliar a superfície após tratamento, e apenas para a velocidade 0,05 cm.s-1 com plasma de Ar/O2 alterações espectroscópicas foram detectadas. A redução na medida de ângulo de contato e o aumento na resistência ao descascamento da colagem indicaram melhoras nas propriedades adesivas da superfície. Falhas de adesão foram observadas entre a interface do filme de adesivo de PU e da borracha de EPDM, e confirmados por UATR/FT-IR.

  15. Synthesis of 2,4-disubstituted thiazole combinatorial unit on solid-phase: microwave assisted conversion of alcohol to amine monitored by FT-IR

    International Nuclear Information System (INIS)

    Antonow, Dyeison; Eifler-Lima, Vera Lucia; Mahler, S. Graciela; Serra, Gloria L.; Manta, Eduardo

    2005-01-01

    Microwave-assisted solid-phase synthesis of the 2,4-disubstituted thiazole 3 on Merrifield Resin is described. The hydroxyl moiety was converted to amine in five steps - including coupling and cleavage - within a total reaction time of 2 hours and 26% overall yield. The entire solid-phase synthesis was efficiently monitored by FT-IR/KBr pellets and allows potential use in combinatorial chemistry. (author)

  16. Analysis of clay smoking pipes from archeological sites in the region of the Guanabara Bay (Rio de Janeiro, Brazil) by FT-IR

    Science.gov (United States)

    Freitas, Renato P.; Ribeiro, Iohanna M.; Calza, Cristiane; Oliveira, Ana L.; Silva, Mariane L.; Felix, Valter S.; Ferreira, Douglas S.; Coelho, Felipe A.; Gaspar, Maria D.; Pimenta, André R.; Medeiros, Elanio A.; Lopes, Ricardo T.

    2016-06-01

    In this study, twenty samples of clay smoking pipes excavated in an 18 km2 area between the Macacu and Caceribu rivers, in the municipality of Itaboraí, Rio de Janeiro, Brazil were analyzed by FT-IR technique. The samples, excavated in different archeological sites of the region, are dated between the seventeenth and the nineteenth centuries and are part of the material culture left by Africans and African descendants that lived in the complex. FT-IR analyses and complementary SEM-EDS studies showed that the clay paste used in the manufacture of smoking pipes, mostly handcrafted, is composed of quartz, feldspar, phyllosilicates and iron oxides. Multivariate statistical tests (PCA) were applied to FT-IR data to assess the interactions between the archeological sites. The results indicated that one archeological site - Macacu IV - is greatly related to the other sites. The results obtained have helped archeologists and anthropologists in better understanding the manufacturing process employed in ancient ceramic artifacts produced during the period of colonial Brazil.

  17. IR Cards: Inquiry-Based Introduction to Infrared Spectroscopy

    Science.gov (United States)

    Bennett, Jacqueline; Forster, Tabetha

    2010-01-01

    As infrared spectroscopy (IR) is frequently used in undergraduate organic chemistry courses, an inductive introduction to IR spectroscopy that uses index cards printed with spectra, structures, and chemical names is described. Groups of students are given an alphabetized deck of these "IR cards" to sort into functional groups. The students then…

  18. Near-infrared spectroscopy during peripheral vascular surgery

    DEFF Research Database (Denmark)

    Eiberg, J P; Schroeder, T V; Vogt, K C

    1997-01-01

    Near-infrared spectroscopy was performed perioperatively on the dorsum of the foot in 14 patients who underwent infrainguinal bypass surgery using a prosthesis or the greater saphenous vein. Dual-wavelength continuous light spectroscopy was used to assess changes in tissue saturation before, duri...

  19. FT-IR-cPAS—New Photoacoustic Measurement Technique for Analysis of Hot Gases: A Case Study on VOCs

    Science.gov (United States)

    Hirschmann, Christian Bernd; Koivikko, Niina Susanna; Raittila, Jussi; Tenhunen, Jussi; Ojala, Satu; Rahkamaa-Tolonen, Katariina; Marbach, Ralf; Hirschmann, Sarah; Keiski, Riitta Liisa

    2011-01-01

    This article describes a new photoacoustic FT-IR system capable of operating at elevated temperatures. The key hardware component is an optical-readout cantilever microphone that can work up to 200 °C. All parts in contact with the sample gas were put into a heated oven, incl. the photoacoustic cell. The sensitivity of the built photoacoustic system was tested by measuring 18 different VOCs. At 100 ppm gas concentration, the univariate signal to noise ratios (1σ, measurement time 25.5 min, at highest peak, optical resolution 8 cm−1) of the spectra varied from minimally 19 for o-xylene up to 329 for butyl acetate. The sensitivity can be improved by multivariate analyses over broad wavelength ranges, which effectively co-adds the univariate sensitivities achievable at individual wavelengths. The multivariate limit of detection (3σ, 8.5 min, full useful wavelength range), i.e., the best possible inverse analytical sensitivity achievable at optimum calibration, was calculated using the SBC method and varied from 2.60 ppm for dichloromethane to 0.33 ppm for butyl acetate. Depending on the shape of the spectra, which often only contain a few sharp peaks, the multivariate analysis improved the analytical sensitivity by 2.2 to 9.2 times compared to the univariate case. Selectivity and multi component ability were tested by a SBC calibration including 5 VOCs and water. The average cross selectivities turned out to be less than 2% and the resulting inverse analytical sensitivities of the 5 interfering VOCs was increased by maximum factor of 2.2 compared to the single component sensitivities. Water subtraction using SBC gave the true analyte concentration with a variation coefficient of 3%, although the sample spectra (methyl ethyl ketone, 200 ppm) contained water from 1,400 to 100k ppm and for subtraction only one water spectra (10k ppm) was used. The developed device shows significant improvement to the current state-of-the-art measurement methods used in industrial

  20. Far-infrared spectroscopy of HII regions

    International Nuclear Information System (INIS)

    Emery, R.J.; Kessler, M.F.

    1984-01-01

    Interest has developed rapidly in the astrophysics associated with far-infrared line emission from ionised regions, following the development of spectroscopic instruments and observing facilities appropriate to those wavelengths. Far-infrared observations and their interpretation are now at the stage where the need for specific developments in theoretical and laboratory work have been identified. The need is also apparent for the development of models dealing with more realistic astrophysical situations. (Auth.)

  1. APPLICATION OF STANDARDIZED QUALITY CONTROL PROCEDURES TO OPEN-PATH FOURIER TRANSFORM INFRARED DATA COLLECTED AT A CONCENTRATED SWINE PRODUCTION FACILITY

    Science.gov (United States)

    Open-path Fourier transform infrared (OP/FT-IR) spectrometry was used to measure the concentrations of ammonia, methane, and other atmospheric eases at a concentrated swine production facility. A total of 2200 OP/FT-IR spectra were acquired along nine different monitoring paths d...

  2. Imaging Local Chemical Microstructure of Germinated Wheat with Synchrotron Infrared Microspectroscopy

    International Nuclear Information System (INIS)

    Koc, H.; Wetzel, D.

    2008-01-01

    The spatial resolution enabled by in situ Fourier-transform infrared (FT-IR) microspectroscopy as predicted from our earlier report in Spectroscopy (1) is applied to localized chemical analysis in this vital biological process of seed germination. Germination includes several different biochemical and structural processes. Ultimately, the entire seed is consumed in sustaining the new life that results after sprouting and growth (2-4). Alpha amylase production is the standard evidence for detection of sprouted (germinated) wheat at harvest. Moist preharvest conditions can cause devastating losses and render the harvested wheat unfit for flour production. Dormancy of dry seeds following harvest retards sprouting under proper storage.

  3. Infrared spectroscopy of Landau levels of graphene.

    Science.gov (United States)

    Jiang, Z; Henriksen, E A; Tung, L C; Wang, Y-J; Schwartz, M E; Han, M Y; Kim, P; Stormer, H L

    2007-05-11

    We report infrared studies of the Landau level (LL) transitions in single layer graphene. Our specimens are density tunable and show in situ half-integer quantum Hall plateaus. Infrared transmission is measured in magnetic fields up to B=18 T at selected LL fillings. Resonances between hole LLs and electron LLs, as well as resonances between hole and electron LLs, are resolved. Their transition energies are proportional to sqrt[B], and the deduced band velocity is (-)c approximately equal to 1.1 x 10(6) m/s. The lack of precise scaling between different LL transitions indicates considerable contributions of many-particle effects to the infrared transition energies.

  4. Cancer diagnosis by infrared spectroscopy: methodological aspects

    Science.gov (United States)

    Jackson, Michael; Kim, Keith; Tetteh, John; Mansfield, James R.; Dolenko, Brion; Somorjai, Raymond L.; Orr, F. W.; Watson, Peter H.; Mantsch, Henry H.

    1998-04-01

    IR spectroscopy is proving to be a powerful tool for the study and diagnosis of cancer. The application of IR spectroscopy to the analysis of cultured tumor cells and grading of breast cancer sections is outlined. Potential sources of error in spectral interpretation due to variations in sample histology and artifacts associated with sample storage and preparation are discussed. The application of statistical techniques to assess differences between spectra and to non-subjectively classify spectra is demonstrated.

  5. WW Domain Folding Complexity Revealed by Infrared Spectroscopy

    OpenAIRE

    Davis, Caitlin M.; Dyer, R. Brian

    2014-01-01

    Although the intrinsic tryptophan fluorescence of proteins offers a convenient probe of protein folding, interpretation of the fluorescence spectrum is often difficult because it is sensitive to both global and local changes. Infrared (IR) spectroscopy offers a complementary measure of structural changes involved in protein folding, because it probes changes in the secondary structure of the protein backbone. Here we demonstrate the advantages of using multiple probes, infrared and fluorescen...

  6. Application of infrared spectroscopy for diagnosis of kidney tumor tissue

    OpenAIRE

    Bandzevičiūtė, Rimantė

    2016-01-01

    Application of Infrared Spectroscopy for Diagnosis of Kidney Tumor Tissue It is possible to apply the technique of an attenuated total reflection of infrared radiation (ATR IR) for the characterisation of the removed tissues during the surgery. Application of this method for interstitium of the removed tissue does not require any specific sample preparation. For this reason ATR IR technique applied for the interstitium allows to get information about tissues immediately after surgical operati...

  7. Infrared and Raman Spectroscopy Principles and Spectral Interpretation

    CERN Document Server

    Larkin, Peter

    2011-01-01

    Infrared and Raman Spectroscopy: Principles and Spectral Interpretation explains the background, core principles and tests the readers understanding of the important techniques of Infrared and Raman Spectroscopy. These techniques are used by chemists, environmental scientists, forensic scientists etc to identify unknown chemicals. In the case of an organic chemist these tools are part of an armory of techniques that enable them to conclusively prove what compound they have made, which is essential for those being used in medical applications. The book reviews basic principles, instrumentation

  8. Infrared absorption spectroscopy and chemical kinetics of free radicals

    Energy Technology Data Exchange (ETDEWEB)

    Curl, R.F.; Glass, G.P. [Rice Univ., Houston, TX (United States)

    1993-12-01

    This research is directed at the detection, monitoring, and study of chemical kinetic behavior by infrared absorption spectroscopy of small free radical species thought to be important intermediates in combustion. During the last year, infrared kinetic spectroscopy using excimer laser flash photolysis and color-center laser probing has been employed to study the high resolution spectrum of HCCN, the rate constant of the reaction between ethynyl (C{sub 2}H) radical and H{sub 2} in the temperature region between 295 and 875 K, and the recombination rate of propargyl (CH{sub 2}CCH) at room temperature.

  9. Voyager infrared spectroscopy and radiometry investigation

    Energy Technology Data Exchange (ETDEWEB)

    Hanel, R; Conrath, B; Gautier, D; Gierasch, P; Kumar, S; Kunde, V; Lowman, P; Maguire, W; Pearl, J; Pirraglia, J [National Aeronautics and Space Administration, Greenbelt, Md. (USA). Goddard Space Flight Center

    1977-11-01

    The infrared investigation on Voyager uses two interferometers covering the spectral ranges 60-600 cm/sup -1/ (17-170 ..mu..m) and 1000-7000 cm/sup -1/ (1.4-10 ..mu..m), and a radiometer covering the range 8000-25000 cm/sup -1/ (0.4-1.2 ..mu..m). Two spectral resolutions (approximately 6.5 and 2.0 cm/sup -1/) are available for each of the interferometers. In the middle of the thermal channel (far infrared interferometer) the noise level is equivalent to the signal from a target at 50 K; in the middle of the reflected sunlight channel (near infrared interferometer) the noise level is equivalent to the signal from an object of albedo 0.2 at the distance of Uranus. For planets and satellites with substantial atmospheres, the data will be used to investigate cloud and gas composition (including isotopic ratios), haze scale height, atmospheric vertical thermal structure, local and planetary circulation and dynamics, and planetary energy balance. For satellites with tenuous atmospheres, data will be gathered on surface and atmospheric compositon, surface temperature and thermal properties, local and global phase functions, and surface structure. For Saturn's rings, the composition and radial structure, particle size and thermal characteristics will be investigated. Comparative studies of the planets and their satellite systems will be carried out.

  10. Far infrared spectroscopy of H II regions

    International Nuclear Information System (INIS)

    Ward, D.B.

    1976-01-01

    A fully liquid helium cooled grating spectrometer has been developed for far infrared observations from the NASA Lear Jet. This instrument has been used in observations of the galactic HII regions M42 and M17. The instrument is described, and the results of various performance tests and calibrations are presented. The methods employed in observations from the Lear Jet are described, and the data analysis procedures are discussed. The results of a search for the (O III) 88.16 micron fine structure line are presented. The intensity of the line in M17 is reported, and an upper limit given for the intensity in M42. These results are compared with theoretical predictions, and future applications of infrared line observations are discussed. Coarse resolution spectra of M42 and M17 from 45 to 115 microns are also presented. The emission from M42 is shown to be a very smooth function of wavelength, closely fitting the wavelength dependence of a 105 0 K graybody. The spectrum of M17 is very different, having a bump at approximately 75 microns and a general far infrared excess. The observed spectrum is compared to the predictions of models for M17

  11. Fourier transform infrared spectroscopy for sepia melanin

    CSIR Research Space (South Africa)

    Mbonyiryivuze, A

    2015-08-01

    Full Text Available Spectroscopy (FTIR) for assessing biogenic silica sample purity in geochemical analyses and palaeoenvironmental research,” Climate of the Past, vol. 7, p. 65- 74, 2011. [12] P. N. R. Sundar, Films minces à base de Si nanostructuré pour des cellules...

  12. Two-dimensional spectroscopy at infrared and optical frequencies

    OpenAIRE

    Hochstrasser, Robin M.

    2007-01-01

    This Perspective on multidimensional spectroscopy in the optical and infrared spectral regions focuses on the principles and the scientific and technical challenges facing these new fields. The methods hold great promise for advances in the visualization of time-dependent structural changes in complex systems ranging from liquids to biological assemblies, new materials, and fundamental physical processes. The papers in this special feature on multidimensional spectroscopy in chemistry, physic...

  13. Synthesis, single crystal X-ray, spectroscopic (FT-IR, UV-vis, fluorescence, 1H &13C NMR), computational (DFT/B3LYP) studies of some imidazole based picrates

    Science.gov (United States)

    Arockia doss, M.; Rajarajan, G.; Thanikachalam, V.; Selvanayagam, S.; Sridhar, B.

    2018-04-01

    2,4,5-triphenyl-1H-imidazol-3-ium picrate (1), 2-(4-fluorophenyl)-4,5-diphenyl-1H-imidazol-3-ium picrate (2), 2-(4-methylphenyl)-4,5-diphenyl-1H-imidazol-3-ium picrate (3) were synthesised. These compounds 1-3 were characterized by elemental, FT-IR, 1H NMR and 13C NMR analyses. The structure of compound 3 was further confirmed by single crystal X-ray diffraction. The studies reveal that the molecule is associated with weak Nsbnd H⋯O and Csbnd H⋯N and van der Waals interactions which are responsible for the formation and strengthening of supramolecular assembly. The nature of the interactions and their importance are explored using the Hirshfeld surface method. The physicochemical properties of the compounds 1-3 were evaluated by UV-vis spectroscopy, fluorescence spectroscopy, and thermogravimetric analysis. According to thermal data the salts possess excellent thermal stabilities with decomposition temperatures ranging from 220 to 280 °C. Second-harmonic generation (SHG) results exposed that the picrates 1-3 were about 1.13-1.50 times greater than potassium dihydrogen phosphate (KDP). Here we also used Density functional theory (DFT) calculations in order to investigate the opto-electronic properties. The obtained theoretical results validate with available experimental data.

  14. A high-temperature, ambient-pressure ultra-dry operando reactor cell for Fourier-transform infrared spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Köck, Eva-Maria; Kogler, Michaela; Pramsoler, Reinhold; Klötzer, Bernhard; Penner, Simon, E-mail: simon.penner@uibk.ac.at [Institute of Physical Chemistry, University of Innsbruck, Innrain 80-82, A-6020 Innsbruck (Austria)

    2014-08-15

    The construction of a newly designed high-temperature, high-pressure FT-IR reaction cell for ultra-dry in situ and operando operation is reported. The reaction cell itself as well as the sample holder is fully made of quartz glass, with no hot metal or ceramic parts in the vicinity of the high-temperature zone. Special emphasis was put on chemically absolute water-free and inert experimental conditions, which includes reaction cell and gas-feeding lines. Operation and spectroscopy up to 1273 K is possible, as well as pressures up to ambient conditions. The reaction cell exhibits a very easy and variable construction and can be adjusted to any available FT-IR spectrometer. Its particular strength lies in its possibility to access and study samples under very demanding experimental conditions. This includes studies at very high temperatures, e.g., for solid-oxide fuel cell research or studies where the water content of the reaction mixtures must be exactly adjusted. The latter includes all adsorption studies on oxide surfaces, where the hydroxylation degree is of paramount importance. The capability of the reaction cell will be demonstrated for two selected examples where information and in due course a correlation to other methods can only be achieved using the presented setup.

  15. Galileo infrared imaging spectroscopy measurements at venus

    Science.gov (United States)

    Carlson, R.W.; Baines, K.H.; Encrenaz, Th.; Taylor, F.W.; Drossart, P.; Kamp, L.W.; Pollack, James B.; Lellouch, E.; Collard, A.D.; Calcutt, S.B.; Grinspoon, D.; Weissman, P.R.; Smythe, W.D.; Ocampo, A.C.; Danielson, G.E.; Fanale, F.P.; Johnson, T.V.; Kieffer, H.H.; Matson, D.L.; McCord, T.B.; Soderblom, L.A.

    1991-01-01

    During the 1990 Galileo Venus flyby, the Near Infrared Mapping Spectrometer investigated the night-side atmosphere of Venus in the spectral range 0.7 to 5.2 micrometers. Multispectral images at high spatial resolution indicate substantial cloud opacity variations in the lower cloud levels, centered at 50 kilometers altitude. Zonal and meridional winds were derived for this level and are consistent with motion of the upper branch of a Hadley cell. Northern and southern hemisphere clouds appear to be markedly different. Spectral profiles were used to derive lower atmosphere abundances of water vapor and other species.

  16. Quantifying cerebral hypoxia by near-infrared spectroscopy tissue oximetry

    DEFF Research Database (Denmark)

    Rasmussen, Martin B.; Eriksen, Vibeke R.; Andresen, Bjørn

    2017-01-01

    Tissue oxygenation estimated by near-infrared spectroscopy (NIRS) is a volume-weighted mean of the arterial and venous hemoglobin oxygenation. In vivo validation assumes a fixed arterial-to-venous volume-ratio (AV-ratio). Regulatory cerebro-vascular mechanisms may change the AV-ratio. We used...

  17. Progress in far-infrared spectroscopy: Approximately 1890 to 1970

    Science.gov (United States)

    Mitsuishi, Akiyoshi

    2014-03-01

    The history of far-infrared spectroscopy from its beginning to around 1970 is reviewed. Before World War II, the size of the community investigating this topic was limited. During this period, in particular before 1925, about 90% of the papers were published by H. Rubens and his co-workers in Germany. One or two researchers from the US joined the Rubens group per year from 1890 to the beginning of 1910. During the next year or two, some researchers joined M. Czerny, who is seen as the successor of Rubens. After World War II, far-infrared techniques progressed further in the US, which did not suffer damage during the war. The advanced techniques of far-infrared grating spectroscopy were transferred from the US (R. A. Oetjen) to Japan (H. Yoshinaga). Yoshinaga and his co-workers expanded the techniques by themselves. This paper describes the historical development of far-infrared spectroscopy before Fourier transform spectroscopy became popular around 1970.

  18. WW domain folding complexity revealed by infrared spectroscopy.

    Science.gov (United States)

    Davis, Caitlin M; Dyer, R Brian

    2014-09-02

    Although the intrinsic tryptophan fluorescence of proteins offers a convenient probe of protein folding, interpretation of the fluorescence spectrum is often difficult because it is sensitive to both global and local changes. Infrared (IR) spectroscopy offers a complementary measure of structural changes involved in protein folding, because it probes changes in the secondary structure of the protein backbone. Here we demonstrate the advantages of using multiple probes, infrared and fluorescence spectroscopy, to study the folding of the FBP28 WW domain. Laser-induced temperature jumps coupled with fluorescence or infrared spectroscopy have been used to probe changes in the peptide backbone on the submillisecond time scale. The relaxation dynamics of the β-sheets and β-turn were measured independently by probing the corresponding IR bands assigned in the amide I region. Using these wavelength-dependent measurements, we observe three kinetics phases, with the fastest process corresponding to the relaxation kinetics of the turns. In contrast, fluorescence measurements of the wild-type WW domain and tryptophan mutants exhibit single-exponential kinetics with a lifetime that corresponds to the slowest phase observed by infrared spectroscopy. Mutant sequences provide evidence of an intermediate dry molten globule state. The slowest step in the folding of this WW domain is the tight packing of the side chains in the transition from the dry molten globule intermediate to the native structure. This study demonstrates that using multiple complementary probes enhances the interpretation of protein folding dynamics.

  19. Waiting Time Dynamics in Two-Dimensional Infrared Spectroscopy

    NARCIS (Netherlands)

    Jansen, Thomas L. C.; Knoester, Jasper

    We review recent work on the waiting time dynamics of coherent two-dimensional infrared (2DIR) spectroscopy. This dynamics can reveal chemical and physical processes that take place on the femto- and picosecond time scale, which is faster than the time scale that may be probed by, for example,

  20. Mid-infrared quantum cascade laser spectroscopy probing of the ...

    Indian Academy of Sciences (India)

    Aparajeo Chattopadhyay

    2018-05-07

    May 7, 2018 ... cm3 molecule. −1 s. −1 ... Quantum cascade laser; time-resolved mid-infrared spectroscopy; transient absorption; peroxy radicals .... peak of the laser emission profile. .... cal with O2 is a termolecular reaction (Eq. 3) and the.

  1. Fourier transform infrared (FTIR) spectroscopy for identification of ...

    African Journals Online (AJOL)

    Fourier transform infrared (FTIR) spectroscopy was used in this study to identify and determine spectral features of Chlorella vulgaris Beijerinck 1890 and Scenedesmus obliquus (Turpin) Kützing 1833. Two cultures were grown in a chemically-defined media under photoautotrophic culture conditions isolated from eutrophic ...

  2. Forensic applications of microscopical infrared internal reflection spectroscopy

    Science.gov (United States)

    Tungol, Mary W.; Bartick, Edward G.; Reffner, John A.

    1994-01-01

    Applications of microscopical infrared internal reflection spectroscopy in forensic science are discussed. Internal reflection spectra of single fibers, hairs, paint chips, vehicle rubber bumpers, photocopy toners, carbon copies, writing ink on paper, lipstick on tissue, black electrical tape, and other types of forensic evidence have been obtained. The technique is convenient, non-destructive, and may permit smeared materials to be analyzed in situ.

  3. Broadband integrated mid infrared light sources as enabling technology for point of care mid-infrared spectroscopy

    Science.gov (United States)

    2017-08-20

    AFRL-AFOSR-JP-TR-2017-0061 Broadband integrated mid-infrared light sources as enabling technology for point-of-care mid- infrared spectroscopy Alex...mid-infrared light sources as enabling technology for point-of-care mid-infrared spectroscopy 5a.  CONTRACT NUMBER 5b.  GRANT NUMBER FA2386-16-1-4037...Broadband integrated mid-infrared light sources as enabling technology for point-of-care mid- infrared spectroscopy ” Date: 16th August 2017 Name

  4. High resolution spectroscopy in the microwave and far infrared

    Science.gov (United States)

    Pickett, Herbert M.

    1990-01-01

    High resolution rotational spectroscopy has long been central to remote sensing techniques in atmospheric sciences and astronomy. As such, laboratory measurements must supply the required data to make direct interpretation of data for instruments which sense atmospheres using rotational spectra. Spectral measurements in the microwave and far infrared regions are also very powerful tools when combined with infrared measurements for characterizing the rotational structure of vibrational spectra. In the past decade new techniques were developed which have pushed high resolution spectroscopy into the wavelength region between 25 micrometers and 2 mm. Techniques to be described include: (1) harmonic generation of microwave sources, (2) infrared laser difference frequency generation, (3) laser sideband generation, and (4) ultrahigh resolution interferometers.

  5. Salmon Muscle Adherence to Polymer Coatings and Determination of Antibiotic Residues by Reversed-Phase High-Performance Liquid Chromatography Coupled to Selected Reaction Monitoring Mass Spectrometry, Atomic Force Microscopy, and Fourier Transform Infrared Spectroscopy

    Directory of Open Access Journals (Sweden)

    E. Zumelzu

    2015-01-01

    Full Text Available The persistent adhesion of salmon muscle to food container walls after treatment with urea solution was observed. This work evaluated the diffusion of antibiotics from the salmon muscle to the polyethylene terephthalate (PET coating protecting the electrolytic chromium coated steel (ECCS plates. New aquaculture production systems employ antibiotics such as florfenicol, florfenicol amine, oxytetracycline, and erythromycin to control diseases. The introduction of antibiotics is a matter of concern regarding the effects on human health and biodiversity. It is important to determine their impact on the adhesion of postmortem salmon muscle to can walls and the surface and structural changes affecting the functionality of multilayers. This work characterized the changes occurring in the multilayer PET polymer and steel of containers by electron microscopy, 3D atomic force microscopy (3D-AFM, X-ray photoelectron spectroscopy (XPS, and Fourier transform infrared spectroscopy (FT-IR analyses. A robust mass spectrometry methodology was employed to determine the presence of antibiotic residues. No evidence of antibiotics was observed on the protective coating in the range between 0.001 and 2.0 ng/mL; however, the presence of proteins, cholesterol, and alpha-carotene was detected. This in-depth profiling of the matrix-level elements is relevant for the use of adequate materials in the canning export industry.

  6. Computing protein infrared spectroscopy with quantum chemistry.

    Science.gov (United States)

    Besley, Nicholas A

    2007-12-15

    Quantum chemistry is a field of science that has undergone unprecedented advances in the last 50 years. From the pioneering work of Boys in the 1950s, quantum chemistry has evolved from being regarded as a specialized and esoteric discipline to a widely used tool that underpins much of the current research in chemistry today. This achievement was recognized with the award of the 1998 Nobel Prize in Chemistry to John Pople and Walter Kohn. As the new millennium unfolds, quantum chemistry stands at the forefront of an exciting new era. Quantitative calculations on systems of the magnitude of proteins are becoming a realistic possibility, an achievement that would have been unimaginable to the early pioneers of quantum chemistry. In this article we will describe ongoing work towards this goal, focusing on the calculation of protein infrared amide bands directly with quantum chemical methods.

  7. Infrared quantitative spectroscopy and planetary atmospheres

    Science.gov (United States)

    Flaud, J.-M.

    2009-04-01

    Optical measurements of atmospheric minor constituents are carried out using spectrometers working in the UV-visible, infrared and microwave spectral ranges. In all cases the quality of the analysis and of the interpretation of the atmospheric spectra requires the best possible knowledge of the molecular parameters of the species of interest. To illustrate this point we will concentrate on recent laboratory studies of nitric acid, chlorine nitrate and formaldehyde. Nitric acid is one of the important minor constituent of the terrestrial atmosphere. Using new and accurate experimental results concerning the spectroscopic properties of the H14NO3 and H15NO3 molecules, as well as improved theoretical methods (Perrin et al., 2004), it has been possible to generate an improved set of line parameters for these molecules in the 11.2 μm spectral region. These line parameters were used to detect for the first time the H15NO3 molecule in the atmosphere analyzing atmospheric spectra recorded by the MIPAS experiment. The retrievals of chlorine nitrate profiles are usually performed using absorption cross sections (Birk and Wagner, 2003). Following a high resolution analysis of the ν3 and ν4bands of this species in the 12.8 μm region wepropose, as a possibility, to use line by line calculation simulating its ν4Q-branch for the atmospheric temperature and pressure ranges. For the measurement of atmospheric formaldehyde concentrations, mid-infrared and ultraviolet absorptions are both used by ground, air or satellite instruments. It is then of the utmost importance to have consistent spectral parameters in these various spectral domains. Consequently the aim of the study performed at LISA (Gratien et al., 2007) was to intercalibrate formaldehyde spectra in the infrared and ultraviolet regions acquiring simultaneously UV and IR spectra using a common optical cell. The results of the work will be presented. Also high resolution infrared data derived from Perrin et al., 2003

  8. Spectroscopic (FT-IR, FT-Raman, 1H- and 13C-NMR, Theoretical and Microbiological Study of trans o-Coumaric Acid and Alkali Metal o-Coumarates

    Directory of Open Access Journals (Sweden)

    Małgorzata Kowczyk-Sadowy

    2015-02-01

    Full Text Available This work is a continuation of research on a correlation between the molecular structure and electronic charge distribution of phenolic compounds and their biological activity. The influence of lithium, sodium, potassium, rubidium and cesium cations on the electronic system of trans o-coumaric (2-hydroxy-cinnamic acid was studied. We investigated the relationship between the molecular structure of the tested compounds and their antimicrobial activity. Complementary molecular spectroscopic techniques such as infrared (FT-IR, Raman (FT-Raman, ultraviolet-visible (UV-VIS and nuclear magnetic resonance (1H- and 13C-NMR were applied. Structures of the molecules were optimized and their structural characteristics were calculated by the density functional theory (DFT using the B3LYP method with 6-311++G** as a basis set. Geometric and magnetic aromaticity indices, atomic charges, dipole moments and energies were also calculated. Theoretical parameters were compared to the experimental characteristics of investigated compounds. Correlations between certain vibrational bands and some metal parameters, such as electronegativity, ionization energy, atomic and ionic radius, were found. The microbial activity of studied compounds was tested against Escherichia coli, Bacillus subtilis, Pseudomonas aeruginosa, Staphylococcus aureus, Proteus vulgaris and Candida albicans.

  9. Quantum mechanical and spectroscopic (FT-IR, FT-Raman) study, NBO analysis, HOMO-LUMO, first order hyperpolarizability and molecular docking study of methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine by density functional method

    Science.gov (United States)

    Kuruvilla, Tintu K.; Prasana, Johanan Christian; Muthu, S.; George, Jacob; Mathew, Sheril Ann

    2018-01-01

    Quantum chemical techniques such as density functional theory (DFT) have become a powerful tool in the investigation of the molecular structure and vibrational spectrum and are finding increasing use in application related to biological systems. The Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) techniques are employed to characterize the title compound. The vibrational frequencies were obtained by DFT/B3LYP calculations with 6-31G(d,p) and 6-311 ++G(d,p) as basis sets. The geometry of the title compound was optimized. The vibrational assignments and the calculation of Potential Energy Distribution (PED) were carried out using the Vibrational Energy Distribution Analysis (VEDA) software. Molecular electrostatic potential was calculated for the title compound to predict the reactive sites for electrophilic and nucleophilic attack. In addition, the first-order hyperpolarizability, HOMO and LUMO energies, Fukui function and NBO were computed. The thermodynamic properties of the title compound were calculated at different temperatures, revealing the correlations between heat capacity (C), entropy (S) and enthalpy changes (H) with temperatures. Molecular docking studies were also conducted as part of this study. The paper further explains the experimental results which are in line with the theoretical calculations and provide optimistic evidence through molecular docking that the title compound can act as a good antidepressant. It also provides sufficient justification for the title compound to be selected as a good candidate for further studies related to NLO properties.

  10. Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV-Visible), NLO, NBO, HOMO-LUMO, Fukui function and molecular docking study of (E)-1-(5-bromo-2-hydroxybenzylidene)semicarbazide

    Science.gov (United States)

    Raja, M.; Raj Muhamed, R.; Muthu, S.; Suresh, M.

    2017-08-01

    The title compound, (E)-1-(5-bromo-2-hydroxybenzylidene)semicarbazide (15BHS) was synthesized and characterized by FT-IR, FT-Raman, UV, 1HNMR and 13CNMR spectral analysis. The optimized molecular geometry, the vibrational wavenumbers, the infrared intensities and the Raman scattering activities were calculated by using density functional theory(DFT) B3LYP method with 6-311++G(d,p) basis set. The detailed interpretation of the vibrational spectra has been carried out by VEDA program. The calculated HOMO and LUMO energies show that charge transfer within the molecule. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital analysis (NBO). The first order hyperpolarizability, Molecular electrostatic potential (MEP) and Fukui functions were also performed. To study the biological activity of the investigation molecule, molecular docking was done to identify the hydrogen bond lengths and binding energy with different antifungal proteins. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the 15BHS at different temperatures have been calculated.

  11. Vibrational spectra (FT-IR, FT-Raman), frontier molecular orbital, first hyperpolarizability, NBO analysis and thermodynamics properties of Piroxicam by HF and DFT methods

    Science.gov (United States)

    Suresh, S.; Gunasekaran, S.; Srinivasan, S.

    2015-03-01

    The solid phase FT-IR and FT-Raman spectra of 4-Hydroxy-2-methyl-N-(2-pyridinyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (Piroxicam) have been recorded in the region 4000-400 and 4000-100 cm-1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of piroxicam in the ground state have been calculated by Hartree-Fock (HF) and density functional theory (DFT) methods using 6-311++G(d,p) basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimental obtained by FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of the title compound has been made on the basis of the calculated potential energy distribution (PED). The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MESP) are also performed. The linear polarizability (α) and the first order hyper polarizability (β) values of the title compound have been computed. The molecular stability arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

  12. The use of UV, FT-IR and Raman spectra for the identification of the newest penem analogs: solutions based on mathematic procedure and the density functional theory.

    Science.gov (United States)

    Cielecka-Piontek, J; Lewandowska, K; Barszcz, B; Paczkowska, M

    2013-02-15

    The application of ultraviolet, FT-IR and Raman spectra was proposed for identification studies of the newest penem analogs (doripenem, biapenem and faropenem). An identification of the newest penem analogs based on their separation from related substances was achieved after the application of first derivative of direct spectra in ultraviolet which permitted elimination of overlapping effects. A combination of experimental and theoretical studies was performed for analyzing the structure and vibrational spectra (FT-IR and Raman spectra) of doripenem, biapenem and faropenem. The calculations were conducted using the density functional theory with the B3LYP hybrid functional and 6-31G(d,p) basis set. The confirmation of the applicability of the DFT methodology for interpretation of vibrational IR and Raman spectra of the newest penem analogs contributed to determination of changes of vibrations in the area of the most labile bonds. By employing the theoretical approach it was possible to eliminate necessity of using reference standards which - considering the instability of penem analogs - require that correction coefficients are factored in. Copyright © 2012 Elsevier B.V. All rights reserved.

  13. Caracterização por FT-IR da superfície de borracha EPDM tratada via plasma por micro-ondas

    Directory of Open Access Journals (Sweden)

    Renata P. dos Santos

    2012-01-01

    Full Text Available A superfície de uma borracha de etileno-propileno-dieno (EPDM vulcanizada foi modificada via plasma por microondas, com gases Ar, Ar/O2, N2/O2 e N2/H2, tendo como objetivo melhorar as propriedades adesivas da superfície. A técnica FT-IR/UATR foi escolhida para caracterizar as superfícies após tratamento, pois apresentou menor interferência dos ingredientes da formulação da EPDM, dentre as técnicas analisadas (ATR/KRS-5 e Ge. Grupos oxigenados foram inseridos na superfície da amostra tratada, mesmo quando não foi utilizado o oxigênio, pois estes grupos foram formados quando a superfície ativada foi exposta à atmosfera. Já em tratamentos contendo N2, grupos oxigenados e possíveis grupos nitrogenados foram identificados por FT-IR. Redução nos valores do ângulo de contato, aumento no trabalho de adesão e aumento no ensaio de resistência ao descascamento (EPDM × Poliuretano foram observados após tratamento com Ar e N2/H2, resultando em melhora nas propriedades adesivas da superfície tratada.

  14. Structural, Spectroscopic (FT-IR, Raman and NMR, Non-linear Optical (NLO, HOMO-LUMO and Theoretical (DFT/CAM-B3LYP Analyses of N-Benzyloxycarbonyloxy-5-Norbornene-2,3-Dicarboximide Molecule

    Directory of Open Access Journals (Sweden)

    Nuri ÖZTÜRK

    2018-02-01

    Full Text Available The experimental spectroscopic investigation of N-benzyloxycarbonyloxy-5-norbornene-2,3-dicarboximide (C17H15NO5 molecule has been done using 1H and 13C NMR chemical shifts, FT-IR and Raman spectroscopies. Conformational forms have been determined depending on orientation of N-benzyloxycarbonyloxy and 5-norbornene-2,3-dicarboximide (NDI groups of the title compound. The structural geometric optimizations, vibrational wavenumbers, NMR chemical shifts (in vacuum and chloroform and HOMO-LUMO analyses for all conformers of the title molecule have been done with DFT/CAM-B3LYP method at the 6-311++G(d,p basis set. Additionally, based on the calculated HOMO and LUMO energy values, some molecular properties such as ionization potential (I, electron affinity (A, electronegativity (χ, chemical hardness (h, chemical softness (z, chemical potential (μ and electrophilicity index (w parameters are determined for all conformers. The non-linear optical (NLO properties have been studied for the title molecule. We can say that the experimental spectral data are in accordance with calculated values.

  15. Infrared Spectroscopy of Discrete Uranyl Anion Complexes

    International Nuclear Information System (INIS)

    Groenewold, G. S.; Gianotto, Anita K.; McIIwain, Michael E.; Van Stipdonk, Michael J.; Kullman, Michael; Moore, David T.; Polfer, Nick; Oomens, Jos; Infante, Ivan A.; Visscher, Lucas; Siboulet, Bertrand; De Jong, Wibe A.

    2008-01-01

    The Free-Electron Laser for Infrared Experiments (FELIX) w 1 as used to study the wavelength-resolved multiple photon photodissociation of discrete, gas phase uranyl (UO2 2 2+) complexes containing a single anionic ligand (A), with or without ligated solvent molecules (S). The uranyl antisymmetric and symmetric stretching frequencies were measured for complexes with general formula [UO2A(S)n]+, where A was either hydroxide, methoxide, or acetate; S was water, ammonia, acetone, or acetonitrile; and n = 0-3. The values for the antisymmetric stretching frequency for uranyl ligated with only an anion ([UO2A]+) were as low or lower than measurements for [UO2]2+ ligated with as many as five strong neutral donor ligands, and are comparable to solution phase values. This result was surprising because initial DFT calculations predicted values that were 30-40 cm-1 higher, consistent with intuition but not with the data. Modification of the basis sets and use of alternative functionals improved computational accuracy for the methoxide and acetate complexes, but calculated values for the hydroxide were greater than the measurement regardless of the computational method used. Attachment of a neutral donor ligand S to [UO2A]+ produced [UO2AS]+, which produced only very modest changes to the uranyl antisymmetric stretch frequency, and did not universally shift the frequency to lower values. DFT calculations for [UO2AS]+ were in accord with trends in the data, and showed that attachment of the solvent was accommodated by weakening of the U-anion bond as well as the uranyl. When uranyl frequencies were compared for [UO2AS]+ species having different solvent neutrals, values decreased with increasing neutral nucleophilicity

  16. Fourier transform infrared spectroscopy in physics laboratory courses

    International Nuclear Information System (INIS)

    Möllmann, K-P; Vollmer, M

    2013-01-01

    Infrared spectrometry is one of the most important tools in the field of spectroscopic analysis. This is due to the high information content of spectra in the so-called spectroscopic fingerprint region, which enables measurement not only of gases, but also of liquids and solids. Today, infrared spectroscopy is almost completely dominated by Fourier transform infrared (FTIR) spectroscopy. FTIR spectroscopy is able to detect minute quantities in the ppm and ppb ranges, and the respective analyses are now standard tools in science as well as industry. Therefore FTIR spectroscopy should be taught within the standard curriculum at university to physicists and engineers. Here we present respective undergraduate laboratory experiments designed for students at the end of their third year. Experiments deal first with understanding the spectrometer and second with recording and analysing spectra. On the one hand, transmission spectra of gases are treated which relate to environmental analytics (being probably the most prominent and well-known examples), and on the other hand, the focus is on the transmission and reflection spectra of solids. In particular, silicon wafers are studied—as is regularly done in the microelectronics industry—in order to characterize their thickness, oxygen content and phonon modes. (paper)

  17. Infrared Spectroscopy Beamline Based on a Tabletop Storage Ring

    OpenAIRE

    Haque, Md. Monirul; Moon, Ahsa; Yamada, Hironari

    2012-01-01

    An optical beamline dedicated to the infrared (IR) spectroscopy has been constructed at MIRRORCLE, a tabletop storage ring. The beamline has been designed for the use of infrared synchrotron radiation (IRSR) emitted from a bending magnet of 156 mm bending radius with the acceptance angle of 355(H) × 138(V) mrad to obtain high flux. The IR emission is forced by an exactly circular optics, named photon storage ring (PhSR), placed around the electron orbit and is collected by a “magic mirror” as...

  18. Synchrotron-based far-infrared spectroscopy of nickel tungstate

    International Nuclear Information System (INIS)

    Kalinko, A.; Kuzmin, A.; Roy, P.; Evarestov, R.A.

    2016-01-01

    Monoclinic antiferromagnetic NiWO 4 was studied by far-infrared (30-600 cm -1 ) absorption spectroscopy in the temperature range of 5-300 K using the synchrotron radiation from SOLEIL source. Two isomorphous CoWO 4 and ZnWO 4 tungstates were investigated for comparison. The phonon contributions in the far-infrared range of tungstates were interpreted using the first-principles spin-polarized linear combination of atomic orbital calculations. No contributions from magnetic excitations were found in NiWO 4 and CoWO 4 below their Neel temperatures down to 5 K.

  19. Exploring proton doping in poly-3-methylpyrrole by infrared spectroscopy

    International Nuclear Information System (INIS)

    Sanchez de la Blanca, E.; Carrillo, I.; Redondo, M.I.; Gonzalez-Tejera, M.J.; Garcia, M.V.

    2007-01-01

    Structural changes induced by electrochemical redox processes or by pH variations on conducting poly-3-methylpyrrole, electrochemically synthesized in NaClO 4 acetonitrile solution, have been studied by infrared spectroscopy. With this aim infrared spectra of perchlorate doped poly-3-methylpyrrole films at different oxidation states as well as after immersion in acid (pH = 1) and basic (pH = 12.6) aqueous solutions have been analysed. The existence of proton-doping mechanism in this polymer has been confirmed from the comparative study of spectra of oxidized/reduced and acid/basic treated polymer

  20. Infrared-emission spectroscopy of CO on Ni

    International Nuclear Information System (INIS)

    Chiang, S.; Tobin, R.G.; Richards, P.L.

    1982-09-01

    We report the first observation of thermally emitted infrared radiation from vibrational modes of molecules adsorbed on clean, single-crystal metal surfaces. The observation of emission from CO adsorbed on Ni demonstrates the surface sensitivity of a novel apparatus for infrared vibrational spectroscopy, with a resolution of 1 to 15 cm -1 over the frequency range from 330 to 3000 cm -1 . A liquid-helium-cooled grating spectrometer measures the thermal radiation from a room-temperature, single-crystal sample, which is mounted in an ultrahigh-vacuum system. Measurements of frequencies and linewidths of CO on a single-crystal Ni sample, as a function of coverage, are discussed

  1. Breast phantom for mammary tissue characterization by near infrared spectroscopy

    International Nuclear Information System (INIS)

    Miranda, D A; Cristiano, K L; Gutiérrez, J C

    2013-01-01

    Breast cancer is a disease associated to a high morbidity and mortality in the entire world. In the study of early detection of breast cancer the development of phantom is so important. In this research we fabricate a breast phantom using a ballistic gel with special modifications to simulate a normal and abnormal human breast. Optical properties of woman breast in the near infrared region were modelled with the phantom we developed. The developed phantom was evaluated with near infrared spectroscopy in order to study its relation with breast tissue. A good optical behaviour was achieved with the model fabricated

  2. Protein folding and misfolding shining light by infrared spectroscopy

    CERN Document Server

    Fabian, Heinz

    2012-01-01

    Infrared spectroscopy is a new and innovative technology to study protein folding/misfolding events in the broad arsenal of techniques conventionally used in this field. The progress in understanding protein folding and misfolding is primarily due to the development of biophysical methods which permit to probe conformational changes with high kinetic and structural resolution. The most commonly used approaches rely on rapid mixing methods to initiate the folding event via a sudden change in solvent conditions. Traditionally, techniques such as fluorescence, circular dichroism or visible absorption are applied to probe the process. In contrast to these techniques, infrared spectroscopy came into play only very recently, and the progress made in this field up to date which now permits to probe folding events over the time scale from picoseconds to minutes has not yet been discussed in a book. The aim of this book is to provide an overview of the developments as seen by some of the main contributors to the field...

  3. Imperial College near infrared spectroscopy neuroimaging analysis framework.

    Science.gov (United States)

    Orihuela-Espina, Felipe; Leff, Daniel R; James, David R C; Darzi, Ara W; Yang, Guang-Zhong

    2018-01-01

    This paper describes the Imperial College near infrared spectroscopy neuroimaging analysis (ICNNA) software tool for functional near infrared spectroscopy neuroimaging data. ICNNA is a MATLAB-based object-oriented framework encompassing an application programming interface and a graphical user interface. ICNNA incorporates reconstruction based on the modified Beer-Lambert law and basic processing and data validation capabilities. Emphasis is placed on the full experiment rather than individual neuroimages as the central element of analysis. The software offers three types of analyses including classical statistical methods based on comparison of changes in relative concentrations of hemoglobin between the task and baseline periods, graph theory-based metrics of connectivity and, distinctively, an analysis approach based on manifold embedding. This paper presents the different capabilities of ICNNA in its current version.

  4. Enhancing the Responsivity of Uncooled Infrared Detectors Using Plasmonics for High-Performance Infrared Spectroscopy

    Directory of Open Access Journals (Sweden)

    Amr Shebl Ahmed

    2017-04-01

    Full Text Available A lead zirconate titanate (PZT;Pb(Zr0.52Ti0.48O3 layer embedded infrared (IR detector decorated with wavelength-selective plasmonic crystals has been investigated for high-performance non-dispersive infrared (NDIR spectroscopy. A plasmonic IR detector with an enhanced IR absorption band has been designed based on numerical simulations, fabricated by conventional microfabrication techniques, and characterized with a broadly tunable quantum cascade laser. The enhanced responsivity of the plasmonic IR detector at specific wavelength band has improved the performance of NDIR spectroscopy and pushed the limit of detection (LOD by an order of magnitude. In this paper, a 13-fold enhancement in the LOD of a methane gas sensing using NDIR spectroscopy is demonstrated with the plasmonic IR detector.

  5. Practical guide to interpretive near-infrared spectroscopy

    CERN Document Server

    Workman, Jr, Jerry

    2007-01-01

    Containing focused, comprehensive coverage, Practical Guide to Interpretive Near-Infrared Spectroscopy gives you the tools necessary to interpret NIR spectra. The authors present extensive tables, charts, and figures with NIR absorption band assignments and structural information for a broad range of functional groups, organic compounds, and polymers. They include visual spectral representation of all major compound functional groupings and NIR frequency ranges. Organized by functional group type and chemical structure, based on standard compound classification, the chapters are easy to

  6. Core-shell particle composition by liquid phase infrared spectroscopy

    International Nuclear Information System (INIS)

    Ribeiro, Luiz F.B.; Machado, Ricardo A.F.; Goncalves, Odinei H.; Bona, Evandro

    2011-01-01

    Polymeric particles with core-shell morphology can offer advantages over conventional particles improving properties like mechanical and chemical resistance. However, particle composition must be known due to its influence on the final properties. In this work liquid phase infrared spectroscopy was used to determine the overall composition of core-shell particles composed by polystyrene (core) and poly(methyl methacrylate) (shell). Results were in agreement with those obtained with H 1 Nuclear Magnetic Resonance data (Goncalves et al, 2008). (author)

  7. Radiolysis of ferrocyanide solutions studied by infrared spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Le Caer, S. [CEA/Saclay, DSM/DRECAM/SCM/URA 331 CNRS, F-91191Gif-sur-Yvette Cedex (France)]. E-mail: sophie.le-caer@cea.fr; Vigneron, G. [CEA/Saclay, DSM/DRECAM/SCM/URA 331 CNRS, F-91191Gif-sur-Yvette Cedex (France); Renault, J.P. [CEA/Saclay, DSM/DRECAM/SCM/URA 331 CNRS, F-91191Gif-sur-Yvette Cedex (France); Pommeret, S. [CEA/Saclay, DSM/DRECAM/SCM/URA 331 CNRS, F-91191Gif-sur-Yvette Cedex (France)

    2007-08-15

    The behavior of the neutral and basic aqueous ferrocyanide system under irradiation is investigated using the coupling of a LINAC with infrared spectroscopy. The comparison between the neutral and basic system evidences the formation of the hydroxopentacyanoferrate (III) ions and gives information on the reaction mechanisms. The pseudo-protective effect of the dissolved dioxygen on the ferrocyanide is explained via a mechanism implying the superoxide radical anion.

  8. Far-infrared ferroelectric soft mode spectroscopy on thin films

    Czech Academy of Sciences Publication Activity Database

    Petzelt, Jan; Ostapchuk, Tetyana

    2001-01-01

    Roč. 249, 1-2 (2001), s. 81-88 ISSN 0015-0193 R&D Projects: GA ČR GA202/98/1282; GA AV ČR IAA1010918; GA MŠk OC 514.10 Institutional research plan: CEZ:AV0Z1010914 Keywords : far-infrared spectroscopy * soft mode * dielectric spectra * permitivity Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.471, year: 2001

  9. Burned bones forensic investigations employing near infrared spectroscopy

    OpenAIRE

    Cascant, Mari Merce; Rubio, Sonia; Gallello, Gianni; Pastor, Agustin; Garrigues, Salvador; De la Guardia, Miguel

    2017-01-01

    The use of near infrared (NIR) spectroscopy was evaluated, by using chemometric tools, for the study of the environmental impact on burned bones. Spectra of internal and external parts of burned bones, together with sediment samples, were treated by Principal Component Analysis and cluster classification as exploratory techniques to select burned bone samples, less affected by environmental processes, to properly carry out forensic studies. Partial Least Square Discriminant Analysis was used ...

  10. [Near infrared spectroscopy study on water content in turbine oil].

    Science.gov (United States)

    Chen, Bin; Liu, Ge; Zhang, Xian-Ming

    2013-11-01

    Near infrared (NIR) spectroscopy combined with successive projections algorithm (SPA) was investigated for determination of water content in turbine oil. Through the 57 samples of different water content in turbine oil scanned applying near infrared (NIR) spectroscopy, with the water content in the turbine oil of 0-0.156%, different pretreatment methods such as the original spectra, first derivative spectra and differential polynomial least squares fitting algorithm Savitzky-Golay (SG), and successive projections algorithm (SPA) were applied for the extraction of effective wavelengths, the correlation coefficient (R) and root mean square error (RMSE) were used as the model evaluation indices, accordingly water content in turbine oil was investigated. The results indicated that the original spectra with different water content in turbine oil were pretreated by the performance of first derivative + SG pretreatments, then the selected effective wavelengths were used as the inputs of least square support vector machine (LS-SVM). A total of 16 variables selected by SPA were employed to construct the model of SPA and least square support vector machine (SPA-LS-SVM). There is 9 as The correlation coefficient was 0.975 9 and the root of mean square error of validation set was 2.655 8 x 10(-3) using the model, and it is feasible to determine the water content in oil using near infrared spectroscopy and SPA-LS-SVM, and an excellent prediction precision was obtained. This study supplied a new and alternative approach to the further application of near infrared spectroscopy in on-line monitoring of contamination such as water content in oil.

  11. Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV-Visible) study, potential energy surface scan, Fukui function analysis and HOMO-LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods.

    Science.gov (United States)

    Saravanan, S; Balachandran, V

    2014-09-15

    This study represents an integral approach towards understanding the electronic and structural aspects of 3-tert-butyl-4-methoxyphenol (TBMP). Fourier-transform Infrared (FT-IR) and Fourier-transform Raman (FT-Raman) spectra of TBMP was recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The molecular structures, vibrational wavenumbers, infrared intensities and Raman activities were calculated using DFT (B3LYP and LSDA) methods using 6-311++G (d,p) basis set. The most stable conformer of TBMP was identified from the computational results. The assignments of vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of TBMP have been discussed. The stability and charge delocalization of the molecule was studied by Natural Bond Orbital (NBO) analysis. UV-Visible spectrum and effects of solvents have been discussed and the electronic properties such as HOMO and LUMO energies were determined by time-dependent TD-DFT approach with B3LYP/6-311++G (d,p) level of theory. The molecule orbital contributions are studied by density of energy states (DOSs). The reactivity sites are identified by mapping the electron density into electrostatic potential surface (MEP). Mulliken analysis of atomic charges is also calculated. The thermodynamic properties at different temperatures were calculated, revealing the correlations between standard heat capacities, standard entropy and standard enthalpy changes with temperatures. Global hardness, global softness, global electrophilicity and ionization potential of the title compound are determined. Copyright © 2014 Elsevier B.V. All rights reserved.

  12. Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl.

    Science.gov (United States)

    Sebastian, S; Sundaraganesan, N; Karthikeiyan, B; Srinivasan, V

    2011-02-01

    The Fourier transform infrared (FT-IR) and FT-Raman of 4-methyl-2-cyanobiphenyl (4M2CBP) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been investigated with the help of density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the Gauge including atomic orbital (GIAO) method. The first order hyperpolarizability (β0) of this novel molecular system and related properties (β, α0 and Δα) of 4M2CBP are calculated using HF/6-311G(d,p) method on the finite-field approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ* and π* antibonding orbitals and second order delocalization energies (E2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent density functional theory (TD-DFT) approach. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra. Copyright © 2010 Elsevier B.V. All rights reserved.

  13. Spectroscopic investigation (FT-IR, FT-Raman), HOMO-LUMO, NBO, and molecular docking analysis of N-ethyl-N-nitrosourea, a potential anticancer agent

    Science.gov (United States)

    Singh, Priyanka; Islam, S. S.; Ahmad, Hilal; Prabaharan, A.

    2018-02-01

    Nitrosourea plays an important role in the treatment of cancer. N-ethyl-N-nitrosourea, also known as ENU, (chemical formula C3H7N3O2), is a highly potent mutagen. The chemical is an alkylating agent and acts by transferring the ethyl group of ENU to nucleobases (usually thymine) in nucleic acids. The molecular structure of N-ethyl-N-nitrosourea has been elucidated using experimental (FT-IR and FT-Raman) and theoretical (DFT) techniques. APT charges, Mulliken atomic charges, Natural bond orbital, Electrostatic potential, HOMO-LUMO and AIM analysis were performed to identify the reactive sites and charge transfer interactions. Furthermore, to evaluate the anticancer activity of ENU molecular docking studies were carried out against 2JIU protein.

  14. DSC, FT-IR, NIR, NIR-PCA and NIR-ANOVA for determination of chemical stability of diuretic drugs: impact of excipients

    Directory of Open Access Journals (Sweden)

    Gumieniczek Anna

    2018-03-01

    Full Text Available It is well known that drugs can directly react with excipients. In addition, excipients can be a source of impurities that either directly react with drugs or catalyze their degradation. Thus, binary mixtures of three diuretics, torasemide, furosemide and amiloride with different excipients, i.e. citric acid anhydrous, povidone K25 (PVP, magnesium stearate (Mg stearate, lactose, D-mannitol, glycine, calcium hydrogen phosphate anhydrous (CaHPO4 and starch, were examined to detect interactions. High temperature and humidity or UV/VIS irradiation were applied as stressing conditions. Differential scanning calorimetry (DSC, FT-IR and NIR were used to adequately collect information. In addition, chemometric assessments of NIR signals with principal component analysis (PCA and ANOVA were applied.

  15. FT-IR, FT-Raman, UV spectra and DFT calculations on monomeric and dimeric structure of 2-amino-5-bromobenzoic acid.

    Science.gov (United States)

    Karabacak, Mehmet; Cinar, Mehmet

    2012-02-01

    In this work, the molecular conformation, vibrational and electronic transition analysis of 2-amino-5-bromobenzoic acid (2A5BrBA) were presented for the ground state using experimental techniques (FT-IR, FT-Raman and UV) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-311++G(d,p) basis set. FT-IR and FT-Raman spectra were recorded in the regions of 400-4000 cm(-1) and 50-4000 cm(-1), respectively. There are four conformers, C1, C2, C3 and C4 for this molecule. The geometrical parameters, energies and wavenumbers have been obtained for all four conformers. The computational results diagnose the most stable conformer of 2A5BrBA as the C1 form. The complete assignments of fundamental vibrations were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Raman activities calculated by DFT method have been converted to the corresponding Raman intensities using Raman scattering theory. The UV spectra of investigated compound were recorded in the region of 200-400 nm for ethanol and water solutions. The electronic properties were evaluated with help of time-dependent DFT (TD-DFT) theoretically and results were compared with experimental observations. The thermodynamic properties of the studied compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures. The observed and the calculated geometric parameters, vibrational wavenumbers and electronic transitions were compared with observed data and found to be in good agreement. Copyright © 2011 Elsevier B.V. All rights reserved.

  16. FT-IR Spectroscopic study on the 4-(3-Cyclohexen-1-yl)pyridine metal (II) tetracyanonickelate complex

    International Nuclear Information System (INIS)

    Parlak, C.

    2005-01-01

    New Hofmann type complex in the form of M(4-Chpy) 2 Ni(CN) 4 (where 4-Chpy=4-(3- Cyclohexen-1-yl)pyridine and M = Ni) was prepared in powder form and its infrared spectra is reported in the range of 4000-400 cm - 1. The spectral findings suggest that this compound is similar in structure to the Hofmann type complexes and its structure consists of polymeric layers | M-Ni(CN) 4 |∞ with the 4-(3-Cyclohexen-1-yl)pyridine molecule bound to the metal atom (M)

  17. Infrared Spectroscopy of Noh Suspended in Solid Parahydrogen: Part Two

    Science.gov (United States)

    Balabanoff, Morgan E.; Mutunga, Fredrick M.; Anderson, David T.

    2015-06-01

    The only report in the literature on the infrared spectroscopy of the parent oxynitrene NOH was performed using Ar matrix isolation spectroscopy at 10 K. In this previous study, they performed detailed isotopic studies to make definitive vibrational assignments. NOH is predicted by high-level calculations to be in a triplet ground electronic state, but the Ar matrix isolation spectra cannot be used to verify this triplet assignment. In our 2013 preliminary report, we showed that 193 nm in situ photolysis of NO trapped in solid parahydrogen can also be used to prepare the NOH molecule. Over the ensuing two years we have been studying the infrared spectroscopy of this species in more detail. The spectra reveal that NOH can undergo hindered rotation in solid parahydrogen such that we can observe both a-type and b-type rovibrational transitions for the O-H stretch vibrational mode, but only a-type for the mode assigned to the bend. In addition, both observed a-type infrared absorption features (bend and OH stretch) display fine structure; an intense central peak with weaker peaks spaced symmetrically to both lower and higher wavenumbers. The spacing between the peaks is nearly identical for both vibrational modes. We now believe this fine structure is due to spin-rotation interactions and we will present a detailed analysis of this fine structure. Currently, we are performing additional experiments aimed at making 15NOH to test these preliminary assignments. The most recent data and up-to-date analysis will be presented in this talk. G. Maier, H. P. Reisenauer, M. De Marco, Angew. Chem. Int. Ed. 38, 108-110 (1999). U. Bozkaya, J. M. Turney, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 136, 164303 (2012). David T. Anderson and Mahmut Ruzi, 68th Ohio State University International Symposium on Molecular Spectroscopy, talk TE01 (2013).

  18. A comprehensive physicochemical, thermal, and spectroscopic characterization of zinc (II) chloride using X-ray diffraction, particle size distribution, differential scanning calorimetry, thermogravimetric analysis/differential thermogravimetric analysis, ultraviolet-visible, and Fourier transform-infrared spectroscopy.

    Science.gov (United States)

    Trivedi, Mahendra Kumar; Sethi, Kalyan Kumar; Panda, Parthasarathi; Jana, Snehasis

    2017-01-01

    Zinc chloride is an important inorganic compound used as a source of zinc and has other numerous industrial applications. Unfortunately, it lacks reliable and accurate physicochemical, thermal, and spectral characterization information altogether. Hence, the authors tried to explore in-depth characterization of zinc chloride using the modern analytical technique. The analysis of zinc chloride was performed using powder X-ray diffraction (PXRD), particle size distribution, differential scanning calorimetry (DSC), thermogravimetric analysis/differential thermogravimetric analysis (TGA/DTG), ultraviolet-visible spectroscopy (UV-vis), and Fourier transform-infrared (FT-IR) analytical techniques. The PXRD patterns showed well-defined, narrow, sharp, and the significant peaks. The crystallite size was found in the range of 14.70-55.40 nm and showed average crystallite size of 41.34 nm. The average particle size was found to be of 1.123 ( d 10 ), 3.025 ( d 50 ), and 6.712 ( d 90 ) μm and average surface area of 2.71 m 2 /g. The span and relative span values were 5.849 μm and 1.93, respectively. The DSC thermogram showed a small endothermic inflation at 308.10°C with the latent heat (ΔH) of fusion 28.52 J/g. An exothermic reaction was observed at 449.32°C with the ΔH of decomposition 66.10 J/g. The TGA revealed two steps of the thermal degradation and lost 8.207 and 89.72% of weight in the first and second step of degradation, respectively. Similarly, the DTG analysis disclosed T max at 508.21°C. The UV-vis spectrum showed absorbance maxima at 197.60 nm (λ max ), and FT-IR spectrum showed a peak at 511/cm might be due to the Zn-Cl stretching. These in-depth, comprehensive data would be very much useful in all stages of nutraceuticals/pharmaceuticals formulation research and development and other industrial applications.

  19. Can infrared spectroscopy provide information on protein-protein interactions?

    Science.gov (United States)

    Haris, Parvez I

    2010-08-01

    For most biophysical techniques, characterization of protein-protein interactions is challenging; this is especially true with methods that rely on a physical phenomenon that is common to both of the interacting proteins. Thus, for example, in IR spectroscopy, the carbonyl vibration (1600-1700 cm(-1)) associated with the amide bonds from both of the interacting proteins will overlap extensively, making the interpretation of spectral changes very complicated. Isotope-edited infrared spectroscopy, where one of the interacting proteins is uniformly labelled with (13)C or (13)C,(15)N has been introduced as a solution to this problem, enabling the study of protein-protein interactions using IR spectroscopy. The large shift of the amide I band (approx. 45 cm(-1) towards lower frequency) upon (13)C labelling of one of the proteins reveals the amide I band of the unlabelled protein, enabling it to be used as a probe for monitoring conformational changes. With site-specific isotopic labelling, structural resolution at the level of individual amino acid residues can be achieved. Furthermore, the ability to record IR spectra of proteins in diverse environments means that isotope-edited IR spectroscopy can be used to structurally characterize difficult systems such as protein-protein complexes bound to membranes or large insoluble peptide/protein aggregates. In the present article, examples of application of isotope-edited IR spectroscopy for studying protein-protein interactions are provided.

  20. Mid-Infrared Frequency-Agile Dual-Comb Spectroscopy

    Science.gov (United States)

    Luo, Pei-Ling; Yan, Ming; Iwakuni, Kana; Millot, Guy; Hänsch, Theodor W.; Picqué, Nathalie

    2016-06-01

    We demonstrate a new approach to mid-infrared dual-comb spectroscopy. It opens up new opportunities for accurate real-time spectroscopic diagnostics and it significantly simplifies the technique of dual-comb spectroscopy. Two mid-infrared frequency combs of slightly different repetition frequencies and moderate, but rapidly tunable, spectral span are generated in the 2800-3200 cm-1 region. The generators rely on electro-optic modulators, nonlinear fibers for spectral broadening and difference frequency generation and do not involve mode-locked lasers. Flat-top frequency combs span up to 10 cm-1 with a comb line spacing of 100 MHz (3×10-3 cm-1). The performance of the spectrometer without any phase-lock electronics or correction scheme is illustrated with spectra showing resolved comb lines and Doppler-limited spectra of methane. High precision on the spectroscopic parameter (line positions and intensities) determination is demonstrated for spectra measured on a millisecond time scale and it is validated with comparison with literature data. G. Millot, S. Pitois, M. Yan, T. Hovannysyan, A. Bendahmane, T.W. Hänsch, N. Picqué, Frequency-agile dual-comb spectroscopy, Nature Photonics 10, 27-30 (2016).

  1. Photoacoustic-based detector for infrared laser spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Scholz, L.; Palzer, S., E-mail: stefan.palzer@imtek.uni-freiburg.de [Department of Microsystems Engineering-IMTEK, Laboratory for Gas Sensors, University of Freiburg, Georges-Köhler-Allee 102, Freiburg 79110 (Germany)

    2016-07-25

    In this contribution, we present an alternative detector technology for use in direct absorption spectroscopy setups. Instead of a semiconductor based detector, we use the photoacoustic effect to gauge the light intensity. To this end, the target gas species is hermetically sealed under excess pressure inside a miniature cell along with a MEMS microphone. Optical access to the cell is provided by a quartz window. The approach is particularly suitable for tunable diode laser spectroscopy in the mid-infrared range, where numerous molecules exhibit large absorption cross sections. Moreover, a frequency standard is integrated into the method since the number density and pressure inside the cell are constant. We demonstrate that the information extracted by our method is at least equivalent to that achieved using a semiconductor-based photon detector. As exemplary and highly relevant target gas, we have performed direct spectroscopy of methane at the R3-line of the 2v{sub 3} band at 6046.95 cm{sup −1} using both detector technologies in parallel. The results may be transferred to other infrared-active transitions without loss of generality.

  2. Surface enhanced infrared spectroscopy using interacting gold nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Neubrech, Frank; Weber, Daniel; Pucci, Annemarie [Kirchhoff-Institut fuer Physik, Heidelberg (Germany); Shen, Hong [Universite Troyes, Troyes (France); Lamy de la Chapelle, Marc [Universite Paris 13, Bobigny (France)

    2009-07-01

    We performed surface enhanced infrared spectroscopy (SEIRS) of molecules adsorbed on gold nanowires using synchrotron light of the ANKA IR-beamline at the Forschungszentrum Karlsruhe (Germany). Arrays of gold nanowires with interparticle spacings down to 30nm were prepared by electron beam lithography. The interparticle distance was reduced further by wet-chemically increasing the size of the gold nanowires. The growth of the wires was proofed using IR spectroscopy as well as scanning electron microscopy. After this preparation step, appropriate arrays of nanowires with an interparticle distance down to a few nanometers were selected to demonstrate the surface enhanced infrared spectroscopy of one monolayer octadecanthiol (ODT). As know from SEIRS studies using single gold nanowires, the spectral position of the antenna-like resonance in relation to the absorption bands of ODT (2850cm-1 and 2919cm-1) is crucial for both, the lineshape of the molecular vibration and the signal enhancement. In contrast to single nanowires studies, a further increase of the enhanced signals is expected due to the interaction of the electromagnetic fields of the close-by nanowires.

  3. Vibrational Spectroscopy of Intramolecular Hydrogen Bonds in the Infrared and Near-Infrared Regions

    DEFF Research Database (Denmark)

    Schrøder, Sidsel Dahl

    and 1,4-diaminobutane). Experimentally, the hydrogen bonds have been studied with vibrational spectroscopy in the infrared and near-infrared regions. The focus is primarily on spectra recorded in the near-infrared regions, which in these studies are dominated by O-H and N-H stretching overtones....... Overtone spectra have been recorded with intracavity laser photoacoustic laser spectroscopy and conventional long path absorption spectroscopy. Theoretically, a combination of electronic structure calculations and local mode models have been employed to guide the assignment of bands in the vibrational......,4-diaminobutane, no sign of intramolecular N-H···N hydrogen bonds were identified in the overtone spectra. However, theoretical analyzes indicate that intramolecular N-H···N hydrogen bonds are present in all three diamines if two hydrogen atoms on one of the methylene groups are substituted with triuoromethyl...

  4. [Application of near-infrared spectroscopy in golf turfgrass management].

    Science.gov (United States)

    Li, Shu-Ying; Han, Jian-Guo

    2008-07-01

    The management of golf course is different from other turfs. Its particularity lies in its higher and more precise requirement during maintenance compare with other turfs. In case something happened to turf of golf course, more effective and higher speed detecting and resolution are required. Only the data about turf growth and environment were mastered precisely in time, the friendly environmental and scientific management goal could be completed effectively and economically. The near infrared spectroscopy is a new kind of effective, convenient and non-destructive analytical method in the turfgrass management of golf course in recent years. Many factors of turf-soil system in golf course could be determined by near infrared spectroscopy at the same time. In this paper, the existing literature that use of near infrared spectroscopy to study turfgrass and soil nutrient content, soil hygroscopic moisture, feasible fertilizer application time and rate, to fix the time and volume of irrigation, turfgrass visual quality evaluation, turfgrass disease prediction and prevention were reviewed. Most researchers considered the nutrition condition of turf impacted the visual and playing quality of golf course directly and then indirectly influenced most of assistant cultivation such as fertilization, mowing and irrigation and so on. The using of NIRS can detect the nutrient content of turfgrass effectively and estimate the nutrient is excessive or deficient quickly. And then the feasible time and rate of fertilizers can be decided. Comparing with the common judgment ways based on the season fertilization and visual estimation, the using of NIRS can reduce the application of fertilizers on the base of keeping the same turf quality simultaneously. NIRS can analysis many items of soil such as moisture, elements concentration, textures on the spot by the thousands. This method can get lots of cover-all data non-destructively. What's more, NIRS can analysis soil betimes quickly

  5. Functional Near Infrared Spectroscopy: Enabling Routine Functional Brain Imaging.

    Science.gov (United States)

    Yücel, Meryem A; Selb, Juliette J; Huppert, Theodore J; Franceschini, Maria Angela; Boas, David A

    2017-12-01

    Functional Near-Infrared Spectroscopy (fNIRS) maps human brain function by measuring and imaging local changes in hemoglobin concentrations in the brain that arise from the modulation of cerebral blood flow and oxygen metabolism by neural activity. Since its advent over 20 years ago, researchers have exploited and continuously advanced the ability of near infrared light to penetrate through the scalp and skull in order to non-invasively monitor changes in cerebral hemoglobin concentrations that reflect brain activity. We review recent advances in signal processing and hardware that significantly improve the capabilities of fNIRS by reducing the impact of confounding signals to improve statistical robustness of the brain signals and by enhancing the density, spatial coverage, and wearability of measuring devices respectively. We then summarize the application areas that are experiencing rapid growth as fNIRS begins to enable routine functional brain imaging.

  6. Neuroimaging with functional near infrared spectroscopy: From formation to interpretation

    Science.gov (United States)

    Herrera-Vega, Javier; Treviño-Palacios, Carlos G.; Orihuela-Espina, Felipe

    2017-09-01

    Functional Near Infrared Spectroscopy (fNIRS) is gaining momentum as a functional neuroimaging modality to investigate the cerebral hemodynamics subsequent to neural metabolism. As other neuroimaging modalities, it is neuroscience's tool to understand brain systems functions at behaviour and cognitive levels. To extract useful knowledge from functional neuroimages it is critical to understand the series of transformations applied during the process of the information retrieval and how they bound the interpretation. This process starts with the irradiation of the head tissues with infrared light to obtain the raw neuroimage and proceeds with computational and statistical analysis revealing hidden associations between pixels intensities and neural activity encoded to end up with the explanation of some particular aspect regarding brain function.To comprehend the overall process involved in fNIRS there is extensive literature addressing each individual step separately. This paper overviews the complete transformation sequence through image formation, reconstruction and analysis to provide an insight of the final functional interpretation.

  7. FT-IR investigation of proton transfer in irradiated ice at 90 K in the absence of mobile bjerrum defects

    International Nuclear Information System (INIS)

    Devlin, J.P.; Richardson, H.H.

    1984-01-01

    Samples of cubic and amorphous ice containing isolated D 2 O molecules have been prepared using established methods. Radiolysis with 1.7 MeV electrons at 90 K has been observed to convert the D 2 O in H 2 O cubic ice to primarily coupled HOD pairs (HOD) 2 rather than isolated HOD. Based on the assumption that radiolysis produces an abundance of mobile protons but relatively few mobile orientational defects this result was predictable, i.e., the motion of protons through D 2 O sites converts the D 2 O to coupled (HOD) 2 , while extensive conversion of (HOD) 2 units to isolated HOD requires the passage of orientational defects. Thus, the vanishingly small amount of isolated HOD formed during irradiation has been interpreted as evidence that no significant number of mobile orientational defects are produced by radiolysis. The ability to observe (HOD) 2 as a dominant spectroscopic species has added to the credibility of an earlier thermal study of the kinetics of proton motion in ice that was dependent on the quantitative determination of the (HOD) 2 concentration as a function of reaction time. Furthermore, the observation that protons produced radiolytically fall rapidly into shallow traps, from which they are released by modest warming (to approx.130 K), supports a suggestion by Warman that, for a brief period following a radiolysis pulse, mobile protons are in pseudoequilibrium with protons immobilized by association with L defects. The D 2 O isolated in amorphous ice was similarly converted to HOD by mobile protons produced during radiolysis. However, the broader infrared bands of the amorphous samples have prevented assigning the HOD to a particular form [(HOD) 2 or isolated HOD]. The interesting result was the indication that the proton mobility in amorphous ice is comparable to that for cubic ice

  8. Development of infrared spectroscopy techniques for environmental monitoring

    Energy Technology Data Exchange (ETDEWEB)

    Sandsten, Jonas

    2000-08-01

    Infrared spectroscopy techniques have long been utilized in identifying and quantifying species of interest to us. Many of the elementary molecules in the atmosphere interact with infrared radiation through their ability to absorb and emit energy in vibrational and rotational transitions. A large variety of methods for monitoring of molecules and aerosol particles by collecting samples or by using remote sensing methods are available. The objective of the work presented in this thesis was to develop infrared spectroscopic techniques to further enhance the amount of useful information obtained from gathering spectral data. A new method for visualization and quantification of gas flows based on gas-correlation techniques was developed. Real-time imaging of gas leaks and incomplete or erratic flare combustion of ethene was demonstrated. The method relies on the thermal background as a radiation source and the gas can be visualized in absorption or in emission depending on the temperature difference. Diode laser spectroscopy was utilized to monitor three molecular species at the same time and over the same path. Two near-infrared diode lasers beams were combined in a periodically poled lithium niobate crystal and by difference-frequency generation a third beam was created, enabling simultaneous monitoring of oxygen, water vapor and methane. Models of aerosol particle cross sections were used to simulate the diffraction pattern of light scattered by fibers, spherical particles and real particles, such as pollen, through a new aerosol particle sensing prototype. The instrument, using a coupled cavity diode laser, has been designed with a ray-tracing program and the final prototype was employed for single aerosol particle sizing and identification.

  9. Near-infrared spectroscopy. Innovative technology summary report

    International Nuclear Information System (INIS)

    1999-07-01

    A near-infrared (NIR) spectroscopy system with a remote fiber-optic probe was developed and demonstrated to measure the water content of high-level radioactive wastes from the underground storage tanks at the Hanford Site in richland Washington. The technology was developed as a cost-effective and safer alternative to the thermogravimetric analysis (TGA) technique in use as the baseline. This work was supported by the Tanks Focus Area (TFA) within the Department of Energy's (DOE) Office of Science and Technology (OST) in cooperation with the Hanford Tank Waste Remediation System (TWRS) Program

  10. Optical characterization of semiconductors infrared, Raman, and photoluminescence spectroscopy

    CERN Document Server

    Perkowitz, Sidney

    1993-01-01

    This is the first book to explain, illustrate, and compare the most widely used methods in optics: photoluminescence, infrared spectroscopy, and Raman scattering. Written with non-experts in mind, the book develops the background needed to understand the why and how of each technique, but does not require special knowledge of semiconductors or optics. Each method is illustrated with numerous case studies. Practical information drawn from the authors experience is given to help establish optical facilities, including commercial sources for equipment, and experimental details. For industrial sci

  11. Exploring process dynamics by near infrared spectroscopy in lactic fermentations

    DEFF Research Database (Denmark)

    Svendsen, Carina; Cieplak, Tomasz; van der Berg, Franciscus Winfried J

    2016-01-01

    In the industrial production of yoghurt, measurement of pH is normally the only in-line technique applied as a real-time monitoring signalfor following the dynamics during the fermentation process. However, every dairy company would benefit from an in-line technique giving information about...... the chemical composition, physical/textural properties and/or microbial contamination. In this study lactic fermentation batches with the starter bacteria Streptococcus thermophilus and Lactobacillus delbrueckii subsp. bulgaricus are explored by in-line near infrared (NIR) spectroscopy. The dynamics obtained...

  12. Predicting rapeseed oil content with near-infrared spectroscopy

    Directory of Open Access Journals (Sweden)

    Roberta Rossato

    2013-12-01

    Full Text Available The objective of this work was to establish a calibration equation and to estimate the efficiency of near-infrared reflectance (NIR spectroscopy for evaluating rapeseed oil content in Southern Brazil. Spectral data from 124 half-sib families were correlated with oil contents determined by the chemical method. The accuracy of the equation was verified by coefficient of determination (R² of 0.92, error of calibration (SEC of 0.78, and error of performance (SEP of 1.22. The oil content of ten genotypes, which were not included in the calibration with NIR, was similar to the one obtained by the standard chemical method. NIR spectroscopy is adequate to differentiate oil content of rapeseed genotypes.

  13. Gum Arabic authentication and mixture quantification by near infrared spectroscopy

    DEFF Research Database (Denmark)

    Dong, Yongjiang; Sørensen, Klavs Martin; He, Sailing

    2017-01-01

    A rapid and reliable method is developed for Gum Arabic authentication based on Near Infrared (NIR) spectroscopy and chemometric methods. On a large industrial collection of authentic gum Arabics, the two major Acacia gum species, Acacia senegal and Acacia seyal could be assigned perfectly...... by the NIR spectroscopic method. In addition, a partial least squares (PLS) regression model is calibrated to predict the blending percentage of the two pure gum types, producing an accuracy, root mean square error of cross validation (RMSECV) of 2.8%. Sampling of the Gum Arabic ‘tears’ is discussed......, and it was determined that subsamples from three ‘tears’ is required for a representative result. It is concluded that NIR spectroscopy is a very powerful and reliable method for authenticity testing of Gum Arabic species....

  14. Usefulness of portable near infrared spectroscopy in olive breeding programs

    Energy Technology Data Exchange (ETDEWEB)

    Leon-Moreno, L.

    2012-11-01

    The usefulness of portable near infrared (NIR) spectroscopy as a simple and efficient method to determine some of the main selection traits in olive breeding is evaluated in this work. Calibration models were developed and evaluated using partial least squares (PLS) regression from samples collected in different selection steps of the breeding work and under different experimental conditions. The results showed that accurate enough models (values of correlation between actual and predicted constituent higher than 0.9) were obtained for oil and moisture content in both cross validation and prediction results. Portable NIR spectroscopy could be used for selection of genotypes on the basis of these characters, providing similar ranking of genotypes than reference methods both in different selection steps of the breeding process (progenies and selection plots) and different experimental conditions (on-tree or under laboratory conditions). The advantages of this technique to improve the efficiency of the evaluation process in olive breeding programs are discussed. (Author) 21 refs.

  15. Near infrared spectroscopy in the development of solid dosage forms.

    Science.gov (United States)

    Räsänen, Eetu; Sandler, Niklas

    2007-02-01

    The use of near infrared (NIR) spectroscopy has rapidly grown partly due to demands of process analytical applications in the pharmaceutical industry. Furthermore, newest regulatory guidelines have advanced the increase of the use of NIR technologies. The non-destructive and non-invasive nature of measurements makes NIR a powerful tool in characterization of pharmaceutical solids. These benefits among others often make NIR advantageous over traditional analytical methods. However, in addition to NIR, a wide variety of other tools are naturally also available for analysis in pharmaceutical development and manufacturing, and those can often be more suitable for a given application. The versatility and rapidness of NIR will ensure its contribution to increased process understanding, better process control and improved quality of drug products. This review concentrates on the use of NIR spectroscopy from a process research perspective and highlights recent applications in the field.

  16. Two-dimensional infrared spectroscopy of vibrational polaritons.

    Science.gov (United States)

    Xiang, Bo; Ribeiro, Raphael F; Dunkelberger, Adam D; Wang, Jiaxi; Li, Yingmin; Simpkins, Blake S; Owrutsky, Jeffrey C; Yuen-Zhou, Joel; Xiong, Wei

    2018-04-19

    We report experimental 2D infrared (2D IR) spectra of coherent light-matter excitations--molecular vibrational polaritons. The application of advanced 2D IR spectroscopy to vibrational polaritons challenges and advances our understanding in both fields. First, the 2D IR spectra of polaritons differ drastically from free uncoupled excitations and a new interpretation is needed. Second, 2D IR uniquely resolves excitation of hybrid light-matter polaritons and unexpected dark states in a state-selective manner, revealing otherwise hidden interactions between them. Moreover, 2D IR signals highlight the impact of molecular anharmonicities which are applicable to virtually all molecular systems. A quantum-mechanical model is developed which incorporates both nuclear and electrical anharmonicities and provides the basis for interpreting this class of 2D IR spectra. This work lays the foundation for investigating phenomena of nonlinear photonics and chemistry of molecular vibrational polaritons which cannot be probed with traditional linear spectroscopy.

  17. A spectroelectrochemical cell for ultrafast two-dimensional infrared spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    El Khoury, Youssef; Van Wilderen, Luuk J. G. W.; Vogt, Tim; Winter, Ernst; Bredenbeck, Jens, E-mail: bredenbeck@biophysik.uni-frankfurt.org, E-mail: bredenbeck@biophysik.uni-frankfurt.de [Institut für Biophysik, Johann Wolfgang Goethe-Universität, Max-von-Laue-Strasse 1, 60438 Frankfurt (Germany)

    2015-08-15

    A spectroelectrochemical cell has been designed to combine electrochemistry and ultrafast two-dimensional infrared (2D-IR) spectroscopy, which is a powerful tool to extract structure and dynamics information on the femtosecond to picosecond time scale. Our design is based on a gold mirror with the dual role of performing electrochemistry and reflecting IR light. To provide the high optical surface quality required for laser spectroscopy, the gold surface is made by electron beam evaporation on a glass substrate. Electrochemical cycling facilitates in situ collection of ultrafast dynamics of redox-active molecules by means of 2D-IR. The IR beams are operated in reflection mode so that they travel twice through the sample, i.e., the signal size is doubled. This methodology is optimal for small sample volumes and successfully tested with the ferricyanide/ferrocyanide redox system of which the corresponding electrochemically induced 2D-IR difference spectrum is reported.

  18. A spectroelectrochemical cell for ultrafast two-dimensional infrared spectroscopy

    International Nuclear Information System (INIS)

    El Khoury, Youssef; Van Wilderen, Luuk J. G. W.; Vogt, Tim; Winter, Ernst; Bredenbeck, Jens

    2015-01-01

    A spectroelectrochemical cell has been designed to combine electrochemistry and ultrafast two-dimensional infrared (2D-IR) spectroscopy, which is a powerful tool to extract structure and dynamics information on the femtosecond to picosecond time scale. Our design is based on a gold mirror with the dual role of performing electrochemistry and reflecting IR light. To provide the high optical surface quality required for laser spectroscopy, the gold surface is made by electron beam evaporation on a glass substrate. Electrochemical cycling facilitates in situ collection of ultrafast dynamics of redox-active molecules by means of 2D-IR. The IR beams are operated in reflection mode so that they travel twice through the sample, i.e., the signal size is doubled. This methodology is optimal for small sample volumes and successfully tested with the ferricyanide/ferrocyanide redox system of which the corresponding electrochemically induced 2D-IR difference spectrum is reported

  19. Species authentication and geographical origin discrimination of herbal medicines by near infrared spectroscopy: A review

    OpenAIRE

    Wang, Pei; Yu, Zhiguo

    2015-01-01

    Near infrared (NIR) spectroscopy as a rapid and nondestructive analytical technique, integrated with chemometrics, is a powerful process analytical tool for the pharmaceutical industry and is becoming an attractive complementary technique for herbal medicine analysis. This review mainly focuses on the recent applications of NIR spectroscopy in species authentication of herbal medicines and their geographical origin discrimination. Keywords: Near infrared spectroscopy, Herbal medicine, Species...

  20. Near-infrared laboratory spectroscopy of mineral chemistry: A review

    Science.gov (United States)

    Meer, Freek van der

    2018-03-01

    Spectroscopy is the science concerned with the investigation and measurement of spectra produced when materials interacts with or emits electromagnetic radiation. Commercial infrared spectrometer were designed from the 1950's onward and found their way into the pharmaceutical and chemical industries. In the 1970's and 1980's also natural sciences notably mineralogy and vegetation science started systematically to measure optical properties of leaves and minerals/rocks with spectrometers. In the last decade spectroscopy has made the step from qualitative observations of mineral classes, soil type and vegetation biomass to quantitative estimates of mineral, soil and vegetation chemistry. This resulted in geothermometers used to characterize metamorphic and hydrothermal systems and to the advent of foliar biochemistry. More research is still needed to bridge the gap between laboratory spectroscopy and field spectroscopy. Empirical studies of minerals either as soil or rock constituents (and vegetation parameters) derived from regression analysis of spectra against chemistry is important in understanding the physics of the interaction of electromagnetic radiation and matter which in turn is important in the design of future satellite missions. Physics based models and retrievals are needed to operationalize these relationships and implement them in future earth observation missions as these are more robust and easy to transfer to other areas and data sets.

  1. Flow-through Fourier transform infrared sensor for total hydrocarbons determination in water.

    Science.gov (United States)

    Pérez-Palacios, David; Armenta, Sergio; Lendl, Bernhard

    2009-09-01

    A new flow-through Fourier transform infrared (FT-IR) sensor for oil in water analysis based on solid-phase spectroscopy on octadecyl (C18) silica particles has been developed. The C18 non-polar sorbent is placed inside the sensor and is able to retain hydrocarbons from water samples. The system does not require the use of chlorinated solvents, reducing the environmental impact, and the minimal sample handling stages serve to ensure sample integrity whilst reducing exposure of the analyst to any toxic hydrocarbons present within the samples. Fourier transform infrared (FT-IR) spectra were recorded by co-adding 32 scans at a resolution of 4 cm(-1) and the band located at 1462 cm(-1) due to the CH(2) bending was integrated from 1475 to 1450 cm(-1) using a baseline correction established between 1485 and 1440 cm(-1) using the areas as analytical signal. The technique, which provides a limit of detection (LOD) of 22 mg L(-1) and a precision expressed as relative standard deviation (RSD) lower than 5%, is considerably rapid and allows for a high level of automation.

  2. Physicochemical characterization by AFM, FT-IR and DSC and biological assays of a promising antileishmania delivery system loaded with a natural Brazilian product.

    Science.gov (United States)

    Marquele-Oliveira, Franciane; Torres, Elina Cassia; Barud, Hernane da Silva; Zoccal, Karina Furlani; Faccioli, Lúcia Helena; Hori, Juliana I; Berretta, Andresa Aparecida

    2016-05-10

    The control and treatment of Leishmaniasis, a neglected and infectious disease affecting approximately 12 million people worldwide, are challenging. Leishmania parasites multiply intracellularly within macrophages located in deep skin and in visceral tissues, and the currently employed treatments for this disease are subject to significant drawbacks, such as resistance and toxicity. Thus, the search for new Leishmaniasis treatments is compulsory, and Ocotea duckei Vattimo, a plant-derived product from the biodiverse Brazilian flora, may be a promising new treatment for this disease. In this regard, the aim of this work was to develop and characterize a delivery system based on solid lipid nanoparticles (SLN) that contain the liposoluble lignan fraction (LF) of Ocotea duckei Vattimo, which targets the Leishmania phagolysosome of infected macrophages. LF-loaded SLNs were obtained via the hot microemulsion method, and their physical and chemical properties were comprehensively assessed using PCS, AFM, SEM, FT-IR, DSC, HPLC, kinetic drug release studies, and biological assays. The size of the developed delivery system was 218.85±14.2 nm, its zeta potential was -30 mV and its entrapment efficiency (EE%) was high (the EEs% of YAN [yangambin] and EPI-YAN [epi-yangambin] markers were 94.21±0.40% and 94.20±0.00%, respectively). Microscopy, FT-IR and DSC assays confirmed that the delivery system was nanosized and indicated a core-shell encapsulation model, which corroborated the measured kinetics of drug release. The total in vitro release rates of YAN and EPI-YAN in buffer (with sink conditions attained) were 29.6±8.3% and 34.3±8.9%, respectively, via diffusion through the cellulose acetate membrane of the SLN over a period of 4 h. After 24 h, the release rates of both markers reached approximately 45%, suggesting a sustained pattern of release. Mathematical modeling indicated that both markers, YAN and EPI-YAN, followed matrix diffusion-based release kinetics (Higuchi

  3. Monitoring of alcoholic fermentation using near infrared and mid infrared spectroscopies combined with electronic nose and electronic tongue

    International Nuclear Information System (INIS)

    Buratti, S.; Ballabio, D.; Giovanelli, G.; Dominguez, C.M. Zuluanga; Moles, A.; Benedetti, S.; Sinelli, N.

    2011-01-01

    Graphical abstract: Application of non destructive methods for the monitoring of red wine fermentation in correlation with the evolution of chemical parameters. Highlights: → We monitored time-related changes in red wine fermentation process. → NIR and MIR spectroscopies, electronic nose and tongue were applied. → Data were kinetically modelled to identify critical points during fermentation. → NIR, MIR electronic nose and tongue were able to follow the fermentation process. → The models agreed with the evolution of chemical parameters. - Abstract: Effective fermentation monitoring is a growing need due to the rapid pace of change in the wine industry, which calls for fast methods providing real time information in order to assure the quality of the final product. The objective of this work is to investigate the potential of non-destructive techniques associated with chemometric data analysis, to monitor time-related changes that occur during red wine fermentation. Eight micro-fermentation trials conducted in the Valtellina region (Northern Italy) during the 2009 vintage, were monitored by a FT-NIR and a FT-IR spectrometer and by an electronic nose and tongue. The spectroscopic technique was used to investigate molecular changes, while electronic nose and electronic tongue evaluated the evolution of the aroma and taste profile during the must-wine fermentation. Must-wine samples were also analysed by traditional chemical methods in order to determine sugars (glucose and fructose) consumption and alcohol (ethanol and glycerol) production. Principal Component Analysis was applied to spectral, electronic nose and electronic tongue data, as an exploratory tool, to uncover molecular, aroma and taste modifications during the fermentation process. Furthermore, the chemical data and the PC1 scores from spectral, electronic nose and electronic tongue data were modelled as a function of time to identify critical points during fermentation. The results showed that

  4. Monitoring of alcoholic fermentation using near infrared and mid infrared spectroscopies combined with electronic nose and electronic tongue

    Energy Technology Data Exchange (ETDEWEB)

    Buratti, S., E-mail: susanna.buratti@unimi.it [Department of Food Science and Technology, Universita degli Studi di Milano, Via Celoria 2, 20133 Milano (Italy); Ballabio, D. [Department of Environmental Sciences, University of Milano-Bicocca, Piazza della Scienza 1, 20126 Milano (Italy); Giovanelli, G. [Department of Food Science and Technology, Universita degli Studi di Milano, Via Celoria 2, 20133 Milano (Italy); Dominguez, C.M. Zuluanga [Instituto de Ciencia y Tecnologia de Alimentos, Universidad Nacional de Colombia, Ciudad Universitaria, Bogota (Colombia); Moles, A.; Benedetti, S.; Sinelli, N. [Department of Food Science and Technology, Universita degli Studi di Milano, Via Celoria 2, 20133 Milano (Italy)

    2011-07-04

    Graphical abstract: Application of non destructive methods for the monitoring of red wine fermentation in correlation with the evolution of chemical parameters. Highlights: > We monitored time-related changes in red wine fermentation process. > NIR and MIR spectroscopies, electronic nose and tongue were applied. > Data were kinetically modelled to identify critical points during fermentation. > NIR, MIR electronic nose and tongue were able to follow the fermentation process. > The models agreed with the evolution of chemical parameters. - Abstract: Effective fermentation monitoring is a growing need due to the rapid pace of change in the wine industry, which calls for fast methods providing real time information in order to assure the quality of the final product. The objective of this work is to investigate the potential of non-destructive techniques associated with chemometric data analysis, to monitor time-related changes that occur during red wine fermentation. Eight micro-fermentation trials conducted in the Valtellina region (Northern Italy) during the 2009 vintage, were monitored by a FT-NIR and a FT-IR spectrometer and by an electronic nose and tongue. The spectroscopic technique was used to investigate molecular changes, while electronic nose and electronic tongue evaluated the evolution of the aroma and taste profile during the must-wine fermentation. Must-wine samples were also analysed by traditional chemical methods in order to determine sugars (glucose and fructose) consumption and alcohol (ethanol and glycerol) production. Principal Component Analysis was applied to spectral, electronic nose and electronic tongue data, as an exploratory tool, to uncover molecular, aroma and taste modifications during the fermentation process. Furthermore, the chemical data and the PC1 scores from spectral, electronic nose and electronic tongue data were modelled as a function of time to identify critical points during fermentation. The results showed that NIR and MIR

  5. Aplicação de análise multivariada aos dados de espectroscopia no infravermelho obtidos na polimerização in situ de adesivo à base de cianoacrilato Multivariate analyses on FT-IR data of polymerization in situ of cyanoacrylate adhesive

    Directory of Open Access Journals (Sweden)

    Francisco A. A. Miranda

    1998-06-01

    Full Text Available A polimerização de adesivo à base de cianoacrilato foi acompanhada por FT-IR durante 30 minutos. A aplicação das técnicas de estatística multivariada (análise de agrupamento hierárquico e a análise dos componentes principais aos espectros de infravermelho, permitiram uma melhor identificação das diferenças espectrais entre monômero e polímero e possibilitou, também, inferir que a quantidade de monômero e do mero no polímero se eqüivalem com seis minutos de polimerização. A técnica de infravermelho mostrou-se uma ferramenta adequada para o acompanhamento da cinética de reação de adesivo à base de cianoacrilato, que torna-se ainda mais eficiente quando associada às técnicas de estatística multivariada.The polymerization of a cyanoacrylate adhesive was accompanied by FT-IR during 30 minutes. The application of multivariate statistics techniques (Hierarchical Clusters Analyses and Principal Components on infrared spectra allowed a better identification of spectral differences between monomer and polymer and also permitted to infer that the quantity of monomer and of mer of the polymer are equal in six minutes polymerization (half-life. The infrared technique appeared as an apropriate tool for observing the kinetics of cyanoacrylate adhesive reaction, which becomes even more efficient when associated to multivariate statistics techniques.

  6. Differentiation and quality estimation of Cordyceps with infrared spectroscopy

    Science.gov (United States)

    Yang, Ping; Song, Ping; Sun, Su-Qin; Zhou, Qun; Feng, Shu; Tao, Jia-Xun

    2009-11-01

    Heretofore, a scientific and systemic method for differentiation and quality estimation of a well-known Chinese traditional medicine, 'Cordyceps', has not been established in modern market. In this paper, Fourier-transform infrared spectroscopy (FTIR) and two-dimensional correlation infrared spectroscopy (2D-IR) are employed to propose a method for analysis of Cordyceps. It has presented that IR spectra of real Cordyceps of different origins and counterfeits have their own macroscopic fingerprints, with discriminated shapes, positions and intensities. Their secondary derivative spectra can amplify the differences and confirm the potentially characteristic IR absorption bands 1400-1700 cm -1 to be investigated in 2D-IR. Many characteristic fingerprints are discovered in 2D-IR spectra in the range of 1400-1700 cm -1 and hetero 2D spectra of 670-780 cm -1 × 1400-1700 cm -1. The different fingerprints display different chemical constitutes. Through the three steps, different Cordyceps and their counterfeits can be discriminated effectively and their qualities distinctly display. Successful analysis of eight Cordyceps capsule products has proved the practicability of the method, which can also be applied to the quality estimation of other Chinese traditional medicines.

  7. Rapid identification of closely related muscle foods by vibrational spectroscopy and machine learning.

    Science.gov (United States)

    Ellis, David I; Broadhurst, David; Clarke, Sarah J; Goodacre, Royston

    2005-12-01

    Muscle foods are an integral part of the human diet and during the last few decades consumption of poultry products in particular has increased significantly. It is important for consumers, retailers and food regulatory bodies that these products are of a consistently high quality, authentic, and have not been subjected to adulteration by any lower-grade material either by accident or for economic gain. A variety of methods have been developed for the identification and authentication of muscle foods. However, none of these are rapid or non-invasive, all are time-consuming and difficulties have been encountered in discriminating between the commercially important avian species. Whilst previous attempts have been made to discriminate between muscle foods using infrared spectroscopy, these have had limited success, in particular regarding the closely related poultry species, chicken and turkey. Moreover, this study includes novel data since no attempts have been made to discriminate between both the species and the distinct muscle groups within these species, and this is the first application of Raman spectroscopy to the study of muscle foods. Samples of pre-packed meat and poultry were acquired and FT-IR and Raman measurements taken directly from the meat surface. Qualitative interpretation of FT-IR and Raman spectra at the species and muscle group levels were possible using discriminant function analysis. Genetic algorithms were used to elucidate meaningful interpretation of FT-IR results in (bio)chemical terms and we show that specific wavenumbers, and therefore chemical species, were discriminatory for each type (species and muscle) of poultry sample. We believe that this approach would aid food regulatory bodies in the rapid identification of meat and poultry products and shows particular potential for rapid assessment of food adulteration.

  8. Characterizing aeroallergens by infrared spectroscopy of fungal spores and pollen.

    Directory of Open Access Journals (Sweden)

    Boris Zimmermann

    Full Text Available Fungal spores and plant pollen cause respiratory diseases in susceptible individuals, such as asthma, allergic rhinitis and hypersensitivity pneumonitis. Aeroallergen monitoring networks are an important part of treatment strategies, but unfortunately traditional analysis is time consuming and expensive. We have explored the use of infrared spectroscopy of pollen and spores for an inexpensive and rapid characterization of aeroallergens.The study is based on measurement of spore and pollen samples by single reflectance attenuated total reflectance Fourier transform infrared spectroscopy (SR-ATR FTIR. The experimental set includes 71 spore (Basidiomycota and 121 pollen (Pinales, Fagales and Poales samples. Along with fresh basidiospores, the study has been conducted on the archived samples collected within the last 50 years.The spectroscopic-based methodology enables clear spectral differentiation between pollen and spores, as well as the separation of confamiliar and congeneric species. In addition, the analysis of the scattering signals inherent in the infrared spectra indicates that the FTIR methodology offers indirect estimation of morphology of pollen and spores. The analysis of fresh and archived spores shows that chemical composition of spores is well preserved even after decades of storage, including the characteristic taxonomy-related signals. Therefore, biochemical analysis of fungal spores by FTIR could provide economical, reliable and timely methodologies for improving fungal taxonomy, as well as for fungal identification and monitoring. This proof of principle study shows the potential for using FTIR as a rapid tool in aeroallergen studies. In addition, the presented method is ready to be immediately implemented in biological and ecological studies for direct measurement of pollen and spores from flowers and sporocarps.

  9. Fringes in FTIR spectroscopy revisited: understanding and modelling fringes in infrared spectroscopy of thin films.

    Science.gov (United States)

    Konevskikh, Tatiana; Ponossov, Arkadi; Blümel, Reinhold; Lukacs, Rozalia; Kohler, Achim

    2015-06-21

    The appearance of fringes in the infrared spectroscopy of thin films seriously hinders the interpretation of chemical bands because fringes change the relative peak heights of chemical spectral bands. Thus, for the correct interpretation of chemical absorption bands, physical properties need to be separated from chemical characteristics. In the paper at hand we revisit the theory of the scattering of infrared radiation at thin absorbing films. Although, in general, scattering and absorption are connected by a complex refractive index, we show that for the scattering of infrared radiation at thin biological films, fringes and chemical absorbance can in good approximation be treated as additive. We further introduce a model-based pre-processing technique for separating fringes from chemical absorbance by extended multiplicative signal correction (EMSC). The technique is validated by simulated and experimental FTIR spectra. It is further shown that EMSC, as opposed to other suggested filtering methods for the removal of fringes, does not remove information related to chemical absorption.

  10. Infrared spectroscopy of molecular submonolayers on surfaces by infrared scanning tunneling microscopy: tetramantane on Au111.

    Science.gov (United States)

    Pechenezhskiy, Ivan V; Hong, Xiaoping; Nguyen, Giang D; Dahl, Jeremy E P; Carlson, Robert M K; Wang, Feng; Crommie, Michael F

    2013-09-20

    We have developed a new scanning-tunneling-microscopy-based spectroscopy technique to characterize infrared (IR) absorption of submonolayers of molecules on conducting crystals. The technique employs a scanning tunneling microscope as a precise detector to measure the expansion of a molecule-decorated crystal that is irradiated by IR light from a tunable laser source. Using this technique, we obtain the IR absorption spectra of [121]tetramantane and [123]tetramantane on Au(111). Significant differences between the IR spectra for these two isomers show the power of this new technique to differentiate chemical structures even when single-molecule-resolved scanning tunneling microscopy (STM) images look quite similar. Furthermore, the new technique was found to yield significantly better spectral resolution than STM-based inelastic electron tunneling spectroscopy, and to allow determination of optical absorption cross sections. Compared to IR spectroscopy of bulk tetramantane powders, infrared scanning tunneling microscopy (IRSTM) spectra reveal narrower and blueshifted vibrational peaks for an ordered tetramantane adlayer. Differences between bulk and surface tetramantane vibrational spectra are explained via molecule-molecule interactions.

  11. Ferutinin as a Ca(2+) complexone: lipid bilayers, conductometry, FT-IR, NMR studies and DFT-B3LYP calculations.

    Science.gov (United States)

    Dubis, A; Zamaraeva, M V; Siergiejczyk, L; Charishnikova, O; Shlyonsky, V

    2015-10-07

    Calcium ionophoretic properties of ferutinin were re-evaluated in solvent-containing bilayer lipid membranes. The slopes of conductance-concentration curves suggest that in the presence of a solvent in the membrane the majority of complexes appear to consist of a single terpenoid molecule bound to one Ca ion. By contrast, the stoichiometry of ferutinin-Ca(2+) complexes in acetone determined using the conductometric method was 2 : 1. While the cation-cation selectivity of ferutinin did not change, the cation-anion selectivity slightly decreased in solvent containing membranes. FT-IR and NMR data together with DFT calculations at the B3LYP/6-31G(d) level of theory indicate that in the absence of Ca ions ferutinin molecules are hydrogen-bonded at the phenol hydroxyl groups. The variations of absorption assigned to -OH and -C-O stretching mode suggest that ferutinin interacts strongly with Ca ions via the hydroxyl group of ferutinol and carboxyl oxygen of the complex ether bond. The coordination through the carbonyl group of ferutinin was demonstrated by theoretical calculations. Taken together, ferutinin molecules form H-bonded dimers, while complexation of Ca(2+) by ferutinin ruptures this hydrogen bond due to spatial re-orientation of the ferutinin molecules from parallel to antiparallel alignment.

  12. FT-IR spectra of the anti-HIV nucleoside analogue d4T (Stavudine). Solid state simulation by DFT methods and scaling by different procedures

    Science.gov (United States)

    Alcolea Palafox, M.; Kattan, D.; Afseth, N. K.

    2018-04-01

    A theoretical and experimental vibrational study of the anti-HIV d4T (stavudine or Zerit) nucleoside analogue was carried out. The predicted spectra in the three most stable conformers in the biological active anti-form of the isolated state were compared. Comparison of the conformers with those of the natural nucleoside thymidine was carried out. The calculated spectra were scaled by using different scaling procedures and three DFT methods. The TLSE procedure leads to the lowest error and is thus recommended for scaling. With the population of these conformers the IR gas-phase spectra were predicted. The crystal unit cell of the different polymorphism forms of d4T were simulated through dimer forms by using DFT methods. The scaled spectra of these dimer forms were compared. The FT-IR spectrum was recorded in the solid state in the 400-4000 cm-1 range. The respective vibrational bands were analyzed and assigned to different normal modes of vibration by comparison with the scaled vibrational values of the different dimer forms. Through this comparison, the polymorphous form of the solid state sample was identified. The study indicates that d4T exist only in the ketonic form in the solid state. The results obtained were in agreement with those determined in related anti-HIV nucleoside analogues.

  13. FT-IR spectroelectrochemical study of the reduction of 1,4-dinitrobenzene on Au electrode: Hydrogen bonding and protonation in proton donor mixed media

    International Nuclear Information System (INIS)

    Tian Dexiang; Jin Baokang

    2011-01-01

    Highlights: → 1,4-Dinitrobenzene electrochemical reduction on the Au electrode is explored. → Radical anion (PNB· - ) is found both in aprotic media and in proton donors mixed media. → The H-bonding forming between PNB· - , PNB 2- and proton donors in low donors concentration. → The protonation of PNB 2- occurs in high concentration proton donor mixed media. - Abstract: The electrochemical behavior of 1,4-dinitrobenzene (1,4-PNB) on the Au electrode was investigated by cyclic voltammetry (CV), in situ FT-IR spectroelectrochemistry, cyclic voltabsorptometry (CVA) and derivative cyclic voltabsorptometry (DCVA) techniques. In aprotic media, 1,4-dinitrobenzene is reversibly reduced in two-step one-electron transfer. A series of IR absorption bands at 1056, 1210, 1341, 1356, 1464 and 1549 cm -1 , tracing to PNB; PNB· - and PNB 2- are observed. In the presence of proton donors mixed media, with increasing concentrations of proton donors, hydrogen-bonding and protonation process are found successively. The values of combining proton donors with per PNB 2- to form hydrogen-bonding are estimated by using electrochemical parameters. The result of forming aromatic nitroso compound is supported by tracing the change of IR absorption bands at 1149 and 1587 cm -1 at high concentration of proton donors. Based on CVA and DCVA techniques, it is clearly distinguished that the mechanisms of electrochemical reduction of PNB are elaborated in different systems.

  14. Structural, spectroscopic (FT-IR, NMR, UV-visible), nonlinear optical (NLO), cytotoxic and molecular docking studies of 4-nitro-isonitrosoacetophenone (ninapH) by DFT method

    Science.gov (United States)

    Kucuk, Ilhan; Kaya, Yunus; Kaya, A. Asli

    2017-07-01

    (4-Nitro-phenyl)-oxo-acetaldehyde oxime (ninapH) is a type of oxime, which has a oxime and α-carbonyl groups. This molecule has been synthesized from literature procedure. The structural properties and conformational behaviors were examined using the density functional theory (DFT) with the B3LYP method combined with the 6-311++G(d,p) basis set. As a result of the conformational studies, the most stable conformer was determined, and then this molecule was optimized with the same basis set. Comprehensive theoretical and experimental structural studies on the molecule have been carried out by FT-IR, NMR and UV-vis spectrometry. The calculated HOMO and LUMO energies show that charge transfer within the molecule. The first order hyperpolarizability and molecular electrostatic potential (MEP) were also performed. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the ninapH have been calculated at different temperatures, 100-1000 K. In addition, the molecular docking studies have been performed with DNA and protein structures (downloaded from Protein Data Bank).

  15. Vibrational frequency analysis, FT-IR, DFT and M06-2X studies on tert-Butyl N-(thiophen-2yl)carbamate

    Science.gov (United States)

    Sert, Yusuf; Singer, L. M.; Findlater, M.; Doğan, Hatice; Çırak, Ç.

    2014-07-01

    In this study, the experimental and theoretical vibrational frequencies of a newly synthesized tert-Butyl N-(thiophen-2yl)carbamate have been investigated. The experimental FT-IR (4000-400 cm-1) spectrum of the molecule in the solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with the 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The vibrational frequencies have been assigned using potential energy distribution (PED) analysis by using VEDA 4 software. The computational optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with related literature results. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and are depicted.

  16. Synthesis, molecular structure, FT-IR and XRD investigations of 2-(4-chlorophenyl)-2-oxoethyl 2-chlorobenzoate: a comparative DFT study.

    Science.gov (United States)

    Chidan Kumar, C S; Fun, Hoong Kun; Tursun, Mahir; Ooi, Chin Wei; Chandraju, Siddegowda; Quah, Ching Kheng; Parlak, Cemal

    2014-04-24

    2-(4-Chlorophenyl)-2-oxoethyl 2-chlorobenzoate has been synthesized, its structural and vibrational properties have been reported using FT-IR and single-crystal X-ray diffraction (XRD) studies. The conformational analysis, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the synthesized compound (C15H10Cl2O3) have been examined by means of Becke-3-Lee-Yang-Parr (B3LYP) density functional theory (DFT) method together with 6-31++G(d,p) basis set. Furthermore, reliable conformational investigation and vibrational assignments have been made by the potential energy surface (PES) and potential energy distribution (PED) analyses, respectively. Calculations are performed with two possible conformations. The title compound crystallizes in orthorhombic space group Pbca with the unit cell dimensions a=12.312(5) Å, b=8.103(3) Å, c=27.565(11) Å, V=2750.0(19) Å(3). B3LYP method provides satisfactory evidence for the prediction of vibrational wavenumbers and structural parameters. Copyright © 2014 Elsevier B.V. All rights reserved.

  17. Molecular vibrational investigation [FT-IR, FT-Raman, UV-Visible and NMR] on Bis(thiourea) Nickel chloride using HF and DFT calculations

    Science.gov (United States)

    Anand, S.; Sundararajan, R. S.; Ramachandraraja, C.; Ramalingam, S.; Durga, R.

    2015-03-01

    In the present research work, the FT-IR, FT-Raman spectra of the Bis(thiourea) Nickel chloride (BTNC) were recorded and analyzed. The observed fundamental frequencies in finger print and functional group regions were assigned according to their uniqueness region. The computational calculations were carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The present organo-metallic compound was made up of covalent and coordination covalent bonds. The modified vibrational pattern of the complex molecule associated with ligand group was analyzed. Furthermore, the 13C NMR and 1H NMR spectral data were calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP/6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts linked to TMS were compared. A investigation on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies were carried out. The kubo gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The NLO properties related to Polarizability and hyperpolarizability based on the finite-field approach were also discussed.

  18. Spectroscopic [FT-IR and FT-Raman] and theoretical [UV-Visible and NMR] analysis on α-Methylstyrene by DFT calculations

    Science.gov (United States)

    Karthikeyan, N.; Joseph Prince, J.; Ramalingam, S.; Periandy, S.

    2015-05-01

    In the present research work, the FT-IR, FT-Raman and 13C and 1H NMR spectra of the α-Methylstyrene were recorded. The observed fundamental frequencies in finger print as well as functional group regions were assigned according to their uniqueness region. The Gaussian computational calculations are carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The impact of the presence of vinyl group in phenyl structure of the compound is investigated. The modified vibrational pattern of the molecule associated vinyl group was analyzed. Moreover, 13C NMR and 1H NMR were calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP methods and the 6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts linked to TMS were compared. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies were carried out. The kubo gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The NLO properties related to Polarizability and hyperpolarizability based on the finite-field approach were also discussed.

  19. Quantum chemical modeling of new derivatives of (E,E)-azomethines: Synthesis, spectroscopic (FT-IR, UV/Vis, polarization) and thermophysical investigations

    Science.gov (United States)

    Shahab, Siyamak; Sheikhi, Masoome; Filippovich, Liudmila; Anatol'evich, Dikusar Evgenij; Yahyaei, Hooriye

    2017-06-01

    In the present work, the molecular structures of three new azomethine dyes: N-benzylidene-4-((E)-phenyldiazenyl)aniline (PAZB-1), 2-methoxy-4-(((4-((E)- phenyldiazenyl)phenyl)imino)methyl)phenol (PAZB-2) and 2-methoxy-5-((E)-((4-((E)- phenyldiazenyl)phenyl)imino)methyl)phenol (PAZB-8) have been predicted and investigated using Density Functional Theory (DFT) in dimethylformamide (DMF). The geometries of the azomethine dyes were optimized by PBE0/6-31 + G* level of theory. The electronic spectra of these azomethine dyes in a DMF solution was carried out by TDPBE0/6-31 + G* method. After quantum-chemical calculations three new azomethine dyes for optoelectronic applications were synthesized. FT-IR spectra of the title compounds are recorded and discussed. The computed absorption spectral data of the azomethine dyes are in good agreement with the experimental data, thus allowing an assignment of the UV/Vis spectra. On the basis of polyvinyl alcohol (PVA) and the new synthesized azomethine dyes polarizing films for Visible region of spectrum were developed. The main optical parameters of polarizing PVA-films (Transmittance, Polarization Efficiency and Dichroic Ratio) have been measured and discussed. Anisotropy of thermal conductivity of the PVA-films has been studied.

  20. Advantages of TOF-SIMS analysis of hydroxyapatite and fluorapatite in comparison with XRD, HR-TEM and FT-IR.

    Science.gov (United States)

    Okazaki, Masayuki; Hirata, Isao; Matsumoto, Takuya; Takahashi, Junzo

    2005-12-01

    The chemical analysis of hydroxyapatite and fluorapatite was carried out using time-of-flight secondary ion mass spectrometry (TOF-SIMS). Hydroxyapatite and fluorapatite were synthesized at 80 +/- 1 degrees C and pH 7.4 +/- 0.2. Fluorapatite was better crystallized, with its (300) reflection shifted to a slightly higher angle. High-resolution transmission electron microscopy clearly revealed a typical, regular hexagonal cross section perpendicular to the c-axis for fluorapatite and a flattened hexagonal cross section for hydroxyapatite. FT-IR spectra of fluorapatite confirmed the absence of OH absorption peak--which was seen in hydroxyapatite at about 3570 cm(-1). TOF-SIMS mass spectra showed a peak at 40 amu due to calcium. In addition, a peak at 19 amu due to fluorine could be clearly seen, although the intensities of PO, PO2, and PO3 were very low. It was confirmed that TOF-SIMS clearly showed the differences between positive and negative mass spectra of hydroxyapatite and fluorapatite, especially for F-. We concluded that TOF-SIMS exhibited distinct advantages compared with other methods of analysis.