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Sample records for infrared spectroscopy raman

  1. Application of infrared and Raman spectroscopy in paint trace examination.

    PubMed

    Zi?ba-Palus, Janina; Trzci?ska, Beata M

    2013-09-01

    Raman spectroscopy has proved to be a promising technique in forensic examinations, where optical microscopy, micro-infrared spectroscopy, and microspectrophotometry in the visible and UV range are used for identification and differentiation between paint traces. Often no organic pigments are detected using Fourier transform infrared spectroscopy, because their content in a trace is usually undetectable. Application of a micro-Raman spectrometer equipped with several excitation lasers helps forensic experts in paint analysis enabling identification of main pigments. Three cases concerning comparative examination of car paint are discussed in detail. The comparison of Raman spectra of paint chips found on clothing of a victim or smears found on body of a damaged car to these of paint chips originated from the suspected car enabled us to identify the car involved in the accident. When no comparative material is available, the method can be useful in establishing the color and make of the car. PMID:23865525

  2. Potential of Raman and Infrared Spectroscopy for Plant Analysis

    NASA Astrophysics Data System (ADS)

    Schulz, H.

    2008-11-01

    Various mid-infrared (MIR) and Raman spectroscopic methods applied to the analysis of valuable plant substances or quality parameters in selected horticultural and agricultural crops are presented. Generally, both spectroscopy techniques allow to identify simultaneously characteristic key bands of individual plant components (e.g. carotenoids, alkaloids, polyacetylenes, fatty acids, amino acids, terpenoids). In contrast to MIR methods Raman spectroscopy mostly does not need any sample pre-treatment; even fresh plant material can be analysed without difficulty because water shows only weak Raman scattering properties. In some cases a significant sensivity enhancement of Raman signals can be achieved if the exciting laser wavelength is adjusted to the absorption range of particular plant chromophores such as carotenoids (Resonance Raman effect). Applying FT-IR or FT Raman micro-spectroscopy the distribution of certain plant constituents in the cell wall can be identified without the need for any physical separation. Furthermore it is also possible to analyse secondary metabolites occurring in the cell vacuoles if significant key bands do not coincide with the spectral background of the plant matrix.

  3. Near infrared Raman spectroscopy for Alzheimer's disease detection

    NASA Astrophysics Data System (ADS)

    Sudworth, Caroline D.; Archer, John K. J.; Mann, David

    2005-08-01

    In recent years, the use of Raman spectroscopy for the detection and diagnosis of disease has steadily grown within the research field. However, this research has primarily been restricted to oncology. This research expands the use of Raman spectroscopy as a potential tool for the diagnosis of Alzheimer's disease, which is currently the most prevalent, and fastest growing type of dementia in the Western world. Using a commercial Raman spectrometer (Renishaw PLC ®, UK) flash frozen post-mortem ex vivo brain tissue sections were illuminated using a high power (20mW) 830 nm near infrared diode laser, and subsequently spectra were gained in the region of 2000-200 cm-1 from a 10 second accumulation time. Ethical approval was gained for the examination of 18 individual donors exhibiting varying states of Alzheimer's disease, Huntingdon's disease and their corresponding age-matched healthy controls. Following on from previous preliminary studies, the Raman spectra were found to be highly reproducible, and when examined further, the spectra showed differences relating to the content and structure of the proteins in the individual brain samples, in particular, the beta-amyloid protein structure found in Alzheimer's disease patients. Principle components analysis further determined these protein structural changes, with Alzheimer's disease and Huntingdon's disease samples being defined from the healthy controls, and from each other.

  4. Synchrotron infrared and Raman spectroscopy of microdiamonds from Erzgebirge, Germany

    SciTech Connect

    Dobrzhinetskaya,L.; Liu, Z.; Cartigny, P.; Zhang, J.; Tchkhetia, D.; Hemley, R.; Green, H.

    2006-01-01

    Metamorphic diamonds from the Erzgebirge, Germany have been investigated using synchrotron infrared absorption, Raman scattering, and fluorescence spectroscopy. Infrared absorption features associated with C-C, C-H bonds, molecular H{sub 2}O, OH- and CO{sub 3}{sup 2-} radicals, and N-impurities were observed. The results suggest that a carbon-oxygen-hydrogen (COH) supercritical fluid is the most probable concept to explain the origin of diamonds from ultrahigh-pressure metamorphic terranes (UHPM). Investigation of the nitrogen impurities suggests that the Erzgebirge diamonds belong to the Type 1b-1aA, which is similar to metamorphic diamonds from the Kokchetav massif of Kazakhstan and the Western Gneiss Region of Norway, and differentiates them from other nitrogen-bearing diamonds from kimberlitic sources (Type 1aAB). The occurrence of nitrogen impurities as single atoms in the crystal lattice implies that the Erzgebirge diamonds had a short residence at high-pressure and high-temperature, which therefore suggests a possibility for very fast exhumation. Both infrared and previous studies of nanoinclusions using a transmission electron microscope support a concept of diamond crystallization from a COH rich supercritical fluid.

  5. Raman and infrared spectroscopy of organic electronic devices

    NASA Astrophysics Data System (ADS)

    Furukawa, Y.

    2010-09-01

    We present Raman and infrared studies on the structures of organic semiconductor thin films used for electronic devices. The Raman spectra of crystalline and amorphous states of an organic semiconductor, N,N'-di-1-naphthaleyl-N,N'-diphenyl-1,1'-biphenyl-4,4'-diamine (NPD), were measured. These states give rise to slightly different peak positions and widths of each Raman band. Raman images were observed for polycrystalline pentacene films evaporated on a silicon substrate. The structural defects were found in the images of the intensity ratio I1596/I1533, which reflects the orientation of molecules i.e., crystalline domains. Photoinduced infrared absorption from the composite of regioregular poly(3-dodecylthiphene) and C60 was measured by the difference FT-IR method. The observed absorption is attributable to photogenerated carriers. The action spectra of photoinduced infrared absorption are explained by electron transfer from photogenerated excited states on a polymer chain to C60.

  6. Near-infrared-excited confocal Raman spectroscopy advances in vivo diagnosis of cervical precancer

    NASA Astrophysics Data System (ADS)

    Duraipandian, Shiyamala; Zheng, Wei; Ng, Joseph; Low, Jeffrey J. H.; Ilancheran, Arunachalam; Huang, Zhiwei

    2013-06-01

    Raman spectroscopy is a unique optical technique that can probe the changes of vibrational modes of biomolecules associated with tissue premalignant transformation. This study evaluates the clinical utility of confocal Raman spectroscopy over near-infrared (NIR) autofluorescence (AF) spectroscopy and composite NIR AF/Raman spectroscopy for improving early diagnosis of cervical precancer in vivo at colposcopy. A rapid NIR Raman system coupled with a ball-lens fiber-optic confocal Raman probe was utilized for in vivo NIR AF/Raman spectral measurements of the cervix. A total of 1240 in vivo Raman spectra [normal (n=993), dysplasia (n=247)] were acquired from 84 cervical patients. Principal components analysis (PCA) and linear discriminant analysis (LDA) together with a leave-one-patient-out, cross-validation method were used to extract the diagnostic information associated with distinctive spectroscopic modalities. The diagnostic ability of confocal Raman spectroscopy was evaluated using the PCA-LDA model developed from the significant principal components (PCs) [i.e., PC4, 0.0023% PC5, 0.00095% PC8, 0.00022%, (p<0.05)], representing the primary tissue Raman features (e.g., 854, 937, 1095, 1253, 1311, 1445, and 1654 cm-1). Confocal Raman spectroscopy coupled with PCA-LDA modeling yielded the diagnostic accuracy of 84.1% (a sensitivity of 81.0% and a specificity of 87.1%) for in vivo discrimination of dysplastic cervix. The receiver operating characteristic curves further confirmed that the best classification was achieved using confocal Raman spectroscopy compared to the composite NIR AF/Raman spectroscopy or NIR AF spectroscopy alone. This study illustrates that confocal Raman spectroscopy has great potential to improve early diagnosis of cervical precancer in vivo during clinical colposcopy.

  7. Infrared and NIR Raman spectroscopy in medical microbiology

    NASA Astrophysics Data System (ADS)

    Naumann, Dieter

    1998-04-01

    FTIR and FT-NIR Raman spectra of intact microbial cells are highly specific, fingerprint-like signatures which can be used to (i) discriminate between diverse microbial species and strains, (ii) detect in situ intracellular components or structures such as inclusion bodies, storage materials or endospores, (iii) detect and quantify metabolically released CO2 in response to various different substrate, and (iv) characterize growth-dependent phenomena and cell-drug interactions. The characteristic information is extracted from the spectral contours by applying resolution enhancement techniques, difference spectroscopy, and pattern recognition methods such as factor-, cluster-, linear discriminant analysis, and artificial neural networks. Particularly interesting applications arise by means of a light microscope coupled to the spectrometer. FTIR spectra of micro-colonies containing less than 103 cells can be obtained from colony replica by a stamping technique that transfers micro-colonies growing on culture plates to a special IR-sample holder. Using a computer controlled x, y- stage together with mapping and video techniques, the fundamental tasks of microbiological analysis, namely detection, enumeration, and differentiation of micro- organisms can be integrated in one single apparatus. FTIR and NIR-FT-Raman spectroscopy can also be used in tandem to characterize medically important microorganisms. Currently novel methodologies are tested to take advantage of the complementary information of IR and Raman spectra. Representative examples on medically important microorganisms will be given that highlight the new possibilities of vibrational spectroscopies.

  8. Identification of anisodamine tablets by Raman and near-infrared spectroscopy with chemometrics

    NASA Astrophysics Data System (ADS)

    Li, Lian; Zang, Hengchang; Li, Jun; Chen, Dejun; Li, Tao; Wang, Fengshan

    2014-06-01

    Vibrational spectroscopy including Raman and near-infrared (NIR) spectroscopy has become an attractive tool for pharmaceutical analysis. In this study, effective calibration models for the identification of anisodamine tablet and its counterfeit and the distinguishment of manufacturing plants, based on Raman and NIR spectroscopy, were built, respectively. Anisodamine counterfeit tablets were identified by Raman spectroscopy with correlation coefficient method, and the results showed that the predictive accuracy was 100%. The genuine anisodamine tablets from 5 different manufacturing plants were distinguished by NIR spectroscopy using partial least squares discriminant analysis (PLS-DA) models based on interval principal component analysis (iPCA) method. And the results showed the recognition rate and rejection rate were 100% respectively. In conclusion, Raman spectroscopy and NIR spectroscopy combined with chemometrics are feasible and potential tools for rapid pharmaceutical tablet discrimination.

  9. Combined autofluorescence and Raman spectroscopy method for skin tumor detection in visible and near infrared regions

    NASA Astrophysics Data System (ADS)

    Zakharov, V. P.; Bratchenko, I. A.; Artemyev, D. N.; Myakinin, O. O.; Khristoforova, Y. A.; Kozlov, S. V.; Moryatov, A. A.

    2015-07-01

    The combined application of Raman and autofluorescence spectroscopy in visible and near infrared regions for the analysis of malignant neoplasms of human skin was demonstrated. Ex vivo experiments were performed for 130 skin tissue samples: 28 malignant melanomas, 19 basal cell carcinomas, 15 benign tumors, 9 nevi and 59 normal tissues. Proposed method of Raman spectra analysis allows for malignant melanoma differentiating from other skin tissues with accuracy of 84% (sensitivity of 97%, specificity of 72%). Autofluorescence analysis in near infrared and visible regions helped us to increase the diagnostic accuracy by 5-10%. Registration of autofluorescence in near infrared region is realized in one optical unit with Raman spectroscopy. Thus, the proposed method of combined skin tissues study makes possible simultaneous large skin area study with autofluorescence spectra analysis and precise neoplasm type determination with Raman spectroscopy.

  10. Raman Spectroscopy.

    ERIC Educational Resources Information Center

    Gerrard, Donald L.

    1984-01-01

    Reviews literature on Raman spectroscopy from late 1981 to late 1983. Topic areas include: instrumentation and sampling; liquids and solutions; gases and matrix isolation; biological molecules; polymers; high-temperature and high-pressure studies; Raman microscopy; thin films and surfaces; resonance-enhanced and surface-enhanced spectroscopy; and…

  11. Raman Spectroscopy.

    ERIC Educational Resources Information Center

    Gerrard, Donald L.

    1984-01-01

    Reviews literature on Raman spectroscopy from late 1981 to late 1983. Topic areas include: instrumentation and sampling; liquids and solutions; gases and matrix isolation; biological molecules; polymers; high-temperature and high-pressure studies; Raman microscopy; thin films and surfaces; resonance-enhanced and surface-enhanced spectroscopy; and

  12. Near-infrared Raman spectroscopy to study the composition of human brain tissue and tumors

    NASA Astrophysics Data System (ADS)

    Krafft, Christoph; Miljanic, Snezana; Sobottka, Stephan B.; Schackert, Gabriele; Salzer, Reiner

    2003-10-01

    The composition of human brain tissue and brain tumors were studied by near infrared Raman spectroscopy with 785 nm excitation. The amounts of lipids, cholesterol, protein and water in fresh specimens were determined from Raman spectra by a combination of pure component spectra. Normal brain tissue was found to contain higher levels of lipids and cholesterol, brain tumors such as glioma and meningeoma displayed less lipids and cholesterol, but more proteins, in particular more hemoglobin-like molecules. These results demonstrate the applicability of Raman spectroscopy for real-time, in vivo, intraoperative diagnosis.

  13. Feasibility of measuring blood glucose concentration by near-infrared Raman spectroscopy.

    PubMed

    Berger, A J; Itzkan, I; Feld, M S

    1997-02-01

    We report the determinations of glucose concentrations in human whole blood samples made using near-infrared Raman spectroscopy. Raman spectra of blood samples with above-physiological levels of glucose were acquired for 5 min through the wall of a cuvette via fiber optics. Partial least squares analysis was used to predict glucose concentrations in the samples. A root mean squared prediction error of 3.6 mM glucose was achieved with a correlation coefficient of 0.99 between reference and predicted values. This result is the first step in evaluating the potential of near-infrared Raman spectroscopy to perform blood glucose measurement with clinical accuracy. The technique is capable of measuring the concentration of other Raman-active blood constituents; as an example, bicarbonate was also measured. The method could eventually be useful for direct measurement of tissue analytes. PMID:9097902

  14. Quantitative determination of the human breast milk macronutrients by near-infrared Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Motta, Edlene d. C. M.; Zângaro, Renato A.; Silveira, Landulfo, Jr.

    2012-03-01

    This work proposes the evaluation of the macronutrient constitution of human breast milk based on the spectral information provided by near-infrared Raman spectroscopy. Human breast milk (5 mL) from a subject was collected during the first two weeks of breastfeeding and stocked in -20°C freezer. Raman spectra were measured using a Raman spectrometer (830 nm excitation) coupled to a fiber based Raman probe. Spectra of human milk were dominated by bands of proteins, lipids and carbohydrates in the 600-1800 cm-1 spectral region. Raman spectroscopy revealed differences in the biochemical constitution of human milk depending on the time of breastfeeding startup. This technique could be employed to develop a classification routine for the milk in Human Milk Banking (HMB) depending on the nutritional facts.

  15. Application of Raman Spectroscopy and Infrared Spectroscopy in the Identification of Breast Cancer.

    PubMed

    Depciuch, Joanna; Kaznowska, Ewa; Zawlik, Izabela; Wojnarowska, Renata; Cholewa, Marian; Heraud, Philip; Cebulski, Józef

    2016-02-01

    Raman spectroscopy and infrared (IR) spectroscopy are both techniques that allow for the investigation of vibrating chemical particles. These techniques provide information not only about chemical particles through the identification of functional groups and spectral analysis of so-called "fingerprints", these methods allow for the qualitative and quantitative analyses of chemical substances in the sample. Both of these spectral techniques are frequently being used in biology and medicine in diagnosing illnesses and monitoring methods of therapy. The type of breast cancer found in woman is often a malignant tumor, causing 1.38 million new cases of breast cancer and 458 000 deaths in the world in 2013. The most important risk factors for breast cancer development are: sex, age, family history, specific benign breast conditions in the breast, ionizing radiation, and lifestyle. The main purpose of breast cancer screening tests is to establish early diagnostics and to apply proper treatment. Diagnoses of breast cancer are based on: (1) physical techniques (e.g., ultrasonography, mammography, elastography, magnetic resonance, positron emission tomography [PET]); (2) histopathological techniques; (3) biological techniques; and (4) optical techniques (e.g., photo acoustic imaging, fluorescence tomography). However, none of these techniques provides unique or especially revealing answers. The aim of our study is comparative spectroscopic measurements on patients with the following: normal non-cancerous breast tissue; breast cancer tissues before chemotherapy; breast cancer tissues after chemotherapy; and normal breast tissues received around the cancerous breast region. Spectra collected from breast cancer patients shows changes in amounts of carotenoids and fats. We also observed changes in carbohydrate and protein levels (e.g., lack of amino acids, changes in the concentration of amino acids, structural changes) in comparison with normal breast tissues. This fact verifies that Raman spectroscopy and IR spectroscopy are very useful diagnostic tools that will shed new light in understanding the etiology of breast cancer. PMID:26903561

  16. Infrared and Raman spectroscopy of the magneto-electric couping in BiFeO3

    NASA Astrophysics Data System (ADS)

    Lobo, R. P. S. M.; Schleck, R.; Moreira, R. L.; Rovillain, P.; Cazayous, M.; Lebeugle, D.; Colson, D.

    2009-03-01

    We measured the phonon spectra of BiFeO3 single crystals utilizing infrared spectroscopy and Raman scattering. The data was taken from 4 K to 300 K using a fine temperature step. Small accidents observed in the temperature dependence of phonon frequencies, in particular the lowest E mode, have corresponding features in the electromagnon response. High temperature data, up to 1200 K, on ceramics (infrared) or single crystals (Raman) also show phonon frequency renormalization at the N'eel temperature. Our results reinforce a picture where the ferroelastic character of BiFeO3 plays an important role.

  17. Raman spectroscopy

    SciTech Connect

    Gerrard, D.L.; Bowley, H.J.

    1986-04-01

    The period of this review is from late 1983 to late 1985. During this time over 5000 papers have appeared in the scientific literature dealing with many applications of Raman spectroscopy and extending its use to several new areas of study. As in the previous review in this series most of the applications relevant to solids are covered in one or other of the ten categories, which are the same as those used previously. However, aspects relating to solids which are not covered elsewhere include general reviews and the specific field of semiconductors. This is an area of great current interest in terms of Raman spectroscopy and the characterization of semiconductor materials and surfaces has been reported. Raman scattering also provides a new probe for the elucidation of structural properties of microcrystalline silicon and resonance Raman scattering in silicon at elevated temperatures has been studied. Many studies on carbon have also appeared in the literature including that of the various types of carbon, the use of Raman scattering to investigate disorder and crystallite formation in annealed carbon, in situ studies of intercalation kinetics, structural aspects of cokes and coals, and instrumentation for coal gasification. Raman spectroscopy has been applied to such diverse systems as organic crystals, the determination of modifications in layered crystals, the detection of explosives on silica gel or carbon, diagnostics of heterogeneous chemical processes, and a study of tungsten-halogen bulbs. Laser Raman spectroscopy has also been coupled with liquid chromatography and phase-resolved background suppression has been used to enhance Raman spectra. 397 references.

  18. From near-infrared and Raman to surface-enhanced Raman spectroscopy: progress, limitations and perspectives in bioanalysis.

    PubMed

    Dumont, Elodie; De Bleye, Charlotte; Sacré, Pierre-Yves; Netchacovitch, Lauranne; Hubert, Philippe; Ziemons, Eric

    2016-05-01

    Over recent decades, spreading environmental concern entailed the expansion of green chemistry analytical tools. Vibrational spectroscopy, belonging to this class of analytical tool, is particularly interesting taking into account its numerous advantages such as fast data acquisition and no sample preparation. In this context, near-infrared, Raman and mainly surface-enhanced Raman spectroscopy (SERS) have thus gained interest in many fields including bioanalysis. The two former techniques only ensure the analysis of concentrated compounds in simple matrices, whereas the emergence of SERS improved the performances of vibrational spectroscopy to very sensitive and selective analyses. Complex SERS substrates were also developed enabling biomarker measurements, paving the way for SERS immunoassays. Therefore, in this paper, the strengths and weaknesses of these techniques will be highlighted with a focus on recent progress. PMID:27079546

  19. A versatile femtosecond stimulated Raman spectroscopy setup with tunable pulses in the visible to near infrared

    SciTech Connect

    Zhu, Liangdong; Liu, Weimin; Fang, Chong

    2014-07-28

    We demonstrate a versatile and efficient setup to perform femtosecond stimulated Raman spectroscopy (FSRS). Technical innovations are implemented to achieve the wavelength tunability for both the picosecond narrowband Raman pump pulse and femtosecond broadband Raman probe pulse. Using a simplified one-grating scheme in a home-built second harmonic bandwidth compressor followed by a two-stage noncollinear optical parametric amplifier, we tune the Raman pump pulse from ca. 480 to 750 nm. To generate the suitable Raman probe pulse in tandem, we rely on our recently demonstrated broadband up-converted multicolor array technique that readily provides tunable broadband laser sidebands across the visible to near-infrared range. This unique setup has unparalleled flexibility for conducting FSRS. We measure the ground-state Raman spectra of a cyclohexane standard using tunable pump-probe pairs at various wavelengths across the visible region. The best spectral resolution is ∼12 cm{sup −1}. By tuning the pump wavelength closer to the electronic absorption band of a photoacid pyranine in water, we observe the pre-resonantly enhanced Raman signal. The stimulated Raman gain of the 1627 cm{sup −1} mode is increased by over 15 times.

  20. Near-infrared surface-enhanced Raman spectroscopy: New developments and applications

    SciTech Connect

    Angel, S.M.; Myrick, M.L.

    1989-01-01

    The surface-enhanced Raman phenomenon was discovered in 1974 and analytical applications of it are only now being developed. Near-infrared surface-enhanced Raman spectroscopy was first reported in 1988, and the characteristics of the technique are still being determined. The purpose of this paper is to introduce the reader to the technique and to describe some of its characteristics. In addition, some of the applications being explored by the authors, including remote monitoring of groundwater contaminants and qualitative assays for drugs, are presented. 61 refs., 12 figs.

  1. Simulating two-dimensional infrared-Raman and Raman spectroscopies for intermolecular and intramolecular modes of liquid water

    NASA Astrophysics Data System (ADS)

    Ito, Hironobu; Tanimura, Yoshitaka

    2016-02-01

    Full classical molecular dynamics (MD) simulations of two-dimensional (2D) infrared-Raman and 2D Raman spectroscopies of liquid water were carried out to elucidate a mode-mode coupling mechanism using a polarizable water model for intermolecular and intramolecular vibrational spectroscopy (POLI2VS). This model is capable of describing both infrared and Raman spectra. Second-order response functions, which consist of one molecular polarizability and two molecular dipole moments for 2D IR-Raman and three molecular polarizabilities for 2D Raman spectroscopies, were calculated using an equilibrium-non-equilibrium hybrid MD approach. The obtained signals were analyzed using a multi-mode Brownian oscillator (BO) model with nonlinear system-bath interactions representing the intramolecular OH stretching, intramolecular HOH bending, hydrogen bonded (HB)-intermolecular librational motion and HB-intermolecular vibrational (translational) motion of liquid water. This model was applied through use of hierarchal Fokker-Planck equations. The qualitative features of the peak profiles in the 2D spectra obtained from the MD simulations are accurately reproduced with the BO model. This indicates that this model captures the essential features of the intermolecular and intramolecular motion. We elucidate the mechanisms governing the 2D signal profiles involving anharmonic mode-mode coupling, the nonlinearities of the polarizability and dipole moment, and the vibrational dephasing processes of liquid water even in the case that the 2D spectral peaks obtained from the MD simulation overlap or are unclear. The mode coupling peaks caused by electrical anharmonic coupling (EAHC) and mechanical anharmonic coupling (MAHC) are observed in all of the 2D spectra. We find that the strength of the MAHC between the OH-stretching and HB-intermolecular vibrational modes is comparable to that between the OH-stretching and HOH bending modes. Moreover, we find that this OH-stretching and HB-intermolecular vibrational coupling should be observed as off-diagonal cross peaks in the 2D spectra.

  2. Simulating two-dimensional infrared-Raman and Raman spectroscopies for intermolecular and intramolecular modes of liquid water.

    PubMed

    Ito, Hironobu; Tanimura, Yoshitaka

    2016-02-21

    Full classical molecular dynamics (MD) simulations of two-dimensional (2D) infrared-Raman and 2D Raman spectroscopies of liquid water were carried out to elucidate a mode-mode coupling mechanism using a polarizable water model for intermolecular and intramolecular vibrational spectroscopy (POLI2VS). This model is capable of describing both infrared and Raman spectra. Second-order response functions, which consist of one molecular polarizability and two molecular dipole moments for 2D IR-Raman and three molecular polarizabilities for 2D Raman spectroscopies, were calculated using an equilibrium-non-equilibrium hybrid MD approach. The obtained signals were analyzed using a multi-mode Brownian oscillator (BO) model with nonlinear system-bath interactions representing the intramolecular OH stretching, intramolecular HOH bending, hydrogen bonded (HB)-intermolecular librational motion and HB-intermolecular vibrational (translational) motion of liquid water. This model was applied through use of hierarchal Fokker-Planck equations. The qualitative features of the peak profiles in the 2D spectra obtained from the MD simulations are accurately reproduced with the BO model. This indicates that this model captures the essential features of the intermolecular and intramolecular motion. We elucidate the mechanisms governing the 2D signal profiles involving anharmonic mode-mode coupling, the nonlinearities of the polarizability and dipole moment, and the vibrational dephasing processes of liquid water even in the case that the 2D spectral peaks obtained from the MD simulation overlap or are unclear. The mode coupling peaks caused by electrical anharmonic coupling (EAHC) and mechanical anharmonic coupling (MAHC) are observed in all of the 2D spectra. We find that the strength of the MAHC between the OH-stretching and HB-intermolecular vibrational modes is comparable to that between the OH-stretching and HOH bending modes. Moreover, we find that this OH-stretching and HB-intermolecular vibrational coupling should be observed as off-diagonal cross peaks in the 2D spectra. PMID:26896979

  3. Histochemical analysis of human coronary artery using near-infrared Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Brennan, James F., III; Roemer, Tjeerd J.; Wang, Yang; Fitzmaurice, Maryann; Lees, Robert S.; Kramer, John R., Jr.; Feld, Michael S.

    1995-01-01

    We are developing a method to quantitatively analyze the biochemical composition of human coronary artery in situ using near-infrared Raman spectroscopy. Samples of normal artery (intima/media and adventitia) and noncalcified and calcified plaque from coronary arteries, obtained from explanted recipient hearts during heart transplantation, were illuminated with 830 nm excitation light from a CW Ti:sapphire laser. Raman spectra were collected in seconds using a spectrograph and a cooled, deep-depletion CCD detector, and calibration and background corrections were made. Artery samples in different stages of atherosclerosis exhibited distinct spectral features, providing clear histochemical indicators for characterizing the type and extent of the lesion. Spectra were analyzed by means of a Raman biochemical assay model to determine the relative weight fractions of cholesterols, triacylglycerol, proteins and calcium minerals. Such information, when obtained clinically, promises to be useful in diagnosing and studying human atherosclerosis, its progression and response to drug therapy.

  4. Fourier transform infrared and Raman spectroscopy studies on magnetite/Ag/antibiotic nanocomposites

    NASA Astrophysics Data System (ADS)

    Ivashchenko, Olena; Jurga-Stopa, Justyna; Coy, Emerson; Peplinska, Barbara; Pietralik, Zuzanna; Jurga, Stefan

    2016-02-01

    This article presents a study on the detection of antibiotics in magnetite/Ag/antibiotic nanocomposites using Fourier transform infrared (FTIR) and Raman spectroscopy. Antibiotics with different spectra of antimicrobial activities, including rifampicin, doxycycline, cefotaxime, and ceftriaxone, were studied. Mechanical mixtures of antibiotics and magnetite/Ag nanocomposites, as well as antibiotics and magnetite nanopowder, were investigated in order to identify the origin of FTIR bands. FTIR spectroscopy was found to be an appropriate technique for this task. The spectra of the magnetite/Ag/antibiotic nanocomposites exhibited very weak (for doxycycline, cefotaxime, and ceftriaxone) or even no (for rifampicin) antibiotic bands. This FTIR "invisibility" of antibiotics is ascribed to their adsorbed state. FTIR and Raman measurements show altered Csbnd O, Cdbnd O, and Csbnd S bonds, indicating adsorption of the antibiotic molecules on the magnetite/Ag nanocomposite structure. In addition, a potential mechanism through which antibiotic molecules interact with magnetite/Ag nanoparticle surfaces is proposed.

  5. Diagnostic potential of near-infrared Raman spectroscopy in the stomach: differentiating dysplasia from normal tissue

    PubMed Central

    Teh, S K; Zheng, W; Ho, K Y; Teh, M; Yeoh, K G; Huang, Z

    2008-01-01

    Raman spectroscopy is a molecular vibrational spectroscopic technique that is capable of optically probing the biomolecular changes associated with diseased transformation. The purpose of this study was to explore near-infrared (NIR) Raman spectroscopy for identifying dysplasia from normal gastric mucosa tissue. A rapid-acquisition dispersive-type NIR Raman system was utilised for tissue Raman spectroscopic measurements at 785 nm laser excitation. A total of 76 gastric tissue samples obtained from 44 patients who underwent endoscopy investigation or gastrectomy operation were used in this study. The histopathological examinations showed that 55 tissue specimens were normal and 21 were dysplasia. Both the empirical approach and multivariate statistical techniques, including principal components analysis (PCA), and linear discriminant analysis (LDA), together with the leave-one-sample-out cross-validation method, were employed to develop effective diagnostic algorithms for classification of Raman spectra between normal and dysplastic gastric tissues. High-quality Raman spectra in the range of 800–1800 cm−1 can be acquired from gastric tissue within 5 s. There are specific spectral differences in Raman spectra between normal and dysplasia tissue, particularly in the spectral ranges of 1200–1500 cm−1 and 1600–1800 cm−1, which contained signals related to amide III and amide I of proteins, CH3CH2 twisting of proteins/nucleic acids, and the C=C stretching mode of phospholipids, respectively. The empirical diagnostic algorithm based on the ratio of the Raman peak intensity at 875 cm−1 to the peak intensity at 1450 cm−1 gave the diagnostic sensitivity of 85.7% and specificity of 80.0%, whereas the diagnostic algorithms based on PCA-LDA yielded the diagnostic sensitivity of 95.2% and specificity 90.9% for separating dysplasia from normal gastric tissue. Receiver operating characteristic (ROC) curves further confirmed that the most effective diagnostic algorithm can be derived from the PCA-LDA technique. Therefore, NIR Raman spectroscopy in conjunction with multivariate statistical technique has potential for rapid diagnosis of dysplasia in the stomach based on the optical evaluation of spectral features of biomolecules. PMID:18195711

  6. Near-infrared (NIR) Raman spectroscopy of Precambrian carbonate stromatolites with post-depositional organic inclusions.

    PubMed

    Tanaka, Zuki; Perry, Meredith; Cooper, George; Tang, Suning; McKay, Christopher P; Chen, Bin

    2012-08-01

    Raman spectroscopy has promising potential for future Mars missions as a non-contact detection technique for characterizing organic material and mineralogy. Such a capability will be useful for selecting samples for detailed analysis on a rover and for selecting samples for return to Earth. Stromatolites are important evidence for the earliest life on Earth and are promising targets for Mars investigations. Although constructed by microorganisms, stromatolites are organo-sedimentary structures that can be large enough to be discovered and investigated by a Mars rover. In this paper, we report the Raman spectroscopic investigations of the carbonate mineralogy and organic layering in a Precambrian (~1.5 Gyr old) stromatolite from the Crystal Spring Formation of Southern California. Ultraviolet (UV: 266 nm), visible (514 nm, 633 nm), and near-infrared (NIR: 785 nm, 1064 nm) Raman spectra are presented. We conclude that 1064 nm excitation is the optimal excitation wavelength for avoiding intrinsic fluorescence and detecting organic carbon within the carbonate matrix. Our results confirm that NIR Raman spectroscopy has important applications for future Mars missions. PMID:22800768

  7. Investigation of the composition of anabolic tablets using near infrared spectroscopy and Raman chemical imaging.

    PubMed

    Rebiere, Hervé; Ghyselinck, Céline; Lempereur, Laurent; Brenier, Charlotte

    2016-03-01

    The use of performance enhancing drugs is a widespread phenomenon in professional and leisure sports. A spectroscopic study was carried out on anabolic tablets labelled as 5 mg methandienone tablets provided by police departments. The analytical approach was based on a two-step methodology: a fast analysis of tablets using near infrared (NIR) spectroscopy to assess sample homogeneity based on their global composition, followed by Raman chemical imaging of one sample per NIR profile to obtain information on sample formulation. NIR spectroscopy assisted by a principal components analysis (PCA) enabled fast discrimination of different profiles based on the excipient formulation. Raman hyperspectral imaging and multivariate curve resolution - alternating least square (MCR-ALS) provided chemical images of the distribution of the active substance and excipients within tablets and facilitated identification of the active compounds. The combination of NIR spectroscopy and Raman chemical imaging highlighted dose-to-dose variations and succeeded in the discrimination of four different formulations out of eight similar samples of anabolic tablets. Some samples contained either methandienone or methyltestosterone whereas one sample did not contain an active substance. Other ingredients were sucrose, lactose, starch or talc. Both techniques were fast and non-destructive and therefore can be carried out as exploratory methods prior to destructive screening methods. Copyright © 2015 John Wiley & Sons, Ltd. PMID:26198290

  8. Quantitative polymorph contaminant analysis in tablets using Raman and near infra-red spectroscopies.

    PubMed

    Hennigan, Michelle C; Ryder, Alan G

    2013-01-01

    The detection and quantification of alternate polymorphs of active pharmaceutical ingredients (APIs), particularly at low concentrations is a key issue for the manufacture and analysis of solid-state formulations. Each polymorph can possess unique physical and chemical properties which in turn can directly affect factors such as solubility and bioavailability. Near infra-red (NIR) and Raman spectroscopies can be used for the rapid characterisation and quantification of polymorphs in solid samples. In this study we have generated a model tablet system with two excipients and a 10% API concentration, where the API is a mixture of the FII and FIII polymorphs of piracetam. Using transmission Raman spectroscopy (TRS) and NIR spectroscopy it was possible to detect FII polymorph contamination in these model tablets with limits of detection (LODs) of 0.6 and 0.7%, respectively, with respect to the total tablet weight (or ∼6-7% of the API content). The TRS method is the superior method because of the speed of analysis (∼6s per sample), better sampling statistics, and because the sharper, more resolved bands in the Raman spectra allowed for easier interpretation of the spectral data. In addition the TRS used here provides facile access to the low frequency wavenumber region for analysis of solid-state lattice modes. PMID:23146243

  9. Examination of multilayer paint coats by the use of infrared, Raman and XRF spectroscopy for forensic purposes

    NASA Astrophysics Data System (ADS)

    Zięba-Palus, Janina; Borusiewicz, Rafał

    2006-07-01

    Infrared microspectrometry and Raman spectroscopy have been applied for examination of multilayer fragments of paints, for criminalisctic purposes. The study showed that under the conditions used, Raman spectra in the visible range (633 nm) provided data on the pigments but gave little or no information about polymers. Infrared was found to be good for characterising the polymer but failed to provide useful data on some pigments. The results suggest that in many cases the identification of at least the main pigments should be feasible by Raman. The presence of identified pigments was confirmed by means of μ-XRF technique.

  10. Early detection of melanoma with the combined use of acoustic microscopy, infrared reflectance and Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Karagiannis, Georgios T.; Grivas, Ioannis; Tsingotjidou, Anastasia; Apostolidis, Georgios K.; Grigoriadou, Ifigeneia; Dori, I.; Poulatsidou, Kyriaki-Nefeli; Doumas, Argyrios; Wesarg, Stefan; Georgoulias, Panagiotis

    2015-03-01

    Malignant melanoma is a form of skin cancer, with increasing incidence worldwide. Early diagnosis is crucial for the prognosis and treatment of the disease. The objective of this study is to develop a novel animal model of melanoma and apply a combination of the non-invasive imaging techniques acoustic microscopy, infrared (IR) and Raman spectroscopies, for the detection of developing tumors. Acoustic microscopy provides information about the 3D structure of the tumor, whereas, both spectroscopic modalities give qualitative insight of biochemical changes during melanoma development. In order to efficiently set up the final devices, propagation of ultrasonic and electromagnetic waves in normal skin and melanoma simulated structures was performed. Synthetic and grape-extracted melanin (simulated tumors), endermally injected, were scanned and compared to normal skin. For both cases acoustic microscopy with central operating frequencies of 110MHz and 175MHz were used, resulting to the tomographic imaging of the simulated tumor, while with the spectroscopic modalities IR and Raman differences among spectra of normal and melanin- injected sites were identified in skin depth. Subsequently, growth of actual tumors in an animal melanoma model, with the use of human malignant melanoma cells was achieved. Acoustic microscopy and IR and Raman spectroscopies were also applied. The development of tumors at different time points was displayed using acoustic microscopy. Moreover, the changes of the IR and Raman spectra were studied between the melanoma tumors and adjacent healthy skin. The most significant changes between healthy skin and the melanoma area were observed in the range of 900-1800cm-1 and 350-2000cm-1, respectively.

  11. Infrared and Raman spectroscopy on synthetic glasses as analogues of planetary surfaces.

    NASA Astrophysics Data System (ADS)

    Weber, Iris; Morlok, Andreas; Klemme, Stephan; Dittmer, Isabelle; Stojic, Aleksandra N.; Hiesinger, Harald; Sohn, Martin; Helbert, Jörn

    2015-04-01

    One of the fundamental aims of space mission is to understand the physical, chemical, and geologic processes and conditions of planetary formation and evolution. For this purpose, it is important to investigate analog material to correctly interpret the returned spacecraft data, including the spectral information from remote planetary surfaces. For example, mid-infrared spectroscopy provides detailed information on the mineralogical compositions of planetary surfaces via remote sensing. Data is affected by numerous factors such as grain size, illumination geometry, space weathering, and temperature. These features need to be systematically investigated on analog material in terrestrial laboratories in order to understand the mineralogy/composition of a planetary surface. In addition, Raman spectroscopy allows non-destructive analyses of planetary surfaces in the case of a landing mission. Our work at the IRIS (Infrared spectroscopy for Interplanetary Studies) laboratory at the Institut für Planetologie produces spectra for a database of the ESA/JAXA BepiColombo mission to Mercury. Onboard is a mid-infrared spectrometer (MERTIS-Mercury Radiometer and Thermal Infrared Spectrometer). This unique instrument allows us to map spectral features in the 7-14 µm range, with a spatial resolution of ~500 m [1-5]. Comparably, using our Raman spectrometer, we are continuously contributing to the Raman database for upcoming mission, e.g., the Raman Laser Spectrometer (RLS) onboard of ExoMars [6]. Material on the surface of Mercury and the other terrestrial bodies was exposed to heavy impact cratering [4]. Depending on the P/T conditions during the impact, minerals on planetary surfaces can react with the formation of glassy material. Thus, understanding the effects of impact shock and heat on the mineral structure and the resulting corresponding change in the spectral properties is of high interest for the MERTIS project. Here, we present spectral information on the first glass produced, based on the composition of the Ca- and Mg-rich and Al-poor G1 region identified on Mercury with the X-ray spectrometer on MESSENGER [7]. For in situ mid-IR specular reflectance analyses, a Bruker Hyperion 2000 System with a (1000×1000) µm2 sized aperture was used. A Bruker Vertex 70 IR system with a MCT detector was applied for analyses of areas >>1 mm under near vacuum conditions. Raman spectra will be collected with an OceanOptics IDR-Micro-532 spectrometer. Our results show that the micro-FTIR reflectance data of two glassy regions provide a smooth feature that is typical for amorphous materials. Only very weak sharper crystalline bands occur on top of the feature at 10.1-10.2 µm and 10.5-10.6 µm. These bands are probably resulting from crystalline forsterite within a glassy matrix, because the crystalline bands at 10.1 and 10.5 µm are characteristic for nearly pure forsterite [8]. The Christiansen feature is at 8.2 µm. The spectrum of a larger region is basically a 'bulk' spectrum. Achieved under near-vacuum conditions this spectrum displays essentially similar characteristics. References: [1] Maturilli A. (2006) Planet. Space Sci. 54, 1057-1064. [2] Helbert J. and Maturilli A. (2009) Earth Planet. Sci. Lett. 285, 347-354. [3] Benkhoff, J. et al. (2010) Planet. Space Sci. 58, 2-20. [4] Hiesinger H. et al. (2010) Planet. Space Sci. 58, 144-165. [5] Maturilli J. (2008) Planet. Space Sci. 56, 420-425. [6] Vago et al. (2012) Mars Concepts, Houston. [3] Hamilton V.E. (2010) Chem. Erde, 70, 7-33. [7] Charlier B. et al. (2013) Earth Planet. Sci. Lett. 363, 50-60.

  12. Near-infrared confocal micro-Raman spectroscopy combined with PCA-LDA multivariate analysis for detection of esophageal cancer

    NASA Astrophysics Data System (ADS)

    Chen, Long; Wang, Yue; Liu, Nenrong; Lin, Duo; Weng, Cuncheng; Zhang, Jixue; Zhu, Lihuan; Chen, Weisheng; Chen, Rong; Feng, Shangyuan

    2013-06-01

    The diagnostic capability of using tissue intrinsic micro-Raman signals to obtain biochemical information from human esophageal tissue is presented in this paper. Near-infrared micro-Raman spectroscopy combined with multivariate analysis was applied for discrimination of esophageal cancer tissue from normal tissue samples. Micro-Raman spectroscopy measurements were performed on 54 esophageal cancer tissues and 55 normal tissues in the 400-1750 cm-1 range. The mean Raman spectra showed significant differences between the two groups. Tentative assignments of the Raman bands in the measured tissue spectra suggested some changes in protein structure, a decrease in the relative amount of lactose, and increases in the percentages of tryptophan, collagen and phenylalanine content in esophageal cancer tissue as compared to those of a normal subject. The diagnostic algorithms based on principal component analysis (PCA) and linear discriminate analysis (LDA) achieved a diagnostic sensitivity of 87.0% and specificity of 70.9% for separating cancer from normal esophageal tissue samples. The result demonstrated that near-infrared micro-Raman spectroscopy combined with PCA-LDA analysis could be an effective and sensitive tool for identification of esophageal cancer.

  13. Spectral pre and post processing for infrared and Raman spectroscopy of biological tissues and cells.

    PubMed

    Byrne, Hugh J; Knief, Peter; Keating, Mark E; Bonnier, Franck

    2016-04-01

    Vibrational spectroscopy, both infrared absorption and Raman spectroscopy, have attracted increasing attention for biomedical applications, from in vivo and ex vivo disease diagnostics and screening, to in vitro screening of therapeutics. There remain, however, many challenges related to the accuracy of analysis of physically and chemically inhomogeneous samples, across heterogeneous sample sets. Data preprocessing is required to deal with variations in instrumental responses and intrinsic spectral backgrounds and distortions in order to extract reliable spectral data. Data postprocessing is required to extract the most reliable information from the sample sets, based on often very subtle changes in spectra associated with the targeted pathology or biochemical process. This review presents the current understanding of the factors influencing the quality of spectra recorded and the pre-processing steps commonly employed to improve on spectral quality. It further explores some of the most common techniques which have emerged for classification and analysis of the spectral data for biomedical applications. The importance of sample presentation and measurement conditions to yield the highest quality spectra in the first place is emphasised, as is the potential of model simulated datasets to validate both pre- and post-processing protocols. PMID:26463830

  14. Examination of nanoparticle inactivation of Campylobacter jejuni biofilms using infrared and Raman spectroscopies

    PubMed Central

    Lu, Xiaonan; Weakley, Andrew T.; Aston, D. Eric; Rasco, Barbara A.; Wang, Shuo; Konkel, Michael E.

    2012-01-01

    Aims To investigate inactivation effect and mechanism of zinc oxide nanoparticles (ZnO NPs) activity against Campylobacter jejuni biofilms. Methods and Results ZnO NPs with concentrations of 0, 0.6, 1.2 and 6 mmol l−1 were employed in antimicrobial tests against C. jejuni planktonic cells and biofilms. C. jejuni sessile cells in biofilms were more resistant to a low concentration of ZnO NPs when compared to planktonic cells. The ZnO NPs penetrated the extracellular polymeric substance (EPS) without damage to the EPS and directly interacted with the sessile bacterial cells, as determined using infrared spectroscopy and scanning electron microscopy. Raman spectroscopy shows alterations in quinone structures and damage to nucleic acids following C. jejuni treatment with ZnO NPs. The mechanism of DNA damage is most likely due to the generation of reactive oxygen species (ROS). Spectroscopic based partial least squares regression (PLSR) models could predict the number of surviving sessile cell numbers within a bacterial biofilm (≥log 4 CFU, RMSEE <0.36) from Fourier transform infrared (FT-IR) spectral measurements. Conclusions ZnO NPs were found to have antimicrobial activity against C. jejuni biofilms. ZnO NPs penetrated the biofilm EPS within 1 hr without damaging it and interacted directly with sessile cells in biofilms. Alterations in the DNA/RNA bases, which are due to the generation of ROS, appear to result in C. jejuni cell death. Significance and Impact of the Study ZnO NPs may offer a realistic strategy to eliminate C. jejuni biofilms in the environment. PMID:22734855

  15. Applications of Fourier transform Raman and infrared spectroscopy in forensic sciences

    NASA Astrophysics Data System (ADS)

    Kuptsov, Albert N.

    2000-02-01

    First in the world literature comprehensive digital complementary vibrational spectra collection of polymer materials and search system was developed. Non-destructive combined analysis using complementary FT-Raman and FTIR spectra followed by cross-parallel searching on digital spectral libraries, was applied in different fields of forensic sciences. Some unique possibilities of Raman spectroscopy has been shown in the fields of examination of questioned documents, paper, paints, polymer materials, gemstones and other physical evidences.

  16. Detection of potential osteoarthritis biomarkers using surface enhanced Raman spectroscopy in the near-infrared

    NASA Astrophysics Data System (ADS)

    Mandair, Gurjit S.; Dehring, Karen A.; Roessler, Blake J.; Morris, Michael D.

    2006-02-01

    A novel application of surface-enhanced Raman spectroscopy (SERS) for in-vitro osteoarthritis (OA) biomarker detection is described. Hyaluronic acid (HA) is a potential OA biomarker and synovial fluid levels of HA have been correlated with progression of joint space narrowing. However, current immunoassay and chromatographic methods that identify HA in synovial fluid are cumbersome and often require sophisticated instrumentation. Raman spectroscopy may be an alternative to these analytical methods, providing rapid identification of HA using characteristic Raman bands. Yet, previous reports of un-enhanced Raman spectroscopy for hyaluronic acid are in aqueous solutions exceeding 1000X in-vivo concentrations because HA is a weakly scattering polysaccharide. Surface-enhanced Raman spectroscopy can improve detection limits by 100-1000 times and we present, to our best knowledge, the first surface-enhanced Raman spectra of hyaluronic acid. Moreover, the recent commercial availability of stable SERS gold substrates has enabled rapid SERS detection of this biomarker at concentrations diluted by more than an order of magnitude, compared to previous literature reports. Preliminary results of easily and rapidly observing hyaluronic acid at low concentrations in aqueous solutions supported further studies in synthetic models of biofluids, such as artificial synovial fluid, that contain HA at low concentrations. These complex fluids contain proteins that compete for the SERS-active sites on the substrate, and the resulting spectra are dominated by protein Raman bands. We apply a simple and validated protein precipitation protocol to artificial synovial fluid prior to deposition onto the SERS substrate. We find that HA is easily detected in these fluids after protein removal treatment.

  17. Near-infrared Raman spectroscopy to detect anti-Toxoplasma gondii antibodies in blood sera of domestic cats

    NASA Astrophysics Data System (ADS)

    Duarte, Janaina; Pacheco, Marcos T. T.; Silveira, Landulfo, Jr.; Machado, Rosangela Z.; Martins, Rodrigo A. L.; Zangaro, Renato A.; Villaverde, Antonio G. J. B.

    2001-05-01

    Near-infrared (NIR) Raman spectroscopy has been studied for the last years for many biomedical applications. It is a powerful tool for biological materials analysis. Toxoplasmosis is an important zoonosis in public health, cats being the principal responsible for the transmission of the disease in Brazil. The objective of this work is to investigate a new method of diagnosis of this disease. NIR Raman spectroscopy was used to detect anti Toxoplasma gondii antibodies in blood sera from domestic cats, without sample preparation. In all, six blood serum samples were used for this study. A previous serological test was done by the Indirect Immunoenzymatic Assay (ELISA) to permit a comparative study between both techniques and it showed that three serum samples were positive and the other three were negative to toxoplasmosis. Raman spectra were taken for all the samples and analyzed by using the principal components analysis (PCA). A diagnosis parameter was defined from the analysis of the second and third principal components of the Raman spectra. It was found that this parameter can detect the infection level of the animal. The results have indicated that NIR Raman spectroscopy, associated to the PCA can be a promising technique for serological analysis, such as toxoplasmosis, allowing a fast and sensitive method of diagnosis.

  18. Infrared and Raman Spectroscopy: A Discovery-Based Activity for the General Chemistry Curriculum

    ERIC Educational Resources Information Center

    Borgsmiller, Karen L.; O'Connell, Dylan J.; Klauenberg, Kathryn M.; Wilson, Peter M.; Stromberg, Christopher J.

    2012-01-01

    A discovery-based method is described for incorporating the concepts of IR and Raman spectroscopy into the general chemistry curriculum. Students use three sets of springs to model the properties of single, double, and triple covalent bonds. Then, Gaussian 03W molecular modeling software is used to illustrate the relationship between bond

  19. Infrared and Raman Spectroscopy: A Discovery-Based Activity for the General Chemistry Curriculum

    ERIC Educational Resources Information Center

    Borgsmiller, Karen L.; O'Connell, Dylan J.; Klauenberg, Kathryn M.; Wilson, Peter M.; Stromberg, Christopher J.

    2012-01-01

    A discovery-based method is described for incorporating the concepts of IR and Raman spectroscopy into the general chemistry curriculum. Students use three sets of springs to model the properties of single, double, and triple covalent bonds. Then, Gaussian 03W molecular modeling software is used to illustrate the relationship between bond…

  20. Developments in enzyme immobilization and near-infrared Raman spectroscopy with downstream renewable energy applications

    SciTech Connect

    Lupoi, Jason

    2012-08-27

    This dissertation focuses on techniques for (1) increasing ethanol yields from saccharification and fermentation of cellulose using immobilized cellulase, and (2) the characterization and classification of lignocellulosic feedstocks, and quantification of useful parameters such as the syringyl/guaiacyl (S/G) lignin monomer content using 1064 nm dispersive multichannel Raman spectroscopy and chemometrics.

  1. Characterisation of paint samples by infrared and Raman spectroscopy for criminalistic purposes

    NASA Astrophysics Data System (ADS)

    Zięba-Palus, Janina; Michalska, Aleksandra; Wesełucha-Birczyńska, Aleksandra

    2011-05-01

    Infrared microspectrometry and Raman microscopy were applied in characterisation of paint coatings, i.e. in identification of pigments and in differentiation between paint samples of similar colour and shade. The use of different excitation lasers enabled us to reduce the fluorescence of the sample and identify the main pigments present in the sample. It was shown that Raman mapping has great potential for the forensic study of paint samples. It is useful because paints are usually chemically complex and heterogeneous mixtures and spectroscopic images allow an assessment of the chemical heterogeneity of a specimen in terms of the spatial distribution of the molecular constituents.

  2. Morphological study of aluminum tris(8-hydroxyquinoline) thin films using infrared and Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Curry, R. J.; Gillin, W. P.; Clarkson, J.; Batchelder, D. N.

    2002-08-01

    We present comprehensive Raman spectra for thin films of Alq3, annealed at various temperatures up to 300 degC, over the range of 70-1800 cm-1. These spectra give strong evidence for structural rearrangement of thin films of Alq3 upon annealing at temperatures above 200 degC. Needle like crystals are observed to grow in the films and confirmed to be comprised of the alpha-Alq3 polymorph using the low energy Raman spectra. Furthermore, no evidence of the fac isomer or thermal interconversion between the mer and fac isomers of Alq3 was observed in either the infrared or Raman spectra of the thin films or powder. These results may have implications for the long-term efficiencies of organic light emitting diodes incorporating thin films of Alq3.

  3. Blood analysis by Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Enejder, Annika M. K.; Koo, Tae-Woong; Oh, Jeankun; Hunter, Martin; Sasic, Slobodan; Feld, Michael S.; Horowitz, Gary L.

    2002-11-01

    Concentrations of multiple analytes were simultaneously measured in whole blood with clinical accuracy, without sample processing, using near-infrared Raman spectroscopy. Spectra were acquired with an instrument employing nonimaging optics, designed using Monte Carlo simulations of the influence of light-scattering-absorbing blood cells on the excitation and emission of Raman light in turbid medium. Raman spectra were collected from whole blood drawn from 31 individuals. Quantitative predictions of glucose, urea, total protein, albumin, triglycerides, hematocrit, and hemoglobin were made by means of partial least-squares (PLS) analysis with clinically relevant precision (r2 values >0.93). The similarity of the features of the PLS calibration spectra to those of the respective analyte spectra illustrates that the predictions are based on molecular information carried by the Raman light. This demonstrates the feasibility of using Raman spectroscopy for quantitative measurements of biomolecular contents in highly light-scattering and absorbing media.

  4. Delafossite structure of heterogenite polytypes (HCoO2) by Raman and infrared micro-spectroscopy.

    PubMed

    Burlet, C; Goethals, H; Vanbrabant, Y

    2016-04-15

    Heterogenite is commonly referred in mineralogy literature as a cobalt oxy-hydroxide CoO(OH). However, detailed analysis of Raman and infrared spectra acquired on particularly well-crystallized natural samples of heterogenite suggests that the mineral can be characterized by a delafossite-type structure, with a general chemical formula ABO2. Indeed, the Raman spectrum of heterogenite, along the one with grimaldiite (HCrO2), lacks visible free OH-group vibrational modes, while the infrared spectrum shows strong hydrogen bond absorption bands. HCoO2 is thus a better formulation of heterogenite that describes more clearly its vibrational behavior and avoids the confusion in literature. Electronic backscattered diffraction (EBSD) is then used to distinguish and map the 2H and 3R heterogenite natural polytypes for the first time. The comparison of EBSD and Raman mappings clearly indicates that the 2H polytype is characterized by an additional peak at 1220cm(-1). The presence/absence is therefore an efficient tool to distinguish both polytypes. PMID:26828537

  5. Delafossite structure of heterogenite polytypes (HCoO2) by Raman and infrared micro-spectroscopy

    NASA Astrophysics Data System (ADS)

    Burlet, C.; Goethals, H.; Vanbrabant, Y.

    2016-04-01

    Heterogenite is commonly referred in mineralogy literature as a cobalt oxy-hydroxide CoO(OH). However, detailed analysis of Raman and infrared spectra acquired on particularly well-crystallized natural samples of heterogenite suggests that the mineral can be characterized by a delafossite-type structure, with a general chemical formula ABO2. Indeed, the Raman spectrum of heterogenite, along the one with grimaldiite (HCrO2), lacks visible free OH-group vibrational modes, while the infrared spectrum shows strong hydrogen bond absorption bands. HCoO2 is thus a better formulation of heterogenite that describes more clearly its vibrational behavior and avoids the confusion in literature. Electronic backscattered diffraction (EBSD) is then used to distinguish and map the 2H and 3R heterogenite natural polytypes for the first time. The comparison of EBSD and Raman mappings clearly indicates that the 2H polytype is characterized by an additional peak at 1220 cm- 1. The presence/absence is therefore an efficient tool to distinguish both polytypes.

  6. Could near-infrared Raman spectroscopy be correlated with the METAVIR scores in liver lesions induced by hepatitis C virus?

    NASA Astrophysics Data System (ADS)

    Gaggini, Marcio Cesar Reino; Navarro, Ricardo Scarparo; Stefanini, Aline Reis; Sano, Rubens Sato; Silveira, Landulfo

    2013-03-01

    The liver is responsible for several basic functions in human body how the syntheses of the most main proteins and degradation process of toxins, drugs and alcohols. In present days, the viral hepatitis C is one of the highest causes of chronic hepatic illness worldwide, affecting around 3% of the world population. The liver biopsy is considered the gold standard for diagnosing hepatic fibrosis; however, the biopsies may be questioned because of potential sampling error, morbidity, possible mortality and relatively high costs. Spectroscopy techniques such as Raman spectroscopy have been used for diagnosis of human tissues, with favorable results. Raman spectroscopy has been employed to distinguish normal from hepatic lesions through spectral features mainly of proteins, nucleic acids and lipids. In this study, eleven patients with diagnoses of chronic hepatitis C underwent hepatic biopsies having two hepatic fragments collected: one was scored through METAVIR system and the other one was submitted to near-infrared Raman spectroscopy using a dispersive spectrometer (830 nm wavelength, 300 mW laser power and 20 s exposure time). Five spectra were collected in each fragment and submitted to Principal Components Analysis (PCA). Results showed a good correlation between the Raman spectroscopy features and the stage of hepatic fibrosis and inflammation. PCA showed that samples with higher degree of fibrosis presented higher amount of protein features (collagen), whereas samples of higher degree of inflammation presented higher features of hemoglobin, in accordance to the expected evolution of the chronic hepatitis. It has been found an important biomarker for the beginning of hepatic lesion (quinone) with a spectral feature at 1595 cm-1.

  7. Iodine insertion in pentacene thin films investigated by infrared and Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Cazayous, M.; Sacuto, A.; Horowitz, G.; Lang, Ph.; Zimmers, A.; Lobo, R. P. S. M.

    2004-08-01

    Vibrational and electronic properties of iodine doped pentacene thin films were studied by Raman and infrared measurements. The observation of the polaronic transition in charged pentacene gives access to the reorganization energy of the pentacene molecules. Iodine insertion induces a modification of the CH vibrational modes located at the end and along the pentacene molecules. At low doping level, iodide ions are intercalated between the two-dimensional pentacene layers. At high doping level, iodine is inserted inside the layers of pentacene in an irreversible way, which is expected to decrease charge transport performance.

  8. Raman spectroscopy of surfaces

    NASA Astrophysics Data System (ADS)

    Kudelski, Andrzej

    2009-06-01

    Raman scattering has usually a very low efficiency. Therefore, during the first five decades after its discovery, Raman spectroscopic investigations of adsorbate-covered surfaces (except surfaces of highly porous samples) were out of reach. This changed in 1970s, when for molecules adsorbed on some surfaces, very large increase of the intensity of Raman spectrum (denoted as surface-enhanced Raman spectroscopy - SERS) was reported. In the past decade, two other very important achievements in surface Raman spectroscopy have been made: observation of SER spectrum of a single molecule and coupling of Raman spectroscope with the scanning probe microscope (STM or AFM) allowing a significant increase in the spatial resolution of Raman measurements in so-called tip-enhanced Raman spectroscopy (TERS). In the latter approach, fine tip made of a metal that supports surface plasmon resonances (such tip may be treated as a very local electromagnetic resonator) is brought at the nanometer distance above the surface, which induces large increase of the Raman scattering from molecules adsorbed at a surface located underneath the tip. This short review presents an overview of the state of the art and further possible applications of Raman spectroscopy in surface analysis. We mainly focus on SERS and TERS. Future prospects in these fields are also discussed.

  9. Scanning electron microscopy with energy dispersive spectroscopy and Raman and infrared spectroscopic study of tilleyite Ca5Si2O7(CO3)(2-)Y.

    PubMed

    Frost, Ray L; López, Andrés; Scholz, Ricardo; de Oliveira, Fernando A N

    2015-10-01

    The mineral tilleyite-Y, a carbonate-silicate of calcium, has been studied by scanning electron microscopy with chemical analysis using energy dispersive spectroscopy (EDX) and Raman and infrared spectroscopy. Multiple carbonate stretching modes are observed and support the concept of non-equivalent carbonate units in the tilleyite structure. Multiple Raman and infrared bands in the OH stretching region are observed, proving the existence of water in different molecular environments in the structure of tilleyite. Vibrational spectroscopy offers new information on the mineral tilleyite. PMID:25965517

  10. Near-infrared Raman spectroscopy for detection and classification of gastrointestinal disease

    NASA Astrophysics Data System (ADS)

    Stone, Nicholas; Kendall, Catherine A.; Chandratreya, Nitya; Shepherd, Neil; Barr, Hugh

    2002-03-01

    The prospect of utilising NIR-Raman spectroscopy for analysis of gastro-intestinal (GI) tissue has been explored both with snap-frozen and formalin fixed samples. In the oesophagus large sample numbers have been employed and the full spectrum of pathology has been studied. Multivariate analysis techniques have been employed to optimally separate the groups and spectral diagnostic models have been constructed and evaluated by employing cross-validation testing. Sensitivities have been shown to vary between 73 and 100 percent and specificities between 91 and 100 percent, depending on pathology group and tissue type.

  11. Comparing paraffined and deparaffinized breast cancer tissue samples and an analysis of Raman spectroscopy and infrared methods

    NASA Astrophysics Data System (ADS)

    Depciuch, J.; Kaznowska, E.; Szmuc, K.; Zawlik, I.; Cholewa, M.; Heraud, P.; Cebulski, J.

    2016-05-01

    Breast cancer makes up a quarter of all cancer in women, which is why research into new diagnostic methods and sample preparations need to be developed at an accelerated pace. Researchers are looking for diagnostic tools to detect when an individual has cancer cells and use that information to see what measurements and approaches can be used to take further diagnostic steps. The most common method of sample preparation is the imbibing of tumor tissue in paraffin, which can produce a background for spectroscopic measurements in the range of 500-3500 cm-1. In this study we demonstrated that proper preparation of paraffin-embedded specimens and the measurement methodology can eliminate paraffin vibration, as was done in the work Depciuch et al. 2015. Thanks to this spectroscopic technique there may become a reliable and accurate method of diagnosing breast cancer based on the evidence found from the prepared samples. The study compared the results obtained through Raman spectroscopy and FTIR (Fourier Transform Infrared) measurements of healthy and cancerous breast tissues that were either embedded in paraffin or deparaffinized. The resulting spectrum and accurate analysis led to the conclusion that the appropriate measurement of the background and the elimination of peaks from the paraffin had the greatest impact on the reliability of results. Furthermore, after the accurate, detailed studies FTIR and Raman spectroscopy on samples of breast tissue that were deparaffinized or embedded in paraffin, including a complete analysis of the peak after transformation Kramers-Kröning (KK), it was found that sample preparation did not affect the result obtained by measuring the reflectance in the mid-infrared range, and that this only had a minimal effect relating to the intensity obtained by the measurement of the Raman peak. Only in special cases, when Raman spectroscopic methods are used for research to find the peculiarities of the spectra, are deparaffinization recommended, in order to attain more detailed results that could be crucial in understanding the process of carcinogenesis.

  12. Quantitative fiber-optic Raman spectroscopy for tissue Raman measurements

    NASA Astrophysics Data System (ADS)

    Duraipandian, Shiyamala; Bergholt, Mads; Zheng, Wei; Huang, Zhiwei

    2014-03-01

    Molecular profiling of tissue using near-infrared (NIR) Raman spectroscopy has shown great promise for in vivo detection and prognostication of cancer. The Raman spectra measured from the tissue generally contain fundamental information about the absolute biomolecular concentrations in tissue and its changes associated with disease transformation. However, producing analogues tissue Raman spectra present a great technical challenge. In this preliminary study, we propose a method to ensure the reproducible tissue Raman measurements and validated with the in vivo Raman spectra (n=150) of inner lip acquired using different laser powers (i.e., 30 and 60 mW). A rapid Raman spectroscopy system coupled with a ball-lens fiber-optic Raman probe was utilized for tissue Raman measurements. The investigational results showed that the variations between the spectra measured with different laser powers are almost negligible, facilitating the quantitative analysis of tissue Raman measurements in vivo.

  13. Two-dimensional Raman and infrared vibrational spectroscopy for a harmonic oscillator system nonlinearly coupled with a colored noise bath.

    PubMed

    Kato, Tsuyoshi; Tanimura, Yoshitaka

    2004-01-01

    Multidimensional vibrational response functions of a harmonic oscillator are reconsidered by assuming nonlinear system-bath couplings. In addition to a standard linear-linear (LL) system-bath interaction, we consider a square-linear (SL) interaction. The LL interaction causes the vibrational energy relaxation, while the SL interaction is mainly responsible for the vibrational phase relaxation. The dynamics of the relevant system are investigated by the numerical integration of the Gaussian-Markovian Fokker-Planck equation under the condition of strong couplings with a colored noise bath, where the conventional perturbative approach cannot be applied. The response functions for the fifth-order nonresonant Raman and the third-order infrared (or equivalently the second-order infrared and the seventh-order nonresonant Raman) spectra are calculated under the various combinations of the LL and the SL coupling strengths. Calculated two-dimensional response functions demonstrate that those spectroscopic techniques are very sensitive to the mechanism of the system-bath couplings and the correlation time of the bath fluctuation. We discuss the primary optical transition pathways involved to elucidate the corresponding spectroscopic features and to relate them to the microscopic sources of the vibrational nonlinearity induced by the system-bath interactions. Optical pathways for the fifth-order Raman spectroscopies from an "anisotropic" medium were newly found in this study, which were not predicted by the weak system-bath coupling theory or the standard Brownian harmonic oscillator model. PMID:15267286

  14. [Bone Cell Biology Assessed by Microscopic Approach. Assessment of bone quality using Raman and infrared spectroscopy].

    PubMed

    Suda, Hiromi Kimura

    2015-10-01

    Bone quality, which was defined as "the sum total of characteristics of the bone that influence the bone's resistance to fracture" at the National Institute of Health (NIH) conference in 2001, contributes to bone strength in combination with bone mass. Bone mass is often measured as bone mineral density (BMD) and, consequently, can be quantified easily. On the other hand, bone quality is composed of several factors such as bone structure, bone matrix, calcification degree, microdamage, and bone turnover, and it is not easy to obtain data for the various factors. Therefore, it is difficult to quantify bone quality. We are eager to develop new measurement methods for bone quality that make it possible to determine several factors associated with bone quality at the same time. Analytic methods based on Raman and FTIR spectroscopy have attracted a good deal of attention as they can provide a good deal of chemical information about hydroxyapatite and collagen, which are the main components of bone. A lot of studies on bone quality using Raman and FTIR imaging have been reported following the development of the two imaging systems. Thus, both Raman and FTIR imaging appear to be promising new bone morphometric techniques. PMID:26412727

  15. Near-infrared raman spectroscopy for detection of gastric cancer peritoneal dissemination in vivo

    NASA Astrophysics Data System (ADS)

    Ma, Jun; Mao, Wei-zheng; Xu, Ming; Gong, Long-jing; Gao, Yuan; Zhou, Han-jing; Zheng, Rong-er

    2011-07-01

    The nude mice injected with human gastric cancer cells (SGC-7901) in their peritoneums were chosen as the animal models of gastric cancer peritoneal dissemination in this research. The Raman spectra at 785nm excitation of both these nude mice which were in different tumor planting periods and the normal counterpart were taken in vivo in the imitate laparotomy. 205 spectra were collected. The spectra of different tissue types were compared and classified by Support Vector Machine (SVM) algorithm. Significant differences were showed between normal and malignant tissues. The gastric cancer nodules had lower Raman intensities at 870, 1330, 1450, and 1660cm-1, but higher at 1007, 1050, 1093 and 1209cm-1, compared with normal tissues. Additionally, the spectra of malignant tissues had two peaks around 1330 cm-1 (1297cm-1 and 1331cm-1), while the spectra of normal tissues had only one peak (1297cm-1). The differences were attributed to the intensities of the stretching bands of the nucleic acid, protein and water. These features could be used to diagnose gastric cancer. The Support Vector Machine (SVM) algorithm was used to classify these spectra. For normal and malignant tissues, the sensitivity, specificity and accuracy were 95.73%, 70.73% and 90.73%, respectively, while for different tumor planting periods, they were 98.82%, 98.73% and 98.78%. The experimental results show that Raman spectra differ significantly between cancerous and normal gastric tissues, which provides the experimental basis for the diagnosis of gastric cancer by Raman spectroscopy technology. And SVM algorithm can give the well generalized classification performance for the samples, which expands the application of mathematical algorithms in the classification.

  16. Observations of stimulated Raman scattering using simultaneous Thomson scattering, fast electron spectroscopy, and infrared diagnostics

    SciTech Connect

    McIntosh, G.; Meyer, J.; Yazhou, Z.

    1986-10-01

    Stimulated Raman scattering (SRS) in a CO/sub 2/ laser(lambda/sub 0/ -- 10.6 ..mu..m) produced plasma has been studied experimentally. The enhanced electron plasma wave (epw) fluctuations observed with ruby laser Thomson scattering have been compared with the scattered infrared (IR) spectra and the high-energy (near 100 keV) electrons. No scattered IR light in the range 1.5lambda/sub 0/

  17. Characterization of large amyloid fibers and tapes with Fourier transform infrared (FT-IR) and Raman spectroscopy.

    PubMed

    Ridgley, Devin M; Claunch, Elizabeth C; Barone, Justin R

    2013-12-01

    Amyloids are self-assembled protein structures implicated in a host of neurodegenerative diseases. Organisms can also produce "functional amyloids" to perpetuate life, and these materials serve as models for robust biomaterials. Amyloids are typically studied using fluorescent dyes, Fourier transform infrared (FT-IR), or Raman spectroscopy analysis of the protein amide I region, and X-ray diffraction (XRD) because the self-assembled ?-sheet secondary structure of the amyloid can be easily identified with these techniques. Here, FT-IR and Raman spectroscopy analyses are described to characterize amyloid structures beyond just identification of the ?-sheet structure. It has been shown that peptide mixtures can self-assemble into nanometer-sized amyloid structures that then continue to self-assemble to the micrometer scale. The resulting structures are flat tapes of low rigidity or cylinders of high rigidity depending on the peptides in the mixture. By monitoring the aggregation of peptides in solution using FT-IR spectroscopy, it is possible to identify specific amino acids implicated in ?-sheet formation and higher order self-assembly. It is also possible to predict the final tape or cylinder morphology and gain insight into the structure's physical properties based on observed intermolecular interactions during the self-assembly process. Tapes and cylinders are shown to both have a similar core self-assembled ?-sheet structure. Soft tapes also have weak hydrophobic interactions between alanine, isoleucine, leucine, and valine that facilitate self-assembly. Rigid cylinders have similar hydrophobic interactions that facilitate self-assembly and also have extensive hydrogen bonding between glutamines. Raman spectroscopy performed on the dried tapes and fibers shows the persistence of these interactions. The spectroscopic analyses described could be generalized to other self-assembling amyloid systems to explain property and morphological differences. PMID:24359656

  18. 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.

    PubMed

    Lu, Xiaonan; Rasco, Barbara A; Jabal, Jamie M F; Aston, D Eric; Lin, Mengshi; Konkel, Michael E

    2011-08-01

    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 < diallyl disulfide < diallyl trisulfide). FT-IR spectroscopy confirmed that organosulfur compounds are responsible for the substantial antimicrobial activity of 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

  19. Nondestructive discrimination between normal and hematological malignancy cell lines using near-infrared Raman spectroscopy and multivariate analysis

    NASA Astrophysics Data System (ADS)

    Huang, Hao; Lin, Duo; Chen, Weiwei; Yu, Yun; Xu, Jijin; Liang, Zhen; Lin, Xi; Dong, Zhong; Shi, Hong

    2014-08-01

    An accurate understanding of biomolecular changes in living cells associated with malignant transformation is of paramount importance in early cancer detection. The aim of this study was to apply near-infrared Raman spectroscopy (RS) for differentiating cancer from normal cells. High-quality Raman spectra in the range of 450-1800 cm-1 can be obtained from 31 normal and 64 hematological malignancy cells including 43 CA46 and 21 U266 cells. There were significant differences in Raman spectra between normal and cancer groups, which suggests special changes in the percentage of biomolecules including lipid, nucleic acids and proteins in different cell lines. A diagnostic accuracy of 100% can be achieved by principal components analysis (PCA) combined with linear discriminant analysis (LDA) for classification between cancer and normal cell lines. This exploratory study demonstrates the potential application of the RS technique combined with PCA-LDA as a clinical cell-based biosensor for the noninvasive cancer detection and screening at the molecular level.

  20. Femtosecond transient infrared and stimulated Raman spectroscopy shed light on the relaxation mechanisms of photo-excited peridinin

    NASA Astrophysics Data System (ADS)

    Di Donato, Mariangela; Ragnoni, Elena; Lapini, Andrea; Foggi, Paolo; Hiller, Roger G.; Righini, Roberto

    2015-06-01

    By means of one- and two-dimensional transient infrared spectroscopy and femtosecond stimulated Raman spectroscopy, we investigated the excited state dynamics of peridinin, a carbonyl carotenoid occurring in natural light harvesting complexes. The presence of singly and doubly excited states, as well as of an intramolecular charge transfer (ICT) state, makes the behavior of carbonyl carotenoids in the excited state very complex. In this work, we investigated by time resolved spectroscopy the relaxation of photo-excited peridinin in solvents of different polarities and as a function of the excitation wavelength. Our experimental results show that a characteristic pattern of one- and two-dimensional infrared bands in the C=C stretching region allows monitoring the relaxation pathway. In polar solvents, moderate distortions of the molecular geometry cause a variation of the single/double carbon bond character, so that the partially ionic ICT state is largely stabilized by the solvent reorganization. After vertical photoexcitation at 400 nm of the S2 state, the off-equilibrium population moves to the S1 state with ca. 175 fs time constant; from there, in less than 5 ps, the non-Franck Condon ICT state is reached, and finally, the ground state is recovered in 70 ps. That the relevant excited state dynamics takes place far from the Franck Condon region is demonstrated by its noticeable dependence on the excitation wavelength.

  1. Qualitative and quantitative study of polymorphic forms in drug formulations by near infrared FT-Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Auer, Martin E.; Griesser, Ulrich J.; Sawatzki, Juergen

    2003-12-01

    Near infrared FT-Raman spectroscopy was applied for the determination of polymorphic forms in a number of commercial drug products containing the polymorphic drug compounds sorbitol, mannitol, famotidine, acemetacin, carbamazepine, meprobamate and phenylbutazone. The crystal forms present in the drug products were identified based on the position, intensity and shape of characteristic bands. Quantitative analysis of a mixture of two crystal forms of mannitol in a drug product was carried out using a partial least-squares method. In drug products containing meprobamate, sorbitol, and carbamazepine, the thermodynamically stable form was found exclusively, whereas metastable polymorphs were found in solid dosage forms of acemetacin, phenylbutazone, famotidine and mannitol. A mixture of two polymorphic forms of mannitol in Lipobay tablets was determined to consist of 30.8±3.8% of the metastable modification I. The simple sample preparation, the occurrence of sharp bands in the spectra as well as the high reproducibility and accuracy qualifies FT-Raman spectroscopy for the identification and quantification of crystal forms in drug products. The method is perfectly suited to meet the regulatory requirements of monitoring crystal forms during processing and storage and often succeeds in detecting the present crystal form in drug products even when the used excipients are not known.

  2. Single nanotube Raman spectroscopy.

    PubMed

    Dresselhaus, M S; Dresselhaus, G; Jorio, A; Souza Filho, A G; Pimenta, M A; Saito, R

    2002-12-01

    A review is presented on the observation of the resonant Raman spectra from one isolated single wall carbon nanotube, focusing on the important structural information that is provided by single nanotube spectroscopy including the (n, m) determination of the individual tubes. The special sensitivity of the radial breathing mode to the (n, m) determination is emphasized, and the corroboration of this (n, m) assignment by diameter- and chirality-dependent phenomena in other Raman modes, such as the G-band, D-band, and G'-band features is also discussed. The significance of single nanotube spectroscopy for future nanotube research in general is briefly reviewed. PMID:12484795

  3. Characterization of the sulphate mineral coquimbite, a secondary iron sulphate from Javier Ortega mine, Lucanas Province, Peru - Using infrared, Raman spectroscopy and thermogravimetry

    NASA Astrophysics Data System (ADS)

    Frost, Ray L.; Gobac, Željka Žigovečki; López, Andrés; Xi, Yunfei; Scholz, Ricardo; Lana, Cristiano; Lima, Rosa Malena Fernandes

    2014-04-01

    The mineral coquimbite has been analysed using a range of techniques including SEM with EDX, thermal analytical techniques and Raman and infrared spectroscopy. The mineral originated from the Javier Ortega mine, Lucanas Province, Peru. The chemical formula was determined as ()∑2.00()3·9HO. Thermal analysis showed a total mass loss of ˜73.4% on heating to 1000 °C. A mass loss of 30.43% at 641.4 °C is attributed to the loss of SO3. Observed Raman and infrared bands were assigned to the stretching and bending vibrations of sulphate tetrahedra, aluminium oxide/hydroxide octahedra, water molecules and hydroxyl ions. The Raman spectrum shows well resolved bands at 2994, 3176, 3327, 3422 and 3580 cm-1 attributed to water stretching vibrations. Vibrational spectroscopy combined with thermal analysis provides insight into the structure of coquimbite.

  4. Raman spectroscopy of composites

    SciTech Connect

    Young, R.J.; Andrews, M.C.; Yang, X.; Huang, Y.L.; Gu, X.; Day, R.J.

    1994-12-31

    It is demonstrated that Raman Spectroscopy can be used to follow the micromechanics of the deformation of high-performance fibers within composites. The technique can be applied to a wide range of fiber systems including aramids, carbon and ceramic (using fluorescence spectroscopy) fibers. Well-defined Raman spectra are obtained and the position of the Raman bands shift on the application of stress or strain. It is possible to determine the point-to-point variation of strain along an individual fiber inside a transparent matrix under any general state of stress or strain. Examples are given of the use of the technique to study a variety of phenomena in a wide range of composite systems. The phenomena investigated include thermal stresses, fiber/matrix adhesion, matrix yielding for both fragmentation and pull-out tests. The systems studied include aramid/epoxy, carbon/epoxy and ceramic-fiber/glass composites.

  5. Raman spectroscopy in astrobiology.

    PubMed

    Jorge Villar, Susana E; Edwards, Howell G M

    2006-01-01

    Raman spectroscopy is proposed as a valuable analytical technique for planetary exploration because it is sensitive to organic and inorganic compounds and able to unambiguously identify key spectral markers in a mixture of biological and geological components; furthermore, sample manipulation is not required and any size of sample can be studied without chemical or mechanical pretreatment. NASA and ESA are considering the adoption of miniaturised Raman spectrometers for inclusion in suites of analytical instrumentation to be placed on robotic landers on Mars in the near future to search for extinct or extant life signals. In this paper we review the advantages and limitations of Raman spectroscopy for the analysis of complex specimens with relevance to the detection of bio- and geomarkers in extremophilic organisms which are considered to be terrestrial analogues of possible extraterrestial life that could have developed on planetary surfaces. PMID:16456933

  6. Gold nanoparticles as a substrate in bio-analytical near-infrared surface-enhanced Raman spectroscopy.

    PubMed

    Butler, Holly J; Fogarty, Simon W; Kerns, Jemma G; Martin-Hirsch, Pierre L; Fullwood, Nigel J; Martin, Francis L

    2015-05-01

    As biospectroscopy techniques continue to be developed for screening or diagnosis within a point-of-care setting, an important development for this field will be high-throughput optimization. For many of these techniques, it is therefore necessary to adapt and develop parameters to generate a robust yet simple approach delivering high-quality spectra from biological samples. Specifically, this is important for surface-enhanced Raman spectroscopy (SERS) wherein there are multiple variables that can be optimised to achieve an enhancement of the Raman signal from a sample. One hypothesis is that "large" diameter (>100 nm) gold nanoparticles provide a greater enhancement at near-infrared (NIR) and infrared (IR) wavelengths than those <100 nm in diameter. Herein, we examine this notion using examples in which SERS spectra were acquired from MCF-7 breast cancer cells incubated with 150 nm gold nanoparticles. It was found that 150 nm gold nanoparticles are an excellent material for NIR/IR SERS. Larger gold nanoparticles may better satisfy the theoretical restraints for SERS enhancement at NIR/IR wavelengths compared to smaller nanoparticles. Also, larger nanoparticles or their aggregates are more readily observed via optical microscopy (and especially electron microscopy) compared to smaller ones. This allows rapid and straightforward identification of target areas containing a high concentration of nanoparticles and facilitating SERS spectral acquisition. To some extent, these observations appear to extend to biofluids such as blood plasma or (especially) serum; SERS spectra of such biological samples often exhibit a low signal-to-noise ratio in the absence of nanoparticles. With protein-rich biofluids such as serum, a dramatic SERS effect can be observed; although this might facilitate improved spectral biomarker identification in the future, it may not always improve classification between control vs. cancer. Thus, use of "large" gold nanoparticles are a good starting point in order to derive informative NIR/IR SERS analysis of biological samples. PMID:25802895

  7. Raman and Infrared Spectroscopy of Yttrium Aluminum Borate Glasses and Glass-ceramics

    NASA Technical Reports Server (NTRS)

    Bradley, J.; Brooks, M.; Crenshaw, T.; Morris, A.; Chattopadhyay, K.; Morgan, S.

    1998-01-01

    Raman spectra of glasses and glass-ceramics in the Y2O3-Al2O3-B2O3 system are reported. Glasses with B2O3 contents ranging from 40 to 60 mole percent were prepared by melting 20 g of the appropriate oxide or carbonate powders in alumina crucibles at 1400 C for 45 minutes. Subsequent heat treatments of the glasses at temperatures ranging from 600 to 800 C were performed in order to induce nucleation and crystallization. It was found that Na2CO3 added to the melt served as a nucleating agent and resulted in uniform bulk crystallization. The Raman spectra of the glasses are interpreted primarily in terms of vibrations of boron - oxygen structural groups. Comparison of the Raman spectra of the glass-ceramic samples with spectra of aluminate and borate crystalline materials reveal that these glasses crystallize primarily as yttrium aluminum borate, YAl3(BO3)4.

  8. Near-infrared Raman spectroscopy to detect anti-Toxoplasma gondii antibody in blood sera of domestic cats: quantitative analysis based on partial least-squares multivariate statistics

    NASA Astrophysics Data System (ADS)

    Duarte, Janaína; Pacheco, Marcos T. T.; Villaverde, Antonio Balbin; Machado, Rosangela Z.; Zângaro, Renato A.; Silveira, Landulfo

    2010-07-01

    Toxoplasmosis is an important zoonosis in public health because domestic cats are the main agents responsible for the transmission of this disease in Brazil. We investigate a method for diagnosing toxoplasmosis based on Raman spectroscopy. Dispersive near-infrared Raman spectra are used to quantify anti-Toxoplasma gondii (IgG) antibodies in blood sera from domestic cats. An 830-nm laser is used for sample excitation, and a dispersive spectrometer is used to detect the Raman scattering. A serological test is performed in all serum samples by the enzyme-linked immunosorbent assay (ELISA) for validation. Raman spectra are taken from 59 blood serum samples and a quantification model is implemented based on partial least squares (PLS) to quantify the sample's serology by Raman spectra compared to the results provided by the ELISA test. Based on the serological values provided by the Raman/PLS model, diagnostic parameters such as sensitivity, specificity, accuracy, positive prediction values, and negative prediction values are calculated to discriminate negative from positive samples, obtaining 100, 80, 90, 83.3, and 100%, respectively. Raman spectroscopy, associated with the PLS, is promising as a serological assay for toxoplasmosis, enabling fast and sensitive diagnosis.

  9. Discrimination of selected species of pathogenic bacteria using near-infrared Raman spectroscopy and principal components analysis

    NASA Astrophysics Data System (ADS)

    de Siqueira e Oliveira, Fernanda SantAna; Giana, Hector Enrique; Silveira, Landulfo

    2012-10-01

    A method, based on Raman spectroscopy, for identification of different microorganisms involved in bacterial urinary tract infections has been proposed. Spectra were collected from different bacterial colonies (Gram-negative: Escherichia coli, Klebsiella pneumoniae, Proteus mirabilis, Pseudomonas aeruginosa and Enterobacter cloacae, and Gram-positive: Staphylococcus aureus and Enterococcus spp.), grown on culture medium (agar), using a Raman spectrometer with a fiber Raman probe (830 nm). Colonies were scraped from the agar surface and placed on an aluminum foil for Raman measurements. After preprocessing, spectra were submitted to a principal component analysis and Mahalanobis distance (PCA/MD) discrimination algorithm. We found that the mean Raman spectra of different bacterial species show similar bands, and S. aureus was well characterized by strong bands related to carotenoids. PCA/MD could discriminate Gram-positive bacteria with sensitivity and specificity of 100% and Gram-negative bacteria with sensitivity ranging from 58 to 88% and specificity ranging from 87% to 99%.

  10. Discrimination of selected species of pathogenic bacteria using near-infrared Raman spectroscopy and principal components analysis

    NASA Astrophysics Data System (ADS)

    de Siqueira e Oliveira, Fernanda S.; Giana, Hector E.; Silveira, Landulfo, Jr.

    2012-03-01

    It has been proposed a method based on Raman spectroscopy for identification of different microorganisms involved in bacterial urinary tract infections. Spectra were collected from different bacterial colonies (Gram negative: E. coli, K. pneumoniae, P. mirabilis, P. aeruginosa, E. cloacae and Gram positive: S. aureus and Enterococcus sp.), grown in culture medium (Agar), using a Raman spectrometer with a fiber Raman probe (830 nm). Colonies were scraped from Agar surface placed in an aluminum foil for Raman measurements. After pre-processing, spectra were submitted to a Principal Component Analysis and Mahalanobis distance (PCA/MD) discrimination algorithm. It has been found that the mean Raman spectra of different bacterial species show similar bands, being the S. aureus well characterized by strong bands related to carotenoids. PCA/MD could discriminate Gram positive bacteria with sensitivity and specificity of 100% and Gram negative bacteria with good sensitivity and high specificity.

  11. Time-Resolved Resonance Raman Spectroscopy of Vibrational Populations Monitored after Electronic and Infrared Excitation

    SciTech Connect

    Werncke, W.; Kozich, V.; Dreyer, J.

    2008-11-14

    Pathways of vibrational energy flow in molecules with an intramolecular hydrogen bond are studied after intramolecular proton transfer reactions as well as after infrared excitation of the O-H stretching vibration which is coupled to this hydrogen bond.

  12. Study of dynamical process of heat denaturation in optically trapped single microorganisms by near-infrared Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Xie, Changan; Li, Yong-qing; Tang, Wei; Newton, Ronald J.

    2003-11-01

    The development of laser traps has made it possible to investigate single cells and record real-time Raman spectra during a heat-denaturation process when the temperature of the surrounding medium is increased. Large changes in the phenylalanine band (1004 cm-1) of near-infrared spectra between living and heat-treated cells were observed in yeast and Escerichia coli and Enterobacter aerogenes bacteria. This change appears to reflect the change in environment of phenylalanine as proteins within the cells unfold as a result of increasing temperatures. As a comparison, we measured Raman spectra of native and heat-denatured solutions of bovine serum albumin proteins, and a similar change in the phenylalanine band of spectra was observed. In addition, we measured Raman spectra of native and heat-treated solutions of pure phenylalanine molecules; no observable difference in vibrational spectra was observed. These findings may make it possible to study conformational changes in proteins within single cells.

  13. Raman spectroscopy of oral bacteria

    NASA Astrophysics Data System (ADS)

    Berger, Andrew J.; Zhu, Qingyuan; Quivey, Robert G.

    2003-10-01

    Raman spectroscopy has been employed to measure the varying concentrations of two oral bacteria in simple mixtures. Evaporated droplets of centrifuged mixtures of Streptococcus sanguis and Streptococcus mutans were analyzed via Raman microspectroscopy. The concentration of s. sanguis was determined based upon the measured Raman spectrum, using partial least squares cross-validation, with an r2 value of 0.98.

  14. Safranin-O dye in the ground state. A study by density functional theory, Raman, SERS and infrared spectroscopy.

    PubMed

    Lofrumento, C; Arci, F; Carlesi, S; Ricci, M; Castellucci, E; Becucci, M

    2015-02-25

    The analysis of ground state structural and vibrational properties of Safranin-O is presented. The experimental results, obtained by FTIR, Raman and SERS spectroscopy, are discussed in comparison to the results of DFT calculations carried out at the B3LYP/6-311+G(d,p) level of theory. The calculated spectra reproduce quite satisfactorily the experimental data. The calculated Safranin-O equilibrium structure and the assignment of the vibrational spectra are reported as well. From the changes between Raman and SERS spectra a model is presented for the interaction of Safranin-O with silver nanoparticles. PMID:25247839

  15. The identification of structural changes in the keratin of wool fibre dyed with an azo dye using the Raman and Fourier transform infrared spectroscopy methods

    NASA Astrophysics Data System (ADS)

    Pielesz, A.; Wesełucha-Birczyńska, A.

    2000-11-01

    Ecological requirements that the textile industry has to meet obliges manufacturers to use ecological dyes in the process of fibre dyeing. These do not split into the forbidden aromatic amines (e.g. benzidine) during use. Fourier transform infrared (FT-IR) and Fourier transform raman spectroscopies are useful techniques for the analysis of structural changes in wool fibre on molecular and supermolecular levels. Wool was dyed with an azo dye, then underwent a chemical reaction. Changes were observed in the region of Amides I and II and the fingerprint region (for FT-IR). For FT-Raman Spectroscopy, changes were observed in the region of S-S bonds, tyrosine and methionine regions and the fingerprint region (1100-900 cm -1). The percentage of share of particular conformational forms of keratin (α-helix, disordered, β-sheet) was observed.

  16. Femtosecond Stimulated Raman Spectroscopy.

    PubMed

    Dietze, Daniel R; Mathies, Richard A

    2016-05-01

    Femtosecond stimulated Raman spectroscopy (FSRS) is an ultrafast nonlinear optical technique that provides vibrational structural information with high temporal (sub-50 fs) precision and high spectral (10 cm(-1) ) resolution. Since the first full demonstration of its capabilities ≈15 years ago, FSRS has evolved into a mature technique, giving deep insights into chemical and biochemical reaction dynamics that would be inaccessible with any other technique. It is now being routinely applied to virtually all possible photochemical reactions and systems spanning from single molecules in solution to thin films, bulk crystals and macromolecular proteins. This review starts with an historic overview and discusses the theoretical and experimental concepts behind this technology. Emphasis is put on the current state-of-the-art experimental realization and several variations of FSRS that have been developed. The unique capabilities of FSRS are illustrated through a comprehensive presentation of experiments to date followed by prospects. PMID:26919612

  17. Far-infrared and resonance Raman spectroscopy and isotopic substitution studies of halogen-bridged platinum chain solids

    SciTech Connect

    Love, S.P.; Worl, L.A.; Donohoe, R.J.; Huckett, S.C.; Johnson, S.R.; Swanson, B.I.

    1992-12-31

    Here we our most recent results on the vibrational spectroscopy of the MX chain solids [Pt(en){sub 2}][Pt(en){sub 2}X{sub 2}](ClO{sub 4}){sub 4}, (X=Cl, Br or I, and en = C{sub 2}H{sub 8}N{sub 2}), referred to as PtX. Isotopic substitutions are used to clarify the nature of various vibrational modes. For Raman spectroscopy, fundamental phonon frequencies are determined, when possible, by excitation far below the band edge using a Ti:Sapphire laser, thus avoiding defect production, while photo-induced defects are studied specifically after intentional production.

  18. Adulteration of diesel/biodiesel blends by vegetable oil as determined by Fourier transform (FT) near infrared spectrometry and FT-Raman spectroscopy.

    PubMed

    Oliveira, Flavia C C; Brandão, Christian R R; Ramalho, Hugo F; da Costa, Leonardo A F; Suarez, Paulo A Z; Rubim, Joel C

    2007-03-28

    In this work it has been shown that the routine ASTM methods (ASTM 4052, ASTM D 445, ASTM D 4737, ASTM D 93, and ASTM D 86) recommended by the ANP (the Brazilian National Agency for Petroleum, Natural Gas and Biofuels) to determine the quality of diesel/biodiesel blends are not suitable to prevent the adulteration of B2 or B5 blends with vegetable oils. Considering the previous and actual problems with fuel adulterations in Brazil, we have investigated the application of vibrational spectroscopy (Fourier transform (FT) near infrared spectrometry and FT-Raman) to identify adulterations of B2 and B5 blends with vegetable oils. Partial least square regression (PLS), principal component regression (PCR), and artificial neural network (ANN) calibration models were designed and their relative performances were evaluated by external validation using the F-test. The PCR, PLS, and ANN calibration models based on the Fourier transform (FT) near infrared spectrometry and FT-Raman spectroscopy were designed using 120 samples. Other 62 samples were used in the validation and external validation, for a total of 182 samples. The results have shown that among the designed calibration models, the ANN/FT-Raman presented the best accuracy (0.028%, w/w) for samples used in the external validation. PMID:17386773

  19. Investigation of the records of earthquake slip in carbonaceous materials from the Taiwan Chelungpu fault by means of infrared and Raman spectroscopies

    NASA Astrophysics Data System (ADS)

    Hirono, Tetsuro; Maekawa, Yuka; Yabuta, Hikaru

    2015-05-01

    To understand the mechanism of fault lubrication during the 1999 Taiwan Chi-Chi earthquake, we developed a new temperature proxy for carbonaceous materials by using infrared and Raman spectroscopies together with heating and friction experiments. We found marked anomalies in the infrared and Raman spectra of carbonaceous materials retrieved from the primary slip zone of the earthquake: the infrared spectra exhibited very weak aliphatic CH2 and CH3 peaks and aromatic C=C absorbance peaks, and the Raman spectra exhibited very weak disordered and graphitic bands and a high ratio of disordered band area to graphitic band area. Those weak peaks and bands and the band area ratio were reproduced by heating carbonaceous materials from the nearby host rock to 700°C. These results suggest that the frictional heat in the slip zone reached approximately 700°C. We characterized the host rock's carbonaceous materials by means of elemental analysis, pyrolysis-gas chromatography-mass spectrometry, and simultaneous thermogravimetry-differential scanning calorimetry and found that the H/C and O/C ratios were 1.29 and 0.30, respectively (which are close to the ratios for lignin) and that the volatile fraction was as high as 48 wt %. The pyrolysates obtained by heating from 100 to 400°C were dominated by phenols, fatty alcohols, and n-alkanes. When the residue from pyrolysis at 100-400°C was rapidly heated to 700°C, the resulting pyrolysate was dominated by phenols, aromatic compounds, heterocyclic compounds, and n-alkenes. This information suggests that change in the infrared and Raman spectra with increasing temperature may have been due to decomposition and aromatization reactions during pyrolysis. Rapid heating during earthquake slip may promote reactions of carbonaceous materials that are different from the reactions that occur during long-term geological metamorphism.

  20. Recognition of gastric cancer by Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Xu, Ming; Ma, Jun; Qu, Yefei; Mao, Weizheng; Zheng, Ronger

    2009-08-01

    The purpose of this study was to explore near-infrared (NIR) Raman spectroscopy for distinguishing cancer from normal gastric tissue. In our study, a total of 236 Raman spectra of mucosa from 43 gastric cancer patients were obtained by NIR Raman spectroscopy system with an excitation wavelength of 785 nm. After pretreatment, a comparison of the Raman spectra between cancer and normal tissues occurred. It was found that the gastric cancerous mucosa showed lower intensities at around 748, 944, and 1520cm-1, while higher at 807 and 1661cm-1, compared with normal tissue. And there was only one peak at 1022cm-1 in the spectra of normal mucosa, while there were two peaks at 1022 and 1052cm-1 in the spectra of cancerous mucosa. Support Vector Machine (SVM) was employed to classify Raman spectra between cancer and normal gastric tissues. A sensitivity of 88.2%, a specificity of 91.9%, and an overall diagnostic accuracy of 90.3% were achieved for discriminating gastric cancer from normal tissues with a Radial Basic Function (RBF) SVM algorithm. The experimental results show that Raman spectra differed significantly between cancerous and normal gastric tissue, which provides the experimental basis for the diagnosis of gastric cancer by Raman spectroscopy technology. And RBF SVM algorithm can give the well generalized classification performance for the samples, which expands the application of mathematical algorithms in the classification.

  1. Resonance Raman spectroscopy.

    PubMed

    Li, Jiang; Kitagawa, Teizo

    2014-01-01

    Flavin is a general name given to molecules having the heteroaromatic ring system of 7,8-dimethylisoalloxazine but practically means riboflavin (Rfl), flavin adenine dinucleotide (FAD), and flavin mononucleotide (FMN) in biological systems, whose structures are illustrated in Fig. 1, together with the atomic numbering scheme and ring numbering of the isoalloxazine moiety. As the isoalloxazine skeleton cannot be synthesized in human cells, it is obtained from diet as Rfl (vitamin B2). FAD and FMN can act as cofactors in flavoenzymes but Rfl does not. Most flavoenzymes catalyze redox reactions of substrates (Miura, Chem Rec 1:183-194, 2001). When O2 serves as the oxidant in the oxidation half cycle of an enzymic reaction, the enzyme is called "flavo-oxidase" but when others do, the enzyme is called "flavo-dehydrogenase." The difference between the two types of oxidative catalysis arises from delicate differences in the ?-electron distributions in the isoalloxazine ring, which can be revealed by Raman spectroscopy (Miura, Chem Rec 1:183-194, 2001). Since a flavin is an extremely versatile molecule, the scientific field including chemistry, biochemistry, and enzymology is collectively called "flavonology." It was found recently, however, that the flavin also acts as a chromophore to initiate light-induced DNA repair and signal transductions (Sancar, Chem Rev 103:2203-2237, 2003). PMID:24764099

  2. Raman spectroscopy of silver pertechnetate.

    PubMed

    Sarsfield, Mark J; Sutton, Andrew D; Livens, Francis R; May, Iain; Taylor, Robin J

    2003-06-01

    The title compound, AgTcO4, contains close Ag-O contacts, and Raman spectroscopy shows a reduction in the Tc-O stretching frequencies on changing the pertechnetate counter-cation from K+ to Ag+. PMID:12794316

  3. High-throughput prediction of eucalypt lignin syringyl/guaiacyl content using multivariate analysis: a comparison between mid-infrared, near-infrared, and Raman spectroscopies for model development

    PubMed Central

    2014-01-01

    Background In order to rapidly and efficiently screen potential biofuel feedstock candidates for quintessential traits, robust high-throughput analytical techniques must be developed and honed. The traditional methods of measuring lignin syringyl/guaiacyl (S/G) ratio can be laborious, involve hazardous reagents, and/or be destructive. Vibrational spectroscopy can furnish high-throughput instrumentation without the limitations of the traditional techniques. Spectral data from mid-infrared, near-infrared, and Raman spectroscopies was combined with S/G ratios, obtained using pyrolysis molecular beam mass spectrometry, from 245 different eucalypt and Acacia trees across 17 species. Iterations of spectral processing allowed the assembly of robust predictive models using partial least squares (PLS). Results The PLS models were rigorously evaluated using three different randomly generated calibration and validation sets for each spectral processing approach. Root mean standard errors of prediction for validation sets were lowest for models comprised of Raman (0.13 to 0.16) and mid-infrared (0.13 to 0.15) spectral data, while near-infrared spectroscopy led to more erroneous predictions (0.18 to 0.21). Correlation coefficients (r) for the validation sets followed a similar pattern: Raman (0.89 to 0.91), mid-infrared (0.87 to 0.91), and near-infrared (0.79 to 0.82). These statistics signify that Raman and mid-infrared spectroscopy led to the most accurate predictions of S/G ratio in a diverse consortium of feedstocks. Conclusion Eucalypts present an attractive option for biofuel and biochemical production. Given the assortment of over 900 different species of Eucalyptus and Corymbia, in addition to various species of Acacia, it is necessary to isolate those possessing ideal biofuel traits. This research has demonstrated the validity of vibrational spectroscopy to efficiently partition different potential biofuel feedstocks according to lignin S/G ratio, significantly reducing experiment and analysis time and expense while providing non-destructive, accurate, global, predictive models encompassing a diverse array of feedstocks. PMID:24955114

  4. Determining the Authenticity of Gemstones Using Raman Spectroscopy

    NASA Astrophysics Data System (ADS)

    Aponick, Aaron; Marchozzi, Emedio; Johnston, Cynthia R.; Wigal, Carl T.

    1998-04-01

    The benefits of laser spectroscopy in the undergraduate curriculum have been the focus of several recent articles in this journal. Raman spectroscopy has been of particular interest since the similarities of Raman to conventional infrared spectroscopy make the interpretation of spectral data well within undergraduate comprehension. In addition, the accessibility to this technology is now within the reach of most undergraduate institutions. This paper reports the development of an experiment using Raman spectroscopy which determines the authenticity of both diamonds and pearls. The resulting spectra provide an introduction to vibrational spectroscopy and can be used in a variety of laboratory courses ranging from introductory chemistry to instrumental analysis.

  5. Pharmaceutical process applications of Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Farquharson, Stuart; Gift, Alan; Smith, Wayne

    2004-03-01

    In the past decade Raman spectroscopy (Raman) has moved out of the shadow of infrared spectroscopy (IR) and has become a routine analytical tool and is finding value in pharmaceutical process applications. Raman offers several advantages over IR vibrational information in identifying and quantifying chemicals, such as linear response to concentration independent of path length, ability to measure aqueous solutions without interference from water bands, and ease of sampling provided by fiber optic probes. However, process measurements, such as continuous monitoring or raw materials identification have been slow to develop due to instability of the wavenumber axis. Commercial suppliers of dispersive based Raman systems employ calibration references and software approaches to solve this difficult problem. To overcome this difficulty, just as dispersive IRs have been replaced by FT-IRs, we have developed an industrial hardened FT-Raman system. Furthermore, we have increased sensitivity by 25 times by employing an Si detector instead of an InGaAs detector. Here we present the abilities of this Raman system to address a number of pharmaceutical applications, including identifying raw materials in less than one minute using spectral library matching, process monitoring during early stage optimization, analyzing blended materials, and determining polymorphism.

  6. Raman spectroscopy in halophile research

    PubMed Central

    Jehlička, Jan; Oren, Aharon

    2013-01-01

    Raman spectroscopy plays a major role in robust detection of biomolecules and mineral signatures in halophile research. An overview of Raman spectroscopic investigations in halophile research of the last decade is given here to show advantages of the approach, progress made as well as limits of the technique. Raman spectroscopy is an excellent tool to monitor and identify microbial pigments and other biomolecules in extant and extinct halophile biomass. Studies of bottom gypsum crusts from salterns, native evaporitic sediments, halite inclusions, and endoliths as well as cultures of halophilic microorganisms permitted to understand the content, distribution, and behavior of important molecular species. The first papers describing Raman spectroscopic detection of microbiological and geochemical key markers using portable instruments are highlighted as well. PMID:24339823

  7. Raman spectroscopy of white wines.

    PubMed

    Martin, Coralie; Bruneel, Jean-Luc; Guyon, François; Médina, Bernard; Jourdes, Michael; Teissedre, Pierre-Louis; Guillaume, François

    2015-08-15

    The feasibility of exploiting Raman scattering to analyze white wines has been investigated using 3 different wavelengths of the incoming laser radiation in the near-UV (325 nm), visible (532 nm) and near infrared (785 nm). To help in the interpretation of the Raman spectra, the absorption properties in the UV-visible range of two wine samples as well as their laser induced fluorescence have also been investigated. Thanks to the strong intensity enhancement of the Raman scattered light due to electronic resonance with 325 nm laser excitation, hydroxycinnamic acids may be detected and analyzed selectively. Fructose and glucose may also be easily detected below ca. 1000 cm(-1). This feasibility study demonstrates the potential of the Raman spectroscopic technique for the analysis of white wines. PMID:25794745

  8. Raman Spectroscopy of Microbial Pigments

    PubMed Central

    Edwards, Howell G. M.; Oren, Aharon

    2014-01-01

    Raman spectroscopy is a rapid nondestructive technique providing spectroscopic and structural information on both organic and inorganic molecular compounds. Extensive applications for the method in the characterization of pigments have been found. Due to the high sensitivity of Raman spectroscopy for the detection of chlorophylls, carotenoids, scytonemin, and a range of other pigments found in the microbial world, it is an excellent technique to monitor the presence of such pigments, both in pure cultures and in environmental samples. Miniaturized portable handheld instruments are available; these instruments can be used to detect pigments in microbiological samples of different types and origins under field conditions. PMID:24682303

  9. Deciphering the Finger Prints of Brain Cancer Glioblastoma Multiforme from Four Different Patients by Using Near Infrared Raman Spectroscopy

    PubMed Central

    Banerjee, Hirendra Nath; Banerji, Arnold; Banerjee, Arunendra Nath; Riddick, Eilena; Petis, Jenae; Evans, Shavonda; Patel, Megha; Parson, Carl; Smith, Valerie; Gwebu, E.; Voisin, Sarah

    2015-01-01

    To explore the effectiveness of Raman spectra to diagnose brain cancer glioblastoma multiforme (GBM), we investigated the Raman spectra of single cell from four different GBM cell lines developed from four different patients and analyzed the spectra. The Raman spectra of brain cancer (GBM) cells were similar in all these cell lines. The results indicate that Raman spectra can offer the experimental basis for the cancer diagnosis and treatment. PMID:25937869

  10. 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 ▿ †

    PubMed Central

    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 < diallyl disulfide < diallyl trisulfide). FT-IR spectroscopy confirmed that organosulfur compounds are responsible for the substantial antimicrobial activity of 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

  11. A near-infrared Fourier transform Raman spectroscopy of epidermal keratinocytes: changes in the protein?DNA structure following malignant transformation

    NASA Astrophysics Data System (ADS)

    Gao, Xiaoling; Butler, Ian S.; Kremer, Richard

    2005-01-01

    We report here the use of near-infrared (NIR) Fourier transform (FT) Raman spectroscopy to analyze normal human epidermal keratinocytes prior to and following malignant transformation. Our analysis indicates specific Raman spectral differences between immortalized (HPK1A) and malignant ras transformed (HPK1A- ras) cells. In addition, striking spectral differences are seen in the DNA isolated from these cells and particularly in the 843/810 cm -1 ratio with values of 1.6 ± 0.13 in HPK1A cells and 0.68 ± 0.09 in HPK1A- ras cells (mean ± S.D., n = 12, P < 0.001) indicating specific alterations in the backbone conformation markers following malignant transformation. Subsequently, we analysed the effect of a strong inhibitor of keratinocyte growth, the Vitamin D analog EB1089, on the Raman spectra of intact cells and on the 843/810 cm -1 ratio in the DNA isolated from both cell lines. Specific changes were observed in intact cells in the 1300-750 cm -1 region. Furthermore, the 843/810cm -1 ratio of isolated DNA from HPK1A cells was not affected by EB1089 but significantly increased in DNA isolated from HPK1A-ras cells so much that it became closer to the value observed for HPK1A cells (1.07 ± 0.10). Our data suggest that Raman analysis of DNA and in particular the 843/810cm -1 ratio can provide useful indices of malignant transformation and efficacy of anticancer agents.

  12. Raman, mid-infrared, near-infrared and ultraviolet-visible spectroscopy of PDMS silicone rubber for characterization of polymer optical waveguide materials

    NASA Astrophysics Data System (ADS)

    Cai, Dengke; Neyer, Andreas; Kuckuk, Rüdiger; Heise, H. Michael

    2010-07-01

    Special siloxane polymers have been produced via an addition reaction from commercially available two-component addition materials by thermal curing. Polydimethylsiloxane (PDMS) based polymers have already been used in the optical communication field, where passive polymer multimode waveguides are required for short-distance datacom optical applications. For such purpose, materials with low intrinsic absorption losses within the spectral region of 600-900 nm wavelengths are essential. For vibrational absorption band assignments, especially in the visible and short-wave near-infrared region, the mid-infrared and Raman spectra were investigated for fundamental vibrations of the siloxane materials, shedding light onto the chemistry before and after material polymerization. Within the near-infrared and long-wave visible spectral range, vibrational C sbnd H stretching overtone and combination bands dominate the spectra, rendering an optical characterization of core and clad materials. Such knowledge also provides information for the synthesis and optical characterization, e.g., of deuterated derivatives with less intrinsic absorption losses from molecular vibrations compared to the siloxane materials studied.

  13. Identification of natural dyes on laboratory-dyed wool and ancient wool, silk, and cotton fibers using attenuated total reflection (ATR) Fourier transform infrared (FT-IR) spectroscopy and Fourier transform Raman spectroscopy.

    PubMed

    Bruni, Silvia; De Luca, Eleonora; Guglielmi, Vittoria; Pozzi, Federica

    2011-09-01

    Attenuated total reflection (ATR) infrared and Fourier transform (FT) Raman spectra were obtained from wool threads dyed in the laboratory with natural dyes used in antiquity, following a procedure similar to ancient methods for dyeing wool. The ATR spectra were primarily dominated by the signals of the wool, making it difficult to identify the dye on the fibers only by visual inspection of the infrared spectrum. However, the Raman spectra showed more significant characteristics attributable to the dyes as previously studied in the literature on modern synthetic dyes. A library-search method was thus applied to the second derivatives of both the ATR and Raman spectra to verify the possibility of identifying the dye. Two libraries were constructed, one consisting of the ATR spectra of undyed wool (raw, washed, and mordanted) and the transmission spectra of pure dyes and the other consisting of the Raman spectra of undyed wool and of pure dyes. Correlation and first-derivative correlation search algorithms were used. The results presented here suggest that the two types of spectroscopy are complementary in this kind of work, allowing the almost complete identification of historic dyes on wool. In fact, through the combined use of the two searches, most dyes were identified with a good index of similarity and within the first five hits. Only for annatto was identification totally impossible using either technique. Subsequently the same method was applied to wool, silk, and cotton threads taken from ancient Caucasian and Chinese textiles. PMID:21929856

  14. Infrared and Raman spectroscopy and quantum chemistry calculation studies of C H⋯O hydrogen bondings and thermal behavior of biodegradable polyhydroxyalkanoate

    NASA Astrophysics Data System (ADS)

    Sato, Harumi; Dybal, Jiří; Murakami, Rumi; Noda, Isao; Ozaki, Yukihiro

    2005-06-01

    This review paper reports infrared (IR) and Raman spectroscopy and quantum chemistry calculation studies of C-H⋯O hydrogen bondings and thermal behavior of biodegradable polyhydroxyalkanoates. IR and Raman spectra were measured for poly(3-hydroxybutyrate) (PHB) and a new type of bacterial copolyester, poly(3-hydroxybutyrate- co-3-hydroxyhexanoate), P(HB- co-HHx) (HHx=12 mol%) over a temperature range of 20 °C to higher temperatures (PHB, 200 °C; HHx=12 mol%, 140 °C) to explore their structure and thermal behavior. One of bands due to the CH 3 asymmetric stretching modes appears near 3010 cm -1 in the IR and Raman spectra of PHB and P(HB- co-HHx) at 20 °C. These frequencies of IR and Raman CH 3 asymmetric stretching bands are much higher than usual. These anomalous frequencies of the CH 3 asymmetric stretching bands together with the X-ray crystallographic structure of PHB have suggested that there is an inter- or intra-molecular C-H⋯O hydrogen bond between the C dbnd6 O group in one helical structure and the CH 3 group in the other helical structure in PHB and P(HB- co-HHx). The quantum chemical calculation of model compounds of PHB also has suggested the existence of C-H⋯O hydrogen bonds in PHB and P(HB- co-HHx). It is very likely that a chain of C-H⋯O hydrogen bond pairs link two parallel helical structures in the crystalline parts. The temperature-dependent IR and Raman spectral variations have revealed that the crystallinity of P(HB- co-HHx) (HHx=12 mol%) decreases gradually from a fairly low temperature (about 60 °C), while the crystallinity of PHB remains almost unchanged until just below its melting temperature. It has also been found from the IR and Raman studies that for both PHB and P(HB- co-HHx) the weakening of the C-H⋯O hydrogen bonds starts from just above room temperature, but the deformation of helical structures occurs after the weakening of the C-H⋯O hydrogen bonds advances to some extent.

  15. Surface-Enhanced Raman Spectroscopy.

    ERIC Educational Resources Information Center

    Garrell, Robin L.

    1989-01-01

    Reviews the basis for the technique and its experimental requirements. Describes a few examples of the analytical problems to which surface-enhanced Raman spectroscopy (SERS) has been and can be applied. Provides a perspective on the current limitations and frontiers in developing SERS as an analytical technique. (MVL)

  16. Raman and photothermal spectroscopies for explosive detection

    NASA Astrophysics Data System (ADS)

    Finot, Eric; Brulé, Thibault; Rai, Padmnabh; Griffart, Aurélien; Bouhélier, Alexandre; Thundat, Thomas

    2013-06-01

    Detection of explosive residues using portable devices for locating landmine and terrorist weapons must sat- isfy the application criteria of high reproducibility, specificity, sensitivity and fast response time. Vibrational spectroscopies such as Raman and infrared spectroscopies have demonstrated their potential to distinguish the members of the chemical family of more than 30 explosive materials. The characteristic chemical fingerprints in the spectra of these explosives stem from the unique bond structure of each compound. However, these spectroscopies, developed in the early sixties, suffer from a poor sensitivity. On the contrary, MEMS-based chemical sensors have shown to have very high sensitivity lowering the detection limit down to less than 1 picogram, (namely 10 part per trillion) using sensor platforms based on microcantilevers, plasmonics, or surface acoustic waves. The minimum amount of molecules that can be detected depends actually on the transducer size. The selectivity in MEMS sensors is usually realized using chemical modification of the active surface. However, the lack of sufficiently selective receptors that can be immobilized on MEMS sensors remains one of the most critical issues. Microcantilever based sensors offer an excellent opportunity to combine both the infrared photothermal spectroscopy in their static mode and the unique mass sensitivity in their dynamic mode. Optical sensors based on localized plasmon resonance can also take up the challenge of addressing the selectivity by monitoring the Surface Enhanced Raman spectrum down to few molecules. The operating conditions of these promising localized spectroscopies will be discussed in terms of reliability, compactness, data analysis and potential for mass deployment.

  17. Optimization of silver nanoparticles for surface enhanced Raman spectroscopy of structurally diverse analytes using visible and near-infrared excitation.

    PubMed

    Meyer, Matthew W; Smith, Emily A

    2011-09-01

    Several experimental parameters affecting surface enhanced Raman (SER) signals using 488, 785 and 1064 nm excitation for eight diverse analytes are reported. Citrate reduced silver colloids having average diameters ranging from 40 ± 10 to 100 ± 20 nm were synthesized. The nanoparticles were characterized by transmission electron microscopy, dynamic light scattering and absorbance spectrophotometry before and after inducing nanoparticle aggregation with 0.99% v/v 0.5 M magnesium chloride. The nanoparticle aggregates and SERS signal were stable between 30 and 90 minutes after inducing aggregation. For the analytes 4-mercaptopyridine, 4-methylthiobenzoic acid and the dipeptide phenylalanine-cysteine using all three excitation wavelengths, the highest surface area adjusted SER signal was obtained using 70 ± 20 nm nanoparticles, which generated 290 ± 40 nm aggregates with the addition of magnesium chloride. The decrease in the SER signal using non-optimum colloids was 12 to 42% using 488 nm excitation and larger decreases in signal, up to 92%, were observed using near infrared excitation wavelengths. In contrast, pyridine, benzoic acid, and phenylalanine required 220 ± 30 nm aggregates for the highest SER signal with 785 or 1064 nm excitation, but larger aggregates (290 ± 40 nm) were required with 488 nm excitation. The optimum experimental conditions measured with the small molecule analytes held for a 10 amino acid peptide and hemoglobin. Reproducible SERS measurements with 2 to 9% RSD have been obtained by considering nanoparticle size, aggregation conditions, excitation wavelength and the nature of the analyte-silver interaction. PMID:21301711

  18. Infrared and Raman Microscopy in Cell Biology

    PubMed Central

    Matthäus, Christian; Bird, Benjamin; Miljković, Miloš; Chernenko, Tatyana; Romeo, Melissa; Diem, Max

    2009-01-01

    This chapter presents novel microscopic methods to monitor cell biological processes of live or fixed cells without the use of any dye, stains, or other contrast agent. These methods are based on spectral techniques that detect inherent spectroscopic properties of biochemical constituents of cells, or parts thereof. Two different modalities have been developed for this task. One of them is infrared micro-spectroscopy, in which an average snapshot of a cell’s biochemical composition is collected at a spatial resolution of typically 25 mm. This technique, which is extremely sensitive and can collect such a snapshot in fractions of a second, is particularly suited for studying gross biochemical changes. The other technique, Raman microscopy (also known as Raman micro-spectroscopy), is ideally suited to study variations of cellular composition on the scale of subcellular organelles, since its spatial resolution is as good as that of fluorescence microscopy. Both techniques exhibit the fingerprint sensitivity of vibrational spectroscopy toward biochemical composition, and can be used to follow a variety of cellular processes. PMID:19118679

  19. Adsorption of Amino Acids (Ala, Cys, His, Met) on Zeolites: Fourier Transform Infrared and Raman Spectroscopy Investigations

    NASA Astrophysics Data System (ADS)

    Carneiro, Cristine E. A.; de Santana, Henrique; Casado, Clara; Coronas, Joaquin; Zaia, Dimas A. M.

    2011-06-01

    Minerals adsorb more amino acids with charged R-groups than amino acids with uncharged R-groups. Thus, the peptides that form from the condensation of amino acids on the surface of minerals should be composed of amino acid residues that are more charged than uncharged. However, most of the amino acids (74%) in today's proteins have an uncharged R-group. One mechanism with which to solve this paradox is the use of organophilic minerals such as zeolites. Over the range of pH (pH 2.66-4.50) used in these experiments, the R-group of histidine (His) is positively charged and neutral for alanine (Ala), cysteine (Cys), and methionine (Met). In acidic hydrothermal environments, the pH could be even lower than those used in this study. For the pH range studied, the zeolites were negatively charged, and the overall charge of all amino acids was positive. The conditions used here approximate those of prebiotic Earth. The most important finding of this work is that the relative concentrations of each amino acid (X=His, Met, Cys) to alanine (X/Ala) are close to 1.00. This is an important result with regard to prebiotic chemistry because it could be a solution for the paradox stated above. Pore size did not affect the adsorption of Cys and Met on zeolites, and the Si/Al ratio did not affect the adsorption of Cys, His, and Met. ZSM-5 could be used for the purification of Cys from other amino acids (Student-Newman-Keuls test, p<0.05), and mordenite could be used for separation of amino acids from each other (Student-Newman-Keuls test, p<0.05). As shown by Fourier transform infrared (FT-IR) spectra, Ala interacts with zeolites through the group, and methionine-zeolite interactions involve the COO, , and CH3 groups. FT-IR spectra show that the interaction between the zeolites and His is weak. Cys showed higher adsorption on all zeolites; however, the hydrophobic Van der Waals interaction between zeolites and Cys is too weak to produce any structural changes in the Cys groups (amine, carboxylic, sulfhydryl, etc.); thus, the FT-IR and Raman spectra are the same as those of solid Cys.

  20. Raman spectroscopy of bone metastasis

    NASA Astrophysics Data System (ADS)

    Esmonde-White, Karen A.; Sottnik, Joseph; Morris, Michael; Keller, Evan

    2012-02-01

    Raman spectroscopy of bone has been used to characterize chemical changes occurring in diseases such as osteoporosis, osteoarthritis and osteomyelitis. Metastasis of cancer into bone causes changes to bone quality that are similar to those observed in osteoporosis, such as decreased bone strength, but with an accelerated timeframe. In particular, osteolytic (bone degrading) lesions in bone metastasis have a marked effect on patient quality of life because of increased risk of fractures, pain, and hypercalcemia. We use Raman spectroscopy to examine bone from two different mouse models of osteolytic bone metastasis. Raman spectroscopy measures physicochemical information which cannot be obtained through standard biochemical and histological measurements. This study was reviewed and approved by the University of Michigan University Committee on the Care and Use of Animals. Two mouse models of prostate cancer bone metastasis, RM1 (n=3) and PC3-luc (n=4) were examined. Tibiae were injected with RM1 or PC3-luc cancer cells, while the contralateral tibiae received a placebo injection for use as controls. After 2 weeks of incubation, the mice were sacrificed and the tibiae were examined by Raman microspectroscopy (λ=785 nm). Spectroscopic markers corresponding to mineral stoichiometry, bone mineralization, and mineral crystallinity were compared in spectra from the cancerous and control tibiae. X-ray imaging of the tibia confirmed extensive osteolysis in the RM1 mice, with tumor invasion into adjoining soft tissue and moderate osteolysis in the PC3-luc mice. Raman spectroscopic markers indicate that osteolytic lesions are less mineralized than normal bone tissue, with an altered mineral stoichiometry and crystallinity.

  1. In vitro analysis of riboflavin-modified, experimental, two-step etch-and-rinse dentin adhesive: Fourier transform infrared spectroscopy and micro-Raman studies

    PubMed Central

    Daood, Umer; Swee Heng, Chan; Neo Chiew Lian, Jennifer; Fawzy, Amr S

    2015-01-01

    To modify two-step experimental etch-and-rinse dentin adhesive with different concentrations of riboflavin and to study its effect on the bond strength, degree of conversion, along with resin infiltration within the demineralized dentin substrate, an experimental adhesive-system was modified with different concentrations of riboflavin (m/m, 0, 1%, 3%, 5% and 10%). Dentin surfaces were etched with 37% phosphoric acid, bonded with respective adhesives, restored with restorative composite–resin, and sectioned into resin–dentin slabs and beams to be stored for 24 h or 9 months in artificial saliva. Micro-tensile bond testing was performed with scanning electron microscopy to analyse the failure of debonded beams. The degree of conversion was evaluated with Fourier transform infrared spectroscopy (FTIR) at different time points along with micro-Raman spectroscopy analysis. Data was analyzed with one-way and two-way analysis of variance followed by Tukey's for pair-wise comparison. Modification with 1% and 3% riboflavin increased the micro-tensile bond strength compared to the control at 24 h and 9-month storage with no significant differences in degree of conversion (P<0.05). The most predominant failure mode was the mixed fracture among all specimens except 10% riboflavin-modified adhesive specimens where cohesive failure was predominant. Raman analysis revealed that 1% and 3% riboflavin adhesives specimens showed relatively higher resin infiltration. The incorporation of riboflavin in the experimental two-step etch-and-rinse adhesive at 3% (m/m) improved the immediate bond strengths and bond durability after 9-month storage in artificial saliva without adversely affecting the degree of conversion of the adhesive monomers and resin infiltration. PMID:25257880

  2. Near-infrared resonance Raman spectroscopy of the special pair and the accessory bacteriochlorophylls in photosynthetic reaction centers

    SciTech Connect

    Cherepy, N.J.; Shreve, A.P.; Mathies, R.A. ); Moore, L.J.; Franzen, S.; Boxer, S.G. )

    1994-06-09

    Rapid-flow resonance Raman spectra of the primary electron donor (a bacteriochlorophyll dimer known as P) and of the monomeric accessory bacteriochlorophylls (B) in the bacterial photosynthetic reaction center of Rb. sphaeroides have obtained at 5[degree]C. The spectra were obtained using a shifted excitation Raman difference technique with excitation at 850 nm for the P spectrum and 800 nm for the B spectrum. Raman bands at 187, 204, 332, 564, 684, 730, 899, and 1163 cm[sup [minus]1] are found in common in the P and B spectra, while unique modes appear in the low-frequency region of the special pair at 34, 71, 95, 128, and 484 cm[sup [minus]1]. The remaining strongly Raman-active monomer modes at 353, 385, 621, 761, 1010, 1114, and 1132 cm[sup [minus]1] were not detected in the dimer spectrum. No substantial resonance Raman activity is observed above 1200 cm[sup [minus]1] for either chromophore, indicating that high-frequency modes are not strongly coupled to the optical excitation in the Q[sub y] absorptions of B or P. The Raman spectrum shows that the electronic excitation of P is coupled to at least 14 vibrational degrees of freedom, including low-frequency modes at 34, 71, 95, and 128 cm[sup [minus]1]. The Raman scattering cross sections for the modes of B are approximately an order of magnitude larger than those for analogous modes of P. 67 refs., 5 figs., 2 tabs.

  3. FT-Raman Spectroscopy: A Catalyst for the Raman Explosion?

    ERIC Educational Resources Information Center

    Chase, Bruce

    2007-01-01

    The limitations of Fourier transform (FT) Raman spectroscopy, which is used to detect and analyze the scattered radiation, are discussed. FT-Raman has served to revitalize a field that was lagging and the presence of Raman instrumentation as a routine analytical tool is established for the foreseeable future.

  4. Identifying Raman and Infrared Vibrational Motions of Erythritol Tetranitrate.

    PubMed

    Oleske, Jeffrey B; Smith, Barry T; Barber, Jeffrey; Weatherall, James C

    2015-12-01

    The vibrational bands of erythritol tetranitrate (ETN) were measured experimentally with both Raman spectroscopy and attenuated total reflectance Fourier transform infrared (ATR FT-IR) spectroscopy. Seventy-two (3N-6) vibrational modes were predicted for ETN using density functional theory calculations performed using the B3LYP/6-31G* density functional basis set and geometry optimization. Raman spectroscopy and ATR FT-IR were used to measure observable Raman and IR signatures between 140 and 3100 wavenumbers (cm(-1)). Within this spectral range, 32 Raman bands and 21 IR bands were measured and identified by their predicted vibrational motion. The spectroscopic and theoretical analysis of ETN performed will advance the detection and identification capabilities of field measuring instruments for this explosive. PMID:26647149

  5. Transcutaneous Raman Spectroscopy of Bone

    NASA Astrophysics Data System (ADS)

    Maher, Jason R.

    Clinical diagnoses of bone health and fracture risk typically rely upon measurements of bone density or structure, but the strength of a bone is also dependent upon its chemical composition. One technology that has been used extensively in ex vivo, exposed-bone studies to measure the chemical composition of bone is Raman spectroscopy. This spectroscopic technique provides chemical information about a sample by probing its molecular vibrations. In the case of bone tissue, Raman spectra provide chemical information about both the inorganic mineral and organic matrix components, which each contribute to bone strength. To explore the relationship between bone strength and chemical composition, our laboratory has contributed to ex vivo, exposed-bone animal studies of rheumatoid arthritis, glucocorticoid-induced osteoporosis, and prolonged lead exposure. All of these studies suggest that Raman-based predictions of biomechanical strength may be more accurate than those produced by the clinically-used parameter of bone mineral density. The utility of Raman spectroscopy in ex vivo, exposed-bone studies has inspired attempts to perform bone spectroscopy transcutaneously. Although the results are promising, further advancements are necessary to make non-invasive, in vivo measurements of bone that are of sufficient quality to generate accurate predictions of fracture risk. In order to separate the signals from bone and soft tissue that contribute to a transcutaneous measurement, we developed an overconstrained extraction algorithm that is based upon fitting with spectral libraries derived from separately-acquired measurements of the underlying tissue components. This approach allows for accurate spectral unmixing despite the fact that similar chemical components (e.g., type I collagen) are present in both soft tissue and bone and was applied to experimental data in order to transcutaneously detect, to our knowledge for the first time, age- and disease-related spectral differences in murine bone.

  6. Raman Spectroscopy of Ocular Tissue

    NASA Astrophysics Data System (ADS)

    Ermakov, Igor V.; Sharifzadeh, Mohsen; Gellermann, Warner

    The optically transparent nature of the human eye has motivated numerous Raman studies aimed at the non-invasive optical probing of ocular tissue components critical to healthy vision. Investigations include the qualitative and quantitative detection of tissue-specific molecular constituents, compositional changes occurring with development of ocular pathology, and the detection and tracking of ocular drugs and nutritional supplements. Motivated by a better understanding of the molecular mechanisms leading to cataract formation in the aging human lens, a great deal of work has centered on the Raman detection of proteins and water content in the lens. Several protein groups and the hydroxyl response are readily detectable. Changes of protein compositions can be studied in excised noncataractous tissue versus aged tissue preparations as well as in tissue samples with artificially induced cataracts. Most of these studies are carried out in vitro using suitable animal models and conventional Raman techniques. Tissue water content plays an important role in optimum light transmission of the outermost transparent ocular structure, the cornea. Using confocal Raman spectroscopy techniques, it has been possible to non-invasively measure the water to protein ratio as a measure of hydration status and to track drug-induced changes of the hydration levels in the rabbit cornea at various depths. The aqueous humor, normally supplying nutrients to cornea and lens, has an advantageous anterior location for Raman studies. Increasing efforts are pursued to non-invasively detect the presence of glucose and therapeutic concentrations of antibiotic drugs in this medium. In retinal tissue, Raman spectroscopy proves to be an important tool for research into the causes of macular degeneration, the leading cause of irreversible vision disorders and blindness in the elderly. It has been possible to detect the spectral features of advanced glycation and advanced lipooxydation end products in excised tissue samples and synthetic preparations and thus to identify potential biomarkers for the onset of this disease. Using resonance Raman detection techniques, the concentration and spatial distribution of macular pigment, a protective compound, can be detected in the living human retina Useable in clinical settings for patient screening, the technology is suitable to investigate correlations between pigment concentration levels and risk for macular degeneration and to monitor increases in pigment levels occurring as a result of dietary intervention strategies.

  7. Raman and Photoluminescence Spectroscopy in Mineral Identification

    NASA Astrophysics Data System (ADS)

    Kuehn, J. W.

    2014-06-01

    Raman spectroscopy is particularly useful for rapid identification of minerals and gemstones. Raman spectrometers also allow PL studies for authentication of samples and geological provenance, diamond type screening and detection of HPHT treatments.

  8. Structural analysis of unfolded peptides by Raman spectroscopy.

    PubMed

    Schweitzer-Stenner, Reinhard; Soffer, Jonathan B; Toal, Siobhan; Verbaro, Daniel

    2012-01-01

    Raman spectroscopy has positioned itself as an invaluable tool in the study of complex biological systems, consistently being used to obtain information illustrating a vast array of fundamental properties. Of primary interest, with respect to the focus of this chapter, are conformational changes of peptide backbones. For short peptides to larger biological systems this understanding can be extended to local hydrogen bonding interactions and the probing of other structural or organizational properties. With regard to unfolded peptides Raman spectroscopy can be used as a technique complementary to infrared (IR) and vibrational circular dichroism (VCD) spectroscopy. This chapter describes how high quality polarized Raman spectra of peptide can be recorded with a Raman microspectrometer and how the structure sensitive amide I band profiles of isotropic and anisotropic Raman scattering can be analyzed in conjunction with the respective IR and VCD profiles to obtain conformational distributions of short unfolded peptides. PMID:22760326

  9. Determining the amounts of urea and glucose in urine of patients with renal complications from diabetes mellitus and hypertension by near-infrared Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Bispo, Jeyse A. M.; Silveira, Landulfo; Vieira, Elzo E. d. S.; Fernandes, Adriana B.

    2013-02-01

    Diabetes mellitus and hypertension diseases are frequently found in the same patient, which if untreated predispose to atherosclerotic and kidney diseases. The objective of this study was to identify potential biomarkers in the urine of diabetic and hypertensive patients through dispersive near-infrared Raman spectroscopy. Urine samples were collected from patients with diabetes and hypertension but no complications (LG), high degree of complications (HG), and control ones: one fraction was submitted to biochemical tests and another one was stored frozen (-20°C) until spectral analysis. Samples were warmed up and placed in an aluminum sample holder for Raman spectra collection using a dispersive spectrometer (830 nm wavelength, 300 mW laser power and 20 s exposure time). Spectra were then submitted to Principal Components Analysis. The PCA loading vectors 1 and 3 revealed spectral features of urea/creatinine and glucose, respectively; the PCA scores showed that patients with diabetes/hypertension (LG and HG) had higher amount of glucose in the urine compared to the normal group (p < 0.05), which can bring serious consequences to patients. Also, the PCA scores showed that the amount of urea decreased in the groups with diabetes/hypertension (p < 0.05), which generates the same concern as it is a marker that has a strong importance in the metabolic changes induced by such diseases. These results, applied to the analysis of urine of patients with diabetes/hypertension, can lead to early diagnostic information of complications and a possible disease prognosis in the patients where no complications from diabetes and hypertension were found.

  10. Spectroscopic Monitoring of Spent Nuclear Fuel Reprocessing Streams: An Evaluation of Spent Fuel Solutions via Raman, Visible, and Near-Infrared Spectroscopy

    SciTech Connect

    Bryan, Samuel A.; Levitskaia, Tatiana G.; Johnsen, Amanda M.; Orton, Christopher R.; Peterson, James M.

    2011-09-01

    The potential of using optical spectroscopic techniques, such as Raman and Visible/Near Infrared (Vis/NIR), for on-line process control and special nuclear materials accountability applications at a spent nuclear fuel reprocessing facility was evaluated. Availability of on-line real-time techniques that directly measure process concentrations of nuclear materials will enhance performance and proliferation resistance of the solvent extraction processes. Further, on-line monitoring of radiochemical streams will also improve reprocessing plant operation and safety. This report reviews current state of development of the spectroscopic on-line monitoring techniques for such solutions. To further examine applicability of optical spectroscopy for monitoring reprocessing solutions, segments of a spent nuclear fuel, with approximate burn-up values of 70 MWd/kgM, were dissolved in concentrated nitric acid and adjusted to varying final concentrations of HNO3. The resulting spent fuel solutions were batch-contacted with tributyl phosphate/dodecane organic solvent. The feed and equilibrium aqueous and loaded organic solutions were subjected to optical measurements. The obtained spectra showed the presence of the quantifiable Raman bands due to NO3- and UO22+ and Vis/NIR bands due to multiple species of Pu(IV), Pu(VI), Np(V), the Np(V)-U(VI) cation-cation complex, and Nd(III) in fuel solutions, justifying spectroscopic techniques as a promising methodology for monitoring spent fuel processing solutions in real-time. Quantitative evaluation of the fuel solution was performed based on spectroscopic measurements and compared to ICP-MS analysis.

  11. Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C-H Region of DMSO as a Case Study.

    PubMed

    Fischer, Sean A; Ueltschi, Tyler W; El-Khoury, Patrick Z; Mifflin, Amanda L; Hess, Wayne P; Wang, Hong-Fei; Cramer, Christopher J; Govind, Niranjan

    2016-03-01

    Carbon-hydrogen (C-H) vibration modes serve as key probes in the chemical identification of hydrocarbons and in vibrational sum-frequency generation spectroscopy of hydrocarbons at the liquid/gas interface. Their assignments pose a challenge from a theoretical viewpoint. In this work, we present a detailed study of the C-H stretching region of dimethyl sulfoxide using a new ab initio molecular dynamics (AIMD) module that we have implemented in NWChem. Through a combination of AIMD simulations and static normal mode analysis, we interpret experimental infrared and Raman spectra and explore the role of anharmonic effects in this system. Comprehensive anharmonic normal mode analysis of the C-H stretching region casts doubt upon previous experimental assignments of the shoulder on the symmetric C-H stretching peak. In addition, our AIMD simulations also show significant broadening of the in-phase symmetric C-H stretching resonance, which suggests that the experimentally observed shoulder is due to thermal broadening of the symmetric stretching resonance. PMID:26222601

  12. Characterization of the sulphate mineral amarantite - Fe2(3+)(SO4)O·7H2O using infrared, Raman spectroscopy and thermogravimetry.

    PubMed

    Frost, Ray L; López, Andrés; Scholz, Ricardo; Xi, Yunfei; da Silveira, Aléssio J; Lima, Rosa Malena Fernandes

    2013-10-01

    The mineral amarantite Fe2(3+)(SO4)O·7H2O has been studied using a combination of techniques including thermogravimetry, electron probe analyses and vibrational spectroscopy. Thermal analysis shows decomposition steps at 77.63, 192.2, 550 and 641.4°C. The Raman spectrum of amarantite is dominated by an intense band at 1017 cm(-1) assigned to the SO4(2-) ν1 symmetric stretching mode. Raman bands at 1039, 1054, 1098, 1131, 1195 and 1233 cm(-1) are attributed to the SO4(2-) ν3 antisymmetric stretching modes. Very intense Raman band is observed at 409 cm(-1) with shoulder bands at 399, 451 and 491 cm(-1) are assigned to the ν2 bending modes. A series of low intensity Raman bands are found at 543, 602, 622 and 650 cm(-1) are assigned to the ν4 bending modes. A very sharp Raman band at 3529 cm(-1) is assigned to the stretching vibration of OH units. A series of Raman bands observed at 3025, 3089, 3227, 3340, 3401 and 3480 cm(-1) are assigned to water bands. Vibrational spectroscopy enables aspects of the molecular structure of the mineral amarantite to be ascertained. PMID:23756259

  13. Detailed structural study of β-artemether: Density functional theory (DFT) calculations of Infrared, Raman spectroscopy, and vibrational circular dichroism

    NASA Astrophysics Data System (ADS)

    Wang, Zhiqiang; Chen, Jianchao; Li, Linwei; Zhou, Zhixu; Geng, Yiding; Sun, Tiemin

    2015-10-01

    In this study, the experimental and theoretical studies on the structure of β-artemether are presented. The optimized molecular structure, Mulliken atomic charges, vibrational spectra (IR, Raman and vibrational circular dichroism), and molecular electrostatic potential have been calculated by density functional theory (DFT) using B3LYP method with the 6-311++G (2d, p) basis set. Reliable vibrational assignments for Artemether have been made on the basis of potential energy distribution (PED). The vibrational circular dichroism (VCD) has been explored by ab initio calculations, and then was used to compare with the experimental VCD. The consistence between them confirmed the absolute configuration of Artemether. In addition, HOMO-LUMO of the title compound as well as thermo-dynamical parameters has illustrated the stability of β-artemether.

  14. Applications of Raman scattering spectroscopy to halide glasses

    NASA Astrophysics Data System (ADS)

    Bendow, B.; Banerjee, P. K.; Drexhage, M. G.

    1983-04-01

    Polarized Raman scattering spectroscopy is a useful tool for investigating fundamental vibrational properties, structure and bonding, origins of IR edge absorption, and dispersion of the IR refractive index. In this paper, the application of Raman spectroscopy to halide glasses and, in particular, heavy metal fluoride glasses, is described. The spectra of the latter differ substantially from those of simple oxide, halide or chalcogenide glasses and, moreover, display a wide range of vibrational characteristics, depending on composition. In combination with infrared spectroscopy, useful guidelines can be developed for tailoring glass compositions for specific applications.

  15. Coherent and spontaneous Raman spectroscopy in shocked and unshocked liquids

    SciTech Connect

    Schmidt, S.C.; Moore, D.S.; Schiferl, D.; Chatelet, M.; Turner, T.P.; Shaner, J.W.; Shampine, D.L.; Holt, W.T.

    1985-01-01

    Coherent and non-coherent Raman spectroscopy is being used to study the structure and energy transfer in molecular liquids at high pressures. Stimulated Raman scattering, coherent anti-Stokes Raman scattering, and Raman induced Kerr effect scattering measurements have been performed in liquid benzene and liquid nitromethane shocked to pressures up to 11 GPa. Frequency shifts were observed for the 992 cm/sup -1/ ring stretching mode of benzene and the 920 cm/sup -1/ CN stretching mode of nitromethane. Results of these dynamic experiments are compared to spontaneous Raman scattering measurements made in a high temperature diamond anvil cell. Also, a picosecond infrared pump/spontaneous anti-Strokes Raman probe experiment is being used to measure CH stretch vibrational relaxation times in liquid halogenated methanes statically compressed to a few tenths GPa. 87 refs., 17 figs.

  16. Infrared heterodyne spectroscopy

    NASA Astrophysics Data System (ADS)

    Mumma, M. J.; Kostiuk, T.; Buhl, D.; Chin, G.; Zipoy, D.

    1982-04-01

    Infrared heterodyne spectroscopy is an extremely useful tool for Doppler-limited studies of atomic and molecular lines in diverse astrophysical regions. The current state of the art is reviewed, and the analysis of CO2 lines in the atmosphere of Mars is outlined. Doppler-limited observations have enabled the discovery of natural laser emission in the mesosphere of Mars and the discovery of failure of local thermodynamic equilibrium near the surface of Mars.

  17. Infrared spectroscopy in astronomy

    NASA Technical Reports Server (NTRS)

    Houck, J. R.

    1981-01-01

    The use of infrared spectroscopy in astronomy has increased dramatically in the past ten years. The broad design considerations are discussed in terms of wavelength coverage and resolution. Three rough resolution ranges, lambda/Delta lambda of approximately 100, 1000 and 10,000, are identified in which various types of astronomical problems can be studied. Numerous existing systems are briefly discussed and references are given to more complete descriptions.

  18. PdSi focal-plane array detectors for short-wave infrared Raman spectroscopy of biological tissue: a feasibility study

    NASA Astrophysics Data System (ADS)

    Brennan, James F., III; Beattie, Mark E.; Wang, Yang; Cantella, Michael J.; Tsaur, Bor-Yeu; Dasari, Ramachandra R.; Feld, Michael S.

    1996-10-01

    We have used a PdSi focal-plane array detector to measure short-wave infrared Raman spectra of pure compounds and human tissue. Raman bands of the pure compounds are clearly visible in the spectra, and a calcification feature at 960 cm -1 is readily identifiable in the spectra of diseased human aorta. The performance characteristics of our detection device were good; dark noise contributed approximately 60 (electrons/s)/pixel, and the read noise was approximately 50 rms electrons/pixel. The primary noise in the spectra was due to fixed-pattern noise, which is the variation in measured signal across a detector when it is uniformly illuminated.

  19. Experimental demonstration of mode-selective phonon excitation of 6H-SiC by a mid-infrared laser with anti-Stokes Raman scattering spectroscopy

    SciTech Connect

    Yoshida, Kyohei; Hachiya, Kan; Okumura, Kensuke; Mishima, Kenta; Inukai, Motoharu; Torgasin, Konstantin; Omer, Mohamed; Sonobe, Taro; Zen, Heishun; Negm, Hani; Kii, Toshiteru; Masuda, Kai; Ohgaki, Hideaki

    2013-10-28

    Mode-selective phonon excitation by a mid-infrared laser (MIR-FEL) is demonstrated via anti-Stokes Raman scattering measurements of 6H-silicon carbide (SiC). Irradiation of SiC with MIR-FEL and a Nd-YAG laser at 14 K produced a peak where the Raman shift corresponds to a photon energy of 119 meV (10.4 μm). This phenomenon is induced by mode-selective phonon excitation through the irradiation of MIR-FEL, whose photon energy corresponds to the photon-absorption of a particular phonon mode.

  20. Microstructural properties of high level waste concentrates and gels with raman and infrared spectroscopies. 1997 annual progress report

    SciTech Connect

    Agnew, S.F.; Coarbin, R.A.; Johnston, C.T.

    1997-01-01

    'Monosodium aluminate, the phase of aluminate found in waste tanks, is only stable over a fairly narrow range of water vapor pressure (22% relative humidity at 22 C). As a result, aluminate solids are stable at Hanford (seasonal average RH {approximately}20%) but are not be stable at Savannah River (seasonal average RH {approximately}40%). Monosodium aluminate (MSA) releases water upon precipitation from solution. In contrast, trisodium aluminate (TSA) consumes water upon precipitation. As a result, MSA precipitates gradually over time while TSA undergoes rapid accelerated precipitation, often gelling its solution. Raman spectra reported for first time for monosodium and trisodium aluminate solids. Ternary phase diagrams can be useful for showing effects of water removal, even with concentrated waste. Kinetics of monosodium aluminate precipitation are extremely slow (several months) at room temperature but quite fast (several hours) at 60 C. As a result, all waste simulants that contain aluminate need several days of cooking at 60 C in order to truly represent the equilibrium state of aluminate. The high level waste (HLW) slurries that have been created at the Hanford and Savannah River Sites over that last fifty years constitute a large fraction of the remaining HLW volumes at both sites. In spite of the preponderance of these wastes, very little quantitative information is available about their physical and chemical properties other than elemental analyses.'

  1. Fourier transform infrared and Raman spectroscopies for the rapid detection, enumeration, and growth interaction of the bacteria Staphylococcus aureus and Lactococcus lactis ssp. cremoris in milk.

    PubMed

    Nicolaou, Nicoletta; Xu, Yun; Goodacre, Royston

    2011-07-15

    Staphylococcus aureus is one of the main pathogenic microorganisms found in milk and dairy products and has been involved in bacterial foodborne outbreaks in the past. Current enumeration techniques for bacteria are very time-consuming, typically taking 24 h or longer, and bacterial antagonism in the form of lactic acid bacteria (LAB) may inhibit the growth of S. aureus . Therefore, the aim of this investigation was to establish the accuracy and sensitivity of rapid nondestructive metabolic fingerprinting techniques, such as Fourier transform infrared (FT-IR) spectroscopy and Raman spectroscopy (RS), in combination with multivariate analysis techniques, for the detection and enumeration of S. aureus in milk, as well as to study the growth interaction between S. aureus and Lactococcus lactis ssp. cremoris , a common LAB. The two bacterial species were investigated both in a pure monoculture and in a combined inoculated coculture after inoculation into ultraheated milk during the first 24 h of growth at 37 °C. Plating techniques were used to obtain primary reference data for viable bacteria counts. Principal component discriminant function analysis, canonical correlation analysis, partial least-squares (PLS), and kernel PLS (KPLS) multivariate statistical techniques were employed to analyze the data. FT-IR provided very reasonable quantification results both with PLS and KPLS, the latter providing marginally better predictions, with correlation coefficients in the test set (Q(2)) and training set (R(2)) varying from 0.64 to 0.76 and from 0.78 to 0.88 for different bacterial sample combinations. RS results were less encouraging with high degrees of error and poor correlation to viable bacterial counts. S. aureus growth was not inhibited by the presence of the LAB, but metabolic fingerprinting of the coculture indicated that the phenotype of this dual bacterial culture was closer to that of pure LAB cultures. In conclusion, FT-IR spectroscopy in combination with the above multivariate techniques appears to be a promising discrimination and enumeration analytical technique for the two bacterial species. In addition, it has been demonstrated that the L. cremoris metabolic effect in milk dominates that of S. aureus even though there was no growth antagonism observed. PMID:21639098

  2. Characterization of the Adsorption of Nucleic Acid Bases onto Ferrihydrite via Fourier Transform Infrared and Surface-Enhanced Raman Spectroscopy and X-ray Diffractometry.

    PubMed

    Canhisares-Filho, José E; Carneiro, Cristine E A; de Santana, Henrique; Urbano, Alexandre; da Costa, Antonio C S; Zaia, Cássia T B V; Zaia, Dimas A M

    2015-09-01

    Minerals could have played an important role in concentration, protection, and polymerization of biomolecules. Although iron is the fourth most abundant element in Earth's crust, there are few works in the literature that describe the use of iron oxide-hydroxide in prebiotic chemistry experiments. In the present work, the interaction of adenine, thymine, and uracil with ferrihydrite was studied under conditions that resemble those of prebiotic Earth. At acidic pH, anions in artificial seawater decreased the pH at the point of zero charge (pHpzc) of ferrihydrite; and at basic pH, cations increased the pHpzc. The adsorption of nucleic acid bases onto ferrihydrite followed the order adenine > uracil > thymine. Adenine adsorption peaked at neutral pH; however, for thymine and uracil, adsorption increased with increasing pH. Electrostatic interactions did not appear to play an important role on the adsorption of nucleic acid bases onto ferrihydrite. Adenine adsorption onto ferrihydrite was higher in distilled water compared to artificial seawater. After ferrihydrite was mixed with artificial seawaters or nucleic acid bases, X-ray diffractograms and Fourier transform infrared spectra did not show any change. Surface-enhanced Raman spectroscopy showed that the interaction of adenine with ferrihydrite was not pH-dependent. In contrast, the interactions of thymine and uracil with ferrihydrite were pH-dependent such that, at basic pH, thymine and uracil lay flat on the surface of ferrihydrite, and at acidic pH, thymine and uracil were perpendicular to the surface. Ferrihydrite adsorbed much more adenine than thymine; thus adenine would have been better protected against degradation by hydrolysis or UV radiation on prebiotic Earth. PMID:26393397

  3. Water and magmas: insights about the water solution mechanisms in alkali silicate melts from infrared, Raman, and 29Si solid-state NMR spectroscopies

    NASA Astrophysics Data System (ADS)

    Le Losq, Charles; Mysen, Bjorn O.; Cody, George D.

    2015-12-01

    Degassing of water during the ascent of hydrous magma in a volcanic edifice produces dramatic changes in the magma density and viscosity. This can profoundly affect the dynamics of volcanic eruptions. The water exsolution history, in turn, is driven by the water solubility and solution mechanisms in the silicate melt. Previous studies pointed to dissolved water in silicate glasses and melts existing as molecules (H2Omol species) and hydroxyl groups, OH. These latter OH groups commonly are considered bonded to Si4+ but may form other bonds, such as with alkali or alkaline-earth cations, for instance. Those forms of bonding influence the structure of hydrous melts in different ways and, therefore, their properties. As a result, exsolution of water from magmas may have different eruptive consequences depending on the initial bonding mechanisms of the dissolved water. However, despite their importance, the solution mechanisms of water in silicate melts are not clear. In particular, how chemical composition of melts affects water solubility and solution mechanism is not well understood. In the present experimental study, components of such information are reported via determination of how water interacts with the cationic network of alkali (Li, Na, and K) silicate quenched melts. Results from 29Si single-pulse magic-angle spinning nuclear magnetic resonance (29Si SP MAS NMR), infrared, and Raman spectroscopies show that decreasing the ionic radius of alkali metal cation in silicate melts results in decreasing fraction of water dissolved as OH groups. The nature of OH bonding also changes as the alkali ionic radius changes. Therefore, as the speciation and bonding of water controls the degree of polymerization of melts, water will have different effects on the transport properties of silicate melts depending on their chemical composition. This conclusion, in turn, may affect volcanic phenomena related to the viscous relaxation of hydrous magmas, such as for instance the fragmentation process that occurs during explosive eruptions.

  4. Infrared spectra of U.S. automobile original finishes (post - 1989). VIII: In situ identification of bismuth vanadate using extended range FT-IR spectroscopy, Raman spectroscopy, and X-ray fluorescence spectrometry.

    PubMed

    Suzuki, Edward M

    2014-03-01

    Chrome Yellow (PbCrO4 ·xPbSO4 ) was a common pigment in U.S. automobile OEM finishes for more than three decades, but in the early 1990s its use was discontinued. One of its main replacements was Bismuth Vanadate (BiVO4 ·nBi2 MoO6 , n = 0-2), which was commercially introduced in 1985, as this inorganic pigment also produces a very bright hue and has excellent outdoor durability. This paper describes the in situ identification of Bismuth Vanadate in automotive finishes using FT-IR and dispersive Raman spectroscopy and XRF spectrometry. Some differentiation of commercial formulations of this pigment is possible based on far-infrared absorptions, Raman data, and elemental analysis. The spectral differences arise from the presence or absence of molybdenum, the use of two crystal polymorphs of BiVO4 , and differences in pigment stabilizers. Bismuth Vanadate is usually not used alone, and it is typically found with Isoindoline Yellow, hydrous ferric oxide, rutile, Isoindolinone Yellow 3R, or various combinations of these. PMID:24261821

  5. An Introductory Infrared Spectroscopy Experiment.

    ERIC Educational Resources Information Center

    Hess, Kenneth R.; Smith, Wendy D.; Thomsen, Marcus W.; Yoder, Claude H.

    1995-01-01

    Describes a project designed to introduce infrared spectroscopy as a structure-determination technique. Students are introduced to infrared spectroscopy fundamentals then try to determine the identity of an unknown liquid from its infrared spectrum and molecular weight. The project demonstrates that only rarely can the identity of even simple…

  6. Applications of Raman spectroscopy in life science

    NASA Astrophysics Data System (ADS)

    Martin, Airton A.; T. Soto, Cláudio A.; Ali, Syed M.; Neto, Lázaro P. M.; Canevari, Renata A.; Pereira, Liliane; Fávero, Priscila P.

    2015-06-01

    Raman spectroscopy has been applied to the analysis of biological samples for the last 12 years providing detection of changes occurring at the molecular level during the pathological transformation of the tissue. The potential use of this technology in cancer diagnosis has shown encouraging results for the in vivo, real-time and minimally invasive diagnosis. Confocal Raman technics has also been successfully applied in the analysis of skin aging process providing new insights in this field. In this paper it is presented the latest biomedical applications of Raman spectroscopy in our laboratory. It is shown that Raman spectroscopy (RS) has been used for biochemical and molecular characterization of thyroid tissue by micro-Raman spectroscopy and gene expression analysis. This study aimed to improve the discrimination between different thyroid pathologies by Raman analysis. A total of 35 thyroid tissues samples including normal tissue (n=10), goiter (n=10), papillary (n=10) and follicular carcinomas (n=5) were analyzed. The confocal Raman spectroscopy allowed a maximum discrimination of 91.1% between normal and tumor tissues, 84.8% between benign and malignant pathologies and 84.6% among carcinomas analyzed. It will be also report the application of in vivo confocal Raman spectroscopy as an important sensor for detecting advanced glycation products (AGEs) on human skin.

  7. NIR-FT/RAMAN SPECTROSCOPY FOR NUTRITIONAL CLASSIFICATION OF CEREAL FOODS

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The classification of cereals using near-infrared Fourier transform Raman (NIR-FT/Raman) spectroscopy was accomplished. A total of 120 cereal based food samples were prepared and ground. Samples were scanned on a Nicolet Raman instrument with a 1064 nm (NIR) excitation laser using 500mW of power and...

  8. Proximal and point detection of contaminated surfaces using Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Guicheteau, Jason A.; Christesen, Steven D.; Tripathi, Ashish; Emmons, Erik D.; Wilcox, Phillip G.; Emge, Darren K.; Pardoe, Ian J.; Fountain, Augustus W., III

    2011-11-01

    We are actively investigating the use of Raman spectroscopy for proximal standoff detection of chemicals and explosive materials on surfaces. These studies include Raman Chemical Imaging of contaminated fingerprints for forensic attribution and the assessments of commercial handheld or portable Raman instruments operating with near-infrared (IR) as well as ultraviolet (UV) laser excitation specifically developed for on-the-move reconnaissance of chemical contamination. As part of these efforts, we have measured the Raman cross sections of chemical agents, toxic industrial chemicals, and explosives from the UV to NIR. We have also measured and modeled the effect interrogation angle has on the Raman return from droplets on man-made surfaces. Realistic droplet distributions have been modeled and tested against variations in surface scan patterns and laser spot size for determining the optimum scan characteristics for detection of relevant surface contamination.

  9. Raman spectroscopy: the gateway into tomorrow's virology

    PubMed Central

    Lambert, Phelps J; Whitman, Audy G; Dyson, Ossie F; Akula, Shaw M

    2006-01-01

    In the molecular world, researchers act as detectives working hard to unravel the mysteries surrounding cells. One of the researchers' greatest tools in this endeavor has been Raman spectroscopy. Raman spectroscopy is a spectroscopic technique that measures the unique Raman spectra for every type of biological molecule. As such, Raman spectroscopy has the potential to provide scientists with a library of spectra that can be used to unravel the makeup of an unknown molecule. However, this technique is limited in that it is not able to manipulate particular structures without disturbing their unique environment. Recently, a novel technology that combines Raman spectroscopy with optical tweezers, termed Raman tweezers, evades this problem due to its ability to manipulate a sample without physical contact. As such, Raman tweezers has the potential to become an incredibly effective diagnostic tool for differentially distinguishing tissue, and therefore holds great promise in the field of virology for distinguishing between various virally infected cells. This review provides an introduction for a virologist into the world of spectroscopy and explores many of the potential applications of Raman tweezers in virology. PMID:16805914

  10. Raman spectroscopy: the gateway into tomorrow's virology.

    PubMed

    Lambert, Phelps J; Whitman, Audy G; Dyson, Ossie F; Akula, Shaw M

    2006-01-01

    In the molecular world, researchers act as detectives working hard to unravel the mysteries surrounding cells. One of the researchers' greatest tools in this endeavor has been Raman spectroscopy. Raman spectroscopy is a spectroscopic technique that measures the unique Raman spectra for every type of biological molecule. As such, Raman spectroscopy has the potential to provide scientists with a library of spectra that can be used to unravel the makeup of an unknown molecule. However, this technique is limited in that it is not able to manipulate particular structures without disturbing their unique environment. Recently, a novel technology that combines Raman spectroscopy with optical tweezers, termed Raman tweezers, evades this problem due to its ability to manipulate a sample without physical contact. As such, Raman tweezers has the potential to become an incredibly effective diagnostic tool for differentially distinguishing tissue, and therefore holds great promise in the field of virology for distinguishing between various virally infected cells. This review provides an introduction for a virologist into the world of spectroscopy and explores many of the potential applications of Raman tweezers in virology. PMID:16805914

  11. Study of virus by Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Moor, K.; Kitamura, H.; Hashimoto, K.; Sawa, M.; Andriana, B. B.; Ohtani, K.; Yagura, T.; Sato, H.

    2013-02-01

    Problem of viruses is very actual for nowadays. Some viruses, which are responsible for human of all tumors, are about 15 %. Main purposes this study, early detection virus in live cell without labeling and in the real time by Raman spectroscopy. Micro Raman spectroscopy (mRs) is a technique that uses a Raman spectrometer to measure the spectra of microscopic samples. According to the Raman spectroscopy, it becomes possible to study the metabolites of a live cultured cell without labeling. We used mRs to detect the virus via HEK 293 cell line-infected adenovirus. We obtained raman specters of lives cells with viruses in 24 hours and 7 days after the infection. As the result, there is some biochemical changing after the treatment of cell with virus. One of biochemical alteration is at 1081 cm-1. For the clarification result, we use confocal fluorescent microscopy and transmission electron microscopy (TEM).

  12. Raman and infrared spectroscopic study of kamphaugite-(Y)

    NASA Astrophysics Data System (ADS)

    Frost, Ray L.; López, Andrés; Scholz, Ricardo

    2015-05-01

    We have studied the carbonate mineral kamphaugite-(Y)(CaY(CO3)2(OH)·H2O), a mineral which contains yttrium and specific rare earth elements. Chemical analysis shows the presence of Ca, Y and C. Back scattering SEM appears to indicate a single pure phase. The vibrational spectroscopy of kamphaugite-(Y) was obtained using a combination of Raman and infrared spectroscopy. Two distinct Raman bands observed at 1078 and 1088 cm-1 provide evidence for the non-equivalence of the carbonate anion in the kamphaugite-(Y) structure. Such a concept is supported by the number of bands assigned to the carbonate antisymmetric stretching mode. Multiple bands in the ν4 region offers further support for the non-equivalence of carbonate anions in the structure. Vibrational spectroscopy enables aspects of the structure of the mineral kamphaugite-(Y) to be assessed.

  13. Raman and infrared spectroscopic study of kamphaugite-(Y).

    PubMed

    Frost, Ray L; López, Andrés; Scholz, Ricardo

    2015-05-15

    We have studied the carbonate mineral kamphaugite-(Y)(CaY(CO3)2(OH)·H2O), a mineral which contains yttrium and specific rare earth elements. Chemical analysis shows the presence of Ca, Y and C. Back scattering SEM appears to indicate a single pure phase. The vibrational spectroscopy of kamphaugite-(Y) was obtained using a combination of Raman and infrared spectroscopy. Two distinct Raman bands observed at 1078 and 1088cm(-1) provide evidence for the non-equivalence of the carbonate anion in the kamphaugite-(Y) structure. Such a concept is supported by the number of bands assigned to the carbonate antisymmetric stretching mode. Multiple bands in the ν4 region offers further support for the non-equivalence of carbonate anions in the structure. Vibrational spectroscopy enables aspects of the structure of the mineral kamphaugite-(Y) to be assessed. PMID:25710116

  14. Emerging Dental Applications of Raman Spectroscopy

    NASA Astrophysics Data System (ADS)

    Choo-Smith, Lin-P'ing; Hewko, Mark; Sowa, Michael G.

    Until recently, the application of Raman spectroscopy to investigate dental tissues has primarily focused on using microspectroscopy to characterize dentin and enamel structures as well as to understand the adhesive interface of various resin and bonding agents used in restorative procedures. With the advent of improved laser, imaging/mapping and fibre optic technologies, the applications have expanded to investigate various biomedical problems ranging from oral cancer, bacterial identification and early dental caries detection. The overall aim of these applications is to develop Raman spectroscopy into a tool for use in the dental clinic. This chapter presents the recent dental applications of Raman spectroscopy as well as discusses the potential, strengths and limitations of the technology in comparison with alternative techniques. In addition, a discussion and rationale about combining Raman spectroscopy with other optical techniques will be included.

  15. Micro-mirror arrays for Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Duncan, W. M.

    2015-03-01

    In this research we study Raman and fluorescence spectroscopies as non-destructive and noninvasive methods for probing biological material and "living systems." Particularly for a living material any probe need be non-destructive and non-invasive, as well as provide real time measurement information and be cost effective to be generally useful. Over the past few years the components needed to measure weak and complex processes such as Raman scattering have evolved substantially with the ready availability of lasers, dichroic filters, low noise and sensitive detectors, digitizers and signal processors. A Raman spectrum consists of a wavelength or frequency spectrum that corresponds to the inelastic (Raman) photon signal that results from irradiating a "Raman active" material. Raman irradiation of a material usually and generally uses a single frequency laser. The Raman fingerprint spectrum that results from a Raman interaction can be determined from the frequencies scattered and received by an appropriate detector. Spectra are usually "digitized" and numerically matched to a reference sample or reference material spectra in performing an analysis. Fortunately today with the many "commercial off-the-shelf" components that are available, weak intensity effects such as Raman and fluorescence spectroscopy can be used for a number of analysis applications. One of the experimental limitations in Raman measurement is the spectrometer itself. The spectrometer is the section of the system that either by interference plus detection or by dispersion plus detection that "signal" amplitude versus energy/frequency signals are measured. Particularly in Raman spectroscopy, optical signals carrying desired "information" about the analyte are extraordinarily weak and require special considerations when measuring. We will discuss here the use of compact spectrometers and a micro-mirror array system (used is the digital micro-mirror device (DMD) supplied by the DLP® Products group of Texas Instruments Incorporated) for analyzing dispersed light as needed in Raman and fluorescent applications.

  16. Assessment of bone healing on tibial fractures treated with wire osteosynthesis associated or not with infrared laser light and biphasic ceramic bone graft (HATCP) and guided bone regeneration (GBR): Raman spectroscopy study

    NASA Astrophysics Data System (ADS)

    Bastos de Carvalho, Fabíola; Aciole, Gilberth Tadeu S.; Aciole, Jouber Mateus S.; Silveira, Landulfo, Jr.; Nunes dos Santos, Jean; Pinheiro, Antônio L. B.

    2011-03-01

    The aim of this study was to evaluate, through Raman spectroscopy, the repair of complete tibial fracture in rabbits fixed with wire osteosynthesis - WO, treated or not with infrared laser light (λ 780nm, 50mW, CW) associated or not to the use of HATCP and GBR. Surgical fractures were created under general anesthesia (Ketamine 0.4ml/Kg IP and Xilazine 0.2ml/Kg IP), on the tibia of 15 rabbits that were divided into 5 groups and maintained on individual cages, at day/night cycle, fed with solid laboratory pelted diet and had water ad libidum. On groups II, III, IV and V the fracture was fixed with WO. Animals of groups III and V were grafted with hydroxyapatite + GBR technique. Animals of groups IV and V were irradiated at every other day during two weeks (16J/cm2, 4 x 4J/cm2). Observation time was that of 30 days. After animal death the specimens were kept in liquid nitrogen for further analysis by Raman spectroscopy. Raman spectroscopy showed significant differences between groups (p<0.001). It is concluded that IR laser light was able to accelerate fracture healing and the association with HATCP and GBR resulted on increased deposition of calcium hydroxyapatite.

  17. Raman, infrared and near-infrared spectroscopic characterization of the herderite-hydroxylherderite mineral series

    NASA Astrophysics Data System (ADS)

    Frost, Ray L.; Scholz, Ricardo; López, Andrés; Xi, Yunfei; Queiroz, Camila de Siqueira; Belotti, Fernanda M.; Filho, Mauro Cândido

    2014-01-01

    Natural single-crystal specimens of the herderite-hydroxylherderite series from Brazil, with general formula CaBePO4(F,OH), were investigated by electron microprobe, Raman, infrared and near-infrared spectroscopies. The minerals occur as secondary products in granitic pegmatites. Herderite and hydroxylherderite minerals show extensive solid solution formation. The Raman spectra of hydroxylherderite are characterized by bands at around 985 and 998 cm-1, assigned to ν1 symmetric stretching mode of the HOPO33- and PO43- units. Raman bands at around 1085, 1128 and 1138 cm-1 are attributed to both the HOP and PO antisymmetric stretching vibrations. The set of Raman bands observed at 563, 568, 577, 598, 616 and 633 cm-1 are assigned to the ν4 out of plane bending modes of the PO4 and H2PO4 units. The OH Raman stretching vibrations of hydroxylherderite were observed ranging from 3626 cm-1 to 3609 cm-1. The infrared stretching vibrations of hydroxylherderites were observed between 3606 cm-1 and 3599 cm-1. By using a Libowitzky type function, hydrogen bond distances based upon the OH stretching bands were calculated. Characteristic NIR bands at around 6961 and 7054 cm-1 were assigned to the first overtone of the fundamental, whilst NIR bands at 10,194 and 10,329 cm-1 are assigned to the second overtone of the fundamental OH stretching vibration. Insight into the structure of the herderite-hydroxylherderite series is assessed by vibrational spectroscopy.

  18. Tunable infrared source employing Raman mixing

    DOEpatents

    Byer, Robert L.; Herbst, Richard L.

    1980-01-01

    A tunable source of infrared radiation is obtained by irradiating an assemblage of Raman active gaseous atoms or molecules with a high intensity pumping beam of coherent radiation at a pump frequency .omega..sub.p to stimulate the generation of Stokes wave energy at a Stokes frequency .omega..sub.s and to stimulate the Raman resonant mode at the Raman mode frequency .omega..sub.R within the irradiated assemblage where the pump frequency .omega..sub.p minus the Stokes frequency .omega..sub.s is equal to the Raman mode frequency .omega..sub.R. The stimulated assemblage is irradiated with a tunable source of coherent radiation at a frequency .omega..sub.i to generate the output infrared radiation of the frequency .omega..sub.0 which is related to the Raman mode frequency .omega..sub.R and the input wave .omega..sub.i by the relation .omega..sub.0 =.omega..sub.i .+-..omega..sub.R. In one embodiment the interaction between the pump wave energy .omega..sub.p and the tunable input wave energy .omega..sub.i is collinear and the ratio of the phase velocity mismatch factor .DELTA.k to the electric field exponential gain coefficient T is within the range of 0.1 to 5. In another embodiment the pump wave energy .omega..sub.p and the tunable input wave energy .omega..sub.i have velocity vectors k.sub.p and k.sub.i which cross at an angle to each other to compensate for phase velocity mismatches in the medium. In another embodiment, the Stokes wave energy .omega..sub.s is generated by pump energy .omega..sub.p in a first Raman cell and .omega..sub.s, .omega..sub.i and .omega..sub.p are combined in a second Raman mixing cell to produce the output at .omega..sub.i.

  19. Occlusal caries detection using polarized Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Ionita, I.; Bulou, A.

    2008-02-01

    The tooth enamel, because of its hydroxyapatite composition, must present a Raman spectrum with strong polarization anisotropy. Carious lesions of the enamel will produce an alteration of local symmetry and will increase much more scattering of light. This will reduce the anisotropy of the Raman spectra. Because of the difference between high sensitivity to polarization of the 959 cm -1 Raman peak in sound enamel and low sensitivity in carried enamel, Raman polarized spectroscopy could be a useful method to early detect teeth caries.

  20. Prospects of Mid Infrared Silicon Raman Laser

    NASA Astrophysics Data System (ADS)

    Jalali, Bahram

    2006-03-01

    Mid wave infrared (MWIR) lasers in the wavelength range of 2-5?m form an important tool for free space communications, bio-chemical detection and certain medical applications. Most organic chemicals and biological agents have unique signatures in the MWIR and can be detected using these lasers. The strong water absorption peak at 2.9?m renders such a laser attractive for surgery and dentistry. Solid state lasers comprising OPO-based nonlinear frequency converters and Raman lasers have been the popular choice for these applications. However, the low damage threshold, poor thermal conductivity and high cost limit the commercial availability of these sources. The recent demonstration of the first silicon Raman laser in 2004 combined with excellent transmission of silicon in the mid-IR suggests that silicon should be considered as a MWIR Raman crystal. In the near IR, where current silicon Raman lasers operate, free carriers that are generated by two photon absorption (TPA) create severe losses. TPA vanishes in the MWIR regime (? > 2.25?m), hence eliminating the main problem with silicon Raman lasers. This combined with (i) the unsurpassed quality of commercial silicon crystals, (ii) the low cost and wide availability of the material, (iii) extremely high optical damage threshold of 1-4 GW/cm2 (depending on the crystal resistivity), and (iv) excellent thermal conductivity renders silicon a very attractive Raman crystal. Moreover, integrated waveguide and resonator technologies can lead to device miniaturization. This talk discusses the MWIR silicon laser and its applications.

  1. Raman spectroscopy and polarization: Selected case studies

    NASA Astrophysics Data System (ADS)

    Ossikovski, Razvigor; Picardi, Gennaro; Ndong, Gérald; Chaigneau, Marc

    2012-10-01

    We show, through several selected case studies, the potential benefits that can be obtained by controlling the polarization states of the exciting and scattered radiations in a Raman scattering experiment. When coupled with polarization control, Raman spectroscopy is thus capable of providing extra information on the structural properties of the materials under investigation. The experimental examples presented in this work are taken from the area of both conventional, i.e., far-field, as well as from near-field Raman spectroscopy. They cover topics such as the stress tensor measurement in strained semiconductor structures, the vibration mode assignment in pentacene thin films and the Raman scattering tensor determination from near-field measurements on azobenzene monolayers. The basic theory necessary for modelling the far- and near-field polarized Raman responses is also given and the model efficiency is illustrated on the experimental data.

  2. Applications of Raman spectroscopy to gemology.

    PubMed

    Bersani, Danilo; Lottici, Pier Paolo

    2010-08-01

    Being nondestructive and requiring short measurement times, a low amount of material, and no sample preparation, Raman spectroscopy is used for routine investigation in the study of gemstone inclusions and treatments and for the characterization of mounted gems. In this work, a review of the use of laboratory Raman and micro-Raman spectrometers and of portable Raman systems in the gemology field is given, focusing on gem identification and on the evaluation of the composition, provenance, and genesis of gems. Many examples are shown of the use of Raman spectroscopy as a tool for the identification of imitations, synthetic gems, and enhancement treatments in natural gemstones. Some recent developments are described, with particular attention being given to the semiprecious stone jade and to two important organic materials used in jewelry, i.e., pearls and corals. PMID:20419294

  3. Scanning angle Raman spectroscopy: Investigation of Raman scatter enhancement techniques for chemical analysis

    SciTech Connect

    Meyer, Matthew W.

    2013-03-14

    This thesis outlines advancements in Raman scatter enhancement techniques by applying evanescent fields, standing-waves (waveguides) and surface enhancements to increase the generated mean square electric field, which is directly related to the intensity of Raman scattering. These techniques are accomplished by employing scanning angle Raman spectroscopy and surface enhanced Raman spectroscopy. A 1064 nm multichannel Raman spectrometer is discussed for chemical analysis of lignin. Extending dispersive multichannel Raman spectroscopy to 1064 nm reduces the fluorescence interference that can mask the weaker Raman scattering. Overall, these techniques help address the major obstacles in Raman spectroscopy for chemical analysis, which include the inherently weak Raman cross section and susceptibility to fluorescence interference.

  4. Raman spectroscopy at the tritium laboratory Karlsruhe

    SciTech Connect

    Schloesser, M.; Bornschein, B.; Fischer, S.; Kassel, F.; Rupp, S.; Sturm, M.; James, T.M.; Telle, H.H.

    2015-03-15

    Raman spectroscopy is employed successfully for analysis of hydrogen isotopologues at the Tritium Laboratory Karlsruhe (TLK). Raman spectroscopy is based on the inelastic scattering of photons off molecules. Energy is transferred to the molecules as rotational/vibrational excitation being characteristic for each type of molecule. Thus, qualitative analysis is possible from the Raman shifted light, while quantitative information can be obtained from the signal intensities. After years of research and development, the technique is now well-advanced providing fast (< 10 s), precise (< 0.1%) and true (< 3%) compositional analysis of gas mixtures of hydrogen isotopologues. In this paper, we summarize the recent achievements in the further development on this technique, and the various applications for which it is used at TLK. Raman spectroscopy has evolved as a versatile, highly accurate key method for quantitative analysis complementing the port-folio of analytic techniques at the TLK.

  5. Ungrouped achondrite NWA 7325: Infrared and Raman study of a potential sample from Mercury

    NASA Astrophysics Data System (ADS)

    Morlok, A.; Weber, I.; Ahmedi, M.; Bischoff, A.; Hiesinger, H.; Helbert, J.

    2013-09-01

    We analyzed the ungrouped achondrite NWA 7325 using Raman and FTIR spectroscopy in order to characterize the main mineralogy, and to provide infrared data for remote sensing purposes. Both Raman and FTIR results show a mineralogy dominated by anorthitic feldspar and diopside.

  6. Infrared spectroscopy with visible light

    NASA Astrophysics Data System (ADS)

    Kalashnikov, Dmitry A.; Paterova, Anna V.; Kulik, Sergei P.; Krivitsky, Leonid A.

    2016-02-01

    Spectral measurements in the infrared optical range provide unique fingerprints of materials, which are useful for material analysis, environmental sensing and health diagnostics. Current infrared spectroscopy techniques require the use of optical equipment suited for operation in the infrared range, components of which face challenges of inferior performance and high cost. Here, we develop a technique that allows spectral measurements in the infrared range using visible-spectral-range components. The technique is based on nonlinear interference of infrared and visible photons, produced via spontaneous parametric down conversion. The intensity interference pattern for a visible photon depends on the phase of an infrared photon travelling through a medium. This allows the absorption coefficient and refractive index of the medium in the infrared range to be determined from the measurements of visible photons. The technique can substitute and/or complement conventional infrared spectroscopy and refractometry techniques, as it uses well-developed components for the visible range.

  7. Using Raman spectroscopy to characterize biological materials.

    PubMed

    Butler, Holly J; Ashton, Lorna; Bird, Benjamin; Cinque, Gianfelice; Curtis, Kelly; Dorney, Jennifer; Esmonde-White, Karen; Fullwood, Nigel J; Gardner, Benjamin; Martin-Hirsch, Pierre L; Walsh, Michael J; McAinsh, Martin R; Stone, Nicholas; Martin, Francis L

    2016-04-01

    Raman spectroscopy can be used to measure the chemical composition of a sample, which can in turn be used to extract biological information. Many materials have characteristic Raman spectra, which means that Raman spectroscopy has proven to be an effective analytical approach in geology, semiconductor, materials and polymer science fields. The application of Raman spectroscopy and microscopy within biology is rapidly increasing because it can provide chemical and compositional information, but it does not typically suffer from interference from water molecules. Analysis does not conventionally require extensive sample preparation; biochemical and structural information can usually be obtained without labeling. In this protocol, we aim to standardize and bring together multiple experimental approaches from key leaders in the field for obtaining Raman spectra using a microspectrometer. As examples of the range of biological samples that can be analyzed, we provide instructions for acquiring Raman spectra, maps and images for fresh plant tissue, formalin-fixed and fresh frozen mammalian tissue, fixed cells and biofluids. We explore a robust approach for sample preparation, instrumentation, acquisition parameters and data processing. By using this approach, we expect that a typical Raman experiment can be performed by a nonspecialist user to generate high-quality data for biological materials analysis. PMID:26963630

  8. Assessment of ex-vivo and in-vivo near-infrared Raman spectroscopy for the classification of dysplasia within Barrett's esophagus

    NASA Astrophysics Data System (ADS)

    Shim, Martin G.; Wong Kee Song, Louis-Michel; Marcon, Norman E.; Hassaram, Shirley; Wilson, Brian C.

    2000-05-01

    The purpose of this study is to assess if Raman spectroscopy can classify dysplastic (DYS) and early neoplastic lesions within Barrett's esophagus (BE). In BE, the normal squamous epithelium (SQ) lining the esophagus is replaced by columnar epithelium. These patients have a 30-125 fold excess risk of developing adenocarcinoma. Raman spectroscopy may provide diagnostic information so that tissue transformation may be detected at an early stage and improve the patient's prognosis. Ex vivo measurements were carried out initially on biopsy samples obtained from BE patients undergoing routine endoscopic and biopsy surveillance. Differences were noted in the spectral regions 1200-1350 cm-1 and 1550-1640 cm-1 when comparing different histopathologic grades. Principal component analysis of the spectra led to good separation between SE and BE but not between BE and DYS. Improved results were obtained using a probabilistic artificial neural network, with a resultant sensitivity and specificity of 77 percent and 93 percent in differentiating SQ/BE from dysplasia, respectively. Recently, in vivo endoscopic measurements have been performed. These preliminary results indicate that RS in combination with endoscopy may be a useful technique to screen BE patients for dysplastic/early neoplastic lesions.

  9. Recent developments in optofluidic-assisted Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Mak, Jacky S. W.; Rutledge, Steve A.; Abu-Ghazalah, Rashid M.; Eftekhari, Fatemeh; Irizar, Juan; Tam, Natalie C. M.; Zheng, Gang; Helmy, Amr S.

    2013-01-01

    This paper reviews and compares the different optofluidic techniques for enhancing the retrieved Raman signal in liquids with a focus on aqueous solutions. Recent progress in characterizing different nanostructures and biological molecules utilizing optofluidic fibers such as photonic crystal fibers (PCFs) in Raman spectroscopy are discussed. Techniques and applications to combine surface enhanced Raman spectroscopy (SERS) with optofluidic-assisted Raman spectroscopy are further reviewed. Finally, challenges and future opportunities to advance Raman spectroscopy combined with optofluidics are presented.

  10. Transmission fourier transform Raman spectroscopy of pharmaceutical tablet cores.

    PubMed

    Pelletier, Michael J; Larkin, Peter; Santangelo, Matthew

    2012-04-01

    Transmission Fourier transform (FT) Raman spectroscopy of pharmaceutical tablet cores is demonstrated using traditional, unmodified commercial instrumentation. The benefits of improved precision over backscattering Raman spectroscopy due to increased sample volume are demonstrated. Self-absorption effects on analyte band ratios and sample probe volume are apparent, however. A survey of near-infrared (NIR) absorption spectra in the FT-Raman spectral range (approximately 0 to 3500 wavenumber shift from 1064 nm, or 1064 to 1700 nm) of molecules with a wide range of NIR-active functional groups shows that although absorption at the laser wavelength (1064 nm) is relatively small, some regions of the Raman spectrum coincide with NIR absorbances of 0.5 per cm or greater. Fortunately, the pharmaceutically important regions of the Raman shift spectrum from 0 to 600 cm(-1) and from 1400 to 1900 cm(-1) exhibit low self-absorption for most organic materials. A statistical analysis of transmission FT-Raman noise in spectra collected from different regions of a pharmaceutical tablet provides insight into both spectral distortion and reduced sampling volume caused by self-absorption. PMID:22449328

  11. Multiplex coherent raman spectroscopy detector and method

    DOEpatents

    Chen, Peter; Joyner, Candace C.; Patrick, Sheena T.; Guyer, Dean R.

    2004-06-08

    A multiplex coherent Raman spectrometer (10) and spectroscopy method rapidly detects and identifies individual components of a chemical mixture separated by a separation technique, such as gas chromatography. The spectrometer (10) and method accurately identify a variety of compounds because they produce the entire gas phase vibrational Raman spectrum of the unknown gas. This is accomplished by tilting a Raman cell (20) to produce a high-intensity, backward-stimulated, coherent Raman beam of 683 nm, which drives a degenerate optical parametric oscillator (28) to produce a broadband beam of 1100-1700 nm covering a range of more than 3000 wavenumber. This broadband beam is combined with a narrowband beam of 532 nm having a bandwidth of 0.003 wavenumbers and focused into a heated windowless cell (38) that receives gases separated by a gas chromatograph (40). The Raman radiation scattered from these gases is filtered and sent to a monochromator (50) with multichannel detection.

  12. Multiplex coherent raman spectroscopy detector and method

    NASA Technical Reports Server (NTRS)

    Chen, Peter (Inventor); Joyner, Candace C. (Inventor); Patrick, Sheena T. (Inventor); Guyer, Dean R. (Inventor)

    2004-01-01

    A multiplex coherent Raman spectrometer (10) and spectroscopy method rapidly detects and identifies individual components of a chemical mixture separated by a separation technique, such as gas chromatography. The spectrometer (10) and method accurately identify a variety of compounds because they produce the entire gas phase vibrational Raman spectrum of the unknown gas. This is accomplished by tilting a Raman cell (20) to produce a high-intensity, backward-stimulated, coherent Raman beam of 683 nm, which drives a degenerate optical parametric oscillator (28) to produce a broadband beam of 1100-1700 nm covering a range of more than 3000 wavenumber. This broadband beam is combined with a narrowband beam of 532 nm having a bandwidth of 0.003 wavenumbers and focused into a heated windowless cell (38) that receives gases separated by a gas chromatograph (40). The Raman radiation scattered from these gases is filtered and sent to a monochromator (50) with multichannel detection.

  13. Near-infrared spectroscopy of natural alunites

    NASA Astrophysics Data System (ADS)

    Frost, Ray L.; Wain, Daria L.

    2008-11-01

    Near-infrared spectroscopy (NIR) has been used to analyse alunites of formula K(Al 3+) 6(SO 4) 4(OH) 12. Whilst the spectra of the alunites shows a common pattern differences in the spectra are observed which enable the minerals to be distinguished. These differences are attributed to subtle variations in alunite composition. The NIR bands in the 6300-7000 cm -1 region are attributed to the first fundamental overtone of both the infrared and Raman hydroxyl stretching vibrations. A set of bands are observed in the 4700-5500 cm -1 region which are assigned to combination bands of the hydroxyl stretching and deformation vibrations. NIR spectroscopy has the ability to distinguish between the alunite minerals even when the formula of the minerals is closely related. The NIR spectroscopic technique has great potential as a mineral exploratory tool on planets and in particular Mars.

  14. Raman and multichannel Raman spectroscopy of biological systems

    NASA Astrophysics Data System (ADS)

    Bertoluzza, Alessandro; Caramazza, R.; Fagnano, C.

    1991-05-01

    Raman and multichannel Raman spectroscopy are molecular techniques able to monitor the bulk and surface structure of a biomaterial, in a non destructive and non invasive way, giving therefore useful information on physical and chemical aspects of biocompatibility. The same techniques can also be adequately used for the characterization of the biomaterial-host tissue interface, hence providing structural information on the biochemical aspect of biocompatibility. Moreover, multichannel Raman spectroscopy can also determine "in vivo" and "in situ" the bulk and surface structure of a biomaterial and the molecular interactions between biomaterials and tissues. Useful information at a molecular level on the biomaterial-tissue system can so be deduced. In particular, the application of traditional Paman spectroscopy to bioactive glasses (glasses derived from Hench's bioglass and meta and oligophosphates of calcium by themselves and with the addition of sodium and aluminium) useful in orthopedics and the application to hydrophobic (PMMA) and hydrophilic (PHEMA and PVP) organic polymers useful in ophthalmology are shown. Instead the applications of multichannel Paman spectroscopy are elucidated in the case of intraocular lenses (lOLs) based on PMMA and contact lenses (CLs) based on hydrophi I ic polymers.

  15. Coherent Raman spectroscopy for supersonic flow measurments

    NASA Technical Reports Server (NTRS)

    She, C. Y.

    1986-01-01

    In collaboration with NASA/Langley Research Center, a truly nonintrusive and nonseeding method for measuring supersonic molecular flow parameters was proposed and developed at Colorado State University. The feasibility of this Raman Doppler Velocimetry (RDV), currently operated in a scanning mode, was demonstrated not only in a laboratory environment at Colorado State University, but also in a major wind tunnel at NASA/Langley Research Center. The research progress of the RDV development is summarized. In addition, methods of coherent Rayleigh-Brillouin spectroscopy and single-pulse coherent Raman spectroscopy are investigated, respectively, for measurements of high-pressure and turbulent flows.

  16. Infrared spectroscopy of comets

    NASA Technical Reports Server (NTRS)

    Disanti, Michael A.; Mumma, M. J.; Hoban, S. M.; Reuter, D.; Espenak, F.; Storrs, A. D.; Lacy, J.; Parmar, R.; Joyce, R.

    1990-01-01

    An observational search for cometary parent molecules using infrared spectroscopy was conducted in the 1 to 5 micron region. The investigation involved two different observing programs, one at moderate spectral resolution and one at fairly high resolution. The lower resolution was used to study cometary spectra in the vicinity of 3.5 micron at wavelength/change in wavelength is approximately or equal to 10(exp 3). Comets P/Brorsen-Metcalf (1989o), Okazaki-Levy-Rudenko (1989r), and Austin (1990c1) were observed with the Cryogenic Spectrometer (CRSP) at Kitt Peak. The detector incorporated an InSb array with 58 spatial elements, each 2.7 min on the sky, and 62 spectral channels per spatial element. An, as yet, unidentified feature was detected at approximately 3.52 micron in Comet Austin (on 1990 May 4, 5, and 6). The feature is possibly present in P/Brorsen-Metcalf (observed on 1989 August 23 and 25), as well. Comet Okazaki-Levy-Rudenko exhibited continuum emission only in this spectral region at the time of the observations (1989 November 14 and 16). The data are presented, and the relationship between the 3.52 micron feature and cometary activity (e.g., water production rate, visibility of the 3.4 micron emission feature) are discussed. The high resolution program probed comet Austin in the 4.8 micron region. These observations were used to search for emission lines comprising the (1-0) vibration-rotation band of the ground electronic state of CO. Retrieval of the lines allows a probe of the population distribution of levels J' = 1 through 4 of the excited (v' = 1) vibrational state within the ground electronic state of CO. Knowledge of this distribution can be used to constrain the rotational temperature. Preliminary analysis suggests the P3 line was present UT May 16 at roughly the 5 sigma level. Results concerning the existence of other lines, and physical conditions inferred therefrom are discussed.

  17. Observability of localized magnetoplasmons in quantum dots: Scrutinizing the eligibility of far-infrared, Raman, and electron-energy-loss spectroscopies

    NASA Astrophysics Data System (ADS)

    Kushwaha, Manvir S.

    2016-03-01

    We investigate a one-component, quasi-zero dimensional, quantum plasma exposed to a parabolic potential and an applied magnetic field in the symmetric gauge. If the size of such a system as can be realized in the semiconducting quantum dots is on the order of the de-Broglie wavelength, the electronic and optical properties become highly tunable. Then the quantum size effects challenge the observation of many-particle phenomena such as the magneto-optical absorption, Raman intensity, and electron energy-loss spectrum. An exact analytical solution of the problem leads us to infer that these many-particle phenomena are, in fact, dictated by the generalized Kohn's theorem (GKT) in the long-wavelength limit. Maneuvering the confinement and/or the magnetic field furnishes the resonance energies capable of being explored with the FIR, Raman, and/or electron-energy-loss spectroscopy. This implies that either of these probes is competent in observing the localized magnetoplasmons in the system. As an application of the rigorous analytical diagnosis of the system, we have presented various pertinent single-particle, such as Fock-Darwin spectrum, Fermi energy, zigzag excitation spectrum, and magneto-optical transitions, and the many-particle phenomena, such as magneto-optical absorption, Raman intensity, and electron energy-loss probability. In the latter, the energy position of the resonance peaks is observed to be independent of the electron-electron interactions and hence of the number of electrons in the quantum dot in compliance with the GKT. It is found that both confinement potential and magnetic field play a decisive role in influencing the aforementioned many-particle phenomena. Specifically, increasing (decreasing) the strength of the confining potential is found to be analogous to shrinking (expanding) the size of the quantum dots and results into a blue (red) shift in the respective spectra. Intensifying the magnetic field has two-fold effects in the resonance spectra associated with all three spectroscopies considered here: the lower resonance peak observes a red shift, whereas the higher one experiences a blue shift. This is a unique and intriguing behavior observed in the quantum dots with complete confinement. A deeper insight into the physics of the quantum dots is paving the way for their implementation in such diverse fields as quantum computing and medical imaging.

  18. High fidelity nanohole enhanced Raman spectroscopy.

    SciTech Connect

    Bahns, J. T.; Guo, Q.; Gray, S. K.; Jaeger, H. M.; Chen, L.; Montgomery, J. M.; Univ. of Chicago

    2009-01-01

    Surface enhanced Raman spectroscopy (SERS) is a sensitive technique that can even detect single molecules. However, in many SERS applications, the strongly inhomogeneous distribution of intense local fields makes it very difficult for a quantitive assessment of the fidelity, or reproducibility of the signal, which limits the application of SERS. Herein, we report the development of exceptionally high-fidelity hole-enhanced Raman spectroscopy (HERS) from ordered, 2D hexagonal nanohole arrays. We take the fidelity f to be a measure of the percent deviation of the Raman peaks from measurement to measurement. Overall, area averaged fidelities for 12 gold array samples ranged from f {approx} 2-15% for HERS using aqueous R6G molecules. Furthermore, intensity modulations of the enhanced Raman spectra were measured for the first time as a function of polarization angle. The best of these measurements, which focus on static laser spots on the sample, could be consistent with even higher fidelities than the area-averaged results. Nanohole arrays in silver provided supporting polarization measurements and a more complete enhanced Raman fingerprint for phenylalanine molecules. We also carried out finite-difference time-domain calculations to assist in the interpretation of the experiments, identifying the polarization dependence as possibly arising from hole-hole interactions. Our results represent a step toward making quantitative and reproducible enhanced Raman measurements possible and also open new avenues for a large-scale source of highly uniform hot spots.

  19. Raman and infrared spectroscopic study of turquoise minerals

    NASA Astrophysics Data System (ADS)

    Čejka, Jiří; Sejkora, Jiří; Macek, Ivo; Malíková, Radana; Wang, Lina; Scholz, Ricardo; Xi, Yunfei; Frost, Ray L.

    2015-10-01

    Raman and infrared spectra of three well-defined turquoise samples, CuAl6(PO4)4(OH)8·4H2O, from Lavender Pit, Bisbee, Cochise county, Arizona; Kouroudaiko mine, Faleme river, Senegal and Lynch Station, Virginia were studied, interpreted and compared. Observed Raman and infrared bands were assigned to the stretching and bending vibrations of phosphate tetrahedra, water molecules and hydroxyl ions. Approximate O-H⋯O hydrogen bond lengths were inferred from the Raman and infrared spectra. No Raman and infrared bands attributable to the stretching and bending vibrations of (PO3OH)2- units were observed.

  20. Raman and infrared spectroscopic study of turquoise minerals.

    PubMed

    Čejka, Jiří; Sejkora, Jiří; Macek, Ivo; Malíková, Radana; Wang, Lina; Scholz, Ricardo; Xi, Yunfei; Frost, Ray L

    2015-10-01

    Raman and infrared spectra of three well-defined turquoise samples, CuAl6(PO4)4(OH)8·4H2O, from Lavender Pit, Bisbee, Cochise county, Arizona; Kouroudaiko mine, Faleme river, Senegal and Lynch Station, Virginia were studied, interpreted and compared. Observed Raman and infrared bands were assigned to the stretching and bending vibrations of phosphate tetrahedra, water molecules and hydroxyl ions. Approximate O-H⋯O hydrogen bond lengths were inferred from the Raman and infrared spectra. No Raman and infrared bands attributable to the stretching and bending vibrations of (PO3OH)(2-) units were observed. PMID:25956330

  1. Disposable sheath that facilitates endoscopic Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Wang, Wenbo; Short, Michael; Tai, Isabella T.; Zeng, Haishan

    2016-02-01

    In vivo endoscopic Raman spectroscopy of human tissue using a fiber optic probe has been previously demonstrated. However, there remain several technical challenges, such as a robust control over the laser radiation dose and measurement repeatability during endoscopy. A decrease in the signal to noise was also observed due to aging of Raman probe after repeated cycles of harsh reprocessing procedures. To address these issues, we designed and tested a disposable, biocompatible, and sterile sheath for use with a fiber optic endoscopic Raman probe. The sheath effectively controls contamination of Raman probes between procedures, greatly reduces turnaround time, and slows down the aging of the Raman probes. A small optical window fitted at the sheath cap maintained the measurement distance between Raman probe end and tissue surface. To ensure that the sheath caused a minimal amount of fluorescence and Raman interference, the optical properties of materials for the sheath, optical window, and bonding agent were studied. The easy-to-use sheath can be manufactured at a moderate cost. The sheath strictly enforced a maximum permissible exposure standard of the tissue by the laser and reduced the spectral variability by 1.5 to 8.5 times within the spectral measurement range.

  2. Measuring acetone using microstructured optical fiber and Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Chu, Fenghong; Wu, Jianping

    2016-01-01

    A novel approach using microstructured optical fiber and Raman spectroscopy for identifying acetone is reported. This technique combines the advantage of small sampling volume of microstructured optical fiber and the specificity of Raman spectroscopy.

  3. Applications of high resolution inverse Raman spectroscopy

    SciTech Connect

    Owyoung, A.; Esherick, P.

    1980-01-01

    The use of high-power, narrow-band lasers has significantly improved the resolving power and sensitivity of inverse Raman spectroscopy of gases. In this paper we shall describe this technique, illustrate its capabilities by showing some Q-branch spectra of heavy spherical tops, and survey some possible future applications.

  4. Use of total internal reflection Raman (TIR) and attenuated total reflection infrared (ATR-IR) spectroscopy to analyze component separation in thin offset ink films after setting on coated paper surfaces.

    PubMed

    Kivioja, Antti; Hartus, Timo; Vuorinen, Tapani; Gane, Patrick; Jääskeläinen, Anna-Stiina

    2013-06-01

    The interactive behavior of ink constituents with porous substrates during and after the offset print process has an important effect on the quality of printed products. To help elucidate the distribution of ink components between the retained ink layer and the substrate, a variety of spectroscopic and microscopic analysis techniques have been developed. This paper describes for the first time the use of total internal reflection (TIR) Raman spectroscopy to analyze the penetration behavior of separated offset ink components (linseed oil, solid color pigment) in coated papers providing chemically intrinsic information rapidly, nondestructively, and with minimal sample preparation. In addition, the already widely applied technique of attenuated total reflection infrared spectroscopy (ATR-IR) was evaluated in parallel and compared. The results of the ATR-IR Raman clearly revealed an improvement in uppermost depth resolution compared with values previously published from other nondestructive techniques, and the method is shown to be capable of providing new knowledge of the setting of thin (0.25-2 μm) offset ink films, allowing the spreading and the penetration behavior on physically different paper coating surfaces to be studied. PMID:23735252

  5. Raman spectroscopy of shocked water

    SciTech Connect

    Holmes, N.C.; Nellis, W.J.; Graham, W.B.; Walrafen, G.E.

    1985-08-01

    We describe a new technique for recording spontaneous Raman spectra from molecules during the passage of strong shock waves. We have used this technique to study the OH-stretch band of liquid H/sub 2/O shocked to pressure up to 26 GPa and 1700 K. The shape of the band changes over the range 7.5-26 GPa, and is described well by a two-component mixture model, implying changes in the intermolecular coupling of shock compressed water molecules. We discuss the implications of the spectra on the mechanism responsible for the electrical conductivity of shocked H/sub 2/O. 22 refs., 7 figs., 2 tabs.

  6. Raman, infrared and near-infrared spectroscopic characterization of the herderite-hydroxylherderite mineral series.

    PubMed

    Frost, Ray L; Scholz, Ricardo; López, Andrés; Xi, Yunfei; Queiroz, Camila de Siqueira; Belotti, Fernanda M; Cândido Filho, Mauro

    2014-01-24

    Natural single-crystal specimens of the herderite-hydroxylherderite series from Brazil, with general formula CaBePO4(F,OH), were investigated by electron microprobe, Raman, infrared and near-infrared spectroscopies. The minerals occur as secondary products in granitic pegmatites. Herderite and hydroxylherderite minerals show extensive solid solution formation. The Raman spectra of hydroxylherderite are characterized by bands at around 985 and 998 cm(-1), assigned to ν1 symmetric stretching mode of the HOPO3(3-) and PO4(3-) units. Raman bands at around 1085, 1128 and 1138 cm(-1) are attributed to both the HOP and PO antisymmetric stretching vibrations. The set of Raman bands observed at 563, 568, 577, 598, 616 and 633 cm(-1) are assigned to the ν4 out of plane bending modes of the PO4 and H2PO4 units. The OH Raman stretching vibrations of hydroxylherderite were observed ranging from 3626 cm(-1) to 3609 cm(-1). The infrared stretching vibrations of hydroxylherderites were observed between 3606 cm(-1) and 3599 cm(-1). By using a Libowitzky type function, hydrogen bond distances based upon the OH stretching bands were calculated. Characteristic NIR bands at around 6961 and 7054 cm(-1) were assigned to the first overtone of the fundamental, whilst NIR bands at 10,194 and 10,329 cm(-1) are assigned to the second overtone of the fundamental OH stretching vibration. Insight into the structure of the herderite-hydroxylherderite series is assessed by vibrational spectroscopy. PMID:24076459

  7. Detection Of Biochips By Raman And Surface Enhanced Raman Spectroscopies

    NASA Astrophysics Data System (ADS)

    Kantarovich, Keren; Tsarfati, Inbal; Gheber, Levi A.; Haupt, Karsten; Bar, Ilana

    2010-08-01

    Biochips constitute a rapidly increasing research field driven by the versatility of sensing devices and the importance of their applications in the bioanalytical field, drug development, environmental monitoring, food analysis, etc. Common strategies used for creating biochips and for reading them have extensive limitations, motivating development of miniature biochips and label-free formats. To achieve these goals we combined the nano fountain pen method, for printing microscale features with Raman spectroscopy or surface enhanced Raman spectroscopy (SERS) for reading droplets of synthetic receptors. These receptors include molecularly imprinted polymers (MIPs), which are obtained by polymerization of suitable functional and cross-linking monomers around molecular templates. MIPs are characterized by higher physical and chemical stability than biomacromolecules, and therefore are potentially very suitable as recognition elements for biosensors, or biochips. The monitored bands in the Raman and SERS spectra could be related to the taken up compound, allowing direct detection of the template, i.e., the β-blocking drug propranolol in the imprinted droplets, as well as imaging of individual and multiple dots in an array. This study shows that the combination of nanolithography techniques with SERS might open the possibility of miniaturized arrayed MIP sensors with label-free, specific and quantitative detection.

  8. Raman spectroscopy of Alzheimer's diseased tissue

    NASA Astrophysics Data System (ADS)

    Sudworth, Caroline D.; Krasner, Neville

    2004-07-01

    Alzheimer's disease is one of the most common forms of dementia, and causes steady memory loss and mental regression. It is also accompanied by severe atrophy of the brain. However, the pathological biomarkers of the disease can only be confirmed and examined upon the death of the patient. A commercial (Renishaw PLC, UK) Raman system with an 830 nm NIR diode laser was used to analyse brain samples, which were flash frozen at post-mortem. Ethical approval was sought for these samples. The Alzheimer's diseased samples contained a number of biomarkers, including neuritic plaques and tangles. The Raman spectra were examined by order to differentiate between normal and Alzheimer's diseased brain tissues. Preliminary results indicate that Alzheimer's diseased tissues can be differentiated from control tissues using Raman spectroscopy. The Raman spectra differ in terms of peak intensity, and the presence of a stronger amide I band in the 1667 cm-1 region which occurs more prominently in the Alzheimer's diseased tissue. These preliminary results indicate that the beta-amyloid protein originating from neuritic plaques can be identified with Raman spectroscopy.

  9. Raman spectroscopy of 'Bisphenol A'

    NASA Astrophysics Data System (ADS)

    Ullah, Ramzan; Zheng, Yuxiang

    2016-03-01

    Raman spectra (95 - 3000 cm-1) of 'Bisphenol A' are presented. Absorption peaks have been assigned by Density Functional Theory (DFT) with B3LYP 6 - 311 ++ G (3df, 3pd) and wB97XD 6 - 311 ++ G (3df, 3pd). B3LYP 6 - 311 ++ G (3df, 3pd) gives frequencies which are nearer to experimental frequencies than wB97XD 6 - 311 ++ G (3df, 3pd) which involves empirical dispersion. Scale factor for wB97XD 6 - 311 ++ G (3df, 3pd) is found out to be 0.95008 by least squares fit.

  10. Raman spectroscopy in head and neck cancer

    PubMed Central

    2010-01-01

    In recent years there has been much interest in the use of optical diagnostics in cancer detection. Early diagnosis of cancer affords early intervention and greatest chance of cure. Raman spectroscopy is based on the interaction of photons with the target material producing a highly detailed biochemical 'fingerprint' of the sample. It can be appreciated that such a sensitive biochemical detection system could confer diagnostic benefit in a clinical setting. Raman has been used successfully in key health areas such as cardiovascular diseases, and dental care but there is a paucity of literature on Raman spectroscopy in Head and Neck cancer. Following the introduction of health care targets for cancer, and with an ever-aging population the need for rapid cancer detection has never been greater. Raman spectroscopy could confer great patient benefit with early, rapid and accurate diagnosis. This technique is almost labour free without the need for sample preparation. It could reduce the need for whole pathological specimen examination, in theatre it could help to determine margin status, and finally peripheral blood diagnosis may be an achievable target. PMID:20923567

  11. Raman and infrared studies of synthetic Maya Blue pigment

    NASA Astrophysics Data System (ADS)

    Reza, Layra; Manciu, Felicia; Ramirez, Alejandra; Chianelli, Russell

    2008-10-01

    A fascinating aspect of Maya pigments is that despite the environmentally harsh humidity and high temperatures they resist fading and they have unprecedented stability. In this investigation, we address the question of how organic dye binds to inorganic palygorskite to form a pigment similar to Maya Blue. We also address how such binding might be affected by varying the proportion of dye relative to that of the mineral, and by varying the length of heating time used in preparation of the pigment. Our analysis by Raman and infrared absorption spectroscopies proves the partial elimination of the selection rules for the centrosymmetric indigo, and shows the disappearance of the indigo N-H bonding, as the organic molecules incorporate into palygorskite material. Infrared data confirm the loss of zeolitic water and a partial removal of structural water after the heating process. Evidence of bonding between palygorskite and indigo through oxygen is revealed by both spectroscopic measurements.

  12. Identification and characterization of colorectal cancer using Raman spectroscopy and feature selection techniques.

    PubMed

    Li, Shaoxin; Chen, Gong; Zhang, Yanjiao; Guo, Zhouyi; Liu, Zhiming; Xu, Junfa; Li, Xueqiang; Lin, Lin

    2014-10-20

    This study aims to detect colorectal cancer with near-infrared Raman spectroscopy and feature selection techniques. A total of 306 Raman spectra of colorectal cancer tissues and normal tissues are acquired from 44 colorectal cancer patients. Five diagnostically important Raman bands in the regions of 815-830, 935-945, 1131-1141, 1447-1457 and 1665-1675 cm(-1) related to proteins, nucleic acids and lipids of tissues are identified with the ant colony optimization (ACO) and support vector machine (SVM). The diagnostic models built with the identified Raman bands provide a diagnostic accuracy of 93.2% for identifying colorectal cancer from normal Raman spectroscopy. The study demonstrates that the Raman spectroscopy associated with ACO-SVM diagnostic algorithms has great potential to characterize and diagnose colorectal cancer. PMID:25401621

  13. Candida parapsilosis Biofilm Identification by Raman Spectroscopy

    PubMed Central

    Samek, Ota; Mlynariková, Katarina; Bernatová, Silvie; Ježek, Jan; Krzyžánek, Vladislav; Šiler, Martin; Zemánek, Pavel; Růžička, Filip; Holá, Veronika; Mahelová, Martina

    2014-01-01

    Colonies of Candida parapsilosis on culture plates were probed directly in situ using Raman spectroscopy for rapid identification of specific strains separated by a given time intervals (up to months apart). To classify the Raman spectra, data analysis was performed using the approach of principal component analysis (PCA). The analysis of the data sets generated during the scans of individual colonies reveals that despite the inhomogeneity of the biological samples unambiguous associations to individual strains (two biofilm-positive and two biofilm-negative) could be made. PMID:25535081

  14. Candida parapsilosis biofilm identification by Raman spectroscopy.

    PubMed

    Samek, Ota; Mlynariková, Katarina; Bernatová, Silvie; Ježek, Jan; Krzyžánek, Vladislav; Šiler, Martin; Zemánek, Pavel; Růžička, Filip; Holá, Veronika; Mahelová, Martina

    2014-01-01

    Colonies of Candida parapsilosis on culture plates were probed directly in situ using Raman spectroscopy for rapid identification of specific strains separated by a given time intervals (up to months apart). To classify the Raman spectra, data analysis was performed using the approach of principal component analysis (PCA). The analysis of the data sets generated during the scans of individual colonies reveals that despite the inhomogeneity of the biological samples unambiguous associations to individual strains (two biofilm-positive and two biofilm-negative) could be made. PMID:25535081

  15. Raman Spectroscopy of Soft Musculoskeletal Tissues

    PubMed Central

    Esmonde-White, Karen

    2015-01-01

    Tendon, ligament, and joint tissues are important in maintaining daily function. They can be affected by disease, age, and injury. Slow tissue turnover, hierarchical structure and function, and nonlinear mechanical properties present challenges to diagnosing and treating soft musculoskeletal tissues. Understanding these tissues in health, disease, and injury is important to improving pharmacologic and surgical repair outcomes. Raman spectroscopy is an important tool in the examination of soft musculoskeletal tissues. This article highlights exciting basic science and clinical/translational Raman studies of cartilage, tendon, and ligament. PMID:25286106

  16. Infrared spectroscopy of stars

    NASA Technical Reports Server (NTRS)

    Merrill, K. M.; Ridgway, S. T.

    1979-01-01

    This paper reviews applications of IR techniques in stellar classification, studies of stellar photospheres, elemental and isotopic abundances, and the nature of remnant and ejected matter in near-circumstellar regions. Qualitative IR spectral classification of cool and hot stars is discussed, along with IR spectra of peculiar composite star systems and of obscured stars, and IR characteristics of stellar populations. The use of IR spectroscopy in theoretical modeling of stellar atmospheres is examined, IR indicators of stellar atmospheric composition are described, and contributions of IR spectroscopy to the study of stellar recycling of interstellar matter are summarized. The future of IR astronomy is also considered.

  17. DEVELOPMENT OF ROBUST CALIBRATION MODELS FOR PROTEIN AND AMYLOSE IN RICE FLOUR USING FT-RAMAN AND NIR SPECTROSCOPY

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Spectroscopic analysis has been investigated with the aim of developing a database for the evaluation of rice quality. The purpose of this study is to develop robust Near infrared Fourier transform Raman (NIR-FT/Raman) and Near infrared (NIR) spectroscopy calibration models for determining the prot...

  18. Infrared and Raman spectroscopic features of plant cuticles: a review

    PubMed Central

    Heredia-Guerrero, José A.; Benítez, José J.; Domínguez, Eva; Bayer, Ilker S.; Cingolani, Roberto; Athanassiou, Athanassia; Heredia, Antonio

    2014-01-01

    The cuticle is one of the most important plant barriers. It is an external and continuous lipid membrane that covers the surface of epidermal cells and whose main function is to prevent the massive loss of water. The spectroscopic characterization of the plant cuticle and its components (cutin, cutan, waxes, polysaccharides and phenolics) by infrared and Raman spectroscopies has provided significant advances in the knowledge of the functional groups present in the cuticular matrix and on their structural role, interaction and macromolecular arrangement. Additionally, these spectroscopies have been used in the study of cuticle interaction with exogenous molecules, degradation, distribution of components within the cuticle matrix, changes during growth and development and characterization of fossil plants. PMID:25009549

  19. Infrared and Raman spectroscopic features of plant cuticles: a review.

    PubMed

    Heredia-Guerrero, José A; Benítez, José J; Domínguez, Eva; Bayer, Ilker S; Cingolani, Roberto; Athanassiou, Athanassia; Heredia, Antonio

    2014-01-01

    The cuticle is one of the most important plant barriers. It is an external and continuous lipid membrane that covers the surface of epidermal cells and whose main function is to prevent the massive loss of water. The spectroscopic characterization of the plant cuticle and its components (cutin, cutan, waxes, polysaccharides and phenolics) by infrared and Raman spectroscopies has provided significant advances in the knowledge of the functional groups present in the cuticular matrix and on their structural role, interaction and macromolecular arrangement. Additionally, these spectroscopies have been used in the study of cuticle interaction with exogenous molecules, degradation, distribution of components within the cuticle matrix, changes during growth and development and characterization of fossil plants. PMID:25009549

  20. Fourier Transform Raman spectroscopy with polarization modulation

    NASA Astrophysics Data System (ADS)

    Polavarapu, P. L.

    Fourier Transform Raman spectroscopy can be performed with either a Martin—Puplett interferometer (MPI) or a Michelson interferometer (MI). With linearly polarized exciting light, the MPI provides information on the Stokes parameters S1, and S3 of the scattered Raman light, from a single measurement. The parameter S1 represents the difference in the scattered intensities with parallel and perpendicular polarizations while S3 represents the difference in the scattered intensities with right and left circular polarizations. A procedure to extract these parameters with a Michelson interferometer is developed in this paper. A comparison of both approaches indicates that the use of the MPI is favored if the objective is to extract the Stokes parameters. Both approaches are equally favored if the objective is to measure the depolarization ratios. For measuring total Raman scattering, the use of a Michelson interferometer appears preferable.

  1. Characterization of Kevlar Using Raman Spectroscopy

    NASA Technical Reports Server (NTRS)

    Washer, Glenn; Brooks, Thomas; Saulsberry, Regor

    2007-01-01

    This paper explores the characterization of Kevlar composite materials using Raman spectroscopy. The goal of the research is to develop and understand the Raman spectrum of Kevlar materials to provide a foundation for the development of nondestructive evaluation (NDE) technologies based on the interaction of laser light with the polymer Kevlar. The paper discusses the fundamental aspects of experimental characterization of the spectrum of Kevlar, including the effects of incident wavelength, polarization and laser power. The effects of environmental exposure of Kevlar materials on certain characteristics of its Raman spectrum are explored, as well as the effects of applied stress. This data may provide a foundation for the development of NDE technologies intended to detect the in-situ deterioration of Kevlar materials used for engineering applications that can later be extended to other materials such as carbon fiber composites.

  2. Remote adjustable focus Raman spectroscopy probe

    DOEpatents

    Schmucker, John E.; Blasi, Raymond J.; Archer, William B.

    1999-01-01

    A remote adjustable focus Raman spectroscopy probe allows for analyzing Raman scattered light from a point of interest external probe. An environmental barrier including at least one window separates the probe from the point of interest. An optical tube is disposed adjacent to the environmental barrier and includes a long working length compound lens objective next to the window. A beam splitter and a mirror are at the other end. A mechanical means is used to translated the prove body in the X, Y, and Z directions resulting in a variable focus optical apparatus. Laser light is reflected by the beam splitter and directed toward the compound lens objective, then through the window and focused on the point of interest. Raman scattered light is then collected by the compound lens objective and directed through the beam splitter to a mirror. A device for analyzing the light, such as a monochrometer, is coupled to the mirror.

  3. Drug Stability Analysis by Raman Spectroscopy

    PubMed Central

    Shende, Chetan; Smith, Wayne; Brouillette, Carl; Farquharson, Stuart

    2014-01-01

    Pharmaceutical drugs are available to astronauts to help them overcome the deleterious effects of weightlessness, sickness and injuries. Unfortunately, recent studies have shown that some of the drugs currently used may degrade more rapidly in space, losing their potency before their expiration dates. To complicate matters, the degradation products of some drugs can be toxic. Here, we present a preliminary investigation of the ability of Raman spectroscopy to quantify mixtures of four drugs; acetaminophen, azithromycin, epinephrine, and lidocaine, with their primary degradation products. The Raman spectra for the mixtures were replicated by adding the pure spectra of the drug and its degradant to determine the relative percent contributions using classical least squares. This multivariate approach allowed determining concentrations in ~10 min with a limit of detection of ~4% of the degradant. These results suggest that a Raman analyzer could be used to assess drug potency, nondestructively, at the time of use to ensure crewmember safety. PMID:25533308

  4. Drug stability analysis by Raman spectroscopy.

    PubMed

    Shende, Chetan; Smith, Wayne; Brouillette, Carl; Farquharson, Stuart

    2014-01-01

    Pharmaceutical drugs are available to astronauts to help them overcome the deleterious effects of weightlessness, sickness and injuries. Unfortunately, recent studies have shown that some of the drugs currently used may degrade more rapidly in space, losing their potency before their expiration dates. To complicate matters, the degradation products of some drugs can be toxic. Here, we present a preliminary investigation of the ability of Raman spectroscopy to quantify mixtures of four drugs; acetaminophen, azithromycin, epinephrine, and lidocaine, with their primary degradation products. The Raman spectra for the mixtures were replicated by adding the pure spectra of the drug and its degradant to determine the relative percent contributions using classical least squares. This multivariate approach allowed determining concentrations in ~10 min with a limit of detection of ~4% of the degradant. These results suggest that a Raman analyzer could be used to assess drug potency, nondestructively, at the time of use to ensure crewmember safety. PMID:25533308

  5. [Research Progress of Raman Spectroscopy on Dyestuff Identification of Ancient Relics and Artifacts].

    PubMed

    He, Qiu-ju; Wang, Li-qin

    2016-02-01

    As the birthplace of Silk Road, China has a long dyeing history. The valuable information about the production time, the source of dyeing material, dyeing process and preservation status were existed in organic dyestuff deriving from cultural relics and artifacts. However, because of the low contents, complex compositions and easily degraded of dyestuff, it is always a challenging task to identify the dyestuff in relics analyzing field. As a finger-print spectrum, Raman spectroscopy owns unique superiorities in dyestuff identification. Thus, the principle, characteristic, limitation, progress and development direction of micro-Raman spectroscopy (MRS/µ-Raman), near infrared reflection and Fourier transform Raman spectroscopy (NIR-FT-Raman), surface-enhanced Raman spectroscopy (SERS) and resonance raman spectroscopy (RRS) have been introduced in this paper. Furthermore, the features of Raman spectra of gardenia, curcumin and other natural dyestuffs were classified by MRS technology, and then the fluorescence phenomena of purpurin excitated with different wavelength laser was compared and analyzed. At last, gray green silver colloidal particles were made as the base, then the colorant of madder was identified combining with thin layer chromatography (TLC) separation technology and SERS, the result showed that the surface enhancement effect of silver colloidal particles could significantly reduce fluorescence background of the Raman spectra. It is pointed out that Raman spectroscopy is a rapid and convenient molecular structure qualitative methodology, which has broad application prospect in dyestuff analysis of cultural relics and artifacts. We propose that the combination of multi-Raman spectroscopy, separation technology and long distance transmission technology are the development trends of Raman spectroscopy. PMID:27209739

  6. Detecting changes during pregnancy with Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Vargis, Elizabeth; Robertson, Kesha; Al-Hendy, Ayman; Reese, Jeff; Mahadevan-Jansen, Anita

    2010-02-01

    Preterm labor is the second leading cause of neonatal mortality and leads to a myriad of complications like delayed development and cerebral palsy. Currently, there is no way to accurately predict preterm labor, making its prevention and treatment virtually impossible. While there are some at-risk patients, over half of all preterm births do not fall into any high-risk category. This study seeks to predict and prevent preterm labor by using Raman spectroscopy to detect changes in the cervix during pregnancy. Since Raman spectroscopy has been used to detect cancers in vivo in organs like the cervix and skin, it follows that spectra will change over the course of pregnancy. Previous studies have shown that fluorescence decreased during pregnancy and increased during post-partum exams to pre-pregnancy levels. We believe significant changes will occur in the Raman spectra obtained during the course of pregnancy. In this study, Raman spectra from the cervix of pregnant mice and women will be acquired. Specific changes that occur due to cervical softening or changes in hormonal levels will be observed to understand the likelihood that a female mouse or a woman will enter labor.

  7. A Quantitative Infrared Spectroscopy Experiment.

    ERIC Educational Resources Information Center

    Krahling, Mark D.; Eliason, Robert

    1985-01-01

    Although infrared spectroscopy is used primarily for qualitative identifications, it is possible to use it as a quantitative tool as well. The use of a standard curve to determine percent methanol in a 2,2,2-trifluoroethanol sample is described. Background information, experimental procedures, and results obtained are provided. (JN)

  8. Infrared Spectroscopy of Deuterated Compounds.

    ERIC Educational Resources Information Center

    MacCarthy, Patrick

    1985-01-01

    Background information, procedures used, and typical results obtained are provided for an experiment (based on the potassium bromide pressed-pellet method) involving the infrared spectroscopy of deuterated compounds. Deuteration refers to deuterium-hydrogen exchange at active hydrogen sites in the molecule. (JN)

  9. Extragalactic infrared spectroscopy

    NASA Technical Reports Server (NTRS)

    Joseph, R. D.; Wright, G. S.; Wade, R.; Graham, J. R.; Gatley, I.; Prestwich, A. H.

    1987-01-01

    The spectra of galaxies in the near infrared atmospheric transmission windows are explored. Emission lines were detected due to molecular hydrogen, atomic hydrogen recombination lines, a line attributed to FEII, and a broad CO absorption feature. Lines due to H2 and FEII are especially strong in interacting and merging galaxies, but they were also detected in Seyferts and normal spirals. These lines appear to be shock excited. Multi-aperture measurements show that they emanate from regions as large as 15 kpc. It is argued that starbursts provide the most plausible and consistent model for the excitation of these lines, but the changes of relative line intensity of various species with aperture suggest that other excitation mechanisms are also operating in the outer regions of these galaxies.

  10. Raman Spectroscopy of Supercooled Water.

    NASA Astrophysics Data System (ADS)

    Wiafe-Akenten, John

    1984-06-01

    To study hydrogen-bonding network in liquid water under supercooled conditions and to relate it to any structural changes which perhaps contribute to the anomalous behavior and structural enhancement in water, we have used Raman spectroscopic technique to study supercooled liquid water down to a temperature of -20(DEGREES)C. Our results are consistent with an interpretation in terms of two categories of OH (OD) bonds; namely, those that are strongly hydrogen bonded and those that are weakly bonded. We find that hydrogen bonding in liquid water becomes stronger with decreasing temperature resulting in the formation of tetrabonded (or clusters of) water molecules which results in structural enhancement. Based on our measurements, we propose that the 3200 cm('-1) spectral band component which is absent from the OH vibrational spectrum of HOD but which prominently appears in the OH stretching vibrational spectrum of H(,2)O is a coupling band. The weakly hydrogen-bonded OH (OD) oscillators give rise to a spectral shoulder which increases in intensity with increasing temperature. We found that the spectral shoulder is an integral part of the OD (OH) vibrational spectrum and that it is not due to intermolecular coupling. Intermolecular coupling of OD oscillators from HOD in H(,2)O has also been investigated. The data indicate that at concentrations of HOD greater than 10 mole %, the effects of intermolecular coupling of OD. . . OD pairs become noticeable. Data analysis resulted in difference spectra which show a characteristic derivative like feature with an increase in intensity around 2400 cm('-1) as intermolecular coupling increases. This has led us to propose a model for explaining the major features of D(,2)O (H(,2)O) spectrum in the liquid state. In our low frequency work, we observed a limiting value to the width of the 190 cm('-1) band at temperatures below the equilibrium freezing point. This suggests that possibly the local structure of supercooled water is approaching some limiting structure. This could be that of amorphous solid water, H(,2)O (as).

  11. Ultrafast infrared spectroscopy in photosynthesis.

    PubMed

    Di Donato, Mariangela; Groot, Marie Louise

    2015-01-01

    In recent years visible pump/mid-infrared (IR) probe spectroscopy has established itself as a key technology to unravel structure-function relationships underlying the photo-dynamics of complex molecular systems. In this contribution we review the most important applications of mid-infrared absorption difference spectroscopy with sub-picosecond time-resolution to photosynthetic complexes. Considering several examples, such as energy transfer in photosynthetic antennas and electron transfer in reaction centers and even more intact structures, we show that the acquisition of ultrafast time resolved mid-IR spectra has led to new insights into the photo-dynamics of the considered systems and allows establishing a direct link between dynamics and structure, further strengthened by the possibility of investigating the protein response signal to the energy or electron transfer processes. This article is part of a Special Issue entitled: Vibrational spectroscopies and bioenergetic systems. PMID:24973600

  12. Challenges Analyzing Gypsum on Mars by Raman Spectroscopy.

    PubMed

    Marshall, Craig P; Olcott Marshall, Alison

    2015-09-01

    Raman spectroscopy can provide chemical information about organic and inorganic substances quickly and nondestructively with little to no sample preparation, thus making it an ideal instrument for Mars rover missions. The ESA ExoMars planetary mission scheduled for launch in 2018 will contain a miniaturized Raman spectrometer (RLS) as part of the Pasteur payload operating with a continuous wave (CW) laser emitting at 532 nm. In addition, NASA is independently developing two miniaturized Raman spectrometers for the upcoming Mars 2020 rover mission, one of which is a remote (stand-off) Raman spectrometer that uses a pulse-gated 532 nm excitation system (SuperCam). The other is an in situ Raman spectrometer that employs a CW excitation laser emitting at 248.6 nm (SHERLOC). Recently, it has been shown with analyses by Curiosity that Gale Crater contains significantly elevated concentrations of transition metals such as Cr and Mn. Significantly, these transition metals are known to undergo fluorescence emission in the visible portion of the electromagnetic spectrum. Consequently, samples containing these metals could be problematic for the successful acquisition of fluorescence-free Raman spectra when using a CW 532 nm excitation source. Here, we investigate one analog environment, with a similar mineralogy and sedimentology to that observed in martian environments, as well as elevated Cr contents, to ascertain the best excitation wavelength to successfully collect fluorescence-free spectra from Mars-like samples. Our results clearly show that CW near-infrared laser excitation emitting at 785 nm is better suited to the collection of fluorescence-free Raman spectra than would be a CW laser emitting at 532 nm. PMID:26317670

  13. Surface enhanced Raman spectroscopy in breast cancer cells

    PubMed Central

    González-Solís, JL; Luévano-Colmenero, GH; Vargas-Mancilla, J

    2013-01-01

    Background and aims: Raman spectroscopy is a vibrational technique which provides information about the chemical structure. Nevertheless, since many chemicals are present in a cell at very low concentration, the Raman signal observed from a single cell is extremely weak. In surface enhanced Raman scattering (SERS), Raman signals can be enhanced by many orders of magnitude when nanoparticles are incorporated into the cell. Materials (subjects) and methods: The tumor biopsies were obtained from 5 patients who were clinically diagnosed with breast cancer. Breast cancer cells isolated from the biopsy were washed, centrifuged and seeded out. Cultivation took place in DMEM at 37°C in a humidified of 5% CO2 in air with addition of colloidal silver nanoparticles of 40 nm into the cell by sonication. Immediately, the washed cells were analyzed in phosphate buffered saline (PBS) at pH 7. Raman analysis was carried out on the Jobin-Yvon LabRAM HR800 microscope system, with a NIR 830 nm laser excitation source. Results: The strongly enhanced Raman signals allow Raman measurements of a single cell in the 200–1800 cm−1 range in relatively short collection times (5 second) using 17 mW near-infrared excitation. Observed spectral features differed across the cell, but chemical constituents in the cell nucleus and cytoplasm, such as DNA, RNA, and amino acids tyrosine and phenylalanine can be identified. Conclusions: Particularly strong field enhancement can be observed when nanoparticles form colloidal clusters. The results suggest that SERS could be a new technique for the identification of breast cancer cell. PMID:24155548

  14. Determination of resonance Raman cross-sections for use in biological SERS sensing with femtosecond stimulated Raman spectroscopy.

    PubMed

    Silva, W Ruchira; Keller, Emily L; Frontiera, Renee R

    2014-08-01

    Surface-enhanced Raman spectroscopy (SERS) is a promising technique for in vivo bioanalyte detection, but accurate characterization of SERS biosensors can be challenging due to difficulties in differentiating resonance and surface enhancement contributions to the Raman signal. Here, we quantitate the resonance Raman cross-sections for a commonly used near-infrared SERS dye, 3,3'-diethylthiatricarbocyanine (DTTC). It is typically challenging to measure resonance Raman cross-sections for fluorescent dye molecules due to the overwhelming isoenergetic fluorescence signal. To overcome this issue, we used etalon-based femtosecond stimulated Raman spectroscopy, which is intrinsically designed to acquire a stimulated Raman signal without strong fluorescence or interference from signals resulting from other four-wave mixing pathways. Using this technique, we found that the cross-sections for most of the resonantly enhanced modes in DTTC exceed 10(-25) cm(2)/molecule. These cross-sections lead to high signal magnitude SERS signals from even weakly enhancing SERS substrates, as much of what appears to be a SERS signal is actually coming from the intrinsically strong resonance Raman signal. Our work will lead to a more accurate determination of SERS enhancement factors and SERS substrate characterization in the biologically relevant near-infrared region, ultimately leading to a more widespread use of SERS for biosensing and bioimaging applications. PMID:24975056

  15. The Impact of Array Detectors on Raman Spectroscopy

    ERIC Educational Resources Information Center

    Denson, Stephen C.; Pommier, Carolyn J. S.; Denton, M. Bonner

    2007-01-01

    The impact of array detectors in the field of Raman spectroscopy and all low-light-level spectroscopic techniques is examined. The high sensitivity of array detectors has allowed Raman spectroscopy to be used to detect compounds at part per million concentrations and to perform Raman analyses at advantageous wavelengths.

  16. Raman Spectroscopy: Incorporating the Chemical Dimension into Dermatological Diagnosis

    PubMed Central

    Sharma, Amit; Sharma, Shruti; Zarrow, Anna; Schwartz, Robert A; Lambert, W Clark

    2016-01-01

    Raman spectroscopy provides chemical analysis of tissue in vivo. By measuring the inelastic interactions of light with matter, Raman spectroscopy can determine the chemical composition of a sample. Diseases that are visually difficult to visually distinguish can be delineated based on differences in chemical composition of the affected tissue. Raman spectroscopy has successfully found spectroscopic signatures for skin cancers and differentiated those of benign skin growths. With current and on-going advances in optics and computing, inexpensive and effective Raman systems may soon be available for clinical use. Raman spectroscopy provides direct analyses of skin lesions, thereby improving both disease diagnosis and management. PMID:26955087

  17. Raman spectroscopy explores molecular structural signatures of hidden materials in depth: Universal Multiple Angle Raman Spectroscopy

    NASA Astrophysics Data System (ADS)

    Sil, Sanchita; Umapathy, Siva

    2014-06-01

    Non-invasive 3D imaging in materials and medical research involves methodologies such as X-ray imaging, MRI, fluorescence and optical coherence tomography, NIR absorption imaging, etc., providing global morphological/density/absorption changes of the hidden components. However, molecular information of such buried materials has been elusive. In this article we demonstrate observation of molecular structural information of materials hidden/buried in depth using Raman scattering. Typically, Raman spectroscopic observations are made at fixed collection angles, such as, 90, 135, and 180, except in spatially offset Raman scattering (SORS) (only back scattering based collection of photons) and transmission techniques. Such specific collection angles restrict the observations of Raman signals either from or near the surface of the materials. Universal Multiple Angle Raman Spectroscopy (UMARS) presented here employs the principle of (a) penetration depth of photons and then diffuse propagation through non-absorbing media by multiple scattering and (b) detection of signals from all the observable angles.

  18. Raman spectroscopy for diagnosis of glioblastoma multiforme

    NASA Astrophysics Data System (ADS)

    Clary, Candace Elise

    Glioblastoma multiforme (GBM), the most common and most fatal malignant brain tumor, is highly infiltrative and incurable. Although improved prognosis has been demonstrated by surgically resecting the bulk tumor, a lack of clear borders at the tumor margins complicates the selection decision during surgery. This dissertation investigates the potential of Raman spectroscopy for distinguishing between normal and malignant brain tissue and sets the groundwork for a surgical diagnostic guide for resection of gross malignant gliomas. These studies revealed that Raman spectroscopy was capable of discriminating between normal scid mouse brain tissue and human xenograft tumors induced in those mice. The spectra of normal and malignant tissue were normalized by dividing by the respective magnitudes of the peaks near 1440 cm -1. Spectral differences include the shape of the broad peaks near 1440 cm-1 and 1660 cm-1 and the relative magnitudes of the peaks at 1264 cm-1, 1287 cm-1, 1297 cm-1, 1556 cm -1, 1586 cm-1, 1614 cm-1, and 1683 cm-1. From these studies emerged questions regarding how to objectively normalize and compare spectra for future automation. Some differences in the Raman spectra were shown to be inherent in the disease states of the cells themselves via differences in the Raman spectra of normal human astrocytes in culture and cultured cells derived from GBM tumors. The spectra of astrocytes and glioma cells were normalized by dividing by the respective magnitudes of the peaks near 1450 cm-1. The differences between the Raman spectra of normal and transformed cells include the ratio of the 1450 cm-1/1650 cm-1 peaks and the relative magnitudes of the peaks at 1181 cm-1, 1191 cm-1, 1225 cm-1, 1263 cm -1, 1300 cm-1, 1336 cm-1, 1477 cm-1, 1494 cm-1, and 1695 cm -1. Previous Raman spectroscopic studies of biological cells have shown that the magnitude of the Raman signal decreases over time, indicating sample damage. Cells exposed to laser excitation at similar power densities were evaluated in terms of mitochondrial oxidative/reductive activity as well as protein, RNA, and DNA syntheses. Although cell death was not significant, the cells' abilities to synthesize DNA, RNA, and protein were profoundly affected by the laser irradiation.

  19. Applications of Raman Spectroscopy to Virology and Microbial Analysis

    NASA Astrophysics Data System (ADS)

    Harz, Michaela; Stöckel, Stephan; Ciobotă, Valerian; Cialla, Dana; Rösch, Petra; Popp, Jürgen

    This chapter reports from the utilization of Raman spectroscopic techniques like Raman microscopy, Raman optical activity (ROA), UV-resonance Raman (UVRR)-spectroscopy, surface enhanced Raman spectroscopy (SERS), and tip-enhanced Raman spectroscopy (TERS) for the investigation of viruses and microorganisms, especially bacteria and yeasts for medical and pharmaceutical applications. The application of these Raman techniques allows for the analysis of chemical components of cells and subcellular regions, as well as the monitoring of chemical differences occurring as a result of the growth of microorganisms. In addition, the interaction of microorganisms with active pharmaceutical agents can be investigated. In combination with chemometric methods Raman spectroscopy can also be applied to identify microorganisms both in micro colonies and even on single cells.

  20. Analysis of enzyme-responsive peptide surfaces by Raman spectroscopy.

    PubMed

    Sahoo, Jugal Kishore; Sirimuthu, Narayana M S; Canning, Anne; Zelzer, Mischa; Graham, Duncan; Ulijn, Rein V

    2016-03-17

    We report on the use of Raman spectroscopy as a tool to characterise model peptide functionalised surfaces. By taking advantage of Raman reporters built into the peptide sequence, the enzymatic hydrolysis of these peptides could be determined. PMID:26953852

  1. Electronic resonances in broadband stimulated Raman spectroscopy.

    PubMed

    Batignani, G; Pontecorvo, E; Giovannetti, G; Ferrante, C; Fumero, G; Scopigno, T

    2016-01-01

    Spontaneous Raman spectroscopy is a formidable tool to probe molecular vibrations. Under electronic resonance conditions, the cross section can be selectively enhanced enabling structural sensitivity to specific chromophores and reaction centers. The addition of an ultrashort, broadband femtosecond pulse to the excitation field allows for coherent stimulation of diverse molecular vibrations. Within such a scheme, vibrational spectra are engraved onto a highly directional field, and can be heterodyne detected overwhelming fluorescence and other incoherent signals. At variance with spontaneous resonance Raman, however, interpreting the spectral information is not straightforward, due to the manifold of field interactions concurring to the third order nonlinear response. Taking as an example vibrational spectra of heme proteins excited in the Soret band, we introduce a general approach to extract the stimulated Raman excitation profiles from complex spectral lineshapes. Specifically, by a quantum treatment of the matter through density matrix description of the third order nonlinear polarization, we identify the contributions which generate the Raman bands, by taking into account for the cross section of each process. PMID:26728791

  2. Electronic resonances in broadband stimulated Raman spectroscopy

    PubMed Central

    Batignani, G.; Pontecorvo, E.; Giovannetti, G.; Ferrante, C.; Fumero, G.; Scopigno, T.

    2016-01-01

    Spontaneous Raman spectroscopy is a formidable tool to probe molecular vibrations. Under electronic resonance conditions, the cross section can be selectively enhanced enabling structural sensitivity to specific chromophores and reaction centers. The addition of an ultrashort, broadband femtosecond pulse to the excitation field allows for coherent stimulation of diverse molecular vibrations. Within such a scheme, vibrational spectra are engraved onto a highly directional field, and can be heterodyne detected overwhelming fluorescence and other incoherent signals. At variance with spontaneous resonance Raman, however, interpreting the spectral information is not straightforward, due to the manifold of field interactions concurring to the third order nonlinear response. Taking as an example vibrational spectra of heme proteins excited in the Soret band, we introduce a general approach to extract the stimulated Raman excitation profiles from complex spectral lineshapes. Specifically, by a quantum treatment of the matter through density matrix description of the third order nonlinear polarization, we identify the contributions which generate the Raman bands, by taking into account for the cross section of each process. PMID:26728791

  3. Raman Tweezers Spectroscopy of Live, Single Red and White Blood Cells

    PubMed Central

    Bankapur, Aseefhali; Zachariah, Elsa; Chidangil, Santhosh; Valiathan, Manna; Mathur, Deepak

    2010-01-01

    An optical trap has been combined with a Raman spectrometer to make high-resolution measurements of Raman spectra of optically-immobilized, single, live red (RBC) and white blood cells (WBC) under physiological conditions. Tightly-focused, near infrared wavelength light (1064 nm) is utilized for trapping of single cells and 785 nm light is used for Raman excitation at low levels of incident power (few mW). Raman spectra of RBC recorded using this high-sensitivity, dual-wavelength apparatus has enabled identification of several additional lines; the hitherto-unreported lines originate purely from hemoglobin molecules. Raman spectra of single granulocytes and lymphocytes are interpreted on the basis of standard protein and nucleic acid vibrational spectroscopy data. The richness of the measured spectrum illustrates that Raman studies of live cells in suspension are more informative than conventional micro-Raman studies where the cells are chemically bound to a glass cover slip. PMID:20454686

  4. Noninvasive glucose sensing by transcutaneous Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Shih, Wei-Chuan; Bechtel, Kate L.; Rebec, Mihailo V.

    2015-05-01

    We present the development of a transcutaneous Raman spectroscopy system and analysis algorithm for noninvasive glucose sensing. The instrument and algorithm were tested in a preclinical study in which a dog model was used. To achieve a robust glucose test system, the blood levels were clamped for periods of up to 45 min. Glucose clamping and rise/fall patterns have been achieved by injecting glucose and insulin into the ear veins of the dog. Venous blood samples were drawn every 5 min and a plasma glucose concentration was obtained and used to maintain the clamps, to build the calibration model, and to evaluate the performance of the system. We evaluated the utility of the simultaneously acquired Raman spectra to be used to determine the plasma glucose values during the 8-h experiment. We obtained prediction errors in the range of ˜1.5-2 mM. These were in-line with a best-case theoretical estimate considering the limitations of the signal-to-noise ratio estimates. As expected, the transition regions of the clamp study produced larger predictive errors than the stable regions. This is related to the divergence of the interstitial fluid (ISF) and plasma glucose values during those periods. Two key contributors to error beside the ISF/plasma difference were photobleaching and detector drift. The study demonstrated the potential of Raman spectroscopy in noninvasive applications and provides areas where the technology can be improved in future studies.

  5. Noninvasive glucose sensing by transcutaneous Raman spectroscopy.

    PubMed

    Shih, Wei-Chuan; Bechtel, Kate L; Rebec, Mihailo V

    2015-05-01

    We present the development of a transcutaneous Raman spectroscopy system and analysis algorithm for noninvasive glucose sensing. The instrument and algorithm were tested in a preclinical study in which a dog model was used. To achieve a robust glucose test system, the blood levels were clamped for periods of up to 45 min. Glucose clamping and rise/fall patterns have been achieved by injecting glucose and insulin into the ear veins of the dog. Venous blood samples were drawn every 5 min and a plasma glucose concentration was obtained and used to maintain the clamps, to build the calibration model, and to evaluate the performance of the system. We evaluated the utility of the simultaneously acquired Raman spectra to be used to determine the plasma glucose values during the 8-h experiment. We obtained prediction errors in the range of ~1.5-2  mM. These were in-line with a best-case theoretical estimate considering the limitations of the signal-to-noise ratio estimates. As expected, the transition regions of the clamp study produced larger predictive errors than the stable regions. This is related to the divergence of the interstitial fluid (ISF) and plasma glucose values during those periods. Two key contributors to error beside the ISF/plasma difference were photobleaching and detector drift. The study demonstrated the potential of Raman spectroscopy in noninvasive applications and provides areas where the technology can be improved in future studies. PMID:25688542

  6. Noninvasive glucose sensing by transcutaneous Raman spectroscopy

    PubMed Central

    Shih, Wei-Chuan; Bechtel, Kate L.; Rebec, Mihailo V.

    2015-01-01

    Abstract. We present the development of a transcutaneous Raman spectroscopy system and analysis algorithm for noninvasive glucose sensing. The instrument and algorithm were tested in a preclinical study in which a dog model was used. To achieve a robust glucose test system, the blood levels were clamped for periods of up to 45 min. Glucose clamping and rise/fall patterns have been achieved by injecting glucose and insulin into the ear veins of the dog. Venous blood samples were drawn every 5 min and a plasma glucose concentration was obtained and used to maintain the clamps, to build the calibration model, and to evaluate the performance of the system. We evaluated the utility of the simultaneously acquired Raman spectra to be used to determine the plasma glucose values during the 8-h experiment. We obtained prediction errors in the range of ∼1.5−2  mM. These were in-line with a best-case theoretical estimate considering the limitations of the signal-to-noise ratio estimates. As expected, the transition regions of the clamp study produced larger predictive errors than the stable regions. This is related to the divergence of the interstitial fluid (ISF) and plasma glucose values during those periods. Two key contributors to error beside the ISF/plasma difference were photobleaching and detector drift. The study demonstrated the potential of Raman spectroscopy in noninvasive applications and provides areas where the technology can be improved in future studies. PMID:25688542

  7. Diagnosing breast cancer by using Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Haka, Abigail S.; Shafer-Peltier, Karen E.; Fitzmaurice, Maryann; Crowe, Joseph; Dasari, Ramachandra R.; Feld, Michael S.

    2005-08-01

    We employ Raman spectroscopy to diagnose benign and malignant lesions in human breast tissue based on chemical composition. In this study, 130 Raman spectra are acquired from ex vivo samples of human breast tissue (normal, fibrocystic change, fibroadenoma, and infiltrating carcinoma) from 58 patients. Data are fit by using a linear combination model in which nine basis spectra represent the morphologic and chemical features of breast tissue. The resulting fit coefficients provide insight into the chemical/morphological makeup of the tissue and are used to develop diagnostic algorithms. The fit coefficients for fat and collagen are the key parameters in the resulting diagnostic algorithm, which classifies samples according to their specific pathological diagnoses, attaining 94% sensitivity and 96% specificity for distinguishing cancerous tissues from normal and benign tissues. The excellent results demonstrate that Raman spectroscopy has the potential to be applied in vivo to accurately classify breast lesions, thereby reducing the number of excisional breast biopsies that are performed. Author contributions: M.F., J.C., R.R.D., and M.S.F. designed research; A.S.H. and K.E.S.-P. performed research; A.S.H. and M.F. analyzed data; and A.S.H. wrote the paper.This paper was submitted directly (Track II) to the PNAS office.Abbreviations: DEH, ductal epithelial hyperplasia; ROC, receiver operating characteristic; N/C, nuclear-to-cytoplasm.

  8. Confocal Raman spectroscopy of whole hairs.

    PubMed

    Pudney, Paul D A; Bonnist, Eleanor Y M; Mutch, Kevin J; Nicholls, Rachel; Rieley, Hugh; Stanfield, Samuel

    2013-12-01

    This paper describes the application of Raman spectroscopy to whole hair fibers. Previously this has proved difficult because the hairs are relatively opaque, and spatial resolution diminishes with depth because of the change in refractive index. A solution is to couple confocal Raman with multivariate curve resolution (MCR) data analysis, which separates spectral differences with depth despite this reduction in resolution. Initially, it is shown that the cuticle can be separated from the cortex, showing the differences in the proteins, which can then be plotted as a function of depth, with the cuticle factor being seen only at the surface as expected. Hairs that had been treated in different ways, e.g., by bleaching, treatment with the active molecule resorcinol followed by rinsing and treatment with a full hair care product, were also examined. In all cases, changes to the hair are identified and are associated with specific parts of the fiber. Since the hair fiber is kept intact, it can be repeatedly treated and measured, hence multistep treatment processes can be followed. This method expands the potential use of Raman spectroscopy in hair research. PMID:24359655

  9. Applications of Group Theory: Infrared and Raman Spectra of the Isomers of 1,2-Dichloroethylene: A Physical Experiment

    ERIC Educational Resources Information Center

    Craig, Norman C.; Lacuesta, Nanette N.

    2004-01-01

    A study of the vibrational spectroscopy of the cis and trans isomers of 1,2-dichloroethylene provides an excellent opportunity to learn the applications group theory in laboratories. The necessity of using infrared (IR) spectroscopy and Raman spectroscopy in making full vibrational assignments is illustrated.

  10. Lignin analysis by FT-Raman spectroscopy

    SciTech Connect

    Agarwal, U.P.; Obst, J.R.; Cannon, A.B.

    1996-10-01

    Traditional methods of lignin analysis, such as Klason (acid insoluble) lignin determinations, give satisfactory results, are widely accepted, and often are considered as standard analyses. However, the Klason lignin method is laborious and time consuming; it also requires a fairly large-amount of isolated analyte. FT-Raman spectroscopy offers an opportunity to simplify and speed up lignin analyses. FT-Raman data for a number of hardwoods (angiosperms) and softwoods (gymnosperms) are compared with data obtained using other analytical methods, including Klason lignin (with corrections for acid soluble lignin), acetyl bromide, and FT-IR determinations. In addition, 10 different specimens of Nothofagus dombeyii (chosen because of the widely varying syringyl:guaiacyl monomer compositions of their lignins) were also analyzed. Lignin monomer compositions were determined by thioacidolysis of by nitrobenzene oxidation.

  11. Surface-enhanced Raman spectroscopy of pterins

    NASA Astrophysics Data System (ADS)

    Smyth, Ciarán A.; Mirza, Inam; Lunney, James G.; McCabe, Eithne M.

    2012-03-01

    Raman spectroscopy is a useful technique in the identification and characterisation of compounds, but in terms of sensitivity its application is limited. With respect to this the discovery of the surface-enhanced Raman scattering (SERS) phenomenon has proved monumental, and much research has been carried out over the past 30 years developing the technique. Pterins are biological compounds that are found in nature in colour pigmentation and in mammalian metabolic pathways. Moreover, they have been identified in abnormal concentrations in cancer patients, suggesting potential applications in cancer diagnostics. SERS is an ideal technique to identify these compounds, and both nanoparticle suspensions and pulsed laser deposited nanoparticle substrates have been used to examine the spectra of xanthopterin, both in aqueous solution and in different pH environments.

  12. Laser tweezers Raman spectroscopy of single cells

    NASA Astrophysics Data System (ADS)

    Chen, De

    Raman scattering is an inelastic collision between the vibrating molecules inside the sample and the incident photons. During this process, energy exchange takes place between the photon and the scattering molecule. By measuring the energy change of the photon, the molecular vibration mode can be probed. The vibrational spectrum contains valuable information about the disposition of atomic nuclei and chemical bonds within a molecule, the chemical compositions and the interactions between the molecule and its surroundings. In this dissertation, laser tweezers Raman spectroscopy (LTRS) technique is applied for the analysis of biological cells and human cells at single cell level. In LTRS, an individual cell is trapped in aqueous medium with laser tweezers, and Raman scattering spectra from the trapped cell are recorded in real-time. The Raman spectra of these cells can be used to reveal the dynamical processes of cell growth, cell response to environment changes, and can be used as the finger print for the identification of a bacterial cell species. Several biophysical experiments were carried out using LTRS: (1) the dynamic germination process of individual spores of Bacillus thuringiensis was detected via Ca-DPA, a spore-specific biomarker molecule; (2) inactivation and killing of Bacillus subtilis spores by microwave irradiation and wet heat were studied at single cell level; (3) the heat shock activation process of single B. subtilis spores were analyzed, in which the reversible transition from glass-like state at low temperature to liquid-like state at high temperature in spore was revealed at the molecular level; (4) the kinetic processes of bacterial cell lysis of E. coli by lysozyme and by temperature induction of lambda phage were detected real-time; (5) the fixation and rehydration of human platelets were quantitatively evaluated and characterized with Raman spectroscopy method, which provided a rapid way to quantify the quality of freeze-dried therapeutic platelet products for long term preservation; (6) LTRS based depolarized Raman spectroscopy was developed and used to do bacterial cell identification of similar species. From these experiments, several new findings and conclusions have been obtained. (1) single spore dynamic germination was measured for the first time. The result showed the time-to-germinate of a single spore was stochastic and could be discrete. (2) the thermal nature of spore killing in solution by microwaves was identified, Spores killed directly by microwaves showed death marker in Raman spectrum; (3) The Ca-DPA inside the spore core of a spore would undergo a structure modification during heat shock, which was related to the spores' state transition from a glass-like to a rubbery-like state, this structure modification during heat shock was reversible; (4) the kinetic molecular processes of E. coli cell lysis by lysozyme and by temperature induction of bacterial phage were recorded for the first time. The different cellular processes of the lysis were revealed based on the two different mechanisms; (5) LTRS technique was successfully applied to characterize human platelet fixation; a major procedure for long term preservation of therapeutic human platelet products; (6) A depolarization laser tweezers Raman spectroscopy (DLTRS) technique was developed to enhance the ability to discriminate similar bacterial species.

  13. Raman spectroscopy study of calcium oxalate extracted from cacti stems.

    PubMed

    Frausto-Reyes, Claudio; Loza-Cornejo, Sofia; Terrazas, Teresa; Terrazas, Tania; Miranda-Beltrán, María de la Luz; Aparicio-Fernández, Xóchitl; López-Macías, Brenda M; Morales-Martínez, Sandra E; Ortiz-Morales, Martín

    2014-01-01

    To find markers that distinguish the different Cactaceae species, by using near infrared Raman spectroscopy and scanning electron microscopy, we studied the occurrence, in the stem, of solid deposits in five Cactaceae species (Coryphantha clavata, Ferocactus latispinus, Opuntia ficus-indica, O. robusta, and O. strepthacantha) collected from their natural habitats from a region of México. The deposits in the tissues usually occurred as spheroidal aggregates, druses, or prismatic crystals. From the Raman spectra, the crystals were identified either as calcium oxalate monohydrate (CaC2O4·H2O) or calcium oxalate dihydrate (CaC2O4·2H2O). Opuntia species (subfamily Opuntioideae) showed the presence of CaC2O4·H2O, and the deposition of CaC2O4·2H2O was present in C. clavata and F. latispinus (subfamily Cactoideae, Cacteae tribe). As a punctual technique, Raman spectroscopy seems to be a useful tool to identify crystal composition. In addition to allowing the analysis of crystal morphology, this spectroscopic technique can be used to identify Cactaceae species and their chemotaxonomy. PMID:25280368

  14. Astronomical infrared spectroscopy: Future observational directions

    NASA Astrophysics Data System (ADS)

    Kwok, Sun

    1993-01-01

    The papers presented in this volume are grouped under the following headings: solar system, stars and circumstellar matter, interstellar medium, laboratory spectroscopy, the galactic center and extragalactic objects, and instrumentation. Specific topics discussed include infrared observations of cometary dust and ice, classification of mid-infrared spectra, far infrared spectroscopy of solid-state features, and infrared spectroscopy of astrophysical molecules. Papers are also presented on the near-IR imaging spectroscopy of the hot gas in the center of the Galaxy, stellar population in starburst galaxies, a mid-infrared echelle spectrograph, and spectroscopy with ISO.

  15. Simultaneous Conoscopic Holography and Raman Spectroscopy

    NASA Technical Reports Server (NTRS)

    Schramm, Harry F.; Kaiser, Bruce

    2005-01-01

    A new instrument was developed for chemical characterization of surfaces that combines the analytical power of Raman spectroscopy with the three-dimensional topographic information provided by conoscopic holography. The figure schematically depicts the proposed hybrid instrument. The output of the conoscopic holographic portion of the instrument is a topographical map of the surface; the output of the Raman portion of the instrument is hyperspectral Raman data, from which the chemical and/or biological composition of the surface would be deduced. By virtue of the basic principles of design and operation of the instrument, the hyperspectral image data would be inherently spatially registered with the topographical data. In conoscopic holography, the object and reference beams of classical holography are replaced by the ordinary and extraordinary components generated by a single beam traveling through a birefringent, uniaxial crystal. In the basic conoscopic configuration, a laser light is projected onto a specimen and the resulting illuminated spot becomes a point source of diffuse light that propagates in every direction. The laser beam is rasterscanned in two dimensions (x and y) perpendicular to the beam axis (z), and at each x,y location, the pattern of interference between the ordinary and extraordinary rays is recorded. The recorded interferogram constitutes the conoscopic hologram. Of particular significance for the proposed instrument is that the conoscopic hologram contains information on the z coordinate (height) of the illuminated surface spot. Hence, a topographical map of the specimen is constructed point-by-point by rastering the laser beam in the x and y directions and correlating the x and y coordinates with the z information obtained from the interferograms. Conoscopic imaging is an established method, and conoscopic laboratory instruments for surface metrology are commercially available. In Raman spectroscopy of a surface, one measures the spectrum of laser light scattered inelastically from a laser-illuminated spot on the surface. The wavelengths of the inelastically scattered light differ from that of the incident laser beam by amounts that correspond to the energies of molecular vibrations. The resulting vibrational spectrum can be used to identify the molecules. Raman spectroscopy is a standard laboratory technique for identifying mineralogical, biological, and other specific chemical compositions.

  16. Measuring Rocket Engine Temperatures with Hydrogen Raman Spectroscopy

    NASA Technical Reports Server (NTRS)

    Wehrmeyer, Joseph A.

    2002-01-01

    Laser-based combustion diagnostics, such as single-pulse UV Raman spectroscopy and visible Raman spectroscopy, have been successfully applied to optically-accessible rocket-like test articles. If an independent pressure measurement is available, Raman major species concentration measurements can also provide a temperature measurement. However it is desirable to obtain a Raman-derived temperature measurement without the need for simultaneous pressure measurement, especially when chamber pressure may vary spatially. This report describes Raman temperature measurements obtained by exploiting the variation in shape of the H2 Raman spectrum. Hydrogen is advantageous since it is ubiquitous in H2-O2 systems and its Raman spectrum is simpler than for other diatomics. However the influence of high pressure on the H2 Raman spectrum must be investigated. At moderate pressures, well below those of rocket engines, the Raman spectra of O2 and N2 are known to become featureless due to collisional broadening.

  17. Raman Spectroscopy of SWNTs in Zeolite Crystals

    NASA Astrophysics Data System (ADS)

    Hulman, M.; Li, L.; Tang, Z. K.; Dubay, O.; Kresse, G.; Kuzmany, H.

    2003-10-01

    Single wall carbon nanotubes with diameter 0.4 nm grown in the channels of AlPO4-5 crystals were studied by Raman spectroscopy and ab initio density functional calculation. It was found that only two types of nanotubes with different chiralities, (5,0) and (4,2), were responsible for the observed spectra. The frequencies of the radial breathing modes were reliably assigned. A strong response was observed for frequencies around 1250 cm-1. The laser excitation energy of 2.2 eV separates two regions with different line shapes for the G band.

  18. Zeolite-sorbate interactions from Raman spectroscopy

    SciTech Connect

    Buckley, R.G. ); Deckman, H.W.; Witzke, H.; McHenry, J.A. )

    1990-11-01

    Raman spectroscopy has been used as a direct structural probe to study sorbate-framework interactions for water sorption into the zeolite potassium-ZK5. Equilibrium adsorbate-induced deformations of intertetrahedral angles are quantitatively measured and analyzed in terms of a structural isotherm for each counterion site. All of the structural changes result from the first molecules sorbed. Kinetic studies of the structural deformation are used to determine a diffusion coefficient for the water molecules deforming the six-membered ring site of {approximately} 10{sup {minus}12} cm{sup 2} s{sup {minus}1}.

  19. Natural amber, copal resin and colophony investigated by UV-VIS, infrared and Raman spectrum

    NASA Astrophysics Data System (ADS)

    Rao, ZhiFan; Dong, Kun; Yang, XiaoYun; Lin, JinChang; Cui, XiaoYing; Zhou, RongFeng; Deng, Qing

    2013-08-01

    Natural amber, copal resin and colophony are have investigated by UV-VIS, infrared and Raman spectrum. In order to distinguish the natural amber, copal resin and colophony, we have successfully used the nondestructive examination (NDE) technology. The results show that UV-VIS could not distinguish these compositions. The infrared spectra can distinguish them, but the technology may destroy the specimen. The Raman spectra show three characteristic peaks of vibration near position 932 cm-1 and position 1179 cm-1 of copal resin, which confirm the existence of terpenes compounds in it. In the Raman spectra of colophony, the vibration characteristic peak at position 1589 cm-1, caused by the conjugate double bond of internal unsaturated resin acid, is the basis of the characteristic difference between colophony and natural amber. The advantages of the distinguished technology by Raman spectroscopy are convenient and nondestructive examination for natural amber, copal resin and colophony.

  20. Role of Raman spectroscopy and surface enhanced Raman spectroscopy in colorectal cancer

    PubMed Central

    Jenkins, Cerys A; Lewis, Paul D; Dunstan, Peter R; Harris, Dean A

    2016-01-01

    Colorectal cancer (CRC) is the fourth most common cancer in the United Kingdom and is the second largest cause of cancer related death in the United Kingdom after lung cancer. Currently in the United Kingdom there is not a diagnostic test that has sufficient differentiation between patients with cancer and those without cancer so the current referral system relies on symptomatic presentation in a primary care setting. Raman spectroscopy and surface enhanced Raman spectroscopy (SERS) are forms of vibrational spectroscopy that offer a non-destructive method to gain molecular information about biological samples. The techniques offer a wide range of applications from in vivo or in vitro diagnostics using endoscopic probes, to the use of micro-spectrometers for analysis of biofluids. The techniques have the potential to detect molecular changes prior to any morphological changes occurring in the tissue and therefore could offer many possibilities to aid the detection of CRC. The purpose of this review is to look at the current state of diagnostic technology in the United Kingdom. The development of Raman spectroscopy and SERS in clinical applications relation for CRC will then be discussed. Finally, future areas of research of Raman/SERS as a clinical tool for the diagnosis of CRC are also discussed. PMID:27190582

  1. UTI diagnosis and antibiogram using Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Kastanos, Evdokia; Kyriakides, Alexandros; Hadjigeorgiou, Katerina; Pitris, Constantinos

    2009-07-01

    Urinary tract infection diagnosis and antibiogram require a 48 hour waiting period using conventional methods. This results in ineffective treatments, increased costs and most importantly in increased resistance to antibiotics. In this work, a novel method for classifying bacteria and determining their sensitivity to an antibiotic using Raman spectroscopy is described. Raman spectra of three species of gram negative Enterobacteria, most commonly responsible for urinary tract infections, were collected. The study included 25 samples each of E.coli, Klebsiella p. and Proteus spp. A novel algorithm based on spectral ratios followed by discriminant analysis resulted in classification with over 94% accuracy. Sensitivity and specificity for the three types of bacteria ranged from 88-100%. For the development of an antibiogram, bacterial samples were treated with the antibiotic ciprofloxacin to which they were all sensitive. Sensitivity to the antibiotic was evident after analysis of the Raman signatures of bacteria treated or not treated with this antibiotic as early as two hours after exposure. This technique can lead to the development of new technology for urinary tract infection diagnosis and antibiogram with same day results, bypassing urine cultures and avoiding all undesirable consequences of current practice.

  2. Coronagraphic Notch Filter for Raman Spectroscopy

    NASA Technical Reports Server (NTRS)

    Cohen, David; Stirbl, Robert

    2004-01-01

    A modified coronagraph has been proposed as a prototype of improved notch filters in Raman spectrometers. Coronagraphic notch filters could offer alternatives to both (1) the large and expensive double or triple monochromators in older Raman spectrometers and (2) holographic notch filters, which are less expensive but are subject to environmental degradation as well as to limitations of geometry and spectral range. Measurement of a Raman spectrum is an exercise in measuring and resolving faint spectral lines close to a bright peak: In Raman spectroscopy, a monochromatic beam of light (the pump beam) excites a sample of material that one seeks to analyze. The pump beam generates a small flux of scattered light at wavelengths slightly greater than that of the pump beam. The shift in wavelength of the scattered light from the pump wavelength is known in the art as the Stokes shift. Typically, the flux of scattered light is of the order of 10 7 that of the pump beam and the Stokes shift lies in the wave-number range of 100 to 3,000 cm 1. A notch filter can be used to suppress the pump-beam spectral peak while passing the nearby faint Raman spectral lines. The basic principles of design and operation of a coronagraph offer an opportunity for engineering the spectral transmittance of the optics in a Raman spectrometer. A classical coronagraph may be understood as two imaging systems placed end to end, such that the first system forms an intermediate real image of a nominally infinitely distant object and the second system forms a final real image of the intermediate real image. If the light incident on the first telescope is collimated, then the intermediate image is a point-spread function (PSF). If an appropriately tailored occulting spot (e.g., a Gaussian-apodized spot with maximum absorption on axis) is placed on the intermediate image plane, then the instrument inhibits transmission of light from an on-axis source. However, the PSFs of off-axis light sources are formed off axis - that is, away from the occulting spot - so that they become refocused onto the final image plane.

  3. In vivo Raman spectroscopy of cervix cancers

    NASA Astrophysics Data System (ADS)

    Rubina, S.; Sathe, Priyanka; Dora, Tapas Kumar; Chopra, Supriya; Maheshwari, Amita; Krishna, C. Murali

    2014-03-01

    Cervix-cancer is the third most common female cancer worldwide. It is the leading cancer among Indian females with more than million new diagnosed cases and 50% mortality, annually. The high mortality rates can be attributed to late diagnosis. Efficacy of Raman spectroscopy in classification of normal and pathological conditions in cervix cancers on diverse populations has already been demonstrated. Our earlier ex vivo studies have shown the feasibility of classifying normal and cancer cervix tissues as well as responders/non-responders to Concurrent chemoradiotherapy (CCRT). The present study was carried out to explore feasibility of in vivo Raman spectroscopic methods in classifying normal and cancerous conditions in Indian population. A total of 182 normal and 132 tumor in vivo Raman spectra, from 63 subjects, were recorded using a fiberoptic probe coupled HE-785 spectrometer, under clinical supervision. Spectra were acquired for 5 s and averaged over 3 times at 80 mW laser power. Spectra of normal conditions suggest strong collagenous features and abundance of non-collagenous proteins and DNA in case of tumors. Preprocessed spectra were subjected to Principal Component-Linear Discrimination Analysis (PCLDA) followed by leave-one-out-cross-validation. Classification efficiency of ~96.7% and 100% for normal and cancerous conditions respectively, were observed. Findings of the study corroborates earlier studies and suggest applicability of Raman spectroscopic methods in combination with appropriate multivariate tool for objective, noninvasive and rapid diagnosis of cervical cancers in Indian population. In view of encouraging results, extensive validation studies will be undertaken to confirm the findings.

  4. Near-infrared Raman spectroscopy for in-vivo diagnosis of cervical dysplasia: a probability-based multi-class diagnostic algorithm

    NASA Astrophysics Data System (ADS)

    Majumder, Shovan K.; Kanter, Elizabeth; Robichaux Viehoever, Amy; Jones, Howard; Mahadevan-Jansen, Anita

    2007-02-01

    We report the development of a probability-based multi-class diagnostic algorithm to simultaneously distinguish highgrade dysplasia from low-grade dysplasia, squamous metaplasia as well as normal human cervical tissues using nearinfrared Raman spectra acquired in-vivo from the cervix of patients at the Vanderbilt University Medical Center. Extraction of diagnostic features from the Raman spectra uses the recently formulated theory of nonlinear Maximum Representation and Discrimination Feature (MRDF), and classification into respective tissue categories is based on the theory of Sparse Multinomial Logistic Regression (SMLR), a recent Bayesian machine-learning framework of statistical pattern recognition. The algorithm based on MRDF and SMLR was found to provide very good diagnostic performance with a predictive accuracy of ~90% based on leave-one-out cross validation in classifying the tissue Raman spectra into the four different classes, using histology as the "gold standard". The inherently multi-class nature of the algorithm facilitates a rapid and simultaneous classification of tissue spectra into various tissue categories without the need to train and heuristically combine multiple binary classifiers. Further, the probabilistic framework of the algorithm makes it possible to predict the posterior probability of class membership in discriminating the different tissue types.

  5. (Luminescence and Raman spectroscopy for biological analysis)

    SciTech Connect

    Vo-Dinh, Tuan.

    1990-06-14

    The traveler was invited to present a seminar on Immunofluorescence and Raman Fiberoptic Chemical Sensors'' at the Laboratory FOCAL of CEN-FAR, France. The traveler visited the CEN-FAR laboratories involved in laser-based spectroscopy and remote monitors and conducted scientific discussions with research staff at CEN-FAR. The traveler was also invited to present an invited lecture on Advances in Luminescence and Raman Spectroscopy for Chemical and Biological Analysis'' at the Laboratory of Molecular Photophysics and Photochemistry, University of Bordeaux, Talence, France. The traveler visited the laboratories involved in the development of luminescence techniques for the analysis of polyaromatic pollutants and related biomarkers. The traveler conducted discussions on potential research collaboration with scientists at the University of Bordeaux. The traveler was awarded a North atlantic Treaty Organization (NATO) Collaborative Grant to conduct joint research with Professor P. Viallet, head of the Laboratory of Quantitative Microfluorimetry, University of Perpignan. The traveler was involved in experimental luminescence studies of bioindicators of polyaromatic pollutants (DNA adducts, metabolites).

  6. Characterization and identification of contraband using UV resonant Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Lacey, Richard J.; Hayward, Ian P.; Sands, H. S.; Batchelder, David N.

    1997-02-01

    A range of explosives and narcotics have been examined using Raman spectroscopy with 244 nm excitation. This wavelength of excitation eliminates the fluorescence problems associated with excitation at visible wavelengths. Comparison with spectra obtained using visible excitation reveals that resonance Raman scattering is occurring. This results in simplified spectra, and enhanced Raman scattering efficiencies.

  7. INSTRUMENTATION FOR FAR INFRARED SPECTROSCOPY.

    SciTech Connect

    GRIFFITHS, P.R.; HOMES, C.

    2001-05-04

    Fourier transform spectrometers developed in three distinct spectral regions in the early 1960s. Pierre Connes and his coworkers in France developed remarkably sophisticated step-scan interferometers that permitted near-infrared spectra to be measured with a resolution of better than 0.0 1 cm{sup {minus}1}. These instruments may be considered the forerunners of the step-scan interferometers made by Bruker, Bio-Rad (Cambridge, MA, USA) and Nicolet although their principal application was in the field of astronomy. Low-resolution rapid-scanning interferometers were developed by Larry Mertz and his colleagues at Block Engineering (Cambridge, MA, USA) for remote sensing. Nonetheless, the FT-IR spectrometers that are so prevalent in chemical laboratories today are direct descendants of these instruments. The interferometers that were developed for far-infrared spectrometry in Gebbie's laboratory ,have had no commercial counterparts for at least 15 years. However, it could be argued that these instruments did as much to demonstrate the power of Fourier transform spectroscopy to the chemical community as any of the instruments developed for mid- and near-infrared spectrometry. Their performance was every bit as good as today's rapid-scanning interferometers. However, the market for these instruments is so small today that it has proved more lucrative to modify rapid-scanning interferometers that were originally designed for mid-infrared spectrometry than to compete with these instruments with slow continuous scan or step-scan interferometers.

  8. Spectroscopic characterization of biological agents using FTIR, normal Raman and surface-enhanced Raman spectroscopies

    NASA Astrophysics Data System (ADS)

    Luna-Pineda, Tatiana; Soto-Feliciano, Kristina; De La Cruz-Montoya, Edwin; Pacheco Londoño, Leonardo C.; Ríos-Velázquez, Carlos; Hernández-Rivera, Samuel P.

    2007-04-01

    FTIR, Raman spectroscopy and Surface Enhanced Raman Scattering (SERS) requires a minimum of sample allows fast identification of microorganisms. The use of this technique for characterizing the spectroscopic signatures of these agents and their stimulants has recently gained considerable attention due to the fact that these techniques can be easily adapted for standoff detection from considerable distances. The techniques also show high sensitivity and selectivity and offer near real time detection duty cycles. This research focuses in laying the grounds for the spectroscopic differentiation of Staphylococcus spp., Pseudomonas spp., Bacillus spp., Salmonella spp., Enterobacter aerogenes, Proteus mirabilis, Klebsiella pneumoniae, and E. coli, together with identification of their subspecies. In order to achieve the proponed objective, protocols to handle, cultivate and analyze the strains have been developed. Spectroscopic similarities and marked differences have been found for Spontaneous or Normal Raman spectra and for SERS using silver nanoparticles have been found. The use of principal component analysis (PCA), discriminate factor analysis (DFA) and a cluster analysis were used to evaluate the efficacy of identifying potential threat bacterial from their spectra collected on single bacteria. The DFA from the bacteria Raman spectra show a little discrimination between the diverse bacterial species however the results obtained from the SERS demonstrate to be high discrimination technique. The spectroscopic study will be extended to examine the spores produced by selected strains since these are more prone to be used as Biological Warfare Agents due to their increased mobility and possibility of airborne transport. Micro infrared spectroscopy as well as fiber coupled FTIR will also be used as possible sensors of target compounds.

  9. Infrared Spectroscopy as a Chemical Fingerprinting Tool

    NASA Technical Reports Server (NTRS)

    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.

  10. Discrimination of liver malignancies with 1064 nm dispersive Raman spectroscopy

    PubMed Central

    Pence, Isaac J.; Patil, Chetan A.; Lieber, Chad A.; Mahadevan-Jansen, Anita

    2015-01-01

    Raman spectroscopy has been widely demonstrated for tissue characterization and disease discrimination, however current implementations with either 785 or 830 nm near-infrared (NIR) excitation have been ineffectual in tissues with intense autofluorescence such as the liver. Here we report the use of a dispersive 1064 nm Raman system using a low-noise Indium-Gallium-Arsenide (InGaAs) array to discriminate highly autofluorescent bulk tissue ex vivo specimens from healthy liver, adenocarcinoma, and hepatocellular carcinoma (N = 5 per group). The resulting spectra have been combined with a multivariate discrimination algorithm, sparse multinomial logistic regression (SMLR), to predict class membership of healthy and diseased tissues, and spectral bands selected for robust classification have been extracted. A quantitative metric called feature importance is defined based on classification outputs and is used to guide the association of spectral features with biological indicators of healthy and diseased liver tissue. Spectral bands with high feature importance for healthy and liver tumor specimens include retinol, heme, biliverdin, or quinones (1595 cm−1); lactic acid (838 cm−1); collagen (873 cm−1); and nucleic acids (1485 cm−1). Classification performance in both binary (normal versus tumor, 100% sensitivity and 89% specificity) and three-group cases (classification accuracy: normal 89%, adenocarcinoma 74%, hepatocellular carcinoma 64%) indicates the potential for accurately separating healthy and cancerous tissues and suggests implications for utilizing Raman techniques during surgical guidance in liver resection. PMID:26309739

  11. Quantitative analysis of vitamin A using Fourier transform Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Hancewicz, Thomas M.; Petty, Chris

    1995-11-01

    Near infrared Fourier transform Raman spectroscopy has been successfully used to quantitatively analyze vitamin A additives in a sorbitan mono-oleate base vehicle. Although measurements can be made on the raw materials, their high viscosity causes them to be difficult to handle in an industrial testing lab. Accurate quantitation is possible using a simple dilution of the sample. This reduces the overall measurement time by speeding up preparation and clean-up. Results are quantified over a range of 0.05 ml -1 up to 1 mg ml -1 using a partial least-squares analysis model. A discussion is made of factors affecting quantitative analysis using FT Raman instrumentation in an industrial environment. Application of the multiplicative scatter correction (MSC) as a pretreatment step for Raman data is discussed with reference to the partial least squares (PLS) calibration. A discussion is presented to the information imbedded in the latent PLS factors and how analysis of these factors can often add to an understanding of the chemical information being modeled.

  12. Evaluating internal maturity of tomatoes using spatially offset Raman spectroscopy

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Spatially offset Raman spectroscopy technique was investigated for evaluating internal maturity of intact tomatoes. A Raman spectroscopy system was assembled to acquire spatially offset spectra in the wavenumber range of 200–2500 cm–1. A 785-nm laser was used as the excitation source and the measure...

  13. Raman spectroscopy of the mineral rhodonite

    NASA Astrophysics Data System (ADS)

    Mills, Stuart J.; Frost, Ray L.; Kloprogge, J. Theo; Weier, Matt L.

    2005-11-01

    The mineral rhodonite an orthosilicate has been characterised by Raman spectroscopy. The Raman spectra of three rhodonites from Broken Hill, Pachapaqui and Franklin were compared and found to be similar. The spectra are characterised by an intense band at around 1000 cm -1 assigned to the ν1 symmetric stretching mode and three bands at 989, 974 and 936 cm -1 assigned to the ν3 antisymmetric stretching modes of the SiO 4 units. An intense band at around 667 cm -1 was assigned to the ν4 bending mode and showed additional bands exhibiting loss of degeneracy of the SiO 4 units. The low wave number region of rhodonite is complex. A strong band at 421.9 cm -1 is attributed to the ν2 bending mode. The spectra of the three rhodonite mineral samples are similar but subtle differences are observed. It is proposed that these differences depend upon the cationic substitution of Mn by Ca and/or Fe 2+ and Mg.

  14. Raman spectroscopy of the mineral rhodonite.

    PubMed

    Mills, Stuart J; Frost, Ray L; Kloprogge, J Theo; Weier, Matt L

    2005-11-01

    The mineral rhodonite an orthosilicate has been characterised by Raman spectroscopy. The Raman spectra of three rhodonites from Broken Hill, Pachapaqui and Franklin were compared and found to be similar. The spectra are characterised by an intense band at around 1000 cm(-1) assigned to the nu(1) symmetric stretching mode and three bands at 989, 974 and 936 cm(-1) assigned to the nu(3) antisymmetric stretching modes of the SiO(4) units. An intense band at around 667 cm(-1) was assigned to the nu(4) bending mode and showed additional bands exhibiting loss of degeneracy of the SiO(4) units. The low wave number region of rhodonite is complex. A strong band at 421.9 cm(-1) is attributed to the nu(2) bending mode. The spectra of the three rhodonite mineral samples are similar but subtle differences are observed. It is proposed that these differences depend upon the cationic substitution of Mn by Ca and/or Fe(2+) and Mg. PMID:16257710

  15. Measurement of clathrate hydrates via Raman spectroscopy

    USGS Publications Warehouse

    Sum, A.K.; Burruss, R.C.; Sloan, E.D., Jr.

    1997-01-01

    Raman spectra of clathrate hydrate guest molecules are presented for three known structures (I (sI), II (sII), and H (sH)) in the following systems: CH4 (sI), CO2 (sI), C3H8 (sII), CH4 + CO2 (sI), CD4 + C3H8 (sII), CH4 + N2 (sI), CH4 + THF-d8 (sII), and CH4 + C7D14 (sH). Relative occupancy of CH4 in the large and small cavities of sI were determined by deconvoluting the ??1 symmetric bands, resulting in hydration numbers of 6.04 ?? 0.03. The frequency of the ??1 bands for CH4 in structures I, II, and H differ statistically, so that Raman spectroscopy is a potential tool to identify hydrate crystal structure. Hydrate guest compositions were also measured for two vapor compositions of the CH4 + CO2 system, and they compared favorably with predictions. The large cavities were measured to be almost fully occupied by CH4 and CO2, whereas only a small fraction of the small cavities are occupied by CH4. No CO2 was found in the small cavities. Hydration numbers from 7.27 to 7.45 were calculated for the mixed hydrate.

  16. Urinalysis by surface-enhanced Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Farquharson, Stuart; Lee, Yuan-Hsiang; Kwon, Hyeog; Shahriari, Mahmoud; Rainey, Petrie

    2000-01-01

    The overall objective of this Small Business Technology Transfer Research program is the development of a fiber optic sensor suitable for surface-enhanced Raman spectroscopy that provides reversible, reproducible, quantitative measurements of trace chemicals. The sensor is intended to benefit NASA and the International Space Station in several areas. For example, the sensor could provide real-time measurements for space-based research in the areas of chemistry and biotechnology, it could provide continuous water quality monitoring in the life support systems, or it could provide astronaut health monitoring through urine and blood chemical analysis. This paper describes the development of the SERS based sensor and its application to astronaut health monitoring through urinalysis. .

  17. Combined fiber probe for fluorescence lifetime and Raman spectroscopy.

    PubMed

    Dochow, Sebastian; Ma, Dinglong; Latka, Ines; Bocklitz, Thomas; Hartl, Brad; Bec, Julien; Fatakdawala, Hussain; Marple, Eric; Urmey, Kirk; Wachsmann-Hogiu, Sebastian; Schmitt, Michael; Marcu, Laura; Popp, Jürgen

    2015-11-01

    In this contribution we present a dual modality fiber optic probe combining fluorescence lifetime imaging (FLIm) and Raman spectroscopy for in vivo endoscopic applications. The presented multi-spectroscopy probe enables efficient excitation and collection of fluorescence lifetime signals for FLIm in the UV/visible wavelength region, as well as of Raman spectra in the near-IR for simultaneous Raman/FLIm imaging. The probe was characterized in terms of its lateral resolution and distance dependency of the Raman and FLIm signals. In addition, the feasibility of the probe for in vivo FLIm and Raman spectral characterization of tissue was demonstrated. Graphical Abstract An image comparison between FLIm and Raman spectroscopy acquired with the bimodal probe onseveral tissue samples. PMID:26093843

  18. Synthesis, Rietveld refinements, Infrared and Raman spectroscopy studies of the sodium diphosphate NaCryFe1-yP2O7 (0 ≤ y ≤ 1)

    NASA Astrophysics Data System (ADS)

    Bih, H.; Saadoune, I.; Bih, L.; Mansori, M.; ToufiK, H.; Fuess, H.; Ehrenberg, H.

    2016-01-01

    In the present study we report on the synthesis and crystal structure studies of NaCryFe1-yP2O7 sodium diphosphate solid solution (0 ≤ y ≤ 1). The X-ray diffraction shows that these compounds are isostructural with NaFeP2O7 and NaCrP2O7 (space group P21/c (C2h5) Z = 4). The Rietveld refinements based on the XRD patterns show the existence of a continuous solid solution over the whole composition range (0 ≤ y ≤ 1). A continuous evolution of the monoclinic unit cell parameters was obtained. The transition metal ions (Cr3+ and/or Fe3+) connect the diphosphate anions forming a three-dimensional network with cages filled by Na+ cations. IR and Raman spectra have been interpreted using factor group analysis. A small shift of the band frequencies is observed when Fe is substituted by Cr. The POP bridge angles are determined from Lazarev's relation and agree well with those deduced from the crystal structure refinement.

  19. Raman spectroscopy of human saliva for acute myocardial infarction detection

    NASA Astrophysics Data System (ADS)

    Chen, Maowen; Chen, Yuanxiang; Wu, Shanshan; Huang, Wei; Lin, Jinyong; Weng, Guo-Xing; Chen, Rong

    2014-09-01

    Raman spectroscopy is a rapidly non-invasive technique with great potential for biomedical research. The aim of this study was to evaluate the feasibility of using Raman spectroscopy of human saliva for acute myocardial infarction (AMI) detection. Raman spectroscopy measurements were performed on two groups of saliva samples: one group from patients (n=30) with confirmed AMI and the other group from healthy controls (n=31). The diagnostic performance for differentiating AMI saliva from normal saliva was evaluated by multivariate statistical analysis. The combination of principal component analysis (PCA) and linear discriminate analysis (LDA) of the measured Raman spectra separated the spectral features of the two groups into two distinct clusters with little overlaps, rendering the sensitivity of 80.0% and specificity of 80.6%. The results from this exploratory study demonstrated that Raman spectroscopy of human saliva can serve as a potentially clinical tool for rapid AMI detection and screening.

  20. Raman Spectroscopy of Optically Trapped Single Biological Micro-Particles

    PubMed Central

    Redding, Brandon; Schwab, Mark J.; Pan, Yong-le

    2015-01-01

    The combination of optical trapping with Raman spectroscopy provides a powerful method for the study, characterization, and identification of biological micro-particles. In essence, optical trapping helps to overcome the limitation imposed by the relative inefficiency of the Raman scattering process. This allows Raman spectroscopy to be applied to individual biological particles in air and in liquid, providing the potential for particle identification with high specificity, longitudinal studies of changes in particle composition, and characterization of the heterogeneity of individual particles in a population. In this review, we introduce the techniques used to integrate Raman spectroscopy with optical trapping in order to study individual biological particles in liquid and air. We then provide an overview of some of the most promising applications of this technique, highlighting the unique types of measurements enabled by the combination of Raman spectroscopy with optical trapping. Finally, we present a brief discussion of future research directions in the field. PMID:26247952

  1. Raman Spectroscopy of Lithium Hydride Corrosion: Selection of an Appropriate Excitation Wavelength to Minimize Fluorescence

    SciTech Connect

    Stowe, A. C.; Smyrl, N. R.

    2011-05-26

    The recent interest in a hydrogen-based fuel economy has renewed research into metal hydride chemistry. Many of these compounds react readily with water to release hydrogen gas and form a caustic. Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFT) has been used to study the hydrolysis reaction. The LiOH stretch appears at 3670 cm{sup -1}. Raman spectroscopy is a complementary technique that employs monochromatic excitation (laser) allowing access to the low energy region of the vibrational spectrum (<600 cm{sup -1}). Weak scattering and fluorescence typically prevent Raman from being used for many compounds. The role of Li{sub 2}O in the moisture reaction has not been fully studied for LiH. Li{sub 2}O can be observed by Raman while being hidden in the Infrared spectrum.

  2. SEM, EDX, Infrared and Raman spectroscopic characterization of the silicate mineral yuksporite

    NASA Astrophysics Data System (ADS)

    Frost, Ray L.; López, Andrés; Scholz, Ricardo; Theiss, Frederick L.; Romano, Antônio Wilson

    2015-02-01

    The mineral yuksporite (K,Ba)NaCa2(Si,Ti)4O11(F,OH)ṡH2O has been studied using the combination of SEM with EDX and vibrational spectroscopic techniques of Raman and infrared spectroscopy. Scanning electron microscopy shows a single pure phase with cleavage fragment up to 1.0 mm. Chemical analysis gave Si, Al, K, Na and Ti as the as major elements with small amounts of Mn, Ca, Fe and REE. Raman bands are observed at 808, 871, 930, 954, 980 and 1087 cm-1 and are typical bands for a natural zeolite. Intense Raman bands are observed at 514, 643 and 668 cm-1. A very sharp band is observed at 3668 cm-1 and is attributed to the OH stretching vibration of OH units associated with Si and Ti. Raman bands resolved at 3298, 3460, 3562 and 3628 cm-1 are assigned to water stretching vibrations.

  3. SEM, EDX, infrared and Raman spectroscopic characterization of the silicate mineral yuksporite.

    PubMed

    Frost, Ray L; López, Andrés; Scholz, Ricardo; Theiss, Frederick L; Romano, Antônio Wilson

    2015-02-25

    The mineral yuksporite (K,Ba)NaCa2(Si,Ti)4O11(F,OH)⋅H2O has been studied using the combination of SEM with EDX and vibrational spectroscopic techniques of Raman and infrared spectroscopy. Scanning electron microscopy shows a single pure phase with cleavage fragment up to 1.0 mm. Chemical analysis gave Si, Al, K, Na and Ti as the as major elements with small amounts of Mn, Ca, Fe and REE. Raman bands are observed at 808, 871, 930, 954, 980 and 1087 cm(-1) and are typical bands for a natural zeolite. Intense Raman bands are observed at 514, 643 and 668 cm(-1). A very sharp band is observed at 3668 cm(-1) and is attributed to the OH stretching vibration of OH units associated with Si and Ti. Raman bands resolved at 3298, 3460, 3562 and 3628 cm(-1) are assigned to water stretching vibrations. PMID:25240833

  4. Infrared spectroscopy in biomedical diagnostics

    NASA Astrophysics Data System (ADS)

    Afanasyeva, Natalia I.; Kolyakov, Sergei F.; Letokhov, Vladilen S.; Artioushenko, Vjacheslav G.; Golovkina, Viktoriya N.

    1998-01-01

    Fiberoptic evanescent wave Fourier transform infrared (FEW- FTIR) spectroscopy using fiberoptic sensors operated in the attenuated total reflection (ATR) regime in the middle infrared (IR) region of the spectrum (850 - 1850 cm-1) has recently found application in the diagnostics of tissues. The method is suitable for noninvasive and rapid (seconds) direct measurements of the spectra of normal and pathological tissues in vitro, ex vivo and in vivo. The aim of our studies is the express testing of various tumor tissues at the early stages of their development. The method is expected to be further developed for endoscopic and biopsy applications. We measured in vivo the skin normal and malignant tissues on surface (directly on patients) in various cases of basaloma, melanoma and nevus. The experiments were performed in the operating room for measurements of skin in the depth (under/in the layers of epidermis), human breast, stomach, lung, kidney tissues. The breast and skin tissues at different stages of tumor or cancer were distinguished very clearly in spectra of amide, side cyclic and noncyclic hydrogen bonded fragments of amino acid residuals, phosphate groups and sugars. Computer monitoring is being developed for diagnostics.

  5. Raman spectroscopy of bismuth silicon oxide single crystals grown by the Czochralski technique

    NASA Astrophysics Data System (ADS)

    Lazarević, Z.; Kostić, S.; Radojević, V.; Romčević, M.; Gilić, M.; Petrović-Damjanović, M.; Romčević, N.

    2013-11-01

    In this work, single crystals of bismuth silicon oxide (BSO; Bi12SiO20) have been grown by the Czochralski method. The growth conditions were studied. The critical diameter and the critical rate of rotation were calculated. Suitable polishing and etching solutions were determined. The structure of the Bi12SiO20 has been investigated by x-ray diffraction (XRD), and Raman and Fourier transform infrared spectroscopy (FTIR) spectroscopy. The results obtained are discussed and compared with the published data. The pale yellow Bi12SiO20 single crystals prepared were without cores. Using spectroscopic measurements 19 Raman and 5 IR modes were observed.

  6. From Femtosecond Dynamics to Breast Cancer Diagnosis by Raman Spectroscopy

    NASA Astrophysics Data System (ADS)

    Abramczyk, H.; Placek, I.; BroŻek-Płuska, B.; Kurczewski, K.; Morawiec, Z.; Tazbir, M.

    2007-12-01

    This paper presents new results based on Raman spectroscopy and demonstrates its utilisation as a diagnostic and development tool with the key advantage in breast cancer research. Applications of Raman spectroscopy in cancer research are in the early stages of development. However, research presented here as well as performed in a few other laboratories demonstrate the ability of Raman spectroscopy to accurately characterize cancer tissue and distinguish between normal, malignant and benign types. The main goals of bio-Raman spectroscopy at this stage are threefold. Firstly, the aim is to develop the diagnostic ability of Raman spectroscopy so it can be implemented in a clinical environment, producing accurate and rapid diagnoses. Secondly, the aim is to optimize the technique as a diagnostic tool for the non-invasive real time medical applications. Thirdly, the aim is to formulate some hypothesis based on Raman spectroscopy on the molecular mechanism which drives the transformation of normal human cells into highly malignant derivatives. To the best of our knowledge, this is the most statistically reliable report on Raman spectroscopy-based diagnosis of breast cancers among the world women population.

  7. Analysis of hydrocarbon fuel properties by means of Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Flatley, Martin W.

    The project is focused on the determination of Raman spectra of hydrocarbon fuel samples using a spectrometer employing a silicon linear array detector which has a spectral range of 400 nm to 1.1 mum. The spectra are processed using chemometric techniques in order to determine the concentrations of the tracked blend components and analytical values that are used to ensure that desired specifications are achieved. The verification is based on the American Standard Testing Methods procedures for the determination of the motor, research, and road octane numbers, simulated distillation and Reid vapour pressure. Blending is one of the most important steps in the final production of hydrocarbon fuels; as many as ten complex components are mixed to achieve the desired properties of the final product. Traditionally, blending relies on well-established analytical methods such as gas chromatography for component and simulated distillation analysis, knock engines and near infrared spectroscopy for octane analysis. All of these methods are reliable and accurate, but their results are not available in real time but rather with a substantial delay, since it is in the nature of the methods that the sample must be transported from a test site to the site where the instrument is located. Additional time is required for performing the analytical procedure; e.g. the results of a gas chromatography analysis are only available from minutes to hours after the sample has been introduced into the instrument. Consequently, the results, although accurate, become only available after the process of blending has been completed. The thesis describes an implementation of a Raman spectroscopic method, which is novel in the given context, since it allows monitoring and control of the blending process online, in real time. A Raman spectrometer was designed, using a solid state laser for excitation (785 nm, 800 mW), a blazed grating for the diffraction (600 lines-per-millimeter, 750 nm blaze, 635 nm spectral range). The spectrometer was integrated with a silicon, linear array detector, cooled with a Peltier effect stack. In order to make the optical system of the spectrometer suitable for industrial use, the instrument comprised optical fiber conduits that have alleviated the alignment difficulties, eliminated the sample transport delay, and allowed the sample collection via an optical probe. The spectrometer has been tested in an industrial environment and the results obtained compared with the data yielded by the traditional analytical method of gas chromatography, and the contemporary near infrared spectroscopy. For benzene, which was used as a standard, the noise-limited detection limit of the spectrometer was 1600 ppmv for the Raman spectrometer, which compares to the detection limit of 5000 ppmv of the near infrared spectrometer, and the typical value of 10 ppm yielded by a gas chromatograph. The time interval between the sampling and availability of results was from 10 to 30 seconds for the near infrared the Raman instruments, which compared favourably with the approximately 5 to 120 minute interval required in gas chromatography.

  8. Raman spectroscopy of gliomas: an exploratory study

    NASA Astrophysics Data System (ADS)

    Shenoy, Mahesh; Hole, Arti R.; Shridhar, E.; Moiyadi, Aliasgar V.; Krishna, C. Murali

    2014-03-01

    Gliomas are extremely infiltrative type of brain cancers, the borders of which are difficult to locate. Gliomas largely consist of tumors of astrocytic or oligodendroglial lineage. Usually stereotactic surgery is performed to obtain tumor tissue sample. Complete excision of these tumors with preservation of uninvolved normal areas is important during brain tumor surgeries. The present study was undertaken to explore feasibility of classifying abnormal and normal glioma tissues with Raman spectroscopy (RS). RS is a nondestructive vibrational spectroscopic technique, which provides information about molecular composition, molecular structures and molecular interactions in tissue. Postoperated 33 (20-abnormal and 13-normal) gliomas tissue samples of different grades were collected under clinical supervision. Five micron section from tissue sample was used for confirmatory histopathological diagnosis while the remaining tissue was placed on CaF2 window and spectra were acquired using a fiberoptic-probe-coupled HE-785 Raman-spectrometer. Spectral acquisition parameters were laser power-80mW, integration-20s and averaged over 3 accumulations. Spectra were pre-processed and subjected to unsupervised Principal-Component Analysis (PCA) to identify trends of classification. Supervised PC-LDA (Principal-Component-Linear-Discriminant Analysis) was used to develop standard-models using spectra of 12 normal and abnormal specimens each. Leave-one-out crossvalidation yielded classification-efficiency of 90% and 80% for normal and abnormal conditions, respectively. Evaluation with an independent-test data-set comprising of 135 spectra of 9 samples provided sensitivity of 100% and specificity of 70%. Findings of this preliminary study may pave way for objective tumor margin assessment during brain surgery.

  9. Polymorph characterization of active pharmaceutical ingredients (APIs) using low-frequency Raman spectroscopy.

    PubMed

    Larkin, Peter J; Dabros, Marta; Sarsfield, Beth; Chan, Eric; Carriere, James T; Smith, Brian C

    2014-01-01

    Polymorph detection, identification, and quantitation in crystalline materials are of great importance to the pharmaceutical industry. Vibrational spectroscopic techniques used for this purpose include Fourier transform mid-infrared (FT-MIR) spectroscopy, Fourier transform near-infrared (FT-NIR) spectroscopy, Raman spectroscopy, and terahertz (THz) and far-infrared (FIR) spectroscopy. Typically, the fundamental molecular vibrations accessed using high-frequency Raman and MIR spectroscopy or the overtone and combination of bands in the NIR spectra are used to monitor the solid-state forms of active pharmaceutical ingredients (APIs). The local environmental sensitivity of the fundamental molecular vibrations provides an indirect probe of the long-range order in molecular crystals. However, low-frequency vibrational spectroscopy provides access to the lattice vibrations of molecular crystals and, hence, has the potential to more directly probe intermolecular interactions in the solid state. Recent advances in filter technology enable high-quality, low-frequency Raman spectra to be acquired using a single-stage spectrograph. This innovation enables the cost-effective collection of high-quality Raman spectra in the 200-10 cm(-1) region. In this study, we demonstrate the potential of low-frequency Raman spectroscopy for the polymorphic characterization of APIs. This approach provides several benefits over existing techniques, including ease of sampling and more intense, information-rich band structures that can potentially discriminate among crystalline forms. An improved understanding of the relationship between the crystalline structure and the low-frequency vibrational spectrum is needed for the more widespread use of the technique. PMID:25014842

  10. Raman and infrared study of hydroxyl sites in natural uvite, fluor-uvite, magnesio-foitite, dravite and elbaite tourmalines

    NASA Astrophysics Data System (ADS)

    Fantini, C.; Tavares, M. C.; Krambrock, K.; Moreira, R. L.; Righi, A.

    2014-04-01

    We present the Raman and infrared spectra of different tourmaline species in the spectral range associated with the hydroxyl stretching modes, investigated through polarized Raman spectroscopy. Different lineshapes are observed for the OH spectra in uvite, fluor-uvite, magnesio-foitite, dravite and elbaite samples, and can be related to the coordination of OH in the two different structural V[O(3)]- and W[O(1)]-occupied sites. Local arrangements around the two different OH sites were assigned, and different ion substitutions for these five tourmaline species were identified. Our work with polarized Raman spectroscopy revealed that OH-stretching modes are described by totally symmetric, irreducible representations.

  11. μ-Raman and infrared reflectance spectroscopy characterization of (Lu1-xGdx)2SiO5 solid solution single crystals doped with Dy3+ or Sm3+

    NASA Astrophysics Data System (ADS)

    Bińczyk, M.; Głowacki, M.; Łapiński, A.; Berkowski, M.; Runka, T.

    2016-04-01

    Single crystals of Lu2SiO5:5 at% Dy3+ - LSO:5Dy,(Lu0.6Gd0.4)2SiO5:4 at% Dy3+ - 60LGSO:4Dy and (Lu0.4Gd0.6)2SiO5:5 at% Sm3+ - 40LGSO:5Sm were obtained by the Czochralski method. It was found that the crystallographic structure of investigated crystals is isostructural with Lu2SiO5 which crystallizes in monoclinic system within a space group C2/c. Detailed spectroscopic analysis in a wide spectral region was carried out for these three solid solution crystals using two complementary techniques polarized Raman and infrared reflectance spectroscopy. Additional interesting information for the low-wavenumber range phonons were obtained using an NExT filter. The red shift of almost all modes with increasing gadolinium content was observed. It results from an increase in the lattice constants. The change in the splitting of the most intense symmetric stretching mode ν1 assigned to vibrations of SiO4 tetrahedra was observed with increasing gadolinium content. The spectral distance between the two components of this mode decreased from 23 cm-1 for LSO:5Dy through 20 cm-1 for 60LGSO:4Dy to 14 cm-1 for 40LGSO:5Sm. Analysis of vibrational spectra provides the information about structural changes and increase in crystal structure disorder with increasing gadolinium content. Increasing disorder observed in vibrational spectra indicates the possibility of substantial broadening of spectral lines of optically active ions in luminescence spectra.

  12. Near-field Raman spectroscopy of nanocarbon materials.

    PubMed

    Lapin, Zachary J; Beams, Ryan; Cançado, Luiz Gustavo; Novotny, Lukas

    2015-01-01

    Nanocarbon materials, including sp(2) hybridized two-dimensional graphene and one-dimensional carbon nanotubes, and sp(1) hybridized one-dimensional carbyne, are being considered for the next generation of integrated optoelectronic devices. The strong electron-phonon coupling present in these nanocarbon materials makes Raman spectroscopy an ideal tool to study and characterize the material and device properties. Near-field Raman spectroscopy combines non-destructive chemical, electrical, and structural specificity with nanoscale spatial resolution, making it an ideal tool for studying nanocarbon systems. Here we use near-field Raman spectroscopy to study strain, defects, and doping in different nanocarbon systems. PMID:26402621

  13. Periodontitis diagnostics using resonance Raman spectroscopy on saliva

    NASA Astrophysics Data System (ADS)

    Gonchukov, S.; Sukhinina, A.; Bakhmutov, D.; Biryukova, T.; Tsvetkov, M.; Bagratashvily, V.

    2013-07-01

    In view of its wealth of molecular information, Raman spectroscopy has been the subject of active biomedical research. The aim of this work is Raman spectroscopy (RS) application for the determination of molecular biomarkers in saliva with the objective of early periodontitis detection. As was shown in our previous study, carotenoids contained in saliva can be molecular fingerprint information for the periodontitis level. It is shown here that the carotenoid RS lines at wavenumbers of 1156 and 1524 cm-1 can be easily detected and serve as reliable biomarkers of periodontitis using resonance Raman spectroscopy of dry saliva.

  14. Investigation of biomineralization by Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Fatscher, Robert William

    Biomineralization is a process in which living organism grow composite materials consisting of inorganic and organic materials. This produces a composite material consisting of both inorganic and organic components, with superior mechanical properties. In the human body bone and dentin are both examples of biominerals. In this research Raman spectroscopy was used to characterize dentin from mice and human teeth, to determine composition. In the mouse tooth samples areas of irregular dentin were found, along the inside of the tooth, to be in the process of mineralization. By analyzing the samples along these areas we were able to determine the composition of dentin and track how it changed in these area. By analysis of the mineral to matrix ratio the areas of irregular dentin were determined to have less mineral present. Observations of other organic components and collagen in increased concentrations in this area suggested these area were in the process of biomineralization. The understanding of the structure of dentin and its biomineralization process is of crucial importance when trying reproduce dentin. Scientists and engineers are able to produce dentin minerals in vitro by culturing various dental stem cells. The ability to create dentin mineral from cells could lead to methods of repairing dentin in patients, or even lead to the creation of a completely engineered tooth. While dentin-like materials can be produced in a laboratory environment, analysis and comparison of the composition of these materials must be performed to ensure the mineral produced is consistent with dentin. Mineralized nodules from six different dental stem cell lines were cultured to produce a mineralized deposit. Utilizing Raman spectroscopy, we were able to determine cell source dependent differences in a variety of dental stem cells, and compare the mineral produced to native dentin. Orthopedic implants are implants used to replace damaged bone, examples include knee, hip and dental implants. These implants are designed to osteointegrate with the native healthy tissues in order to create a functionally stable and structural interface. Biomaterials such as hydroxyapatite and titania are known to increase the rate of bone regeneration in vivo.1 By accelerating the early response of bone forming cells to these implants, better fixation is achieved between the implant and the bone, shortening recovery times and increasing the viability of these implants. In the last part of this research an investigation of osteoblasts cultured at 14 days on five different heat-treated titania substrates was investigated by Raman spectroscopy, in order to observe the initial cellular response to the titania substrates. The heat-treatment of titania changes the amount of oxygen on it's surface which in turn effects the surface energy. A change in the surface energy of a material will affect the cellular response, by culturing cells on various heat-treated titania substrates a relationship between the surface energy and cellular response can be investigated. A faster cellular response would lead to an increased rate of bone regeneration shortening healing times and allowing for better fixation of the implant.

  15. Sensitivity of Raman spectroscopy to normal patient variability

    PubMed Central

    Vargis, Elizabeth; Byrd, Teresa; Logan, Quinisha; Khabele, Dineo; Mahadevan-Jansen, Anita

    2011-01-01

    Many groups have used Raman spectroscopy for diagnosing cervical dysplasia; however, there have been few studies looking at the effect of normal physiological variations on Raman spectra. We assess four patient variables that may affect normal Raman spectra: Race/ethnicity, body mass index (BMI), parity, and socioeconomic status. Raman spectra were acquired from a diverse population of 75 patients undergoing routine screening for cervical dysplasia. Classification of Raman spectra from patients with a normal cervix is performed using sparse multinomial logistic regression (SMLR) to determine if any of these variables has a significant effect. Results suggest that BMI and parity have the greatest impact, whereas race/ethnicity and socioeconomic status have a limited effect. Incorporating BMI and obstetric history into classification algorithms may increase sensitivity and specificity rates of disease classification using Raman spectroscopy. Studies are underway to assess the effect of these variables on disease. PMID:22112136

  16. Sensitivity of Raman spectroscopy to normal patient variability

    NASA Astrophysics Data System (ADS)

    Vargis, Elizabeth; Byrd, Teresa; Logan, Quinisha; Khabele, Dineo; Mahadevan-Jansen, Anita

    2011-11-01

    Many groups have used Raman spectroscopy for diagnosing cervical dysplasia; however, there have been few studies looking at the effect of normal physiological variations on Raman spectra. We assess four patient variables that may affect normal Raman spectra: Race/ethnicity, body mass index (BMI), parity, and socioeconomic status. Raman spectra were acquired from a diverse population of 75 patients undergoing routine screening for cervical dysplasia. Classification of Raman spectra from patients with a normal cervix is performed using sparse multinomial logistic regression (SMLR) to determine if any of these variables has a significant effect. Results suggest that BMI and parity have the greatest impact, whereas race/ethnicity and socioeconomic status have a limited effect. Incorporating BMI and obstetric history into classification algorithms may increase sensitivity and specificity rates of disease classification using Raman spectroscopy. Studies are underway to assess the effect of these variables on disease.

  17. Clinical instrumentation and applications of Raman spectroscopy.

    PubMed

    Pence, Isaac; Mahadevan-Jansen, Anita

    2016-03-29

    Clinical diagnostic devices provide new sources of information that give insight about the state of health which can then be used to manage patient care. These tools can be as simple as an otoscope to better visualize the ear canal or as complex as a wireless capsule endoscope to monitor the gastrointestinal tract. It is with tools such as these that medical practitioners can determine when a patient is healthy and to make an appropriate diagnosis when he/she is not. The goal of diagnostic medicine then is to efficiently determine the presence and cause of disease in order to provide the most appropriate intervention. The earliest form of medical diagnostics relied on the eye - direct visual observation of the interaction of light with the sample. This technique was espoused by Hippocrates in his 5th century BCE work Epidemics, in which the pallor of a patient's skin and the coloring of the bodily fluids could be indicative of health. In the last hundred years, medical diagnosis has moved from relying on visual inspection to relying on numerous technological tools that are based on various types of interaction of the sample with different types of energy - light, ultrasound, radio waves, X-rays etc. Modern advances in science and technology have depended on enhancing technologies for the detection of these interactions for improved visualization of human health. Optical methods have been focused on providing this information in the micron to millimeter scale while ultrasound, X-ray, and radio waves have been key in aiding in the millimeter to centimeter scale. While a few optical technologies have achieved the status of medical instruments, many remain in the research and development phase despite persistent efforts by many researchers in the translation of these methods for clinical care. Of these, Raman spectroscopy has been described as a sensitive method that can provide biochemical information about tissue state while maintaining the capability of delivering this information in real-time, non-invasively, and in an automated manner. This review presents the various instrumentation considerations relevant to the clinical implementation of Raman spectroscopy and reviews a subset of interesting applications that have successfully demonstrated the efficacy of this technique for clinical diagnostics and monitoring in large (n ≥ 50) in vivo human studies. PMID:26999370

  18. Clinical instrumentation and applications of Raman spectroscopy

    PubMed Central

    Pence, Isaac

    2016-01-01

    Clinical diagnostic devices provide new sources of information that give insight about the state of health which can then be used to manage patient care. These tools can be as simple as an otoscope to better visualize the ear canal or as complex as a wireless capsule endoscope to monitor the gastrointestinal tract. It is with tools such as these that medical practitioners can determine when a patient is healthy and to make an appropriate diagnosis when he/she is not. The goal of diagnostic medicine then is to efficiently determine the presence and cause of disease in order to provide the most appropriate intervention. The earliest form of medical diagnostics relied on the eye – direct visual observation of the interaction of light with the sample. This technique was espoused by Hippocrates in his 5th century BCE work Epidemics, in which the pallor of a patient’s skin and the coloring of the bodily fluids could be indicative of health. In the last hundred years, medical diagnosis has moved from relying on visual inspection to relying on numerous technological tools that are based on various types of interaction of the sample with different types of energy – light, ultrasound, radio waves, X-rays etc. Modern advances in science and technology have depended on enhancing technologies for the detection of these interactions for improved visualization of human health. Optical methods have been focused on providing this information in the micron to millimeter scale while ultrasound, X-ray, and radio waves have been key in aiding in the millimeter to centimeter scale. While a few optical technologies have achieved the status of medical instruments, many remain in the research and development phase despite persistent efforts by many researchers in the translation of these methods for clinical care. Of these, Raman spectroscopy has been described as a sensitive method that can provide biochemical information about tissue state while maintaining the capability of delivering this information in real-time, non-invasively, and in an automated manner. This review presents the various instrumentation considerations relevant to the clinical implementation of Raman spectroscopy and reviews a subset of interesting applications that have successfully demonstrated the efficacy of this technique for clinical diagnostics and monitoring in large (n ≥ 50) in vivo human studies. PMID:26999370

  19. Application of Raman Spectroscopy for Nondestructive Evaluation of Composite Materials

    NASA Technical Reports Server (NTRS)

    Washer, Glenn A.; Brooks, Thomas M. B.; Saulsberry, Regor

    2007-01-01

    This paper will present an overview of efforts to investigate the application of Raman spectroscopy for the characterization of Kevlar materials. Raman spectroscopy is a laser technique that is sensitive to molecular interactions in materials such as Kevlar, graphite and carbon used in composite materials. The overall goal of this research reported here is to evaluate Raman spectroscopy as a potential nondestructive evaluation (NDE) tool for the detection of stress rupture in Kevlar composite over-wrapped pressure vessels (COPVs). Characterization of the Raman spectra of Kevlar yarn and strands will be presented and compared with analytical models provided in the literature. Results of testing to investigate the effects of creep and high-temperature aging on the Raman spectra will be presented.

  20. Diagnostic potential of Raman spectroscopy in Barrett's esophagus

    NASA Astrophysics Data System (ADS)

    Wong Kee Song, Louis-Michel; Molckovsky, Andrea; Wang, Kenneth K.; Burgart, Lawrence J.; Dolenko, Brion; Somorjai, Rajmund L.; Wilson, Brian C.

    2005-04-01

    Patients with Barrett's esophagus (BE) undergo periodic endoscopic surveillance with random biopsies in an effort to detect dysplastic or early cancerous lesions. Surveillance may be enhanced by near-infrared Raman spectroscopy (NIRS), which has the potential to identify endoscopically-occult dysplastic lesions within the Barrett's segment and allow for targeted biopsies. The aim of this study was to assess the diagnostic performance of NIRS for identifying dysplastic lesions in BE in vivo. Raman spectra (Pexc=70 mW; t=5 s) were collected from Barrett's mucosa at endoscopy using a custom-built NIRS system (λexc=785 nm) equipped with a filtered fiber-optic probe. Each probed site was biopsied for matching histological diagnosis as assessed by an expert pathologist. Diagnostic algorithms were developed using genetic algorithm-based feature selection and linear discriminant analysis, and classification was performed on all spectra with a bootstrap-based cross-validation scheme. The analysis comprised 192 samples (112 non-dysplastic, 54 low-grade dysplasia and 26 high-grade dysplasia/early adenocarcinoma) from 65 patients. Compared with histology, NIRS differentiated dysplastic from non-dysplastic Barrett's samples with 86% sensitivity, 88% specificity and 87% accuracy. NIRS identified 'high-risk' lesions (high-grade dysplasia/early adenocarcinoma) with 88% sensitivity, 89% specificity and 89% accuracy. In the present study, NIRS classified Barrett's epithelia with high and clinically-useful diagnostic accuracy.

  1. Mineralogical composition of the meteorite El Pozo (Mexico): a Raman, infrared and XRD study.

    PubMed

    Ostrooumov, Mikhail; Hernández-Bernal, Maria del Sol

    2011-12-01

    The Raman (RMP), infrared (IR) and XRD analysis have been applied to the examination of mineralogical composition of El Pozo meteorite (an ordinary chondrite L5 type; village Valle of Allende, founded in State of Chihuahua, Mexico: 26°56'N and 105°24'W, 1998). RMP measurements in the range of 100-3500 cm(-1) revealed principal characteristic bands of the major minerals: olivine, two polymorph modifications of pyroxene (OPx and CPx) and plagioclase. Some bands of the minor minerals (hematite and goethite) were also identified. All these minerals were clearly distinguished using IR and XRD techniques. XRD technique has shown the presence of some metallic phases such as kamacite and taenite as well as troilite and chromite. These minerals do not have characteristic Raman spectra because Fe-Ni metals have no active modes for Raman spectroscopy and troilite is a weak Raman scatterer. Raman mapping microspectroscopy was a key part in the investigation of El Pozo meteorite's spatial distribution of the main minerals because these samples are structurally and chemically complex and heterogeneous. The mineral mapping by Raman spectroscopy has provided information for a certain spatial region on which a spatial distribution coexists of the three typical mineral assemblages: olivine; olivine+orthopyroxene; and orthopyroxene. PMID:21930423

  2. Analytic calculations of anharmonic infrared and Raman vibrational spectra.

    PubMed

    Cornaton, Yann; Ringholm, Magnus; Louant, Orian; Ruud, Kenneth

    2016-02-01

    Using a recently developed recursive scheme for the calculation of high-order geometric derivatives of frequency-dependent molecular properties [Ringholm et al., J. Comp. Chem., 2014, 35, 622], we present the first analytic calculations of anharmonic infrared (IR) and Raman spectra including anharmonicity both in the vibrational frequencies and in the IR and Raman intensities. In the case of anharmonic corrections to the Raman intensities, this involves the calculation of fifth-order energy derivatives-that is, the third-order geometric derivatives of the frequency-dependent polarizability. The approach is applicable to both Hartree-Fock and Kohn-Sham density functional theory. Using generalized vibrational perturbation theory to second order, we have calculated the anharmonic infrared and Raman spectra of the non- and partially deuterated isotopomers of nitromethane, where the inclusion of anharmonic effects introduces combination and overtone bands that are observed in the experimental spectra. For the major features of the spectra, the inclusion of anharmonicities in the calculation of the vibrational frequencies is more important than anharmonic effects in the calculated infrared and Raman intensities. Using methanimine as a trial system, we demonstrate that the analytic approach avoids errors in the calculated spectra that may arise if numerical differentiation schemes are used. PMID:26784673

  3. COHERENT ANTI-STOKES RAMAN SPECTROSCOPY OF POLYCYCLIC AROMATIC HYDROCARBONS

    EPA Science Inventory

    Coherent anti-Stokes Raman spectroscopy (CARS) was used to obtain Raman spectra of thirteen polycyclic aromatic hydrocarbons (PAHs) composed of between three and seven fused rings. The compounds were pumped in the resonance and preresonance regions to obtain the sensitivity neces...

  4. Wavelength dependent resonance Raman band intensity of broadband stimulated Raman spectroscopy of malachite green in ethanol

    NASA Astrophysics Data System (ADS)

    Cen, Qiongyan; He, Yuhan; Xu, Mei; Wang, Jingjing; Wang, Zhaohui

    2015-03-01

    Resonance broadband stimulated Raman spectroscopy of malachite green in ethanol has been performed. With a tuning picosecond visible laser source and a broadband Raman probe, the Raman gain and loss spectra have been measured simultaneously. By scanning the Raman pump across the first absorption band of the molecule, we found that the resonant Raman bands could be only seen when the pump laser tuned in the range of the red edge of the S1←S0 transition. Dispersive lineshapes of resonant Raman bands have been observed in the Raman loss spectra, while the line shape is normal (same as spontaneous Raman) in the Raman gain spectra. Although, the resonant bands in the loss spectrum are usually stronger than that in the gain spectrum, the band intensities of both loss and gain linearly increase with the pump energy. The relative magnitude of each corresponding resonant band in the Raman loss and gain varies with the pump wavelength. Mode specified Raman excitation profiles have been obtained through broadband stimulated Raman measurement.

  5. Wavelength dependent resonance Raman band intensity of broadband stimulated Raman spectroscopy of malachite green in ethanol.

    PubMed

    Cen, Qiongyan; He, Yuhan; Xu, Mei; Wang, Jingjing; Wang, Zhaohui

    2015-03-21

    Resonance broadband stimulated Raman spectroscopy of malachite green in ethanol has been performed. With a tuning picosecond visible laser source and a broadband Raman probe, the Raman gain and loss spectra have been measured simultaneously. By scanning the Raman pump across the first absorption band of the molecule, we found that the resonant Raman bands could be only seen when the pump laser tuned in the range of the red edge of the S1←S0 transition. Dispersive lineshapes of resonant Raman bands have been observed in the Raman loss spectra, while the line shape is normal (same as spontaneous Raman) in the Raman gain spectra. Although, the resonant bands in the loss spectrum are usually stronger than that in the gain spectrum, the band intensities of both loss and gain linearly increase with the pump energy. The relative magnitude of each corresponding resonant band in the Raman loss and gain varies with the pump wavelength. Mode specified Raman excitation profiles have been obtained through broadband stimulated Raman measurement. PMID:25796242

  6. Electrochemical Tip-Enhanced Raman Spectroscopy.

    PubMed

    Zeng, Zhi-Cong; Huang, Sheng-Chao; Wu, De-Yin; Meng, Ling-Yan; Li, Mao-Hua; Huang, Teng-Xiang; Zhong, Jin-Hui; Wang, Xiang; Yang, Zhi-Lin; Ren, Bin

    2015-09-23

    Interfacial properties are highly important to the performance of some energy-related systems. The in-depth understanding of the interface requires highly sensitive in situ techniques that can provide fingerprint molecular information at nanometer resolution. We developed an electrochemical tip-enhanced Raman spectroscopy (EC-TERS) by introduction of the light horizontally to the EC-STM cell to minimize the optical distortion and to keep the TERS measurement under a well-controlled condition. We obtained potential-dependent EC-TERS from the adsorbed aromatic molecule on a Au(111) surface and observed a substantial change in the molecule configuration with potential as a result of the protonation and deprotonation of the molecule. Such a change was not observable in EC-SERS (surface-enhanced), indicating EC-TERS can more faithfully reflect the fine interfacial structure than EC-SERS. This work will open a new era for using EC-TERS as an important nanospectroscopy tool for the molecular level and nanoscale analysis of some important electrochemical systems including solar cells, lithium ion batteries, fuel cells, and corrosion. PMID:26351986

  7. [Identification of B jade by Raman spectroscopy].

    PubMed

    Zu, En-dong; Chen, Da-peng; Zhang, Peng-xiang

    2003-02-01

    Raman spectroscopy has been found to be a useful tool for identification of bleached and polymer-impregnated jadeites (so-called B jade). The major advantage of this system over classical methods of gem testing is the non-destructive identification of inclusions in gemstones and the determination of organic fracture filling in jade. Fissures in jadeites have been filled with oils and various resins to enhance their clarity, such as paraffin wax, paraffin oil, AB glue and epoxy resins. They show different peaks depending on their chemical composition. The characteristic spectrum ranges from 1,200-1,700 cm-1 to 2,800-3,100 cm-1. The spectra of resins show that they all have four strongest peaks related with phenyl: two C-C stretching modes at 1,116 and 1,609 cm-1, respectively, one C-H stretching mode at 3,069 cm-1, and a in-plane C-H bending mode at 1,189 cm-1. In addition, other two -CH2, -CH3 stretching modes at 2,906 and 2,869 cm-1, respectively, are very similar to paraffin. Therefore, the peaks at 1,116, 1,609, 1,189 and 3,069 cm-1 are important in distinguishing resin from paraffin, and we can identify B jade depending on them. PMID:12939970

  8. Infrared and Raman microspectroscopy of foreign materials in tissue specimens

    NASA Astrophysics Data System (ADS)

    Kalasinsky, Kathryn S.; Kalasinsky, Victor F.

    2005-05-01

    Infrared and Raman spectra of materials found in tissue specimens submitted for histopathologic diagnosis have been recorded. These foreign materials range in size from approximately 5 to 50 μm, and the vibrational spectra have been used to identify them. Examples include cholesterol and polytetrafluoroethylene (PTFE) in an implant case, polyethylene terephthalate (PET) and polyacrylonitrile (PAN) in a pilonidal cyst, and carbenicillin in a skin biopsy. In some instances, either the infrared or Raman spectra were sufficient to make a definitive identification, while in other cases both were necessary. Because some of the samples fluoresced with visible excitation at 532 nm, FT-Raman spectra with 1064-nm excitation were also recorded. The flexibility of sampling for vibrational microspectroscopy and the value of the recorded data in assisting pathologists render medical diagnoses in the examples cited and other cases are discussed.

  9. Spatially offset Raman spectroscopy based on a line-scan hyperspectral Raman system

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Spatially offset Raman spectroscopy (SORS) is a technique that can obtain subsurface layered information by collecting Raman spectra from a series of surface positions laterally offset from the excitation laser. The current methods of SORS measurement are typically either slow due to mechanical move...

  10. Analytical Raman spectroscopy in a forensic art context: the non-destructive discrimination of genuine and fake lapis lazuli.

    PubMed

    Ali, Esam M A; Edwards, Howell G M

    2014-01-01

    The differentiation between genuine and fake lapis lazuli specimens using Raman spectroscopy is assessed using laboratory and portable instrumentation operating at two longer wavelengths of excitation in the near-infrared, namely 1064 and 785 nm. In spite of the differences between the spectra excited here in the near infrared and those reported in the literature using visible excitation, it is clear that Raman spectroscopy at longer wavelengths can provide a means of differentiating between the fakes studied here and genuine lapis lazuli. The Raman spectra obtained from portable instrumentation can also achieve this result, which will be relevant for the verification of specimens which cannot be removed from collections and for the identification of genuine lapis lazuli inlays in, for example, complex jewellery and furniture. The non-destructive and non-contact character of the technique offers a special role for portable Raman spectroscopy in forensic art analysis. PMID:24287050

  11. Raman spectroscopy in dental research: a short review of recent studies.

    PubMed

    Tsuda, H; Arends, J

    1997-11-01

    The Raman spectroscopic technique enables us to obtain vibrational (IR and far-IR) spectra of minerals by analyzing scattered light caused by (visible or near-visible) monochromatic laser excitation. The method possesses several advantages over IR absorption, including simple sample preparation, easy spectral/band analysis, and linear-response to mineral/chemical concentrations. In micro-Raman spectrometer systems, samples are positioned under an optical microscope, and specimens can be scanned with a lateral resolution (approximately 1 mm). In this paper, recent applications of micro-Raman spectroscopy and near-infrared Fourier transform Raman spectroscopy in the study of dental hard tissues and of calculus are reviewed. Special attention is given to mineral components in enamel, dentin, and calculus, and to calcium fluoride formed in/on enamel. The results from the use of an Ar(+)-laser/grating-based micro-Raman spectrometer show that: CaF2 formed in/on enamel by APF treatment is detectable and different from pure CaF2; and with the technique, the crystallite orientation in enamel can be determined. A Raman spectrometer based on Fourier transform and a diode-laser-pumped Nd:YAG laser (1.06 mm) can be used to obtain fluorescence-free Raman signals from biological materials, and identification of mineral components present in dental calculus is possible. PMID:9470515

  12. Raman spectroscopy in the analysis of food and pharmaceutical nanomaterials.

    PubMed

    Li, Ying-Sing; Church, Jeffrey S

    2014-03-01

    Raman scattering is an inelastic phenomenon. Although its cross section is very small, recent advances in electronics, lasers, optics, and nanotechnology have made Raman spectroscopy suitable in many areas of application. The present article reviews the applications of Raman spectroscopy in food and drug analysis and inspection, including those associated with nanomaterials. Brief overviews of basic Raman scattering theory, instrumentation, and statistical data analysis are also given. With the advent of Raman enhancement mechanisms and the progress being made in metal nanomaterials and nanoscale metal surfaces fabrications, surface enhanced Raman scattering spectroscopy has become an extra sensitive method, which is applicable not only for analysis of foods and drugs, but also for intracellular and intercellular imaging. A Raman spectrometer coupled with a fiber optics probe has great potential in applications such as monitoring and quality control in industrial food processing, food safety in agricultural plant production, and convenient inspection of pharmaceutical products, even through different types of packing. A challenge for the routine application of surface enhanced Raman scattering for quantitative analysis is reproducibility. Success in this area can be approached with each or a combination of the following methods: (1) fabrication of nanostructurally regular and uniform substrates; (2) application of statistic data analysis; and (3) isotopic dilution. PMID:24673902

  13. Raman Spectroscopy as an Accurate Probe of Defects in Graphene

    NASA Astrophysics Data System (ADS)

    Rodriguez-Nieva, Joaquin; Barros, Eduardo; Saito, Riichiro; Dresselhaus, Mildred

    2014-03-01

    Raman Spectroscopy has proved to be an invaluable non-destructive technique that allows us to obtain intrinsic information about graphene. Furthermore, defect-induced Raman features, namely the D and D' bands, have previously been used to assess the purity of graphitic samples. However, quantitative studies of the signatures of the different types of defects on the Raman spectra is still an open problem. Experimental results already suggest that the Raman intensity ratio ID /ID' may allow us to identify the nature of the defects. We study from a theoretical point of view the power and limitations of Raman spectroscopy in the study of defects in graphene. We derive an analytic model that describes the Double Resonance Raman process of disordered graphene samples, and which explicitly shows the role played by both the defect-dependent parameters as well as the experimentally-controlled variables. We compare our model with previous Raman experiments, and use it to guide new ways in which defects in graphene can be accurately probed with Raman spectroscopy. We acknowledge support from NSF grant DMR1004147.

  14. Micro-Raman spectroscopy for meat type detection

    NASA Astrophysics Data System (ADS)

    De Biasio, M.; Stampfer, P.; Leitner, R.; Huck, C. W.; Wiedemair, V.; Balthasar, D.

    2015-06-01

    The recent horse meat scandal in Europe increased the demand for optical sensors that can identify meat type. Micro-Raman spectroscopy is a promising technique for the discrimination of meat types. Here, we present micro-Raman measurements of chicken, pork, turkey, mutton, beef and horse meat test samples. The data was analyzed with different combinations of data normalization and classification approaches. Our results show that Raman spectroscopy can discriminate between different meat types. Red and white meat are easily discriminated, however a sophisticated chemometric model is required to discriminate species within these groups.

  15. On-line content uniformity determination of tablets using low-resolution Raman spectroscopy.

    PubMed

    Wikström, Håkan; Romero-Torres, Saly; Wongweragiat, Sudaratana; Williams, Julie Ann Stuart; Grant, Edward R; Taylor, Lynne S

    2006-06-01

    Analytical techniques for rapid and nondestructive content uniformity determination of pharmaceutical solid dosage forms have been studied for several years in an effort to replace the traditional wet chemistry procedures, which are labor intensive and time consuming. Both Raman spectroscopy and near-infrared spectroscopy have been used for this purpose, and predictability errors are approaching those of the traditional techniques. In this study, a low-resolution Raman spectrometer was utilized to demonstrate the feasibility of both rapid at-line and on-line determination of tablet content uniformity. Additionally, sampling statistics were reviewed in an effort to determine how many tablets should be assayed for specific batch sizes. A good correlation was observed between assay values determined by high-performance liquid chromatography and Raman analysis. Due to rapid acquisition times for the Raman data, it was possible to analyze far more samples than with wet chemistry methods, leading to a better statistical description of variation within the batch. For at-line experiments, the sampling volume was increased by rotating the laser beam during the acquisition period. For the on-line experiments, the sampling volume was increased by sampling from a stream of tablets moving underneath the Raman probe on a conveyor system. Finally, an approach is proposed for monitoring content uniformity immediately following the compaction process. In conclusion, Raman spectroscopy has potential as a rapid, nondestructive technique for at- or on-line determination of tablet content uniformity. PMID:16808869

  16. Comparison of different kinds of skin using Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Villanueva-Luna, A. E.; Castro-Ramos, J.; Vazquez-Montiel, S.; Flores Gil, A.; Delgado-Atencio, J. A.

    2010-02-01

    In this work we developed a novel technique to remove the fluorescence background in the Raman spectrum. This technique permit us to obtain better accuracy in the spectrum peaks, it is based in the wavelets theory, using symlets and biothogonals wavelets, therefore it is adapting with the Raman Spectrum. We use a spectral range from 300 to 1800(cm-1), 785 nm laser excitation source and Oceans optics spectrometer was used. The experimental samples were people with different kinds of skin, like brown, black and white. We compare the differences between each Raman spectra, which permitted us to identified persons due to accuracy of Raman spectroscopy. This results shows that Raman spectroscopy has greatly precision in this field of biomedical optics.

  17. Application of cheap lasers in shifted excitation Raman difference spectroscopy

    NASA Astrophysics Data System (ADS)

    Wolf, Stefan; Döring, Heinz

    2012-06-01

    Raman spectroscopy has increasing importance in a wide field of applications: particularly in real time monitoring of chemical processes, testing of foodstuffs, identification of ingredients in unknown material mixtures etc. Many materials of interest have resonance wavelength close to the excitation wavelength. Resonant Raman spectroscopy can be used to advantage in these cases. The disadvantage of this technology is the presence of a strong fluorescence background in the Raman spectrum. A combination of the mechanism of resonant Raman spectroscopy with shifted excitation Raman difference spectroscopy can be used to suppress the fluorescence background. The applicability of inexpensive green lasers for this purpose and their tunability by temperature and current is investigated in this paper. The setup consists of two pigtailed lasers at a wavelength of 532 nm with a small wavelength difference switched by a fiber switch with a frequency up to 50 Hz. Every switching pulse triggers an optical spectrometer to measure the backscattered light. A resonant Raman spectrum with a minimized fluorescence background is obtained by subtraction of the two different spectra. The specific wavelengths of the two lasers were set by thermal tuning. The Raman spectra of Isopropanol and Carbon Tetrachloride have been measured in order to verify the setup.

  18. Infrared and Raman spectroscopic characterization of the carbonate mineral huanghoite - And in comparison with selected rare earth carbonates

    NASA Astrophysics Data System (ADS)

    Frost, Ray L.; López, Andrés; Scholz, Ricardo; Xi, Yunfei; Belotti, Fernanda Maria

    2013-11-01

    Raman spectroscopy complimented with infrared spectroscopy has been used to study the rare earth based mineral huanghoite with possible formula given as BaCe(CO3)2F and compared with the Raman spectra of a series of selected natural halogenated carbonates from different origins including bastnasite, parisite and northupite. The Raman spectrum of huanghoite displays three bands are at 1072, 1084 and 1091 cm-1 attributed to the CO32- symmetric stretching vibration. The observation of three symmetric stretching vibrations is very unusual. The position of CO32- symmetric stretching vibration varies with mineral composition. Infrared spectroscopy of huanghoite show bands at 1319, 1382, 1422 and 1470 cm-1. No Raman bands of huanghoite were observed in these positions. Raman spectra of bastnasite, parisite and northupite show a single band at 1433, 1420 and 1554 cm-1 assigned to the ν3 (CO3)2- antisymmetric stretching mode. The observation of additional Raman bands for the ν3 modes for some halogenated carbonates is significant in that it shows distortion of the carbonate anion in the mineral structure. Four Raman bands for huanghoite are observed at 687, 704, 718 and 730 cm-1and assigned to the (CO3)2- ν2 bending modes. Raman bands are observed for huanghoite at around 627 cm-1 and are assigned to the (CO3)2- ν4 bending modes. Raman bands are observed for the carbonate ν4 in phase bending modes at 722 cm-1 for bastnasite, 736 and 684 cm-1 for parisite, 714 cm-1 for northupite. Raman bands for huanghoite observed at 3259, 3484 and 3589 cm-1 are attributed to water stretching bands. Multiple bands are observed in the OH stretching region for bastnasite and parisite indicating the presence of water and OH units in their mineral structure. Vibrational spectroscopy enables new information on the structure of huanghoite to be assessed.

  19. Ultrafast and nonlinear surface-enhanced Raman spectroscopy.

    PubMed

    Gruenke, Natalie L; Cardinal, M Fernanda; McAnally, Michael O; Frontiera, Renee R; Schatz, George C; Van Duyne, Richard P

    2016-04-21

    Ultrafast surface-enhanced Raman spectroscopy (SERS) has the potential to study molecular dynamics near plasmonic surfaces to better understand plasmon-mediated chemical reactions such as plasmonically-enhanced photocatalytic or photovoltaic processes. This review discusses the combination of ultrafast Raman spectroscopic techniques with plasmonic substrates for high temporal resolution, high sensitivity, and high spatial resolution vibrational spectroscopy. First, we introduce background information relevant to ultrafast SERS: the mechanisms of surface enhancement in Raman scattering, the characterization of plasmonic materials with ultrafast techniques, and early complementary techniques to study molecule-plasmon interactions. We then discuss recent advances in surface-enhanced Raman spectroscopies with ultrafast pulses with a focus on the study of molecule-plasmon coupling and molecular dynamics with high sensitivity. We also highlight the challenges faced by this field by the potential damage caused by concentrated, highly energetic pulsed fields in plasmonic hotspots, and finally the potential for future ultrafast SERS studies. PMID:26848784

  20. Isolation and identification of bacteria by means of Raman spectroscopy.

    PubMed

    Pahlow, Susanne; Meisel, Susann; Cialla-May, Dana; Weber, Karina; Rösch, Petra; Popp, Jürgen

    2015-07-15

    Bacterial detection is a highly topical research area, because various fields of application will benefit from the progress being made. Consequently, new and innovative strategies which enable the investigation of complex samples, like body fluids or food stuff, and improvements regarding the limit of detection are of general interest. Within this review the prospects of Raman spectroscopy as a reliable tool for identifying bacteria in complex samples are discussed. The main emphasis of this work is on important aspects of applying Raman spectroscopy for the detection of bacteria like sample preparation and the identification process. Several approaches for a Raman compatible isolation of bacterial cells have been developed and applied to different matrices. Here, an overview of the limitations and possibilities of these methods is provided. Furthermore, the utilization of Raman spectroscopy for diagnostic purposes, food safety and environmental issues is discussed under a critical view. PMID:25895619

  1. Infrared and infrared emission spectroscopy of the zinc carbonate mineral smithsonite

    NASA Astrophysics Data System (ADS)

    Frost, Ray L.; Martens, Wayde N.; Wain, Daria L.; Hales, Matt C.

    2008-10-01

    Infrared emission and infrared spectroscopy has been used to study a series of selected natural smithsonites from different origins. An intense broad infrared band at 1440 cm -1 is assigned to the ν CO 32- antisymmetric stretching vibration. An additional band is resolved at 1335 cm -1. An intense sharp Raman band at 1092 cm -1 is assigned to the CO 32- symmetric stretching vibration. Infrared emission spectra show a broad antisymmetric band at 1442 cm -1 shifting to lower wavenumbers with thermal treatment. A band observed at 870 cm -1 with a band of lesser intensity at 842 cm -1 shifts to higher wavenumbers upon thermal treatment and is observed at 865 cm -1 at 400 °C and is assigned to the CO 32-ν mode. No ν bending modes are observed in the Raman spectra for smithsonite. The band at 746 cm -1 shifts to 743 cm -1 at 400 °C and is attributed to the CO 32-ν in phase bending modes. Two infrared bands at 744 and around 729 cm -1 are assigned to the ν in phase bending mode. Multiple bands may be attributed to the structural distortion ZnO 6 octahedron. This structural distortion is brought about by the substitution of Zn by some other cation. A number of bands at 2499, 2597, 2858, 2954 and 2991 cm -1 in both the IE and infrared spectra are attributed to combination bands.

  2. In situ cell cycle phase determination using Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Oshima, Yusuke; Takenaka, Tatsuji; Sato, Hidetoshi; Furihata, Chie

    2010-02-01

    Raman spectroscopy is a powerful tool for analysis of the chemical composition in living tissue and cells without destructive processes such as fixation, immunostaining, and fluorescence labeling. Raman microspectroscopic technique enables us to obtain a high quality spectrum from a single living cell. We demonstrated in situ cell cycle analysis with Raman microspectroscopy with the excitation wavelength of 532 nm. Cell cycle phases, G0/G1 and G2/M were able to be identified in the present study. The result of in situ Raman analysis was evaluated with flow cytometry analysis. Although the Raman spectra of living cells showed complex patterns during cell cycle, several Raman bands could be useful as markers for the cell cycle identification. A single cell analysis using Raman microspectroscopy predicted a possibility to observe directly molecular dynamics intracellular molecules of proteins, lipids and nucleic acids. Our current study focused on cytoplasm region and resonant Raman signals of cytochrome c in mitochondrion, and discussed how the Raman signals from cellular components contribute to the Raman spectral changes in cell cycle change in the human living cell (lung cancer cell).

  3. Near-infrared Raman instrument for rapid and quantitative measurements of clinically important analytes

    NASA Astrophysics Data System (ADS)

    Qu, Jianan Y.; Shao, Lan

    2001-06-01

    We present the use of a near-infrared (IR) laser Raman spectroscopy instrument to measure the concentrations of many important analytes at their clinically relevant levels in the simulated human serum. The Raman signal is generated by a 745 nm diode laser in a disposable waveguide capillary cell that contains a submicroliter sample. The Raman spectrum is acquired from the sample in 10 s. The major error in quantitative Raman spectroscopy caused by the variation in laser power, optical alignment, and capillary cell size from measurement to measurement is eliminated by normalizing the spectrum to the dominant water peak at 3350 cm-1. Concentrations of glucose, acetaminophen, albumin, and other analytes are predicted using partial least squares (PLS) calibration. An effective multiple bandpass-filtering method was developed to enhance the signal of the desired analytes to interfering background ratio for improvement of PLS calibration accuracy. It is demonstrated that the accuracy of predicted concentrations for all analytes in the simulated human serum samples are highly acceptable for clinical diagnosis. The results promise the potential applications of the near-IR Raman instrument in medical practice.

  4. Non-invasive blood glucose monitoring with Raman spectroscopy: prospects for device miniaturization

    NASA Astrophysics Data System (ADS)

    Wróbel, M. S.

    2016-01-01

    The number of patients with diabetes has reached over 350 million, and still continues to increase. The need for regular blood glucose monitoring sparks the interest in the development of modern detection technologies. One of those methods, which allows for noninvasive measurements, is Raman spectroscopy. The ability of infrared light to penetrate deep into tissues allows for obtaining measurements through the skin without its perforation. This paper presents the limitations and possibilities of non-invasive blood glucose monitoring with Raman spectroscopy. Especially focusing on the possibilities for device miniaturization. Such device incorporates a Raman spectrometer, a fiber-optical probe, and a computing device (microcontroller, smartphone, etc.) which calculates the glucose concentration using specialized algorithms. Simplification of device design, as well as turbidity correction technique and a new proposed method of synchronized detection are described.

  5. Fourier Transform Infrared Spectroscopy Part III. Applications.

    ERIC Educational Resources Information Center

    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)

  6. Universal enantioselective discrimination by Raman spectroscopy.

    PubMed

    Kiefer, Johannes; Noack, Kristina

    2015-03-21

    Distinguishing between the enantiomers of chiral substances and their quantification is an analytical challenge, in particular in the pharmaceutical and biochemical sectors. A Raman spectroscopic method for discrimination of enantiomers is proposed. Advantage is taken of the polarization properties when Raman scattering occurs in an optically active medium. It is shown that a conventional polarization-resolved Raman setup leads to identical spectra of the two enantiomers. However, inserting a half-wave retarder to rotate the signal polarization by a fixed angle enables the efficient and universal enantiomeric discrimination. Hence, the applicability of any polarization-resolved Raman experiment can be improved substantially without significant modification of the setup or the use of chiral labeling or the addition of a substrate for selective plasmonic enhancement. In principle, the proposed technique allows simultaneous speciation, enantiomeric discrimination, as well as structural and quantitative analysis. PMID:25652025

  7. Raman spectroscopy of HIV-1 antigen and antibody

    NASA Astrophysics Data System (ADS)

    Zinin, Pavel V.; Hu, Ningjie; Kamemoto, Lori E.; Yu, Qigui; Misra, Anupam K.; Sharma, Shiv K.

    2011-05-01

    Raman spectra of anti-HIV-1 antibody, HIV-1 antigen (p24), and HIV-1 antibody-antigen complex have been measured in near-infrared and UV regions: 785 nm; 830 nm; and 244 nm laser excitations. The spectrum of the HIV-1 antigen was excited with an infrared laser and contains numerous Raman peaks. The most prominent peaks are broad bands at 1343, 1449, 1609 and 1655 cm-1, which are characteristic of the Raman spectra of biological cells. The UV Raman spectrum of the HIV-1 antigen has a completely different structure. It has two strong peaks at 1613 cm-1 and 1173 cm-1. The peak at 1613 cm-1 is associated with vibrations of the aromatic amino acids tyrosine (Tyr) and tryptophan (Try). The second strongest peak at 1173 cm-1 is associated with the vibration of Tyr. The Raman peak pattern of the HIV-1 antigen-antibody complex is very similar to that of the HIV-1 antigen. The only difference is that the peak at 1007 cm-1 of the Raman spectrum of the HIV-1 antigen-antibody complex is slightly enhanced compared to that of the HIV-1 antigen. This indicates that the peaks of the HIV-1 antigen dominate the Raman spectrum of the HIV-1 antigen-antibody complex.

  8. Internal multiple-scattering hole-enhanced Raman spectroscopy: improved backscattering Fourier transform Raman sampling in pharmaceutical tablets utilizing cylindrical-conical holes.

    PubMed

    Larkin, Peter J; Santangelo, Matthew; Šašiċ, Slobodan

    2012-08-01

    The benefits of Raman signal enhancement and improved measurement precision are demonstrated using 180° backscattering Fourier transform Raman (FT-Raman) spectroscopy from drilled cylindrical-conical holes within pharmaceutical tablet cores. Multiple scattering of the incident laser light within the holes results in an increased Raman signal due to the larger Raman sampling volume. This is important for overcoming typical sub-sampling issues encountered when employing FT-Raman backscattering of heterogeneous pharmaceutical tablets. Hole depth and diameter were found to be important experimental parameters and were optimized to yield the greatest signal enhancement. The FT-Raman spectra collected using backscattering from cylindrical-conical holes is compared to typical 180° backscattering from flat surfaces using tablet cores of Excedrin® and Vivarin®. Raman chemical images are used to establish a representative sampling area. We observe a three- to five-fold increase in the Raman intensity and a two-fold improvement in the measurement precision when sampling from cylindrical-conical holes rather than classic backscattering from flat tablet cores. Self-absorption effects on analyte band ratios are negligible in the fingerprint region but are more significant at the higher near-infrared (NIR) absorbances found in the C-H/O-H/-N-H stretching region. The sampling technique will facilitate developing quantitative FT-Raman methods for application to pharmaceutical tablets using the fingerprint spectral region. PMID:22800376

  9. Evaluation of thyroid tissue by Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Teixeira, C. S. B.; Bitar, R. A.; Santos, A. B. O.; Kulcsar, M. A. V.; Friguglietti, C. U. M.; Martinho, H. S.; da Costa, R. B.; Martin, A. A.

    2010-02-01

    Thyroid gland is a small gland in the neck consisting of two lobes connected by an isthmus. Thyroid's main function is to produce the hormones thyroxine (T4), triiodothyronine (T3) and calcitonin. Thyroid disorders can disturb the production of these hormones, which will affect numerous processes within the body such as: regulating metabolism and increasing utilization of cholesterol, fats, proteins, and carbohydrates. The gland itself can also be injured; for example, neoplasias, which have been considered the most important, causing damage of to the gland and are difficult to diagnose. There are several types of thyroid cancer: Papillary, Follicular, Medullary, and Anaplastic. The occurrence rate, in general is between 4 and 7%; which is on the increase (30%), probably due to new technology that is able to find small thyroid cancers that may not have been found previously. The most common method used for thyroid diagnoses are: anamnesis, ultrasonography, and laboratory exams (Fine Needle Aspiration Biopsy- FNAB). However, the sensitivity of those test are rather poor, with a high rate of false-negative results, therefore there is an urgent need to develop new diagnostic techniques. Raman spectroscopy has been presented as a valuable tool for cancer diagnosis in many different tissues. In this work, 27 fragments of the thyroid were collected from 18 patients, comprising the following histologic groups: goitre adjacent tissue, goitre nodular tissue, follicular adenoma, follicular carcinoma, and papillary carcinoma. Spectral collection was done with a commercial FTRaman Spectrometer (Bruker RFS100/S) using a 1064 nm laser excitation and Ge detector. Principal Component Analysis, Cluster Analysis, and Linear Discriminant Analysis with cross-validation were applied as spectral classification algorithm. Comparing the goitre adjacent tissue with the goitre nodular region, an index of 58.3% of correct classification was obtained. Between goitre (nodular region and adjacent tissue) and papillary carcinoma, the index of correct classification was 64.9%, and the classification between benign tissues (goitre and follicular adenoma) and malignant tissues (papillary and follicular carcinomas), the index was 72.5%.

  10. Raman Database Considerations for Near-Infrared Systems

    SciTech Connect

    Kunkel, Brenda M.; Su, Yin-Fong; Tonkyn, Russell G.; Stephan, Eric G.; Joly, Alan G.; Birnbaum, Jerome C.; Jarman, Kristin H.; Johnson, Timothy J.

    2011-12-21

    For Raman spectroscopy the ability to detect is often limited by the existence and quality of the reference library to which field spectra are compared. Developing such databases is often labor- and resource-intensive; typically the generated data are not transferred to other instruments. Still other considerations may exist for comparing data at visible and ultraviolet excitation wavelengths such as resonance enhancement. However, for the common near-infrared wavelengths of 785, 830, 960, 1047 and 1064 nm where this is normally of a lesser concern, it is logical to consider whether data can be ported from one spectrometer to another so as to obviate the expensive and time-consuming process of generating reference data for each system. The present experiment generated a list of 125 chemical and common substances and formed a database from their corresponding 1064 nm spectra. The same molecules were then measured using a 785 nm system the new spectra were treated as “unknowns” and compared to the 1064 nm database using a commercial search algorithm. We found that at least 108 of the 125 spectra recorded at 785 nm were correctly identified using the search algorithm. For the few that were incorrectly identified, in most cases the spectra were extremely similar or the 785 nm signal was degraded due to fluorescence, as would occur regardless of reference data. Our results indicate that if the spectrometers are properly calibrated on both their wavelength and intensity axes, “foreign” data recorded at a different NIR wavelength can be successfully used as reference libraries

  11. Raman database considerations for near-infrared systems

    NASA Astrophysics Data System (ADS)

    Kunkel, Brenda M.; Su, Yin-Fong; Tonkyn, Russell G.; Stephan, Eric G.; Joly, Alan G.; Birnbaum, Jerome C.; Jarman, Kristin H.; Johnson, Timothy J.

    2011-11-01

    For Raman spectroscopy the ability to detect is often limited by the existence and quality of the reference library to which field spectra are compared. Developing such databases is often labor- and resource-intensive; typically the generated data are not transferred to other instruments. Still other considerations may exist for comparing data at visible and ultraviolet excitation wavelengths such as resonance enhancement. However, for the common near-infrared wavelengths of 785, 830, 960, 1047 and 1064 nm where this is normally of a lesser concern, it is logical to consider whether data can be ported from one spectrometer to another so as to obviate the expensive and time-consuming process of generating reference data for each system. The present experiment generated a list of 125 chemical and common substances and formed a database from their corresponding 1064 nm spectra. The same molecules were then measured using a 785 nm system. The new spectra were treated as "unknowns" and compared to the 1064 nm database using a commercial search algorithm. We found that at least 108 of the 125 spectra recorded at 785 nm were correctly identified using the search algorithm. For the few that were incorrectly identified, in most cases the spectra were extremely similar or the 785 nm signal was degraded due to fluorescence, as would occur regardless of reference data. Our results indicate that if the spectrometers are properly calibrated on both their wavelength and intensity axes, "foreign" data recorded at a different NIR wavelength can be successfully used as reference libraries.

  12. Characterization of Mechanically Activated ZnO Powders by Raman, Luminescence and IR Spectroscopy

    NASA Astrophysics Data System (ADS)

    Šćepanović, M. J.; Dohčević-Mitrović, Z. D.; Srećković, T.; Vojisavljević, K.; Popović, Z. V.

    2007-04-01

    Commercial zinc oxide powder was mechanically treated by grinding in a high-energy vibro-mill in a continual regime in air up to 300 minutes. Original and modified ZnO samples were characterized by Raman, photoluminescence (PL) and infrared (IR) spectroscopy. This study confirms that change in defect structure of ZnO crystal lattice introduced by mechanical activation greatly affects the optical properties of this material.

  13. Complementary analysis of tissue homogenates composition obtained by Vis and NIR laser excitations and Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Staniszewska-Slezak, Emilia; Malek, Kamilla; Baranska, Malgorzata

    2015-08-01

    Raman spectroscopy and four excitation lines in the visible (Vis: 488, 532, 633 nm) and near infrared (NIR: 785 nm) were used for biochemical analysis of rat tissue homogenates, i.e. myocardium, brain, liver, lung, intestine, and kidney. The Vis Raman spectra are very similar for some organs (brain/intestines and kidney/liver) and dominated by heme signals when tissues of lung and myocardium were investigated (especially with 532 nm excitation). On the other hand, the NIR Raman spectra are specific for each tissue and more informative than the corresponding ones collected with the Vis excitations. The spectra analyzed without any special pre-processing clearly illustrate different chemical composition of each tissue and give information about main components e.g. lipids or proteins, but also about the content of some specific compounds such as amino acid residues, nucleotides and nucleobases. However, in order to obtain the whole spectral information about tissues complex composition the spectra of Vis and NIR excitations should be collected and analyzed together. A good agreement of data gathered from Raman spectra of the homogenates and those obtained previously from Raman imaging of the tissue cross-sections indicates that the presented here approach can be a method of choice for an investigation of biochemical variation in animal tissues. Moreover, the Raman spectral profile of tissue homogenates is specific enough to be used for an investigation of potential pathological changes the organism undergoes, in particular when supported by the complementary FTIR spectroscopy.

  14. Complementary analysis of tissue homogenates composition obtained by Vis and NIR laser excitations and Raman spectroscopy.

    PubMed

    Staniszewska-Slezak, Emilia; Malek, Kamilla; Baranska, Malgorzata

    2015-08-01

    Raman spectroscopy and four excitation lines in the visible (Vis: 488, 532, 633 nm) and near infrared (NIR: 785 nm) were used for biochemical analysis of rat tissue homogenates, i.e. myocardium, brain, liver, lung, intestine, and kidney. The Vis Raman spectra are very similar for some organs (brain/intestines and kidney/liver) and dominated by heme signals when tissues of lung and myocardium were investigated (especially with 532 nm excitation). On the other hand, the NIR Raman spectra are specific for each tissue and more informative than the corresponding ones collected with the Vis excitations. The spectra analyzed without any special pre-processing clearly illustrate different chemical composition of each tissue and give information about main components e.g. lipids or proteins, but also about the content of some specific compounds such as amino acid residues, nucleotides and nucleobases. However, in order to obtain the whole spectral information about tissues complex composition the spectra of Vis and NIR excitations should be collected and analyzed together. A good agreement of data gathered from Raman spectra of the homogenates and those obtained previously from Raman imaging of the tissue cross-sections indicates that the presented here approach can be a method of choice for an investigation of biochemical variation in animal tissues. Moreover, the Raman spectral profile of tissue homogenates is specific enough to be used for an investigation of potential pathological changes the organism undergoes, in particular when supported by the complementary FTIR spectroscopy. PMID:25847786

  15. 1064 nm FT-Raman spectroscopy for investigations of plant cell walls and other biomass materials

    PubMed Central

    Agarwal, Umesh P.

    2014-01-01

    Raman spectroscopy with its various special techniques and methods has been applied to study plant biomass for about 30 years. Such investigations have been performed at both macro- and micro-levels. However, with the availability of the Near Infrared (NIR) (1064 nm) Fourier Transform (FT)-Raman instruments where, in most materials, successful fluorescence suppression can be achieved, the utility of the Raman investigations has increased significantly. Moreover, the development of several new capabilities such as estimation of cellulose-crystallinity, ability to analyze changes in cellulose conformation at the local and molecular level, and examination of water-cellulose interactions have made this technique essential for research in the field of plant science. The FT-Raman method has also been applied to research studies in the arenas of biofuels and nanocelluloses. Moreover, the ability to investigate plant lignins has been further refined with the availability of near-IR Raman. In this paper, we present 1064-nm FT-Raman spectroscopy methodology to investigate various compositional and structural properties of plant material. It is hoped that the described studies will motivate the research community in the plant biomass field to adapt this technique to investigate their specific research needs. PMID:25295049

  16. Applications of Raman spectroscopy in copper-CMP and in BEOL cleaning chemistries

    NASA Astrophysics Data System (ADS)

    Kondoju, Siddartha

    In copper chemical mechanical planarization (CMP), in-situ detection of barrier to dielectric layer transition is typically done using an optical reflectance technique. The introduction of carbon doped oxides (CDOs) as low-dielectric constant (k) materials for dielectric layers has opened up the possibility of using spectroscopic techniques for detecting such transitions more efficiently. The vibrational frequencies of the bonds between C, H, O, and Si in these low-k materials may be readily detected by spectroscopic techniques such as Raman and infrared (IR) spectroscopies. Since CMP is carried out in aqueous media, IR spectroscopy is not very desirable due to strong absorption of water in the same region as C-H vibrations (2800 cm-1 to 3300 cm-1). In contrast, Raman spectroscopy shows minimal water interference and can be used to efficiently monitor the signal from CDO films even in aqueous environments that prevail under CMP conditions. The research reported in this dissertation concerns the use of Raman spectroscopy in detecting the transition from tantalum (Ta) barrier layer to CDO dielectric layer, in-situ. Intensities of Raman peaks characteristic of Si-Si vibrations from silicon substrates and C-H vibrations from low-k materials were used for monitoring CDO thickness and detecting removal of Ta layer. An abrasion cell was integrated with a Raman spectrometer to demonstrate the feasibility of Raman monitoring in-situ. Additionally, an alternative method was investigated for monitoring transitions in highly fluorescent low-k materials where Raman can not be used. The fluorescence intensity was used to effectively monitor Ta to low-k transitions. As a secondary objective, the Raman technique was used to monitor the composition of polishing slurries, which in the case of copper CMP, have a rich chemistry, which may change during the course of polishing due to consumption and decomposition of certain constituents. Various aspects, such as small layer thickness (<50 mum), continuous flow of the slurry, and dynamics of the film removal process pose a great challenge to the monitoring of slurry components between the pad and the wafer. The slurry constituents such as oxidants and corrosion inhibitors have unique signatures that can be detected using spectroscopic techniques. In this study Raman spectroscopy was used to detect and quantify chemical species such as hydroxylamine, benzotriazole and hydrogen peroxide in-situ. A more detailed study pertaining to the protonation of hydroxylamine with respect to the pH was also performed. Finally, surface enhanced Raman spectroscopy (SERS) was also investigated to improve the detection of pyridine and benzotriazole at low concentrations (<100 ppm).

  17. Anisotropic Raman Spectroscopy of Few-Layer Phosphorene

    NASA Astrophysics Data System (ADS)

    Du, Yuchen; Wu, Wangran; Maassen, Jesse; Luo, Zhe; Lundstrom, Mark; Xu, Xianfan; Ye, Peide

    Much recent research of black phosphorus (BP) and phosphorene has been focused on their unique anisotropy of this novel 2D material in terms of electrical, optical and thermal properties. Here we report the emerging Raman spectroscopy measurements of BP with respect to its isolation from bulk BP down to single layer phosphorene. The found frequency shift of BP in Raman spectra is to be correlated with atomic motion of modes, which can be explained by applying classical model of coupled harmonic oscillators. Raman intensity of different modes has also been included in our studies, which is confirmed as a solid strategy to quickly determine BP layer thickness. In addition, more information of their mechanical properties can also be obtained from Raman spectroscopy. The work was supported in part by NSF ECCS-1449270, NSF/AFOSR EFRI 2DARE Program, and ARO W911NF-15-1-0574.

  18. Developing fibre optic Raman probes for applications in clinical spectroscopy.

    PubMed

    Stevens, Oliver; Iping Petterson, Ingeborg E; Day, John C C; Stone, Nick

    2016-04-01

    Raman spectroscopy has been shown by various groups over the last two decades to have significant capability in discriminating disease states in bodily fluids, cells and tissues. Recent development in instrumentation, optics and manufacturing approaches has facilitated the design and demonstration of various novel in vivo probes, which have applicability for myriad of applications. This review focusses on key considerations and recommendations for application specific clinical Raman probe design and construction. Raman probes can be utilised as clinical tools able to provide rapid, non-invasive, real-time molecular analysis of disease specific changes in tissues. Clearly the target tissue location, the significance of spectral changes with disease and the possible access routes to the region of interest will vary for each clinical application considered. This review provides insight into design and construction considerations, including suitable probe designs and manufacturing materials compatible with Raman spectroscopy. PMID:26956027

  19. Remote cure monitoring of polymeric resins by laser Raman spectroscopy

    SciTech Connect

    Hong, K.C.; Vess, T.M.; Lyon, R.E.; Myrick, M.L.

    1993-05-01

    The validity of using Raman spectroscopy to monitor the cure chemistries of amine-cured epoxy is demonstrated by correlating NIR absorbance measurements with Raman measurements for a concentration series of bisphenol-A diglycidylether in its own reaction product with diethylamine. The intensity of a normalized Raman peak at 1240 cm{sup {minus}l}, assigned to the epoxide functionality, was found to be linearly related to the concentration of epoxide groups in the resin mixtures. Also, it is shown that the Ciba-Geigy Matrimid 5292 system can be monitored by ex-situ FT-Raman spectroscopy by observing changes in the carbonyl stretching (1773 cm{sup {minus}1}) or the C=C stretching of maleimide (1587 cm{sup {minus}1}) during the cure reaction.

  20. Tip-enhanced Raman spectroscopy and near-field polarization

    NASA Astrophysics Data System (ADS)

    Saito, Yuika; Mino, Toshihiro; Verma, Prabhat

    2015-12-01

    Tip-enhanced Raman spectroscopy (TERS) is a powerful tool for High-resolution Raman spectroscopy. In this method, a metal coated nano-tip acts as a plasmonic antenna to enhance the originally weak Raman scattering from a nanometric volume of a sample. The technique enables to detect Raman scattering light from nano-scale area and also enhance the light intensity with combination of near-filed light and localized surface plasmon generated at a metallized tip apex. Nowadays TERS is used to investigate various nano-scale samples, for examples, carbon nanotubes, graphenes DNA and biomaterials. As the TERS developed, there is high demand to investigate the properties of near-field light e.g. polarization properties. We have analyzed the polarization properties of near-field light in TERS and successfully realized the quantitative nano-imaging by visible light.

  1. Monitoring the influence of antibiotic exposure using Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Samek, Ota; Zemanek, Pavel; Bernatova, Silvie; Jezek, Jan; Sery, Mojmir; Jakl, Petr; Siler, Martin; Ruzicka, Filip

    2014-03-01

    Here we report on combination of the data obtained from MICs (minimum inhibitory concentrations) with infor- mation of microoragnisms fingerprint provided by Raman spectroscopy. In our feasibility study we could follow mechanisms of the bacteriostatic versus bactericidal action on biofilm-positive Staphylococcus epidermidis simply by monitoring Raman bands corresponding to DNA translating the changes introduced by selected antibiotics. The Raman spectra of Staphylococcus epidermidis treated with a bacteriostatic agent show little effect on DNA which is in contrast with the action of a bactericidal agent where decreased in dedicated Raman spectra signal strength suggests DNA fragmentation. Moreover, we demonstrate that Raman tweezers are indeed able to distinguish strains of biofilm-forming (biofilm-positive) and biofilm-negative Staphylococcus epidermidis strains using principal component analysis (PCA).

  2. Investigation of germanium Raman lasers for the mid-infrared.

    PubMed

    De Leonardis, Francesco; Troia, Benedetto; Soref, Richard A; Passaro, Vittorio M N

    2015-06-29

    In this paper we present a detailed theoretical investigation of integrated racetrack Raman lasers based on the germanium material system operating in the mid-infrared beyond the germanium two-photon absorption cut-off wavelength of 3.17 μm. The effective Raman gain has been estimated in waveguides based on germanium-on-silicon, germanium-on-SOI and germanium-on-Si3N4 technology platforms as a function of their crystallographic orientations. Furthermore, general design guidelines have been determined by means of a comparative analysis of Raman laser performance, i.e. the threshold power, polarization and directionality of the excited Stokes signals as a function of racetrack cavity length and directional-coupler dimensions. Finally, the emitted Raman laser power has been evaluated as a function of overall propagation losses and operative wavelengths up to 3.8 μm, while the time dynamics of Raman lasers has been simulated assuming continuous and pulse waves as input pump signals. PMID:26191733

  3. Single bacteria identification by Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Strola, Samy Andrea; Baritaux, Jean-Charles; Schultz, Emmanuelle; Simon, Anne Catherine; Allier, Cédric; Espagnon, Isabelle; Jary, Dorothée; Dinten, Jean-Marc

    2014-11-01

    We report on rapid identification of single bacteria using a low-cost, compact, Raman spectroscope. We demonstrate that a 60-s procedure is sufficient to acquire a comprehensive Raman spectrum in the range of 600 to 3300. This time includes localization of small bacteria aggregates, alignment on a single individual, and spontaneous Raman scattering signal collection. Fast localization of small bacteria aggregates, typically composed of less than a dozen individuals, is achieved by lensfree imaging over a large field of view of 24. The lensfree image also allows precise alignment of a single bacteria with the probing beam without the need for a standard microscope. Raman scattered light from a 34-mW continuous laser at 532 nm was fed to a customized spectrometer (prototype Tornado Spectral Systems). Owing to the high light throughput of this spectrometer, integration times as low as 10 s were found acceptable. We have recorded a total of 1200 spectra over seven bacterial species. Using this database and an optimized preprocessing, classification rates of ˜90% were obtained. The speed and sensitivity of our Raman spectrometer pave the way for high-throughput and nondestructive real-time bacteria identification assays. This compact and low-cost technology can benefit biomedical, clinical diagnostic, and environmental applications.

  4. Single Molecule Raman Spectroscopy Under High Pressure

    NASA Astrophysics Data System (ADS)

    Fu, Yuanxi; Dlott, Dana

    2014-06-01

    Pressure effects on surface-enhanced Raman scattering spectra of Rhdoamine 6G adsorbed on silver nanoparticle surfaces was studied using a confocal Raman microscope. Colloidal silver nanoparticles were treated with Rhodamine 6G (R6G) and its isotopically substituted partner, R6G-d4. Mixed isotopomers let us identify single-molecule spectra, since multiple-molecule spectra would show vibrational transitions from both species. The nanoparticles were embedded into a poly vinyl alcohol film, and loaded into a diamond anvil cell for the high-pressure Raman scattering measurement. Argon was the pressure medium. Ambient pressure Raman scattering spectra showed few single-molecule spectra. At moderately high pressure ( 1GPa), a surprising effect was observed. The number of sites with observable spectra decreased dramatically, and most of the spectra that could be observed were due to single molecules. The effects of high pressure suppressed the multiple-molecule Raman sites, leaving only the single-molecule sites to be observed.

  5. Shell-isolated nanoparticle-enhanced Raman spectroscopy.

    PubMed

    Li, Jian Feng; Huang, Yi Fan; Ding, Yong; Yang, Zhi Lin; Li, Song Bo; Zhou, Xiao Shun; Fan, Feng Ru; Zhang, Wei; Zhou, Zhi You; Wu, De Yin; Ren, Bin; Wang, Zhong Lin; Tian, Zhong Qun

    2010-03-18

    Surface-enhanced Raman scattering (SERS) is a powerful spectroscopy technique that can provide non-destructive and ultra-sensitive characterization down to single molecular level, comparable to single-molecule fluorescence spectroscopy. However, generally substrates based on metals such as Ag, Au and Cu, either with roughened surfaces or in the form of nanoparticles, are required to realise a substantial SERS effect, and this has severely limited the breadth of practical applications of SERS. A number of approaches have extended the technique to non-traditional substrates, most notably tip-enhanced Raman spectroscopy (TERS) where the probed substance (molecule or material surface) can be on a generic substrate and where a nanoscale gold tip above the substrate acts as the Raman signal amplifier. The drawback is that the total Raman scattering signal from the tip area is rather weak, thus limiting TERS studies to molecules with large Raman cross-sections. Here, we report an approach, which we name shell-isolated nanoparticle-enhanced Raman spectroscopy, in which the Raman signal amplification is provided by gold nanoparticles with an ultrathin silica or alumina shell. A monolayer of such nanoparticles is spread as 'smart dust' over the surface that is to be probed. The ultrathin coating keeps the nanoparticles from agglomerating, separates them from direct contact with the probed material and allows the nanoparticles to conform to different contours of substrates. High-quality Raman spectra were obtained on various molecules adsorbed at Pt and Au single-crystal surfaces and from Si surfaces with hydrogen monolayers. These measurements and our studies on yeast cells and citrus fruits with pesticide residues illustrate that our method significantly expands the flexibility of SERS for useful applications in the materials and life sciences, as well as for the inspection of food safety, drugs, explosives and environment pollutants. PMID:20237566

  6. Raman spectroscopy of blood in-vitro

    NASA Astrophysics Data System (ADS)

    Villanueva-Luna, A. E.; Castro-Ramos, J.; Vazquez-Montiel, S.; Flores-Gil, A.; Ortiz-Lima, C. M.; Delgado-Atencio, J. A.

    2012-03-01

    We present Raman spectra from a sample of 8 volunteers that have different type of blood. The experimental data were carried out using a 785 nm excitation laser and an ocean optics spectrometer of 6 cm-1 resolution, with a used spectral region from 1000 to 1800 cm-1. We find Raman features at 1000 and 1542 cm-1 regarded with hemoglobin and its derivatives. Also we find Raman features at 1248 and 1342 cm-1 that are now regarded with pure fibrin. In this work, we use Principal Component analysis (PCA) to determine all variations of our samples, which allows us to define a classification of the influence of the blood type. Finally, we found vibrational lines of cholesterol, glucose and triglycerides that are reported in literature.

  7. Raman spectroscopy of polyhedral carbon nano-onions

    NASA Astrophysics Data System (ADS)

    Codorniu Pujals, Daniel; Arias de Fuentes, Olimpia; Desdín García, Luis F.; Cazzanelli, Enzo; Caputi, Lorenzo S.

    2015-09-01

    The Raman spectra of polyhedral carbon nano-onions (PCO), obtained by underwater arc discharge of graphite electrodes, are studied. While the general Raman spectrum of PCO is very similar to those of other carbon nanostructures, including spherical nano-onions, the fine structure of the G and 2D bands gives valuable information that allows using Raman spectroscopy for differentiating the PCO from other carbon structures. The interpretation of the features of the fine structure of the spectra is supported by evidences obtained by TEM.

  8. Raman Spectroscopy Analysis Of Mechanical Stress Near Cu-TSVs

    NASA Astrophysics Data System (ADS)

    De Wolf, Ingrid

    2011-09-01

    This paper discusses Raman spectroscopy measurements of stress near Cu-TSVs (Through Silicon Vias) used in 3D stacking of thinned chips. It discusses the resolution and penetration depth of the technique and the relation between the measured Raman shift and stress. Using a simple model, the various stress components near TSVs are discussed and the relation between the measured Raman shift and these stress components is analyzed. Results obtained on TSVs with nearby shallow-trench isolation, with different Cu chemistry, with and without SiO2 layer on top, and with different aspect ratio are discussed and analyzed using the simple model.

  9. Sensitive algorithm for multiple-excitation-wavelength resonance Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Yellampalle, Balakishore; Wu, Hai-Shan; McCormick, William; Sluch, Mikhail; Martin, Robert; Ice, Robert; Lemoff, Brian E.

    2014-05-01

    Raman spectroscopy is a widely used spectroscopic technique with a number of applications. During the past few years, we explored the use of simultaneous multiple-excitation-wavelengths (MEW) in resonance Raman spectroscopy. This approach takes advantage of Raman band intensity variations across the Resonance Raman spectra obtained from two or more excitation wavelengths. Amplitude variations occur between corresponding Raman bands in Resonance Raman spectra due to complex interplay of resonant enhancement, self-absorption and laser penetration depth. We have developed a very sensitive algorithm to estimate concentration of an analyte from spectra obtained using the MEW technique. The algorithm uses correlations and least-square minimization approach to calculate an estimate for the concentration. For two or more excitation wavelengths, measured spectra were stacked in a two dimensional matrix. In a simple realization of the algorithm, we approximated peaks in the ideal library spectra as triangles. In this work, we present the performance of the algorithm with measurements obtained from a dual-excitation-wavelength Resonance Raman sensor. The novel sensor, developed at WVHTCF, detects explosives from a standoff distance. The algorithm was able to detect explosives with very high sensitivity even at signal-to-noise ratios as low as ~1.6. Receiver operating characteristics calculated using the algorithm showed a clear benefit in using the dual-excitation-wavelength technique over single-excitation-wavelength techniques. Variants of the algorithm that add more weight to amplitude variation information showed improved specificity to closely resembling spectra.

  10. Time-resolved Raman spectroscopy for in situ planetary mineralogy.

    PubMed

    Blacksberg, Jordana; Rossman, George R; Gleckler, Anthony

    2010-09-10

    Planetary mineralogy can be revealed through a variety of remote sensing and in situ investigations that precede any plans for eventual sample return. We briefly review those techniques and focus on the capabilities for on-surface in situ examination of Mars, Venus, the Moon, asteroids, and other bodies. Over the past decade, Raman spectroscopy has continued to develop as a prime candidate for the next generation of in situ planetary instruments, as it provides definitive structural and compositional information of minerals in their natural geological context. Traditional continuous-wave Raman spectroscopy using a green laser suffers from fluorescence interference, which can be large (sometimes saturating the detector), particularly in altered minerals, which are of the greatest geophysical interest. Taking advantage of the fact that fluorescence occurs at a later time than the instantaneous Raman signal, we have developed a time-resolved Raman spectrometer that uses a streak camera and pulsed miniature microchip laser to provide picosecond time resolution. Our ability to observe the complete time evolution of Raman and fluorescence spectra in minerals makes this technique ideal for exploration of diverse planetary environments, some of which are expected to contain strong, if not overwhelming, fluorescence signatures. We discuss performance capability and present time-resolved pulsed Raman spectra collected from several highly fluorescent and Mars-relevant minerals. In particular, we have found that conventional Raman spectra from fine grained clays, sulfates, and phosphates exhibited large fluorescent signatures, but high quality spectra could be obtained using our time-resolved approach. PMID:20830184

  11. The substrate matters in the Raman spectroscopy analysis of cells

    NASA Astrophysics Data System (ADS)

    Mikoliunaite, Lina; Rodriguez, Raul D.; Sheremet, Evgeniya; Kolchuzhin, Vladimir; Mehner, Jan; Ramanavicius, Arunas; Zahn, Dietrich R. T.

    2015-08-01

    Raman spectroscopy is a powerful analytical method that allows deposited and/or immobilized cells to be evaluated without complex sample preparation or labeling. However, a main limitation of Raman spectroscopy in cell analysis is the extremely weak Raman intensity that results in low signal to noise ratios. Therefore, it is important to seize any opportunity that increases the intensity of the Raman signal and to understand whether and how the signal enhancement changes with respect to the substrate used. Our experimental results show clear differences in the spectroscopic response from cells on different surfaces. This result is partly due to the difference in spatial distribution of electric field at the substrate/cell interface as shown by numerical simulations. We found that the substrate also changes the spatial location of maximum field enhancement around the cells. Moreover, beyond conventional flat surfaces, we introduce an efficient nanostructured silver substrate that largely enhances the Raman signal intensity from a single yeast cell. This work contributes to the field of vibrational spectroscopy analysis by providing a fresh look at the significance of the substrate for Raman investigations in cell research.

  12. The substrate matters in the Raman spectroscopy analysis of cells

    PubMed Central

    Mikoliunaite, Lina; Rodriguez, Raul D.; Sheremet, Evgeniya; Kolchuzhin, Vladimir; Mehner, Jan; Ramanavicius, Arunas; Zahn, Dietrich R.T.

    2015-01-01

    Raman spectroscopy is a powerful analytical method that allows deposited and/or immobilized cells to be evaluated without complex sample preparation or labeling. However, a main limitation of Raman spectroscopy in cell analysis is the extremely weak Raman intensity that results in low signal to noise ratios. Therefore, it is important to seize any opportunity that increases the intensity of the Raman signal and to understand whether and how the signal enhancement changes with respect to the substrate used. Our experimental results show clear differences in the spectroscopic response from cells on different surfaces. This result is partly due to the difference in spatial distribution of electric field at the substrate/cell interface as shown by numerical simulations. We found that the substrate also changes the spatial location of maximum field enhancement around the cells. Moreover, beyond conventional flat surfaces, we introduce an efficient nanostructured silver substrate that largely enhances the Raman signal intensity from a single yeast cell. This work contributes to the field of vibrational spectroscopy analysis by providing a fresh look at the significance of the substrate for Raman investigations in cell research. PMID:26310910

  13. Fourier transform-Raman spectroscopy of amber

    NASA Astrophysics Data System (ADS)

    Edwards, H. G. M.; Farwell, D. W.

    1996-08-01

    The FT-Raman spectra of specimens of genuine amber and of those of unknown origin are reported. Vibrational assignments are made for the genuine species and characteristic bands are identified. Comparison with the Raman spectra of samples of modern pine resin has facilitated the vibrational description of the bands; the unknown specimens were identified as being false ambers of acrylate and polyurethane origin. The presence of small amounts of sulphur and succinic acid in the genuine amber samples have provided a guide to the geographical origin of these samples.

  14. Metallized Capillaries as Probes for Raman Spectroscopy

    NASA Technical Reports Server (NTRS)

    Pelletier, Michael

    2003-01-01

    A class of miniature probes has been proposed to supplant the fiber-optic probes used heretofore in some Raman and fluorescence spectroscopic systems. A probe according to the proposal would include a capillary tube coated with metal on its inside to make it reflective. A microlens would be hermetically sealed onto one end of the tube. A spectroscopic probe head would contain a single such probe, which would both deliver laser light to a sample and collect Raman or fluorescent light emitted by the sample.

  15. Characterization of oil-producing microalgae using Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Samek, O.; Zemánek, P.; Jonáš, A.; Telle, H. H.

    2011-10-01

    Raman spectroscopy offers a powerful alternative analytical method for the detection and identification of lipids/oil in biological samples, such as algae and fish. Recent research in the authors' groups, and experimental data only very recently published by us and a few other groups suggest that Raman spectroscopy can be exploited in instances where fast and accurate determination of the iodine value (associated with the degree of lipid unsaturation) is required. Here the current status of Raman spectroscopy applications on algae is reviewed, and particular attention is given to the efforts of identifying and selecting oil-rich algal strains for the potential mass production of commercial biofuels and for utilization in the food industry.

  16. Two-dimensional Raman-terahertz spectroscopy of water

    PubMed Central

    Savolainen, Janne; Ahmed, Saima; Hamm, Peter

    2013-01-01

    Two-dimensional Raman-terahertz (THz) spectroscopy is presented as a multidimensional spectroscopy directly in the far-IR regime. The method is used to explore the dynamics of the collective intermolecular modes of liquid water at ambient temperatures that emerge from the hydrogen-bond networks water forming. Two-dimensional Raman-THz spectroscopy interrogates these modes twice and as such can elucidate couplings and inhomogeneities of the various degrees of freedoms. An echo in the 2D Raman-THz response is indeed identified, indicating that a heterogeneous distribution of hydrogen-bond networks exists, albeit only on a very short 100-fs timescale. This timescale appears to be too short to be compatible with more extended, persistent structures assumed within a two-state model of water. PMID:24297930

  17. [Raman spectroscopy study on the structure of ginsenoside Rg3].

    PubMed

    Qu, Xiao-Bo; Zhao, Yu; Song, Yan; Zhang, Wei; Zhao, Bing; Li, Yu-Xin

    2008-03-01

    Ginsenoside Rg3, discovered from Red Panax ginseng, is a new anticancer agent, which shows inhibitive activities of tumor metastasis in mice and in vitro tumor cell invasion. There are two isomers for ginsenoside Rg3: 20-(R)-Rg3 and 20-(S)-Rg3. The research on the Rg3 structure is limitted, with no report on the use of Raman spectroscopy in such molecules. In the present article, the authors employed the Raman spectroscopy to study the structure of ginsenoside Rg3. Compared with 20-(R)-Rg3, the hydrocarbon chain of 20-(S)-Rg3 is located in the inner of molecules. In addition, there are significant differences in band location and relative intensity between the spectra of 20-(R)-Rg3 and 20-(S)-Rg3, and this indicates that Raman spectroscopy can be used as a simple, fast and accurate analytical tool to identify ginsenoside Rg3 isomers. PMID:18536414

  18. Raman Spectroscopy Studies of Normal and Burned Biological Tissue

    NASA Astrophysics Data System (ADS)

    Zarnani, Faranak; Maass, David; Idris, Ahamed; Glosser, Robert

    2011-03-01

    Burn injuries are a significant medical problem, and need to be treated quickly and precisely. Burned skin needs to be removed early, within hours (less than 24 hrs) of injury, when the margins of the burn are still hard to define. Studies show that treating and excising burn wounds soon after the injury prevents the wound from becoming deeper, reduces the release of proinflammatory mediators, and reduces or prevents the systemic inflammatory reaction syndrome. Also, removing burned skin prepares the affected region for skin grafting. Raman spectroscopy could be used as an objective diagnostic method that will assist burn surgeons in removing burned skin precisely. As a first step in developing a diagnostic tool, we present Raman spectroscopy information from normal and burned ex vivo rat skin, and a comparison of our findings. Raman spectroscopy is explored for its specificity and sensitivity.

  19. Electronic Raman Spectroscopy of Iron Doped Magnesium Oxide.

    NASA Astrophysics Data System (ADS)

    Poirier, Alain

    1982-03-01

    The nearby excited states of Fe('2+) in MgO have been observed by Raman spectroscopy for the first time. We observed an A(,1g) impurity mode (185 cm('-1)) and an electronic transition at 110.5 (+OR-) .8 cm('-1) which we associate with the first excited states of the ferrous ion, (GAMMA)(,3g) and (GAMMA)(,4g), previously observed by far infra-red optical absorption. Crystal field theory and group theory are used to characterize the energy levels and the wavefunctions of the ferrous ion. The observed reduction in the spin -orbit splitting of the energy levels is accounted for by solving the Jahn-Teller Hamiltonian in the approximation of the cluster model. Uniaxial stress applied to the MgO:Fe('2+) samples produced a shift in the observed electronic transitions. The stress Hamiltonian is solved from which is extracted the experimental value of the strain coupling coefficient to E(,g) deformation (V(,2) = 7140 (+OR-) 1800 cm('-1)) which led, ultimately, to the Jahn-Teller coupling coefficients and to the Jahn-Teller energies ((E(,JT))(,E) = 80 cm(' -1) and 3/2(E(,JT))(,T) = 150('-1)) pertinent to the ferrous ion in MgO.

  20. Femtosecond broadband stimulated Raman spectroscopy: Apparatus and methods

    PubMed Central

    McCamant, David W.; Kukura, Philipp; Yoon, Sangwoon; Mathies, Richard A.

    2005-01-01

    The laser, detection system, and methods that enable femtosecond broadband stimulated Raman spectroscopy (FSRS) are presented in detail. FSRS is a unique tool for obtaining high time resolution (<100 fs) vibrational spectra with an instrument response limited frequency resolution of <10 cm–1. A titanium:Sapphire-based laser system produces the three different pulses needed for FSRS: (1) A femtosecond visible actinic pump that initiates the photochemistry, (2) a narrow bandwidth picosecond Raman pump that provides the energy reservoir for amplification of the probe, and (3) a femtosecond continuum probe that is amplified at Raman resonances shifted from the Raman pump. The dependence of the stimulated Raman signal on experimental parameters is explored, demonstrating the expected exponential increase in Raman intensity with concentration, pathlength, and Raman pump power. Raman spectra collected under different electronic resonance conditions using highly fluorescent samples highlight the fluorescence rejection capabilities of FSRS. Data are also presented illustrating our ability: (i) To obtain spectra when there is a large transient absorption change by using a shifted excitation difference technique and (ii) to obtain high time resolution vibrational spectra of transient electronic states. PMID:17183413

  1. Characterization of uranium tetrafluoride (UF 4 ) with Raman spectroscopy

    DOE PAGESBeta

    Villa-Aleman, Eliel; Wellons, Matthew S.

    2016-03-22

    The Raman spectrum of uranium tetrafluoride (UF4) is unambiguously characterized with multiple Raman excitation laser sources for the first time. Across different laser excitation wavelengths, UF4 demonstrates 16 distinct Raman bands within the 50-400 cm-1 region. The observed Raman bands are representative of various F-F vibrational modes. UF4 also shows intense fluorescent bands in the 325 – 750 nm spectral region. Comparison of the UF4 spectrum with the ZrF4 spectrum, its crystalline analog, demonstrates a similar Raman band structure consistent with group theory predictions for expected Raman bands. Additionally, a demonstration of combined scanning electron microscopy (SEM) and in situmore » Raman spectroscopy microanalytical measurements of UF4 particulates shows that despite the inherent weak intensity of Raman bands, identification and characterization are possible for micron-sized particulates with modern instrumentation. The published well characterized UF4 spectrum is extremely relevant to nuclear materials and nuclear safeguard applications.« less

  2. Sequentially shifted excitation Raman spectroscopy: novel algorithm and instrumentation for fluorescence-free Raman spectroscopy in spectral space.

    PubMed

    Cooper, John B; Abdelkader, Mohamed; Wise, Kent L

    2013-08-01

    A novel Raman spectrometer is presented in a handheld format. The spectrometer utilizes a temperature-controlled, distributed Bragg reflector diode laser, which allows the instrument to operate in a sequentially shifted excitation mode to eliminate fluorescence backgrounds, fixed pattern noise, and room lights, while keeping the Raman data in true spectral space. The cost-efficient design of the instrument allows rapid acquisition of shifted excitation data with a shift time penalty of less than 2 s. The Raman data are extracted from the shifted excitation spectra using a novel algorithm that is typically three orders of magnitude faster than conventional shifted-excitation algorithms operating in spectral space. The superiority of the instrument and algorithm in terms of background removal and signal-to-noise ratio is demonstrated by comparison to FT-Raman, standard deviation spectra, shifted excitation Raman difference spectroscopy (SERDS), and conventional multiple-shift excitation methods. PMID:23876736

  3. Raman spectroscopy of garnet-group minerals

    USGS Publications Warehouse

    Mingsheng, P.; Mao, Ho-kwang; Dien, L.; Chao, E.C.T.

    1994-01-01

    The Raman spectra of the natural end members of the garnet-group minerals, which include pyrope, almandine and spessarite of Fe-Al garnet series and grossularite, andradite and uvarovite of Ca-Fe garnet series, have been studied. Measured Raman spectra of these minerals are reasonably and qualitatively assigned to the internal modes, translational and rotatory modes of SiO4 tetrahedra, as well as the translational motion of bivalent cations in the X site. The stretch and rotatory Alg modes for the Fe-Al garnet series show obvious Raman shifts as compared with those for the Ca-Fe garnet series, owing to the cations residing in the X site connected with SiO4 tetrahedra by sharing the two edges. The Raman shifts of all members within either of the series are attributed mainly to the properties of cations in the X site for the Fe-Al garnet series and in the Y site for the Ca-Fe garnet series. ?? 1994 Institute of Geochemistry, Chinese Academy of Sciences.

  4. Studies on Nephrite and Jadeite Jades by Fourier Transform Infrared (ftir) and Raman Spectroscopic Techniques

    NASA Astrophysics Data System (ADS)

    Tan, T. L.; Ng, L. L.; Lim, L. C.

    2013-10-01

    The mineralogical properties of black nephrite jade from Western Australia are studied by Fourier transform infrared (FTIR) spectroscopy using both transmission and specular reflectance techniques in the 4000-400 cm-1 wavenumber region. The infrared absorption peaks in the 3700-3600 cm-1 region which are due to the O-H stretching mode provides a quantitative analysis of the Fe/(Fe+Mg) ratio in the mineral composition of jade samples. The Fe/(Fe+Mg) percentage in black nephrite is found to be higher than that in green nephrite, but comparable to that of actinolite (iron-rich nephrite). This implies that the mineralogy of black nephrite is closer to actinolite than tremolite. The jade is also characterized using Raman spectroscopy in the 1200-200 cm-1 region. Results from FTIR and Raman spectroscopic data of black nephrite jade are compared with those of green nephrite jade from New Zealand and jadeite jade from Myanmar. Black nephrite appears to have a slightly different chemical composition from green nephrite. Spectra from FTIR and Raman spectroscopic techniques were found to be useful in differentiating black nephrite, green nephrite, and green jadeite jades. Furthermore, data on refractive index, specific gravity, and hardness of black nephrite jade are measured and compared with those of green nephrite and of jadeite jade.

  5. Probing Bi2 Te3 thin nanoplates by Raman Spectroscopy

    NASA Astrophysics Data System (ADS)

    He, Rui; Delaney, Conor; Beck, Ben; Kidd, Tim; Chancey, Cliff; Wang, Zhenhua; Qiu, Richard; Gao, Xuan

    2014-03-01

    Two infrared (IR)-active vibrational modes centered at 93 and 113 cm-1 are observed in Raman spectra from as-grown thin nanoplates (NPs) of topological insulator Bi2Te3. The presence of IR modes in Raman scattering reveals a breakdown of inversion symmetry in thin NPs grown on SiO2. Both Raman and IR modes are preserved after typical device fabrication processes, suggesting the robustness of surface properties. In NPs transferred to another SiO2 substrate, the IR modes are absent, and the Raman spectra are similar to those from bulk samples. These differences could be attributed to interactions between the SiO2 substrate and the as-grown NPs. Supported by NSF and American Chemical Society Petroleum Research Fund.

  6. Trace vapour detection at room temperature using Raman spectroscopy.

    PubMed

    Chou, Alison; Radi, Babak; Jaatinen, Esa; Juodkazis, Saulius; Fredericks, Peter M

    2014-04-21

    A miniaturized flow-through system consisting of a gold coated silicon substrate based on enhanced Raman spectroscopy has been used to study the detection of vapour from model explosive compounds. The measurements show that the detectability of the vapour molecules at room temperature depends sensitively on the interaction between the molecule and the substrate. The results highlight the capability of a flow system combined with Raman spectroscopy for detecting low vapour pressure compounds with a limit of detection of 0.2 ppb as demonstrated by the detection of bis(2-ethylhexyl)phthalate, a common polymer additive emitted from a commercial polyvinyl chloride (PVC) tubing at room temperature. PMID:24588003

  7. Condition Assessment of Kevlar Composite Materials Using Raman Spectroscopy

    NASA Technical Reports Server (NTRS)

    Washer, Glenn; Brooks, Thomas; Saulsberry, Regor

    2007-01-01

    This viewgraph presentation includes the following main concepts. Goal: To evaluate Raman spectroscopy as a potential NDE tool for the detection of stress rupture in Kevlar. Objective: Test a series of strand samples that have been aged under various conditions and evaluate differences and trends in the Raman response. Hypothesis: Reduction in strength associated with stress rupture may manifest from changes in the polymer at a molecular level. If so, than these changes may effect the vibrational characteristics of the material, and consequently the Raman spectra produced from the material. Problem Statement: Kevlar composite over-wrapped pressure vessels (COPVs) on the space shuttles are greater than 25 years old. Stress rupture phenomena is not well understood for COPVs. Other COPVs are planned for hydrogen-fueled vehicles using Carbon composite material. Raman spectroscopy is being explored as an non-destructive evaluation (NDE) technique to predict the onset of stress rupture in Kevlar composite materials. Test aged Kevlar strands to discover trends in the Raman response. Strength reduction in Kevlar polymer will manifest itself on the Raman spectra. Conclusions: Raman spectroscopy has shown relative changes in the intensity and FWHM of the 1613 cm(exp -1) peak. Reduction in relative intensity for creep, fleet leader, and SIM specimens compared to the virgin strands. Increase in FWHM has been observed for the creep and fleet leader specimens compared to the virgin strands. Changes in the Raman spectra may result from redistributing loads within the material due to the disruption of hydrogen bonding between crystallites or defects in the crystallites from aging the Kevlar strands. Peak shifting has not been observed to date. Analysis is ongoing. Stress measurements may provide a tool in the short term.

  8. Kerr-gated picosecond Raman spectroscopy and Raman photon migration of equine bone tissue with 400-nm excitation

    NASA Astrophysics Data System (ADS)

    Morris, Michael D.; Goodship, Allen E.; Draper, Edward R. C.; Matousek, Pavel; Towrie, Michael; Parker, Anthony W.

    2004-07-01

    We show that Raman spectroscopy with visible lasers, even in the deep blue is possible with time-gated Raman spectroscopy. A 4 picosec time gate allows efficient fluorescence rejection, up to 1000X, and provides almost background-free Raman spectra with low incident laser power. The technology enables spectroscopy with better than 10X higher scattering efficiency than is possible with the NIR (785 nm and 830 nm) lasers that are conventionally used. Raman photon migration is shown to allow depth penetration. We show for the first time that Kerr-gated Raman spectra of bone tissue with blue laser excitation enables both fluorescence rejection and depth penetration.

  9. Raman spectroscopy of small-diameter nanotubes

    NASA Astrophysics Data System (ADS)

    Hulman, M.; Pfeiffer, R.; Kuzmany, H.

    2004-01-01

    Results based on Raman measurements of small-diameter nanotubes (NTs) are presented and discussed in this paper. The NTs with diameters from 1 nm down to 0.4 nm were produced either as the inner tubes in the double-wall carbon NTs (DWCNTs) or as tubes embedded in the channels of the zeolite crystals. While analysing the Raman spectra attention was paid to the radial breathing mode (RBM), the D line and the G band. For both NT systems the RBM frequency was found to follow the same functional diameter dependence as the tubes with larger diameters. However, in contrast to the latter, the diameters of the thin tubes obtained from density functional theory calculations must be taken into account to explain satisfactorily the observed line positions. The resonance behaviour of the RBM intensities was recorded for the tubes in zeolites. It allows us to ascribe a position of the RBM to a particular NT. This result also demonstrates the breakdown of a simple tight-binding approach to the electronic structure but agrees with predictions from ab initio calculations. The D line of the outer tubes in DWCNTs is dispersive, similar to the single-wall carbon NTs. However, the rate of dispersion is reduced for the inner tubes in DWCNTs. This is attributed to the fact that the inner and outer tubes are probed with the same laser excitation. The linear shift due to the increasing laser energy is compensated by the negative shift due to the NT diameter. The latter is smaller for the inner NTs which leads to a stronger compensation of their dispersive behaviour. This effect is even stronger for the NTs in zeolites. In the extreme case, the strong Raman lines are not dispersive at all. This unexpected behaviour was explained by the detailed ab initio calculation of the phonon structure. The G bands of the inner semiconducting tubes were observed as new features in the Raman spectra of DWCNTs. On the other hand, no lines of metallic inner tubes were found. G bands of semiconducting as well as metallic NTs were detected for the zeolite samples. In either case, Raman lines due to the recently proposed Peierls-like mechanism for the thin metallic tubes were not indentified. This mechanism must therefore cause a significant reduction in Raman intensity. EHPRG Award Lecture.

  10. Gold nanoshells for surface enhanced Raman spectroscopy and drug delivery

    NASA Astrophysics Data System (ADS)

    Barhoumi, Aoune

    Gold nanoshells are tunable plasmonic nanostructures consisting of spherical silica cores wrapped with thin layer of Au. Based on the size of the Au layer with respect to the silica core, gold nanoshells can resonantly absorb or scatter light at any wavelength on the visible or infrared. On resonance, gold nanoshells interact strongly with light to give rise to collective oscillations of the free electrons against the background of the ionic core, phenomena known as localized surface plasmons. The free electron oscillation creates surface plasmon multimodes of various orders. As a result, the average local near field surrounding the Au nanoshell is enhanced. The local field enhancement has been extensively used in different applications. In this work, the local near-field is used to enhance the Raman spectroscopy of DNA and explore the different modes attributed to the base composition and structure of the DNA sequence. We showed that urface enhanced Raman spectroscopy of DNA is dominated by the adenine modes regardless of the base composition of the DNA sequence, a property that we have used to develop a DNA label-free detection system. As absorbers, plasmon-resonant Au nanoshells can convert absorbed light into heat. As a consequence, the temperature on the Au nanoshell surface increases dramatically. This property is used to light-trigger the release of variety of therapeutic molecules such as single stranded DNA, siRNA and small molecules. We demonstrated that the local heat can be used to dehybridize double stranded DNA attached to the Au surface via a thiol moiety on one of the DNA strands. The complementary sequence (therapeutic sequence) is released at temperature lower than the standard melting temperature of same DNA sequence. Moreover, small molecules (DAPI) which were initially intercalated on the double stranded DNA attached to the Au surface were successfully released due to the heat generated around the nanoshell surface. Finally, siRNA molecules were also released using a different system made of PLL (polylysine) attached to Au nanoshells. The electrostatic interaction between the negatively charged siRNA and the positively charged PLL was overcome by the thermal perturbation causing the siRNA to be released. In vitro experiments successfully showed the release of siRNA, single stranded DNA and small molecules.

  11. Resonance Raman spectroscopy in twisted bilayer graphene

    NASA Astrophysics Data System (ADS)

    Righi, A.; Venezuela, P.; Chacham, H.; Costa, S. D.; Fantini, C.; Ruoff, R. S.; Colombo, L.; Bacsa, W. S.; Pimenta, M. A.

    2013-12-01

    In this work we study the Raman spectra of twisted bilayer graphene samples, with different twisting angles, by changing the incident laser energy between 2.54 and 4.14 eV. The spectra exhibit a number of extra peaks, classified in different families, each one associated with bilayer graphenes with different twisting rotational angles. We theoretically analyze the laser energy dependence of these extra peaks considering a set of discrete wavevectors within the interior of the Brillouin zone of graphene, which activate special double-resonance Raman processes. Our result show a nice qualitative agreement between the experimental and simulated spectra, demonstrating that these extra peaks are indeed ascribed to an umklapp double-resonance process in graphene systems.

  12. Off-axis Raman spectroscopy in semiconductors

    NASA Astrophysics Data System (ADS)

    Shi, Lingyun; Menéndez, José

    1998-03-01

    The standard geometry for Raman experiments in semiconductors is the backscattering mode. Due to the large index of refraction in these materials, backscattering selection rules are invoked even in cases when the external angle of incidence of the laser beam is not negligible. Small deviations from the backscattering selection rules, however, provide important structural information. For example, these deviations can be used to determine the stress tensor in stressed silicon.(G.H. Loechelt, N.G. Cave, and J. Menéndez, Appl. Phys. Lett. 66), 3639 (1995) We report here a systematic way to enhance the deviations from the backscattering geometry by using high-index of refraction materials as the incident medium. Specifically, we utilize ZnSe crystals to obtain large internal angles of incidence in strained SiGe/Si layers. In addition, we investigate the possibility of observing evanescent field Raman scattering from diamond using total internal reflection conditions at the ZnSe/diamond interface. -------------------------------------------------------------

  13. Raman Spectroscopy Study of Prostatic Adenocarcinoma Bulk Tissues

    NASA Astrophysics Data System (ADS)

    Devpura, S.; Dai, H.; Thakur, J. S.; Naik, R.; Cao, A.; Pandya, A.; Auner, G. W.; Sarkar, F.; Sakr, W.; Naik, V.

    2009-03-01

    Prostate cancer is one of the most common types of cancer among men. The mortality rate for this disease can be dramatically reduced if it can be diagnosed in its early stages. Raman spectroscopy is one of the optical techniques which can provide fingerprints of a disease in terms of its molecular composition which changes due to the onset of disease. The aim of this project is to investigate the differences in the Raman spectra to identify benign epithelium (BE), prostatic intraepithelial neoplasia (PIN) and adenocarcinoma of various Gleason grades in archived bulk tissues embedded in paraffin wax. For each tissue, two adjacent tissue sections were cut and dewaxed, where one of the sections was stained using haematoxylin and eosin for histological examination and the other unstained adjacent section was used for Raman spectroscopic studies. We have collected Raman spectra from 10 prostatic adenocarcinoma dewaxed tissue sections using Raman microscope (785 nm excitation laser). The data were analyzed using statistical methods of principal component analysis and discriminant function analysis to classify the tissue regions. The results indicate that Raman Spectroscopy can differentiate between BE, PIN and Cancer regions.

  14. [Study on the treatment turquoise using Raman spectroscopy].

    PubMed

    Chen, Quan-li; Yuan, Xin-qiang; Chen, Jing-zhong; Qi, Li-jian

    2010-07-01

    Due to a variety of the enhancement and treatment turquoises discovered in gem markets, the identification of turquoise is becoming more and more difficult. By using laser Raman spectroscopy analysis, the characteristics of Raman spectra of the pressed and filled turquoises were studied. The results show that laser Raman spectroscopy is an effective technique to identify the enhancement and treatment turquoises and the natural ones, moreover, it's a non-destructive testing method. The Raman spectra of the enhancement and treatment turquoises are resulted mainly from the vibrational mode and frequency of water, hydroxyl units, PO4 tetrahedron and CH2 units. Besides, they have the characteristic Raman spectra peaks at 2,937, 2,883 and 1,451 cm(-1) which are attributed to the stretching vibration and the bending vibration of CH2, respectively. These characteristic Raman vibration bands, it will help to distinguish the natural turquoises and the treatment ones. The study provides a new train of thought on the rapid, accurate, and non-destructive identification of turquoise. PMID:20827971

  15. Vibrational characterization of pheomelanin and trichochrome F by Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Galván, Ismael; Jorge, Alberto; Solano, Francisco; Wakamatsu, Kazumasa

    2013-06-01

    We characterize for the first time the vibrational state of natural pheomelanin using Raman spectroscopy and model pigment synthesized from 5-S-cysteinyldopa. The shape of the Raman spectrum was very different from that of eumelanin. Four Raman bands were visible in the 500-2000 cm-1 wavenumber region about 500, 1150, 1490 and 2000 cm-1, which we assigned to the out-of-plane deformation and the stretching vibration of the phenyl rings, to the stretching vibration of C-N bonds or the stretching and wagging vibration of CH2, and to overtone or combination bands. Interestingly, we also show that the Raman spectrum of synthetic trichochrome F, a pigment that may be produced along with pheomelanin during pheomelanogenesis, is different from that of pheomelanin and similar to the spectrum of eumelanin. We could detect Raman signal of both eumelanin and pheomelanin in feathers and hairs where both pigments simultaneously occur without the need of isolating the pigment. This indicates that Raman spectroscopy represents a non-invasive method to detect pheomelanin and distinguish it from other pigments. This may be especially relevant to detect pheomelanin in animal skin including humans, where it has been associated with animal appearance and classification, human phototypes, prevention of skin diseases and cancer risk.

  16. Raman spectroscopy and oral exfoliative cytology

    NASA Astrophysics Data System (ADS)

    Sahu, Aditi; Shah, Nupur; Mahimkar, Manoj; Garud, Mandavi; Pagare, Sandeep; Nair, Sudhir; Krishna, C. Murali

    2014-03-01

    Early detection of oral cancers can substantially improve disease-free survival rates. Ex vivo and in vivo Raman spectroscopic (RS) studies on oral cancer have demonstrated the applicability of RS in identifying not only malignant and premalignant conditions but also cancer-field-effects: the earliest events in oral carcinogenesis. RS has also been explored for cervical exfoliated cells analysis. Exfoliated cells are associated with several advantages like non-invasive sampling, higher patient compliance, transportation and analysis at a central facility: obviating need for on-site instrumentation. Thus, oral exfoliative cytology coupled with RS may serve as a useful adjunct for oral cancer screening. In this study, exfoliated cells from healthy controls with and without tobacco habits, premalignant lesions (leukoplakia and tobacco-pouch-keratosis) and their contralateral mucosa were collected using a Cytobrush. Cells were harvested by vortexing and centrifugation at 6000 rpm. The cellular yield was ascertained using Neubauer's chamber. Cell pellets were placed on a CaF2 window and Raman spectra were acquired using a Raman microprobe (40X objective) coupled HE-785 Raman spectrometer. Approximately 7 spectra were recorded from each pellet, following which pellet was smeared onto a glass slide, fixed in 95% ethanol and subjected to Pap staining for cytological diagnosis (gold standard). Preliminary PC-LDA followed by leave-one-out cross validation indicate delineation of cells from healthy and all pathological conditions. A tendency of classification was also seen between cells from contralateral, healthy tobacco and site of premalignant lesions. These results will be validated by cytological findings, which will serve as the basis for building standard models of each condition.

  17. Infrared spectroscopy of interstellar shocks

    NASA Technical Reports Server (NTRS)

    Mckee, C. F.; Chernoff, D. F.; Hollenbach, D. J.

    1984-01-01

    Infrared emission lines from interstellar shocks provide valuable diagnostics for violent events in the interstellar medium, such as supernova remnants and mass outflow from young stellar objects. There are two types of interstellar shocks: in J shocks, gas properties 'jump' from their preshock to their postshock values in a shock front with a thickness equal to or less than one mean free path; radiation is emitted behind the shock front, primarily in the visible and ultraviolet, but with a few strong infrared lines, such as OI(63 microns). Such shocks occur in ionized or neutral atomic gas, or at high velocities (equal to or greater than 50 km/s) in molecular gas. In C shocks, gas is accelerated and heated by collisions between charged particles, which have a low concentration and are coupled to the magnetic field, and neutral particles; radiation is generated throughout the shock and is emitted almost entirely in infrared emission lines. Such shocks occur in weakly ionized molecular gas for shock velocities below about 50 km/s.

  18. Raman spectroscopy: Caution when interpreting organic carbon from oxidising environments

    NASA Astrophysics Data System (ADS)

    Brolly, Connor; Parnell, John; Bowden, Stephen

    2016-02-01

    Oxidation on Mars is primarily caused by the high influx of cosmic and solar radiation which interacts with the Martian surface. The evidence of this can be seen in the ubiquitous red colouration of the Martian sediment. This radiation will destroy most signals of life in the top few metres of the Martian surface. If organic carbon (one of the building blocks of life) is present within the accessible Martian sediments, it is very likely that it will have experienced some oxidation. ESA's ExoMars mission set to fly in 2018, has on board a miniaturised Raman spectrometer. As Raman spectroscopy is sensitive to carbonaceous material and will be primarily used to characterise organics, it is essential that the effect oxidation has on the Raman carbon signal is assessed. Oxidised carbonaceous shales were analysed using Raman spectroscopy to assess this issue. Results show that haematite has a band which occurs in the same frequency as the carbon D band, which cannot be distinguished from each other. This can lead to a misidentification of the carbon D band and a misinterpretation of the carbon order. Consequently, caution must be taken when applying Raman spectroscopy for organic carbon analysis in oxidised terrestrial and extraterrestrial environments, including on Mars.

  19. Light trapping in thin-film solar cells measured by Raman spectroscopy

    SciTech Connect

    Ledinský, M.; Moulin, E.; Bugnon, G.; Meillaud, F.; Ballif, C.; Ganzerová, K.; Vetushka, A.; Fejfar, A.

    2014-09-15

    In this study, Raman spectroscopy is used as a tool to determine the light-trapping capability of textured ZnO front electrodes implemented in microcrystalline silicon (μc-Si:H) solar cells. Microcrystalline silicon films deposited on superstrates of various roughnesses are characterized by Raman micro-spectroscopy at excitation wavelengths of 442 nm, 514 nm, 633 nm, and 785 nm, respectively. The way to measure quantitatively and with a high level of reproducibility the Raman intensity is described in details. By varying the superstrate texture and with it the light trapping in the μc-Si:H absorber layer, we find significant differences in the absolute Raman intensity measured in the near infrared wavelength region (where light trapping is relevant). A good agreement between the absolute Raman intensity and the external quantum efficiency of the μc-Si:H solar cells is obtained, demonstrating the validity of the introduced method. Applications to thin-film solar cells, in general, and other optoelectronic devices are discussed.

  20. Tissue-engineered constructs of human oral mucosa examined by Raman spectroscopy.

    PubMed

    Khmaladze, Alexander; Ganguly, Arindam; Kuo, Shiuhyang; Raghavan, Mekhala; Kainkaryam, Raghu; Cole, Jacqueline H; Izumi, Kenji; Marcelo, Cynthia L; Feinberg, Stephen E; Morris, Michael D

    2013-04-01

    A noninvasive quality monitoring of tissue-engineered constructs is a required component of any successful tissue-engineering technique. During a 2-week production period, ex vivo produced oral mucosa-equivalent constructs (EVPOMEs) may encounter adverse culturing conditions that might compromise their quality and render them ineffective. We demonstrate the application of near-infrared Raman spectroscopy to in vitro monitoring of EVPOMEs during their manufacturing process, with the ultimate goal of applying this technology in situ to monitor the grafted EVPOMEs. We identify Raman spectroscopic failure indicators for less-than optimal EVPOMEs that are stressed by higher temperature and exposure to higher than normal concentration of calcium ions. Raman spectra of EVPOMEs exposed to thermal and calcium stress showed correlation of the band height ratio of CH(2) deformation to phenylalanine ring breathing modes, providing a Raman metric to distinguish between viable and nonviable constructs. We compared these results to histology and glucose consumption measurements, demonstrating that Raman spectroscopy is more sensitive and specific to changes in proteins' secondary structure not visible by H&E histology. We also exposed the EVPOMEs to rapamycin, a cell growth inhibitor and cell proliferation capacity preserver, and distinguished between EVPOMEs pretreated with 2 nM rapamycin and controls, using the ratio of the Amide III envelope to the phenylalanine band as an indicator. PMID:22992065

  1. Interface formation between pentacene and silver contacts investigated by surface-enhanced Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Paez-Sierra, Beynor A.; Marulanda, Diana M.; Rodríguez, Hernán.

    2014-10-01

    Interface formation between organic semiconductors and substrates or electrodes is of great interest to develop functional devices. In this paper we discuss on the interface formation between the organic semiconductor pentacene and silver as the top electrode. Pentacene is commonly used as active layer in organic field-effect transistors (OFETs). It is known that in OFEts significant percentage of the drain current is realized at organic layer thickness below 5 nm. Therefore, understanding the monolayer regime is vital to identify the physics and chemistry of the organic semiconductor. We report Raman spectroscopy measurements of 1.5 nm pentacene films deposited under high vacuum conditions onto Au or SiO2 and covered by silver contacts. In order to achieve a detailed molecular identity upon metal evaporation, Raman spectra at each evaporation stage was recorded. Analysis proved that a bare 1.5 nm pentacene film on smooth Au substrates reflects significant enhancement of the Raman signal. Silver contact of about 1 nm thickness promotes enhancement of the Raman internal vibrational modes along the activation of normally infrared-active modes, and the enhancement factors are estimated to be close to 100. The Raman spectroscopy measurements indicate absence of metallorganic pentacene-Ag complexes regardless of the substrate.

  2. Background Elimination and Noise Reduction by Mechanical Modulation Raman Spectroscopy

    NASA Astrophysics Data System (ADS)

    Hinko, Kathleen; Ibeneche, Chieze; Keidel, Andrea; Bartsch, Tobias; Florin, Ernst-Ludwig

    2011-03-01

    Raman spectroscopy is widely used by biophysicists for the molecular identification of cellular substructures. However, there are high levels of background and noise associated with Raman spectra from other molecules in the microscopic detection volume. We present two methods of mechanical modulation for background subtraction and noise reduction in a Raman microscope: (1) a three-axis stage modulation for fixed objects and (2) a separate optical trap modulation for objects in solution. With our technique, we completely eliminate the background in our spectra and improve the signal-to-noise ratio by two orders of magnitude. We applied this technique to lipid vesicles and fission yeast cells in solution. Additionally, we obtained mechanical modulation Raman spectra of fission yeast in three dimensions and observed spatial differences in the molecular composition for different metabolic states of a single yeast cell.

  3. Remote sensing of subsurface water temperature by laser Raman spectroscopy

    NASA Technical Reports Server (NTRS)

    Leonard, D. A.; Caputo, B.; Guagliardo, J. L.; Hoge, F. E.

    1980-01-01

    This paper describes experimental remote sensing of subsurface water temperature using the Raman spectroscopic technique. By the use of a pulsed laser and range gating detection techniques, Raman scattering is analyzed as a function of depth in a radar-like echo mode, and thus subsurface profiles of temperature and transmission are obtained. Experiments are described in which Raman data using polarization spectroscopy has been obtained from a ship as a function of depth in ocean water near Grand Bahama Island. A spectral temperature accuracy of + or - 1 C has been obtained from this data in the first two optical attenuation lengths. Raman data obtained from ocean water using the NASA airborne oceanographic lidar is also presented.

  4. Optimal algorithm for fluorescence suppression of modulated Raman spectroscopy.

    PubMed

    Mazilu, Michael; De Luca, Anna Chiara; Riches, Andrew; Herrington, C Simon; Dholakia, Kishan

    2010-05-24

    Raman spectroscopy permits probing of the molecular and chemical properties of the analyzed sample. However, its applicability has been seriously limited to specific applications by the presence of a strong fluorescence background. In our recent paper [Anal. Chem. 82, 738 (2010)], we reported a new modulation method for separating Raman scattering from fluorescence. By continuously changing the excitation wavelength, we demonstrated that it is possible to continuously shift the Raman peaks while the fluorescence background remains essentially constant. In this way, our method allows separation of the modulated Raman peaks from the static fluorescence background with important advantages when compared to previous work using only two [Appl. Spectrosc. 46, 707 (1992)] or a few shifted excitation wavelengths [Opt. Express 16, 10975 (2008)]. The purpose of the present work is to demonstrate a significant improvement of the efficacy of the modulated method by using different processing algorithms. The merits of each algorithm (Standard Deviation analysis, Fourier Filtering, Least-Squares fitting and Principal Component Analysis) are discussed and the dependence of the modulated Raman signal on several parameters, such as the amplitude and the modulation rate of the Raman excitation wavelength, is analyzed. The results of both simulation and experimental data demonstrate that Principal Component Analysis is the best processing algorithm. It improves the signal-to-noise ratio in the treated Raman spectra, reducing required acquisition times. Additionally, this approach does not require any synchronization procedure, reduces user intervention and renders it suitable for real-time applications. PMID:20588999

  5. Raman and infrared techniques for fighting drug-related crime: a preliminary assessment

    NASA Astrophysics Data System (ADS)

    Valussi, Silvia; Underhill, Mark

    2006-09-01

    A proof-of-concept hand-held Raman spectrometer and a commercial portable system based on Attenuated Total Reflectance Fourier Transform Infrared spectroscopy (ATR-FTIR) were assessed for the rapid, "at scene" analysis of illicit drugs. The objectives of such an assessment were twofold: 1) to determine the suitability of the systems in practical forensic casework and 2) to determine the potential of the use of such systems in covert operations. Data obtained are promising and demonstrate the potential advantages and limitations of the use of these techniques in these fields of operation.

  6. Raman-spectroscopy-based biosensing for applications in ophthalmology

    NASA Astrophysics Data System (ADS)

    Rusciano, Giulia; Capriglione, Paola; Pesce, Giuseppe; Zito, Gianluigi; Del Prete, Antonio; Cennamo, Giovanni; Sasso, Antonio

    2013-05-01

    Cell-based biosensors rely on the detection and identification of single cells as well as monitoring of changes induced by interaction with drugs and/or toxic agents. Raman spectroscopy is a powerful tool to reach this goal, being non-destructive analytical technique, allowing also measurements of samples in aqueous environment. In addition, micro-Raman measurements do not require preliminary sample preparation (as in fluorescence spectroscopy), show a finger-print spectral response, allow a spatial resolution below typical cell sizes, and are relatively fast (few s or even less). All these properties make micro-Raman technique particularly promising for high-throughput on-line analysis integrated in lab-on-a-chip devices. Herein, we demonstrate some applications of Raman analysis in ophthalmology. In particular, we demonstrate that Raman analysis can provide useful information for the therapeutic treatment of keratitis caused by Acanthamoeba Castellanii (A.), an opportunistic protozoan that is widely distributed in the environment and is known to produce blinding keratitis and fatal encephalitis. In particular, by combining Raman analysis with Principal Component Analysis (PCA), we have demonstrated that is possible to distinguish between live and dead cells, enabling, therefore to establish the effectiveness of therapeutic strategies to vanquish the protozoa. As final step, we have analyzed the presence of biochemical differences in the conjunctival epithelial tissues of patients affected by keratitis with respect to healthy people. As a matter of facts, it is possible to speculate some biochemical alterations of the epithelial tissues, rendering more favorable the binding of the protozoan. The epithelial cells were obtained by impression cytology from eyes of both healthy and keratitis-affected individuals. All the samples were analyzed by Raman spectroscopy within a few hours from cells removal from eyes. The results of this analysis are discussed.

  7. Raman spectroscopy for in-situ monitoring of electrode processes

    SciTech Connect

    Varma, R; Cook, G M; Yao, N P

    1982-04-01

    The theoretical and experimental applications of Raman spectroscopic techniques to the study of battery electrode processes are described. In particular, the potential of Raman spectroscopy as an in-situ analytical tool for the characterization of the structure and composition of electrode surface layers at electrode-electrolyte interfaces during electrolysis is examined. It is anticipated that this understanding of the battery electrode processes will be helpful in designing battery active material with improved performance. The applications of Raman spectroscopy to the in-situ study of electrode processes has been demonstrated in a few selected areas, including: (1) the anodic corrosion of lead in sulfuric acid and (2) the anodization and sulfation of tetrabasicleadsulfate in sulfuric acid. Preliminary results on the anodization of iron and on the electrochemical behavior of nickel positive-electrode active material in potassium hydroxide electrolytes are presented in the Appendix.

  8. Surface enhanced Raman spectroscopy of aromatic compounds on silver nanoclusters

    NASA Astrophysics Data System (ADS)

    Fleger, Y.; Mastai, Y.; Rosenbluh, M.; Dressler, D. H.

    2009-03-01

    Surface enhanced Raman spectroscopy (SERS) has been used to characterize multilayers of three different aromatic compounds in the proximity of silver nanoclusters. SERS of mercapto benzoic acid (MBA), which adsorbs onto the silver nanoclusters through the sulfur moiety, exhibits frequency shifts in comparison to the Raman spectrum of crystalline MBA. Conversely, benzoic acid and benzophenone that adsorb through the oxygen species lack these frequency shifts, and show only a typical SERS enhancement. We employed X-ray photoelectron spectroscopy (XPS), to probe the nature of the binding between the silver and the three different aromatic compounds. Thereafter, we assigned the major Raman peaks of all three molecules to specific molecular vibrations. Overall, this enables us to determine the origin of the observed shifts in the SERS spectrum of MBA and similar molecules.

  9. Monitoring lignocellulosic bioethanol production processes using Raman spectroscopy.

    PubMed

    Iversen, Jens A; Ahring, Birgitte K

    2014-11-01

    Process control automation in the emerging biorefinery industry may be achieved by applying effective methods for monitoring compound concentrations during the production processes. This study examines the application of Raman spectroscopy with an excitation wavelength of 785nm and an immersion probe for in situ monitoring the progression of pretreatment, hydrolysis and fermentation processes in the production of lignocellulosic ethanol. Raman signals were attenuated by light scattering cells and lignocellulosic particulates, which the quantification method to some degree could correct for by using an internal standard in the spectra. Allowing particulates to settle by using a slow stirring speed further improved results, suggesting that Raman spectroscopy should be used in combination with continuous separation when used to monitor process mixtures with large amounts of particulates. The root mean square error of prediction (RMSE) of ethanol and glucose measured in real-time was determined to be 0.98g/L and 1.91g/L respectively. PMID:25255187

  10. Cone penetrometer fiber optic raman spectroscopy probe assembly

    DOEpatents

    Kyle, Kevin R.; Brown, Steven B.

    2000-01-01

    A chemically and mechanically robust optical Raman spectroscopy probe assembly that can be incorporated in a cone penetrometer (CPT) for subsurface deployment. This assembly consists of an optical Raman probe and a penetrometer compatible optical probe housing. The probe is intended for in-situ chemical analysis of chemical constituents in the surrounding environment. The probe is optically linked via fiber optics to the light source and the detection system at the surface. A built-in broadband light source provides a strobe method for direct measurement of sample optical density. A mechanically stable sapphire window is sealed directly into the side-wall of the housing using a metallic, chemically resistant, hermetic seal design. This window permits transmission of the interrogation light beam and the resultant signal. The spectroscopy probe assembly is capable of accepting Raman, Laser induced Fluorescence, reflectance, and other optical probes with collimated output for CPT deployment.

  11. Abnormal anti-Stokes Raman scattering and surface-enhanced infrared absorption spectroscopy studies of carbon nanotubes electrochemically functionalized with poly(2,2‧-bithiophene-co-pyrene)

    NASA Astrophysics Data System (ADS)

    Baibarac, M.; Baltog, I.; Smaranda, I.; Scocioreanu, M.; Mevellec, J. Y.; Lefrant, S.

    2014-08-01

    A new composite material was synthesized via the electrochemical oxidation of 2,2‧-bithiophene (BTh) and pyrene (Py) monomers dissolved in a solution of LiClO4 in CH3CN onto a working electrode of Au coated with a film of single-walled carbon nanotubes (SWNTs). The interaction of the poly(2,2‧-bithiophene-co-pyrene) (PBTh-Py) with the SWNTs and the orientation of the copolymer on the working electrode were studied by anti-Stokes and Stokes Raman scattering and FTIR spectroscopy in the grazing-incidence angle reflection geometry. The Raman lines at 1464 and 1435 cm-1, attributed to the symmetric stretching modes of the Cdbnd C bond in the quinoid and aromatic rings of the PBTh-Py copolymer, were observed when the working electrode is either a blank Au film or a Au support coated with a SWNT film. In the latter case, charge transfer occurs at the interface of the two constituents. This charge transfer leads to functionalization of the carbon nanotubes with the copolymer molecules. The presence of enhanced anti-Stokes Raman lines at -1461, -1435 and -1187 cm-1 indicates a resonant optical excitation process of the PBTh-Py/SWNT composite. The FTIR spectra acquired under polarized light for the PBTh-Py copolymer electrosynthesized on a bare Au support reveal significant changes in the absorption bands situated in the spectral ranges of 1000-1150 and 1550-1650 cm-1 that originate in the surface-enhanced IR absorption (SEIRA) processes. The functionalization of the SWNTs with the PBTh-Py copolymer is evidenced by the enhancement of the absorption of the FTIR bands at 793 and 846 cm-1, which are assigned to the Csbnd Ssbnd C deformation vibrational mode and the substituted benzene ring, respectively, due to the effects of steric hindrance that are induced for the copolymer molecules by the binding of carbon nanotubes.

  12. Analysis of scorpion venom composition by Raman Spectroscopy

    NASA Astrophysics Data System (ADS)

    Martínez-Zérega, Brenda E.; González-Solís, José L.

    2015-01-01

    In this work we study the venom of two Centruroides scorpion species using Raman spectroscopy. The spectra analysis allows to determine the venoms chemical composition and to establish the main differences and similarities among the species. It is also shown that the use of Principal Component Analysis may help to tell apart between the scorpion species.

  13. Raman Under Nitrogen. The High-Resolution Raman Spectroscopy of Crystalline Uranocene, Thorocene, and Ferrocene

    SciTech Connect

    Hager, J S.; Zahardis, James; Pagni, Richard M.; Compton, Robert N.; Li, Jun

    2004-02-08

    The utility of recording Raman spectroscopy under liquid nitrogen, a technique we call Raman Under Nitrogen (RUN), is demonstrated for ferrocene, uranocene and thorocene. Using RUN, low temperature (liquid nitrogen cooled) Raman spectra for these compounds exhibit higher resolution than previous studies and new vibrational features are reported. The first Raman spectra of crystalline uranocene at 77 K are reported using excitation from argon (5145 ) and krypton (6764 ) ion lasers. The spectra obtained showed bands corresponding to vibrational transitions at 212, 236, 259, 379, 753, 897, 1500, and 3042 cm-1 , assigned to ring-metal-ring stretching, ring-metal tilting, out-of-plane CCC bending, in-plane CCC bending, ring-breathing, C-H bending, CC stretching and CH stretching, respectively. The assigned vibrational bands are compared to those of uranocene in THF and thorocene. All vibrational frequencies of the ligands, except the 259 cm-1 out-of-plane CCC bending mode, were found to increase upon coordination. A broad polarizable band centered about {approx}460 cm-1 was also observed. The 460 cm-1 band is greatly enhanced relative to the vibrational Raman transitions with excitation from the krypton ion laser, which is indicative of an electronic resonance Raman process as has been shown previously. The electronic resonance Raman band is observed to split into three distinct bands at 450, 461 and 474 cm-1 with 6764 excitation. Relativistic density functional theory (DFT) is used to provide theoretical interpretations of the measured spectra.

  14. Planetary surface exploration using Raman spectroscopy for minerals and organics

    NASA Astrophysics Data System (ADS)

    Blacksberg, J.; Alerstam, E.; Maruyama, Y.; Charbon, E.; Rossman, G. R.; Shkolyar, S.; Farmer, J. D.

    2013-12-01

    Raman spectroscopy has been identified as one of the primary techniques for planetary surface mineralogy. It is widely used as a laboratory technique since it can identify nearly all crystalline mineral phases. Using a small spot size on the surface (on the order of a micron), mineral phases can be mapped onto microscopic images preserving information about surface morphology. As a result, this technique has been steadily gaining support for in situ exploration of a variety of target bodies, for example Mars, the Moon, Venus, asteroids, and comets. In addition to in situ exploration, Raman spectroscopy has been identified as a feasible means for pre-selection of samples on Mars for subsequent return to Earth. This is in part due to the fact that Raman can detect many organics in addition to minerals. As a result, the most relevant rock samples containing organics (potentially fossil biosignatures) may potentially be selected for return to Earth. We present a next-generation instrument that builds on the widely used 532 nm Raman technique to provide a means for performing Raman spectroscopy without the background noise that is often generated by fluorescence of minerals and organics. We use time-resolved laser spectroscopy to eliminate this fluorescence interference that can often make it difficult or impossible to obtain Raman spectra. We will discuss significant advances leading to the feasibility of a compact time-resolved spectrometer, including the development of a new solid-state detector capable of sub-ns temporal resolution. We will address the challenges of analyzing surface materials, often organics, that exhibit short-lifetime fluorescence. We will present result on planetary analog samples to demonstrate the instrument performance including fluorescence rejection.

  15. Micro-Raman spectroscopy shows how the coating process affects the characteristics of hydroxylapatite.

    PubMed

    Saber-Samandari, Saeed; Alamara, Kadhim; Saber-Samandari, Samaneh; Gross, Karlis A

    2013-12-01

    The diversity in the structural and chemical state of apatites allows implant manufacturers to fine-tune implant properties. This requires suitable manufacturing processes and characterization tools to adjust the amorphous phase and hydroxyl content from the source hydroxylapatite. Hydroxylapatite was processed by high-velocity oxy-fuel spraying, plasma spraying and flame spraying, and primarily analyzed by Raman spectroscopy. Investigation of rounded splats, the building blocks of thermal spray coatings, allowed correlation between the visual identity of the splat surface and the Raman spectra. Splats were heat-treated to crystallize any remaining amorphous phase. The ν1 PO4 stretching peak at 950-970 cm(-1) displayed the crystalline order, but the hydroxyl peak at 3572 cm(-1) followed the degree of dehydroxylation. Hydroxyl loss was greatest for flame-sprayed particles, which create the longest residence time for the melted particle. Higher-frequency hydroxyl peaks in flame- and plasma-sprayed splats indicated a lower structural order for the recrystallized hydroxylapatite within the splats. Crystallization at 700 °C has shown potential for revealing hydroxyl ions previously trapped in amorphous calcium phosphate. This work compares Fourier transform infrared and Raman spectroscopy to measure the hydroxyl content in rapidly solidified apatites and shows that Raman spectroscopy is more suitable. PMID:23973389

  16. Remote detection of explosives using Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Fulton, Jack

    2011-05-01

    Stand-off detection of potentially hazardous small molecules at distances that allow the user to be safe has many applications, including explosives and chemical threats. The Naval Surface Warfare Center, Crane Division, with EYZtek, Inc. of Ohio, developed a prototype stand-off, eye-safe Raman spectrometer. With a stand-off distance greater than twenty meters and scanning optics, this system has the potential of addressing particularly difficult challenges in small molecule detection. An overview of the system design and desired application space is presented.

  17. In situ identification and analysis of automotive paint pigments using line segment excitation Raman spectroscopy: I. Inorganic topcoat pigments.

    PubMed

    Suzuki, E M; Carrabba, M

    2001-09-01

    Several applications of Raman spectroscopy in the forensic sciences have recently been demonstrated, but few have involved the analysis of paints. Undoubtedly, this is a reflection of the sample degradation problems often encountered when a visible or near-infrared laser is focused on a light-absorbing matrix. In this study, a dispersive CCD Raman spectrometer (785 nm) was used in a configuration which collected scattered light from an excitation region 3 mm long and 80 microm wide, instead of from a focused spot. Sample degradation was not observed, and Raman spectra of automotive paints of all colors were readily obtained. Most of the paints analyzed were U.S. automobile original finishes (1974 to 1989) from the Reference Collection of Automotive Paints, and the inorganic pigments examined were those which had been identified previously by infrared spectroscopy in finishes from this collection. Prominent peaks of rutile were observed in Raman spectra of light-colored nonmetallic finishes for both monocoats and basecoat/clearcoat systems, and the rutile peaks are readily distinguished from those of anatase. The lead chromates (Chrome Yellow, Molybdate Orange, and silica-encapsulated versions of the two) are the strongest Raman scatterers among the pigments examined, and Chrome Yellow was identified by Raman spectroscopy in several yellow and orange nonmetallic monocoats for which infrared absorptions of this pigment were not observed. Raman spectroscopy also provides an unequivocal means to distinguish Chrome Yellow from Molybdate Orange. This is particularly helpful for the analysis of paints containing light pigment loads or encapsulated pigments since the two formulations cannot be differentiated by infrared spectroscopy in such cases. The iron-containing pigments, ferric oxide, hydrous ferric oxide, and Prussian Blue, are relatively weak Raman scatterers, but peaks of hydrous ferric oxide and Prussian Blue were observed in spectra of paints containing heavy pigment loads. Because no sample preparation is required. Raman spectroscopy provides an excellent means to rapidly screen reference panels for the presence of certain pigments, and some examples of the differences in Raman spectra which occur for paints having similar colors are presented. PMID:11569543

  18. Infrared, Polarized Raman, and SERS Spectra of Borax

    NASA Astrophysics Data System (ADS)

    Devi, S. Arya; Philip, Daizy; Aruldhas, G.

    1994-11-01

    Infrared and polarized Raman spectra of Na2B4O7 · 10H2O are recorded and analyzed. The vibrational assignments are made on the basis of vibrations due to BO4 and BO3 groups, water molecules, and (B)OH bonds. Three types of water molecules exist in the crystal, and the BO4 groups are considerably distorted. Band assignments are confirmed by deuterium substitution. A SERS spectrum recorded in a silver colloid shows three enhanced bands at 800, 480, and 464 cm-1.

  19. Characterization of flavonoid 3-Methoxyquercetin performed by FT-IR and FT-Raman spectroscopies and DFT calculations

    NASA Astrophysics Data System (ADS)

    de Toledo, T. A.; da Silva, L. E.; Botelho, T. C.; Ramos, R. J.; de Souza, P. T., Jr.; Teixeira, A. M. R.; Freire, P. T. C.; Bento, R. R. F.

    2012-12-01

    In the present study, the natural product 3-Methoxyquercetin, a flavonoid with potential antiviral activity, was characterized through infrared and Raman spectroscopies combined with Density Functional Theory calculation. The flavonoid was extracted from Strychnos pseudoquina St. Hil (Loganiaceae) by chromatographic techniques. The optimized molecular structure and calculated vibrational spectra were performed by B3LYP/6-31G (d,p) basis set. The optimized structure was compared with X-ray diffraction data of other flavonoids compounds, and the theoretical data are in good agreement with experimental ones. Fourier transform-Raman and -infrared spectra, as well as the assignment of the normal modes are also presented.

  20. Infrared spectroscopy of ionic clusters

    SciTech Connect

    Price, J.M. . Dept. of Chemistry Lawrence Berkeley Lab., CA )

    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.

  1. Flap monitoring using infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Keller, Alex; Wright, Leigh P.; Elmandjra, Mohamed; Mao, Jian-min

    2006-02-01

    We report results of clinical trials on flap monitoring in 65 plastic surgeries. Hemoglobin oxygen saturation of flap tissue (StO II) was monitored non-invasively by using ODISsey TM tissue oximeter, an infrared spectroscopic device. StO II measurements were conducted both intra-operatively and post-operatively. From the intra-operative measurements, we observed that StO II values dropped when the main blood vessels supplying the flap were clamped in surgery, and that StO II jumped after anastomosis to a value close to its pre-operative value. From post-operative monitoring measurements for the 65 flap cases, each lasted two days or so, we found that the StO II values approach to a level close to the baseline if the surgery was successful, and that the StO II value dropped to a value below 30% if there is a perfusion compromise, such as vascular thrombosis.

  2. Coherent Raman dual-comb spectroscopy and imaging

    NASA Astrophysics Data System (ADS)

    Ideguchi, Takuro; Holzner, Simon; Bernhardt, Birgitta; Guelachvili, Guy; Hänsch, Theodor W.; Picqué, Nathalie

    2014-11-01

    The invention of the optical frequency comb technique has revolutionized the field of precision spectroscopy, providing a way to measure the absolute frequency of any optical transition. Since, frequency combs have become common equipment for frequency metrology. In the last decade, novel applications for the optical frequency comb have been demonstrated beyond its original purpose. Broadband molecular spectroscopy is one of those. One such technique of molecular spectroscopy with frequency combs, dual-comb Fourier transform spectroscopy provides short measurement times with resolution and accuracy. Two laser frequency combs with slightly different repetition frequencies generate pairs of pulses with a linearly-scanned delay between pulses in a pair. The system without moving parts mimics a fast scanning Fourier transform interferometer. The measurement speed may be several orders of magnitude faster than that of a Michelson-based Fourier transform spectrometer, which opens up new opportunities for broadband molecular spectroscopy. Recently, dual-comb spectroscopy has been extended to nonlinear phenomena. A broadband Raman spectrum of molecular fingerprints may be measured within a few tens of microseconds with coherent Raman dual-comb spectroscopy. Raster scanning the sample leads to hyperspectral images. This rapid and broadband label-free vibrational spectroscopy and imaging technique might provide new diagnostic methods in a variety of scientific and industrial fields.

  3. A Raman and infrared spectroscopic study of the sulphate mineral aluminite Al2(SO4)(OH)4·7H2O

    NASA Astrophysics Data System (ADS)

    Frost, Ray L.; López, Andrés; Scholz, Ricardo; Wang, Lina

    2015-09-01

    The mineral aluminite has been studied using a number of techniques, including scanning electron microscopy (SEM) with energy dispersive spectroscopy (EDX) and Raman and infrared spectroscopy. Raman spectroscopy identifies multiple sulphate symmetric stretching modes in line with the three sulphate crystallographically different sites. Raman spectroscopy also identifies a low intensity band at 1069 cm-1 which may be attributed to a carbonate symmetric stretching mode, indicating the presence of thaumasite. The observation of multiple bands in this ν4 spectral region offers evidence for the reduction in symmetry of the sulphate anion from Td to C2v or even lower symmetry. The Raman band at 3588 cm-1 is assigned to the OH unit stretching vibration and the broad feature at around 3439 cm-1 to water stretching bands. Water stretching vibrations are observed at 3157, 3294, 3378 and 3439 cm-1. Vibrational spectroscopy enables an assessment of the molecular structure of aluminite to be made.

  4. Raman spectroscopy for the characterization of algal cells

    NASA Astrophysics Data System (ADS)

    Samek, Ota; Jonáš, Alexandr; Pilát, Zdeněk; Zemánek, Pavel; Nedbal, Ladislav; Tříska, Jan; Kotas, Petr; Trtílek, Martin

    2010-12-01

    Raman spectroscopy can elucidate fundamental questions about intercellular variability and what governs it. Moreover, knowing the metabolic response on single cell level this can significantly contribute to the study and use of microalgae in systems biology and biofuel technology. Raman spectroscopy is capable to measure nutrient dynamics and metabolism in vivo, in real-time, label free making it possible to monitor/evaluate population variability. Also, degree of unsaturation of the algae oil (iodine value) can be measured using Raman spectra obtained from single microalgae. The iodine value is the determination of the amount of unsaturation contained in fatty acids (in the form of double bonds). Here we demonstrate the capacity of the spatially resolved Raman microspectroscopy to determine the effective iodine value in lipid storage bodies of individual living algal cells. We employed the characteristic peaks in the Raman scattering spectra at 1,656 cm-1 (cis C=C stretching mode) and 1,445 cm-1 (CH2 scissoring mode) as the markers defining the ratio of unsaturated-to-saturated carbon-carbon bonds of the fatty acids in the algal lipids.

  5. Raman spectroscopy of Bacillus thuringiensis physiology and inactivation

    NASA Astrophysics Data System (ADS)

    Morrow, J. B.; Almeida, J.; Cole, K. D.; Reipa, V.

    2012-12-01

    The ability to detect spore contamination and inactivation is relevant to developing and determining decontamination strategy success for food and water safety. This study was conducted to develop a systematic comparison of nondestructive vibrational spectroscopy techniques (Surface-Enhanced Raman Spectroscopy, SERS, and normal Raman) to determine indicators of Bacillus thuringiensis physiology (spore, vegetative, outgrown, germinated and inactivated spore forms). SERS was found to provide better resolution of commonly utilized signatures of spore physiology (dipicolinic acid at 1006 cm-1 and 1387 cm-1) compared to normal Raman and native fluorescence indigenous to vegetative and outgrown cell samples was quenched in SERS experiment. New features including carotenoid pigments (Raman features at 1142 cm-1, 1512 cm-1) were identified for spore cell forms. Pronounced changes in the low frequency region (300 cm-1 to 500 cm-1) in spore spectra occurred upon germination and inactivation (with both free chlorine and by autoclaving) which is relevant to guiding decontamination and detection strategies using Raman techniques.

  6. Exploring Raman spectroscopy for the evaluation of glaucomatous retinal changes

    NASA Astrophysics Data System (ADS)

    Wang, Qi; Grozdanic, Sinisa D.; Harper, Matthew M.; Hamouche, Nicolas; Kecova, Helga; Lazic, Tatjana; Yu, Chenxu

    2011-10-01

    Glaucoma is a chronic neurodegenerative disease characterized by apoptosis of retinal ganglion cells and subsequent loss of visual function. Early detection of glaucoma is critical for the prevention of permanent structural damage and irreversible vision loss. Raman spectroscopy is a technique that provides rapid biochemical characterization of tissues in a nondestructive and noninvasive fashion. In this study, we explored the potential of using Raman spectroscopy for detection of glaucomatous changes in vitro. Raman spectroscopic imaging was conducted on retinal tissues of dogs with hereditary glaucoma and healthy control dogs. The Raman spectra were subjected to multivariate discriminant analysis with a support vector machine algorithm, and a classification model was developed to differentiate disease tissues versus healthy tissues. Spectroscopic analysis of 105 retinal ganglion cells (RGCs) from glaucomatous dogs and 267 RGCs from healthy dogs revealed spectroscopic markers that differentiated glaucomatous specimens from healthy controls. Furthermore, the multivariate discriminant model differentiated healthy samples and glaucomatous samples with good accuracy [healthy 89.5% and glaucomatous 97.6% for the same breed (Basset Hounds); and healthy 85.0% and glaucomatous 85.5% for different breeds (Beagles versus Basset Hounds)]. Raman spectroscopic screening can be used for in vitro detection of glaucomatous changes in retinal tissue with a high specificity.

  7. Distinguishing Cancerous Liver Cells Using Surface-Enhanced Raman Spectroscopy.

    PubMed

    Huang, Jing; Liu, Shupeng; Chen, Zhenyi; Chen, Na; Pang, Fufei; Wang, Tingyun

    2016-02-01

    Raman spectroscopy has been widely used in biomedical research and clinical diagnostics. It possesses great potential for the analysis of biochemical processes in cell studies. In this article, the surface-enhanced Raman spectroscopy (SERS) of normal and cancerous liver cells incubated with SERS active substrates (gold nanoparticle) was measured using confocal Raman microspectroscopy technology. The chemical components of the cells were analyzed through statistical methods for the SERS spectrum. Both the relative intensity ratio and principal component analysis (PCA) were used for distinguishing the normal liver cells (QSG-7701) from the hepatoma cells (SMMC-7721). The relative intensity ratio of the Raman spectra peaks such as I937/I1209, I1276/I1308, I1342/I1375, and I1402/I1435 was set as the judge boundary, and the sensitivity and the specificity using PCA method were calculated. The results indicated that the surface-enhanced Raman spectrum could provide the chemical information for distinguishing the normal cells from the cancerous liver cells and demonstrated that SERS technology possessed the possible applied potential for the diagnosis of liver cancer. PMID:25432931

  8. Quantitative monitoring of yeast fermentation using Raman spectroscopy.

    PubMed

    Iversen, Jens A; Berg, Rolf W; Ahring, Birgitte K

    2014-08-01

    Compared to traditional IR methods, Raman spectroscopy has the advantage of only minimal interference from water when measuring aqueous samples, which makes this method potentially useful for in situ monitoring of important industrial bioprocesses. This study demonstrates real-time monitoring of a Saccharomyces cerevisiae fermentation process using a Raman spectroscopy instrument equipped with a robust sapphire ball probe. A method was developed to correct the Raman signal for the attenuation caused by light scattering cell particulate, hence enabling quantification of reaction components and possibly measurement of yeast cell concentrations. Extinction of Raman intensities to more than 50 % during fermentation was normalized with approximated extinction expressions using Raman signal of water around 1,627 cm(-1) as internal standard to correct for the effect of scattering. Complicated standard multi-variant chemometric techniques, such as PLS, were avoided in the quantification model, as an attempt to keep the monitoring method as simple as possible and still get satisfactory estimations. Instead, estimations were made with a two-step approach, where initial scattering correction of attenuated signals was followed by linear regression. In situ quantification measurements of the fermentation resulted in root mean square errors of prediction (RMSEP) of 2.357, 1.611, and 0.633 g/L for glucose, ethanol, and yeast concentrations, respectively. PMID:24996999

  9. Spatially offset Raman spectroscopy (SORS) for liquid screening

    NASA Astrophysics Data System (ADS)

    Loeffen, Paul W.; Maskall, Guy; Bonthron, Stuart; Bloomfield, Matthew; Tombling, Craig; Matousek, Pavel

    2011-11-01

    Recently, Spatially Offset Raman Spectroscopy (SORS) has been discussed as a novel method for the screening of liquids, aerosols and gels (LAGs) at airports and for other security applications. SORS is an optical spectroscopic method which enables the precise chemical identification of substances from a reference list and, due to the rich spectral information, has an inherently high probability of detection and low false alarm rate. The method is generally capable of screening substances inside non-metallic containers such as plastic and glass bottles. SORS is typically successful through opaque plastic and coloured glass, which are often challenging for conventional backscatter Raman spectroscopy. SORS is performed in just a few seconds by shining a laser light onto the container and then measuring the Raman signal at the excitation point but also at one or more offset positions. Each measurement has different relative orthogonal contributions from the container and contents Raman spectra, so that, with no prior knowledge, the pure Raman spectra of both the container and contents can be extracted - either by scaled subtraction or via multivariate statistical methods in an automated process. In this paper, the latest results will be described from a prototype SORS device designed for aviation security and the advantages and limitations of SORS will be discussed.

  10. Bladder cancer diagnosis during cystoscopy using Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Grimbergen, M. C. M.; van Swol, C. F. P.; Draga, R. O. P.; van Diest, P.; Verdaasdonk, R. M.; Stone, N.; Bosch, J. H. L. R.

    2009-02-01

    Raman spectroscopy is an optical technique that can be used to obtain specific molecular information of biological tissues. It has been used successfully to differentiate normal and pre-malignant tissue in many organs. The goal of this study is to determine the possibility to distinguish normal tissue from bladder cancer using this system. The endoscopic Raman system consists of a 6 Fr endoscopic probe connected to a 785nm diode laser and a spectral recording system. A total of 107 tissue samples were obtained from 54 patients with known bladder cancer during transurethral tumor resection. Immediately after surgical removal the samples were placed under the Raman probe and spectra were collected and stored for further analysis. The collected spectra were analyzed using multivariate statistical methods. In total 2949 Raman spectra were recorded ex vivo from cold cup biopsy samples with 2 seconds integration time. A multivariate algorithm allowed differentiation of normal and malignant tissue with a sensitivity and specificity of 78,5% and 78,9% respectively. The results show the possibility of discerning normal from malignant bladder tissue by means of Raman spectroscopy using a small fiber based system. Despite the low number of samples the results indicate that it might be possible to use this technique to grade identified bladder wall lesions during endoscopy.

  11. Transcutaneous Raman spectroscopy of murine bone in vivo.

    PubMed

    Schulmerich, Matthew V; Cole, Jacqueline H; Kreider, Jaclynn M; Esmonde-White, Francis; Dooley, Kathryn A; Goldstein, Steven A; Morris, Michael D

    2009-03-01

    Raman spectroscopy can provide valuable information about bone tissue composition in studies of bone development, biomechanics, and health. In order to study the Raman spectra of bone in vivo, instrumentation that enhances the recovery of subsurface spectra must be developed and validated. Five fiber-optic probe configurations were considered for transcutaneous bone Raman spectroscopy of small animals. Measurements were obtained from the tibia of sacrificed mice, and the bone Raman signal was recovered for each probe configuration. The configuration with the optimal combination of bone signal intensity, signal variance, and power distribution was then evaluated under in vivo conditions. Multiple in vivo transcutaneous measurements were obtained from the left tibia of 32 anesthetized mice. After collecting the transcutaneous Raman signal, exposed bone measurements were collected and used as a validation reference. Multivariate analysis was used to recover bone spectra from transcutaneous measurements. To assess the validity of the transcutaneous bone measurements cross-correlations were calculated between standardized spectra from the recovered bone signal and the exposed bone measurements. Additionally, the carbonate-to-phosphate height ratios of the recovered bone signals were compared to the reference exposed bone measurements. The mean cross-correlation coefficient between the recovered and exposed measurements was 0.96, and the carbonate-to-phosphate ratios did not differ significantly between the two sets of spectra (p > 0.05). During these first systematic in vivo Raman measurements, we discovered that probe alignment and animal coat color influenced the results and thus should be considered in future probe and study designs. Nevertheless, our noninvasive Raman spectroscopic probe accurately assessed bone tissue composition through the skin in live mice. PMID:19281644

  12. Measuring Rocket Engine Temperatures with Hydrogen Raman Spectroscopy

    NASA Technical Reports Server (NTRS)

    Wehrmeyer, Joseph A.; Osborne, Robin J.; Trinh, Huu P.; Turner, James (Technical Monitor)

    2001-01-01

    Optically accessible, high pressure, hot fire test articles are available at NASA Marshall for use in development of advanced rocket engine propellant injectors. Single laser-pulse ultraviolet (UV) Raman spectroscopy has been used in the past in these devices for analysis of high pressure H2- and CH4-fueled combustion, but relies on an independent pressure measurement in order to provide temperature information. A variation of UV Raman (High Resolution Hydrogen Raman Spectroscopy) is under development and will allow temperature measurement without the need for an independent pressure measurement, useful for flows where local pressure may not be accurately known. The technique involves the use of a spectrometer with good spectral resolution, requiring a small entrance slit for the spectrometer. The H2 Raman spectrum, when created by a narrow linewidth laser source and obtained from a good spectral resolution spectrograph, has a spectral shape related to temperature. By best-fit matching an experimental spectrum to theoretical spectra at various temperatures, a temperature measurement is obtained. The spectral model accounts for collisional narrowing, collisional broadening, Doppler broadening, and collisional line shifting of each Raman line making up the H2 Stokes vibrational Q-branch spectrum. At pressures from atmospheric up to those associated with advanced preburner components (5500 psia), collisional broadening though present does not cause significant overlap of the Raman lines, allowing high resolution H2 Raman to be used for temperature measurements in plumes and in high pressure test articles. Experimental demonstrations of the technique are performed for rich H2-air flames at atmospheric pressure and for high pressure, 300 K H2-He mixtures. Spectrometer imaging quality is identified as being critical for successful implementation of technique.

  13. Standoff detection of explosive molecules using nanosecond gated Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Chung, Jin Hyuk; Cho, Soo Gyeong

    2013-06-01

    Recently, improvised explosive device (IED) has been a serious threat for many countries. One of the approaches to alleviate this threat is standoff detection of explosive molecules used in IEDs. Raman spectroscopy is a prospective method among many technologies under research to achieve this goal. It provides unique information of the target materials, through which the ingredients used in IEDs can be analyzed and identified. The main problem of standoff Raman spectroscopic detection is the large background noise hindering weak Raman signals from the target samples. Typical background noise comes from both ambient fluorescent lights indoor and sunlight outdoor whose intensities are usually much larger than that of Raman scattering from the sample. Under the proper condition using pulse laser and ICCD camera with nanosecond pulse width and gating technology, we succeed to separate and remove these background noises from Raman signals. For this experiment, we build an optical system for standoff detection of explosive molecules. We use 532 nm, 10 Hz, Q-switching Nd:YAG laser as light source, and ICCD camera triggered by laser Qswitching time with proper gate delay regarding the flight time of Raman from target materials. Our detection system is successfully applied to detect and identify more than 20 ingredients of IEDs including TNT, RDX, and HMX which are located 10 to 54 meters away from the system.

  14. Raman Spectroscopy Using a Tilted 2D MOT

    NASA Astrophysics Data System (ADS)

    Kwolek, Jonathan M.; Knutson, Erin; Narducci, Frank A.

    2014-05-01

    We demonstrate Raman spectroscopy using a cold and continuous beam of Rubidium atoms from a vapor-loaded, tilted two-dimensional magneto optical trap (2D MOT). The atoms emerge through a pinhole into an ultra-high vacuum chamber, and form a cold and slow moving beam of atoms with flux 109 atoms/sec with a most probable velocity of 10 m/s. The atoms travel across a set of laser beams which include an on-resonant state preparation beam, a beam tuned to drive a stimulated Raman transition, and another on-resonant readout beam. We observed Raman spectra which can include as many as 11 peaks. The width of the clock transition is consistent with the transit time of the atoms through the Raman fields. The width of the magnetic transitions is determined by laboratory magnetic noise. We have measured Rabi cycling on the clock transition using Raman beams in a co-propagating geometry by varying the laser power rather than pulse duration. Further developments will be made by introducing a momentum kick by using Raman beams in a counter-propagating geometry. Office of Naval Research.

  15. FT-Raman spectroscopy study of human breast tissue

    NASA Astrophysics Data System (ADS)

    Bitar Carter, Renata A.; Martin, Airton A.; Netto, Mario M.; Soares, Fernando A.

    2004-07-01

    Optical spectroscopy has been extensively studied as a potential in vivo diagnostic tool to provide information about the chemical and morphologic structure of tissue. Raman Spectroscpy is an inelastic scattering process that can provide a wealth of spectral features that can be related to the specific molecular structure of the sample. This article reports results of an in vitro study of the FT-Raman human breast tissue spectra. An Nd:YAG laser at 1064nm was used as the excitation source in the FT-Raman Spectrometer. The neoplastic human breast samples, both Fibroadenoma and ICD, were obtained during therapeutical routine medical procedures required by the primary disease, and the non-diseased human tissue was obtained in plastic surgery. No sample preparation was needed for the FT-Raman spectra collection. The FT-Raman spectra were recorded from normal, benign (Fibroadenomas) and malignant (IDC-Intraductal Carcinoma) samples, adding up 51 different areas. The main spectral differences of a typical FT-Raman spectra of a Normal (Non-diseased), Fibroadenoma, and Infiltrating Ductal Carcinoma (IDC) breast tissue at the interval of 600 to 1800cm-1, which may differentiate diagnostically the sample, were found in the bands of 1230 to 1295cm-1, 1440 to 1460 cm-1 and 1650 to 1680 cm-1, assigned to the vibrational bands of the carbohydrate-amide III, proteins and lipids, and carbohydrate-amide I, respectively.

  16. Crystalline Stages Of Rubrene Films Probed By Raman Spectroscopy

    NASA Astrophysics Data System (ADS)

    Paez, B. A.; Abd-Al-Baqi, Sh.; Sosa, G. H.; Andreev, A.; Winder, C.; Padinger, F.; Simbrunner, C.; Sitter, H.

    We report on ex situ Raman characterization of rubrene thin films grown by hotwall epitaxy on cleaved mica substrates. Analysis of the vibrational bands revealed that at earliest growth stages the film is amorphous. In particular, a broad band at 1373 cm-1 proves the amorphous nature of the film. The rubrene molecules in amorphous phase are geometrically distorted, since the appearance of the Raman band at 1606 cm-1 is only infrared active for rubrene molecules with the C2h symmetry group. Further growth leads to seeding of spherulites in the amorphous matrix and further to their coalescence. Raman bands from isolated spherulites embedded in an amorphous matrix and from coalesced spherulites show polarization dependence (depolarization ratio < 0.6), thus demonstrating their crystalline nature. It is also found that the breathing mode (1003 cm-1) represents the rubrene fingerprint feature independent of layer crystallinity.

  17. Infrared polarization spectroscopy of CO 2 at atmospheric pressure

    NASA Astrophysics Data System (ADS)

    Alwahabi, Z. T.; Li, Z. S.; Zetterberg, J.; Aldén, M.

    2004-04-01

    Polarisation spectroscopy (PS) was used to probe CO 2 gas concentration in a CO 2/N 2 binary mixture at atmospheric pressure and ambient temperature. The CO 2 molecules were probed by a direct laser excitation to an overtone and combination vibrational state. The tuneable narrow linewidth infrared laser radiation at 2 μm was obtained by Raman shifting of the output from a single-longitudinal-mode pulsed alexandrite laser-system to the second Stokes component in a H 2 gas cell. Infrared polarisation spectroscopy (IRPS) and time-resolved infrared laser-induced fluorescence (IRLIF) spectra were collected. A linear dependence of the IRPS signal on the CO 2 mole fraction has been found. This indicates that the IRPS signal is only weakly affected by the molecular collisions and that the inter- and intra- molecular energy transfer processes do not strongly influence the molecular alignment at the time scale of the measurements. Thus IRPS holds great potential for quantitative instantaneous gas concentration diagnostics in general. This is especially important for molecules which do not posses an accessible optical transition such as CO, CO 2 and N 2O. In addition, an accurate experimental method to measure the extinction ratio of the IR polarisers employed in this study has been developed and applied. With its obvious merits as simplicity, easy alignment and high accuracy, the method can be generalized to all spectral regions, different polarisers and high extinction ratios.

  18. [Identification of Ginseng and its counterfeit by laser Raman spectroscopy].

    PubMed

    Wan, Qiu-e; Liu, Han-ping; Zhang, He-ming; Liu, Song-hao

    2012-04-01

    The objective of the present study is to identify Ginseng and its false sample: Anthriscus sylvestris, Radix glehniae and balloonflower root by Laser Raman spectroscopy, second derivative Raman spectroscopy. The structural information of the samples indicated that Ginseng and its false samples contains a large amount of carbohydrates, since some characteristic vibration peaks of the carbohydrates, such 1 640, 1 432, 1 130, 1 086, 942, 483 cm(-'1) can be observed. The characteristic vibration peak of Radix glehniae which arouse at 2 206 cm(-1) in the aman spectra, totally different from the other three kinds of traditional Chinese medicines. Anthriscus sylvestris appeare the characteristic vibration peak in 1 050 cm(-1) and the corresponding 1 869 cm(-1) because of the chain ester compounds. The characteristic vibration peak of balloonflower root, such as 1 227, 691, 600 cm(-1) can be observed, significantly different from the other three herbs in the Raman spectra. Further more, the previous identification results can be verified again with second derivative Raman spectroscopy. This identification method is more fast, convenient, and keeping the integrity of the samples than the routine spectroscopic method. PMID:22715769

  19. Quantitative polarized Raman spectroscopy in highly turbid bone tissue

    NASA Astrophysics Data System (ADS)

    Raghavan, Mekhala; Sahar, Nadder D.; Wilson, Robert H.; Mycek, Mary-Ann; Pleshko, Nancy; Kohn, David H.; Morris, Michael D.

    2010-05-01

    Polarized Raman spectroscopy allows measurement of molecular orientation and composition and is widely used in the study of polymer systems. Here, we extend the technique to the extraction of quantitative orientation information from bone tissue, which is optically thick and highly turbid. We discuss multiple scattering effects in tissue and show that repeated measurements using a series of objectives of differing numerical apertures can be employed to assess the contributions of sample turbidity and depth of field on polarized Raman measurements. A high numerical aperture objective minimizes the systematic errors introduced by multiple scattering. We test and validate the use of polarized Raman spectroscopy using wild-type and genetically modified (oim/oim model of osteogenesis imperfecta) murine bones. Mineral orientation distribution functions show that mineral crystallites are not as well aligned (p<0.05) in oim/oim bones (28+/-3 deg) compared to wild-type bones (22+/-3 deg), in agreement with small-angle X-ray scattering results. In wild-type mice, backbone carbonyl orientation is 76+/-2 deg and in oim/oim mice, it is 72+/-4 deg (p>0.05). We provide evidence that simultaneous quantitative measurements of mineral and collagen orientations on intact bone specimens are possible using polarized Raman spectroscopy.

  20. Infrared and Raman spectroscopic characterization of the carbonate bearing silicate mineral aerinite - Implications for the molecular structure

    NASA Astrophysics Data System (ADS)

    Frost, Ray L.; Scholz, Ricardo; López, Andrés

    2015-10-01

    The mineral aerinite is an interesting mineral because it contains both silicate and carbonate units which is unusual. It is also a highly colored mineral being bright blue/purple. We have studied aerinite using a combination of techniques which included scanning electron microscopy, energy dispersive X-ray analysis, Raman and infrared spectroscopy. Raman bands at 1049 and 1072 cm-1 are assigned to the carbonate symmetric stretching mode. This observation supports the concept of the non-equivalence of the carbonate units in the structure of aerinite. Multiple infrared bands at 1354, 1390 and 1450 cm-1 supports this concept. Raman bands at 933 and 974 cm-1 are assigned to silicon-oxygen stretching vibrations. Multiple hydroxyl stretching and bending vibrations show that water is in different molecular environments in the aerinite structure.

  1. Resonant Raman spectroscopy of graphene grown on copper substrates

    NASA Astrophysics Data System (ADS)

    Costa, Sara D.; Righi, Ariete; Fantini, Cristiano; Hao, Yufeng; Magnuson, Carl; Colombo, Luigi; Ruoff, Rodney S.; Pimenta, Marcos A.

    2012-08-01

    A study of resonant Raman spectroscopy of the as-grown graphene on copper foils is presented. Different laser energies have been used to excite the sample, in order to obtain the dependence of the Raman features (intensities, frequencies and line widths) on the laser energy. We show that the normalised spectra acquired using green laser lines are more intense, with a maximum around 2.3 eV. Moreover, the results show a broader 2D (or G') band when a UV laser is used to excite the sample, which is explained by the manifestation of the trigonal warping effect in the dispersion of electrons and phonons around the Dirac point.

  2. Polarized micro-Raman spectroscopy study of pentacene thin films

    NASA Astrophysics Data System (ADS)

    Stenger, Ingrid; Frigout, Alexandre; Tondelier, Denis; Geffroy, Bernard; Ossikovski, Razvigor; Bonnassieux, Yvan

    2009-03-01

    We report on polarized micro-Raman spectroscopy study of two pentacene thin films exhibiting different microstructures: a well-ordered sample and a more disordered one. We have investigated the frequency range of the intramolecular C-H bending modes in the plane of the pentacene molecule and proposed an interpretation of the Raman spectra. The use of symmetry properties of the two intramolecular (uncoupled) modes allowed us to unambiguously identify it among the five main contributions observed in this spectral range. The three other modes were assumed to be resulting from molecular coupling effect owing to their different behavior upon the samples microstructure.

  3. Commercial anesthetic-respiratory gas monitor utilizing Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Gregonis, Donald E.; Van Wagenen, Richard A.; Coleman, D.; Mitchell, John R.

    1990-11-01

    A commercial gas monitor which utilizes Raman Spectroscopy has been developed to monitor anesthetic and respiratory gases in the hospital operating room. The instrument measures all molecular gases administered by the anesthesiologist in real time with fast response of breath waveform. These gases include carbon dioxide, nitrous oxide, oxygen, nitrogen and various volatile halogenated organic anesthetics, e.g. halothane, isoflurane, enflurane, sevoflurane and desflurane. The key feature of this instrument which allows it to produce adequate Raman signals with a low cost argon ion laser is measuring these gases inside the laser resonant cavity.

  4. High-pressure Raman spectroscopy of Re3N crystals

    NASA Astrophysics Data System (ADS)

    Jiang, Xiaodong; Lei, Li; Hu, Qiwei; Feng, Zhe Chuan; He, Duanwei

    2015-01-01

    Well-crystallized plate-like Re3N crystals were synthesized through a high-pressure solid-state metathesis (HPSSM) reaction in large volume press (LVP) at 14 GPa and 1973 K. The vibrational properties of Re3N crystals were studied by high-pressure Raman spectroscopy in diamond anvil cell (DAC) up to 20 GPa. The mode-Grüneisen parameters for Raman modes of Re3N were determined experimentally, which were found substantially being larger than previously calculated values.

  5. Vibrational Linewidths of Adsorbed Molecules by Infrared Emission Spectroscopy

    NASA Astrophysics Data System (ADS)

    Tobin, Roger G.

    Two experiments are described, each of which uses an unusual spectroscopic technique to investigate the vibrational properties of adsorbed molecules on metal surfaces. Infrared emission spectroscopy is the only experimental technique capable of high resolution vibrational studies of adsorbates on well characterized single-crystal metal surfaces in the frequency range below 1000 cm('-1). The present work reports the first measurement of the linewidth of the C-Pt stretching vibration of CO on Pt(111), and the first detailed investigation of any molecule-substrate vibrational mode. The linewidth has been studied at sample temperatures between 275 and 400 K, and the variations are found to be significantly less than predicted by theories of lifetime broadening. Based on this fact, and the observed asymmetry of the line shape, it is concluded that the linewidth is predominantly inhomogeneous. The O-Pt stretching vibration of atomic oxygen on Pt(111) has also been observed. The technique of infrared direct absorption spectroscopy is particularly well suited to observations of adsorbates on thin films at low temperature. It has been used to make an extensive study of the C=O stretching vibration of CO on evaporated Ag, Au, and Cu films at 2 K. The adsorption behavior is found to depend strongly on the deposition temperature of the film. An investigation of the shift of the C=O frequency with CO exposure reveals both chemical and dynamic interactions between the molecules. No evidence is found for an enhancement of the infrared polarizability analogous to the Raman enhancement at 'active sites' proposed in some theories of Surface Enhanced Raman Scattering.

  6. Infrared Absorption Spectroscopy Measurement of SOx using Tunable Infrared Laser

    NASA Astrophysics Data System (ADS)

    Fukuchi, Tetsuo

    The absorption characteristics of sulfur dioxide (SO2) and sulfur trioxide (SO3) in the infrared region were measured using a quantum cascade laser and an absorption cell of length 1 m heated to 150°C. The laser was scanned over the wavelength range 6.9-7.4 μm, which included the absorption bands of SO2 and SO3. Measurement results showed that the absorption bands of SO2 and SO3 partially overlapped, with peaks at 7.28 μm and 7.35 μm for SO2 and 7.14 μm and 7.25 μm for SO3. These results showed the possbility of using infrared laser absorption spectroscopy for measurement of sulfur oxides (SOx) in flue gas. For SO3 measurement, infrared absorption spectroscopy was shown to be more suitable than ultraviolet absorption spectroscopy. The absorption characteristics of open air in the same wavelength region showed that the interference due to water vapor must be efficiently removed to perform SOx measurement in flue gas.

  7. Noninvasive identification of materials inside USP vials with Raman spectroscopy and a Raman spectral library.

    PubMed

    McCreery, R L; Horn, A J; Spencer, J; Jefferson, E

    1998-01-01

    A commercial dispersive Raman spectrometer operating at 785 nm with a CCD detector was used to acquire spectra of USP reference materials inside amber USP vials. The laser and collection beams were directed through the bottom of the vials, resulting in a 60% loss of signal. The Raman shift was calibrated with a 4-acetamidophenol standard, and spectral response was corrected with a luminescent standard. After these corrections, the Raman spectra obtained inside the USP vial and on open powders differed by less than 5%. A spectral library of 309 reference materials was constructed, with spectral acquisition times ranging from 1 to 60 s. Of these, 8% had significant fluorescent background but observable Raman features, while 3% showed only fluorescence. A blind test of 26 unknowns revealed the accuracy of the library search to be 88-96%, depending on search algorithm, and 100% if operator discretion was permitted. The tolerance of the library search to degraded signal-to-noise ratio, resolution, and Raman shift accuracy were tested, and the search was very robust. The results demonstrate that Raman spectroscopy provides a rapid, noninvasive technique for compound identification. PMID:9452960

  8. First Observation Of The Raman Spectrum Of Isolated Single-Wall Carbon Nanotubes By Near-Field Optical Raman Spectroscopy

    NASA Astrophysics Data System (ADS)

    Schreiber, J.; Demoisson, F.; Humbert, B.; Louarn, G.; Chauvet, O.; Lefrant, S.

    2003-10-01

    In this paper, we report the first observation of the Raman spectrum of isolated single-wall carbon nanotubes (SWNTs) by near field optical Raman spectroscopy. Raman spectra have been obtained by using an aperture-based scanning near field optical microscope (SNOM) which is coupled to a T64000 Jobin Yvon spectrometer in collection mode. Surface Enhanced Raman Scattering (SERS) effect is needed in order to amplify the scattered intensity.

  9. Near infrared Raman spectroscopic study of reactive gliosis and the glial scar in injured rat spinal cords

    NASA Astrophysics Data System (ADS)

    Saxena, Tarun; Deng, Bin; Lewis-Clark, Eric; Hoellger, Kyle; Stelzner, Dennis; Hasenwinkel, Julie; Chaiken, Joseph

    2010-02-01

    Comparative Raman spectra of ex vivo, saline-perfused, injured and healthy rat spinal cord as well as experiments using enzymatic digestion suggest that proteoglycan over expression may be observable in injured tissue. Comparison with authentic materials in vitro suggest the occurrence of side reactions between products of cord digestion with chondroitinase (cABC) that produce lactones and similar species with distinct Raman features that are often not overlapped with Raman features from other chemical species. Since the glial scar is thought to be a biochemical and physical barrier to nerve regeneration, this observation suggests the possibility of using near infrared Raman spectroscopy to study disease progression and explore potential treatments ex vivo and if potential treatments can be designed, perhaps to monitor potential remedial treatments within the spinal cord in vivo.

  10. Infrared and Raman studies on polylactide acid and polyethylene glycol-400 blend

    NASA Astrophysics Data System (ADS)

    Yuniarto, Kurniawan; Purwanto, Yohanes Aris; Purwanto, Setyo; Welt, Bruce A.; Purwadaria, Hadi Karia; Sunarti, Titi Candra

    2016-04-01

    As a biodegradableplastic, polylactideacid (PLA) can be blended with polyethylene glycol (PEG) to form a polymer blend because PEG has a good miscibility with PLA. Furthermore, this paper study the functional groups of PLA-PEG400 blend using direct casting to produce matrix film. Fourier Transform Infrared (FTIR) and Raman spectroscopy was used to identify alteration of functional group PLA-PEG400 blend. Absorbance and frequency wavenumber were used to observe any changing among functional group. In general, PLA-PEG blend did not produce a new configuration or chemical properties although some functional groups tended to decrease. PLA-PEG400 film spectra showed a similaritycompared to those of neat PLA because of each pristine polymer. However, FTIR and Raman investigated reducing carbonyl group of PLA with PEG400 addition and followed improving CH-COC bonding. Methyl group represented CH3symmetricchanged both the shift and absorbance.FTIR and Raman spectroscopy observed increasing hydrogen bonding with increasing PEG400 addition where a largest was found at PEG 10% and appeared at frequency range from 3400 cm-1 to 3600 cm-1. According to PEG400 addition, a FTIR measuredenhancing crystalline region.

  11. Infrared microcalorimetric spectroscopy using uncooled thermal detectors

    SciTech Connect

    Datskos, P.G. |; Rajic, S.; Datskou, I.; Egert, C.M.

    1997-10-01

    The authors have investigated a novel infrared microcalorimetric spectroscopy technique that can be used to detect the presence of trace amounts of target molecules. The chemical detection is accomplished by obtaining the infrared photothermal spectra of molecules absorbed on the surface of an uncooled thermal detector. Traditional gravimetric based chemical detectors (surface acoustic waves, quartz crystal microbalances) require highly selective coatings to achieve chemical specificity. In contrast, infrared microcalorimetric based detection requires only moderately specific coatings since the specificity is a consequence of the photothermal spectrum. They have obtained infrared photothermal spectra for trace concentrations of chemical analytes including diisopropyl methylphosphonate (DIMP), 2-mercaptoethanol and trinitrotoluene (TNT) over the wavelength region2.5 to 14.5 {micro}m. They found that in the wavelength region 2.5 to 14.5 {micro}m DIMP exhibits two strong photothermal peaks. The photothermal spectra of 2-mercaptoethanol and TNT exhibit a number of peaks in the wavelength region 2.5 to 14.5 {micro}m and the photothermal peaks for 2-mercaptoethanol are in excellent agreement with infrared absorption peaks present in its IR spectrum. The photothermal response of chemical detectors based on microcalorimetric spectroscopy has been found to vary reproducibly and sensitively as a consequence of adsorption of small number of molecules on a detector surface followed by photon irradiation and can be used for improved chemical characterization.

  12. Infrared Spectroscopy of Blood for Disease Identification

    NASA Astrophysics Data System (ADS)

    Pichardo, J. L.; Huerta-Franco, R.; Álvarez, R. R.; Bernal, J.; Gutiérrez-Juárez, G.; Palomares-Anda, P.

    2003-09-01

    Total reflectance attenuated infrared Fourier transform spectroscopy was used to analyze blood samples. Plasma and red blood cells were separated by centrifugation. The spectra were recorded from 200 to 4000 cm-1 under the same conditions for all samples. Samples of healthy donors were compared with those patients with different diseases (polycythemia and high blood pressure). Patients were under medical control at the time of the study. However, the preliminary results reveal that blood samples from healthy subjects had different infrared spectra compared to the non healthy patients.

  13. Optical Coherence Tomography and Raman Spectroscopy of the retina

    SciTech Connect

    Evans, J W; Zawadzki, R J; Liu, R; Chan, J; Lane, S; Werner, J S

    2009-01-16

    Imaging the structure and correlating it with the biochemical content of the retina holds promise for fundamental research and for clinical applications. Optical coherence tomography (OCT) is commonly used to image the 3D structure of the retina and while the added functionality of biochemical analysis afforded by Raman scattering could provide critical molecular signatures for clinicians and researchers, there are many technical challenges to combining these imaging modalities. We present an ex vivo OCT microscope combined with Raman spectroscopy capable of collecting morphological and molecular information about a sample simultaneously. The combined instrument will be used to investigate remaining technical challenges to combine these imaging modalities, such as the laser power levels needed to achieve a Raman signal above the noise level without damaging the sample.

  14. High-pressure Raman spectroscopy of tris(hydroxymethyl)aminomethane.

    PubMed

    Emmons, Erik D; Fallas, Juan C; Kamisetty, Vamsi K; Chien, Wen-Ming; Covington, Aaron M; Chellappa, Raja S; Gramsch, Stephen A; Hemley, Russell J; Chandra, Dhanesh

    2010-05-01

    High-pressure Raman spectroscopy has been used to study tris(hydroxymethyl)aminomethane (C(CH(2)OH)(3)NH(2), Tris). Molecules with globular shapes such as Tris have been studied thoroughly as a function of temperature and are of fundamental interest because of the presence of thermal transitions from orientational order to disorder. In contrast, relatively little is known about their high-pressure behavior. Diamond anvil cell techniques were used to generate pressures in Tris samples up to approximately 10 GPa. A phase transition was observed at a pressure of approximately 2 GPa that exhibited relatively slow kinetics and considerable hysteresis, indicative of a first-order transition. The Raman spectrum becomes significantly more complex in the high-pressure phase, indicating increased correlation splitting and significant enhancement in the intensity of some weak, low-pressure phase Raman-active modes. PMID:20384383

  15. Influence of Culture Media on Microbial Fingerprints Using Raman Spectroscopy.

    PubMed

    Mlynáriková, Katarína; Samek, Ota; Bernatová, Silvie; Růžička, Filip; Ježek, Jan; Hároniková, Andrea; Šiler, Martin; Zemánek, Pavel; Holá, Veronika

    2015-01-01

    Raman spectroscopy has a broad range of applications across numerous scientific fields, including microbiology. Our work here monitors the influence of culture media on the Raman spectra of clinically important microorganisms (Escherichia coli, Staphylococcus aureus, Staphylococcus epidermidis and Candida albicans). Choosing an adequate medium may enhance the reproducibility of the method as well as simplifying the data processing and the evaluation. We tested four different media per organism depending on the nutritional requirements and clinical usage directly on a Petri dish. Some of the media have a significant influence on the microbial fingerprint (Roosvelt-Park Institute Medium, CHROMagar) and should not be used for the acquisition of Raman spectra. It was found that the most suitable medium for microbiological experiments regarding these organisms was Mueller-Hinton agar. PMID:26610516

  16. Influence of Culture Media on Microbial Fingerprints Using Raman Spectroscopy

    PubMed Central

    Mlynáriková, Katarína; Samek, Ota; Bernatová, Silvie; Růžička, Filip; Ježek, Jan; Hároniková, Andrea; Šiler, Martin; Zemánek, Pavel; Holá, Veronika

    2015-01-01

    Raman spectroscopy has a broad range of applications across numerous scientific fields, including microbiology. Our work here monitors the influence of culture media on the Raman spectra of clinically important microorganisms (Escherichia coli, Staphylococcus aureus, Staphylococcus epidermidis and Candida albicans). Choosing an adequate medium may enhance the reproducibility of the method as well as simplifying the data processing and the evaluation. We tested four different media per organism depending on the nutritional requirements and clinical usage directly on a Petri dish. Some of the media have a significant influence on the microbial fingerprint (Roosvelt-Park Institute Medium, CHROMagar) and should not be used for the acquisition of Raman spectra. It was found that the most suitable medium for microbiological experiments regarding these organisms was Mueller-Hinton agar. PMID:26610516

  17. Optimally shaped narrowband picosecond pulses for femtosecond stimulated Raman spectroscopy.

    PubMed

    Hoffman, David P; Valley, David; Ellis, Scott R; Creelman, Mark; Mathies, Richard A

    2013-09-01

    A comparison between a Fabry-Pérot etalon filter and a conventional grating filter for producing the picosecond (ps) Raman pump pulses for femtosecond stimulated Raman spectroscopy (FSRS) is presented. It is shown that for pulses of equal energy the etalon filter produces Raman signals twice as large as that of the grating filter while suppressing the electronically resonant background signal. The time asymmetric profile of the etalon-generated pulse is shown to be responsible for both of these observations. A theoretical discussion is presented which quantitatively supports this hypothesis. It is concluded that etalons are the ideal method for the generation of narrowband ps pulses for FSRS because of the optical simplicity, efficiency, improved FSRS intensity and reduced backgrounds. PMID:24104042

  18. Carbon: The Material and its Characterization by Raman Spectroscopy

    NASA Astrophysics Data System (ADS)

    Behera, S. N.

    2008-10-01

    A brief review of the different aspects of carbon will be presented to demonstrate how the physics associated with this material is full of surprises even though it is probably one of the oldest materials known to human civilization. An understanding of the properties of different forms of carbon starting from its commonly known forms to some of its well established stable forms, such as graphite and diamond, and to those of more recent origin, namely the Fullerenes, Carbon Nanotubes, and the Graphene has drawn considerable attention of scientists at the present time. Attempts will be made to high light some of these feature. One of the established methods of characterizing any form of carbon is to take recourse to Raman spectroscopy. With a brief and qualitative outline of the principles of Raman scattering, the Raman data on different forms of carbon will be discussed to demonstrate some of the puzzling aspects of the material.

  19. Capability of shifted excitation Raman difference spectroscopy under ambient daylight.

    PubMed

    Maiwald, Martin; Müller, André; Sumpf, Bernd; Erbert, Götz; Tränkle, Günther

    2015-06-10

    We present the capability of shifted excitation Raman difference spectroscopy (SERDS) under ambient daylight. A dual-wavelength diode laser emitting at 785 nm is used as the excitation light source. The monolithic diode laser provides more than 110 mW in cw operation. Both excitation lines show an emission width ≤0.2 cm(-1) and a spectral distance of 10 cm(-1) as targeted for SERDS. Polystyrene (PS) is used as the test sample and ambient daylight to generate real-world background interference. Here, a broadband background signal with narrowband absorption lines from water vapor and Fraunhofer lines from singly ionized calcium (Ca II) obscure the Raman lines of PS. SERDS clearly separates the Raman signals from the background signals with a 13-fold improvement in signal-to-background noise. PMID:26192855

  20. Applications of two-dimensional infrared spectroscopy.

    PubMed

    Le Sueur, Amanda L; Horness, Rachel E; Thielges, Megan C

    2015-07-01

    Two-dimensional infrared (2D IR) spectroscopy has recently emerged as a powerful tool with applications in many areas of scientific research. The inherent high time resolution coupled with bond-specific spatial resolution of IR spectroscopy enable direct characterization of rapidly interconverting species and fast processes, even in complex systems found in chemistry and biology. In this minireview, we briefly outline the fundamental principles and experimental procedures of 2D IR spectroscopy. Using illustrative example studies, we explain the important features of 2D IR spectra and their capability to elucidate molecular structure and dynamics. Primarily, this minireview aims to convey the scope and potential of 2D IR spectroscopy by highlighting select examples of recent applications including the use of innate or introduced vibrational probes for the study of nucleic acids, peptides/proteins, and materials. PMID:26007625

  1. Vascular plaque characterization using intravascular ultrasound elastography and NIR Raman spectroscopy in vitro

    NASA Astrophysics Data System (ADS)

    de Korte, Chris L.; Buschman, Hendrik P. J.; van de Poll, Sweder W. E.; van der Steen, Anton F. W.; Puppels, Gerwin J.; van der Laarse, Arnoud

    2000-04-01

    The composition and morphology of the atherosclerotic lesion are considered to be important determinants of acute coronary ischemic syndromes. We investigated the potentials of a combination of intravascular ultrasound (IVUS) elastography and intravascular Near Infrared Raman (NIR) spectroscopy, to assess the physical and chemical composition of the vessel wall and plaque. Intact human coronary arteries were mounted in an in vitro pressurized perfusion setup and investigated with a 20 MHz VisionsR IVUS catheter. At selected cross- sections, two echo-frames were acquired at intraluminal pressures of 80 and 100 mmHg to strain the tissue in order to obtain elastograms. Next, Raman spectra were obtained during 30 seconds at 4 angles (0, 90, 180 and 270 degrees) using a sideways viewing probe. Spectra were modeled to obtain quantitative chemical information, while leaving the specimens intact. Calcified areas were identifiable on the echograms, elastograms and Raman spectra. A combination of geometric information provided by the echogram, chemical information as obtained with Raman spectroscopy, and high stress regions determined by the elastogram, may prove to be a valuable tool to identify plaque vulnerability.

  2. Development of a biofluid chemical measurement system using liquid core optical fiber Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Qi, Dahu

    Near Infrared (NIR) Raman spectroscopy can provide compositional information about chemicals dissolved in biological fluids. The Raman intensity is proportional to the amount of chemicals. It has been developed for years as a tool to measure biofluid chemical concentrations by illuminating sample and collecting Raman intensity holding the sample in a cuvette geometry. It has been found that the Raman intensity can be enhanced by increasing the excitation and collection sample volume in a liquid core optical fiber (LCOF) geometry. In this thesis, we present a biofluid chemical concentration measurement system using LCOF Raman spectroscopy. A home-built LCOF Raman spectroscopy system designed for this purpose using 830 nm illumination is described in the thesis. The system is switchable between LCOF and traditional cuvette geometry. The system was characterized using aqueous solutions. The Raman intensities of aqueous solutions from the two geometries were compared in both theory and experiment. The results agreed well with each other. As high as 15 fold Raman enhancement was observed. The Raman spectra of biological chemicals in aqueous solution and spiked urine samples were acquired from LCOF and cuvette geometries. The concentrations were predicted using partial least squares (PLS) leave one out cross validation. The results from the two geometries were compared. Concentrations of creatinine were measured in both setups. The LCOF geometry had an advantage at shorter integration times because of Raman enhancement while the cuvette geometry gave better results at longer integration times due to a better system reproducibility. The LCOF Raman intensity varies from sample to sample with sample absorption coefficient as well as the chemical concentration. This effect can add uncertainty to the concentration measurement. Biofluid samples from multiple patients vary a lot in absorption coefficient, which could cause as much as 20% uncertainty in concentration measurement. To remedy this, the sample absorption coefficient was measured at the same time using the LCOF as a sample holder for a single beam spectrophotometer. Raman spectra were normalized using the absorption coefficient information to remove the enhancement variation. The result of 20% ethanol aqueous solutions with different amounts of India ink showed the process can reduce the Raman peak variance from 60% to less than 1%. 13 chemical concentrations were measured in blood serum and urine samples from over 70 patients. The concentration measurement was based on integration time of 1--2.5 min. Compared with reference concentration values, 9 of the 13 chemicals were measured to within the reference error level. Shortening the integration time to less than 20 s did not increase the prediction error significantly (less than twice the reference error level at full integration time). LCOF Raman spectroscopy has the potential to become a feasible tool for reagentless, multi-chemical biofluid chemical concentration measurement.

  3. H2o Quantitative Analysis of Transition Zone Minerals Wadsleyite and Ringwoodite By Raman Spectroscopy

    NASA Astrophysics Data System (ADS)

    Novella, D.; Bolfan-Casanova, N.; Bureau, H.; Raepsaet, C.; Montagnac, G.

    2014-12-01

    Liquid H2O covers approximately 70% of the Earth's surface but it can also be incorporated as OH- groups in nominally anhydrous minerals (NAMs) that constitute the Earth's mantle, as observed in peridotitic xenoliths. The presence of even trace amounts (ppm wt) of hydrogen in mantle minerals strongly affect the physical, chemical and rheological properties of the mantle. The Earth's transition zone (410 to 660 km depth) is particularly important in this regard since it can store large amounts of H2O (wt%) as shown by experiments and recently by a natural sample. Addressing the behavior of H2O at high depths and its potential concentration in mantle NAMs is therefore fundamental to fully comprehend global-scale processes such as plate tectonics and magmatism. We developed an innovative technique to measure the H2O content of main transition zone NAMs wadsleyite and ringwoodite by Raman spectroscopy. This technique allows to use a beam of 1-3 µm size to measure small samples that are typical for high pressure natural and synthetic specimens. High pressure polyphasic samples are indeed very challenging to be measured in terms of H2O content by the routinely used Fourier transform infra-red (FTIR) spectroscopy and ion probe mass spectroscopy analyses, making the Raman approach a valid alternative. High quality crystals of wadsleyite and ringwoodite were synthesized at high pressure and temperature in a multi-anvil press and analyzed by Raman and FTIR spectroscopy as well as elastic recoil detection analyses (ERDA) which is an absolute, standard-free technique. We will present experimental data that allow to apply Raman spectroscopy to the determination of H2O content of the most abundant minerals in the transition zone. The data gathered in this study will also permit to investigate the absorption coefficients of wadsleyite and ringwoodite that are employed in FTIR quantitative analyses.

  4. Advances in Raman spectroscopy for explosive identification in aviation security

    NASA Astrophysics Data System (ADS)

    Santillán, Javier D.; Brown, Christopher D.; Jalenak, Wayne

    2007-04-01

    In the operational airport environment, the rapid identification of potentially hazardous materials such as improvised explosive devices, chemical warfare agents and flammable and explosive liquids is increasingly critical. Peroxide-based explosives pose a particularly insidious threat because they can be made from commonly available and relatively innocuous household chemicals, such as bleach and hydrogen peroxide. Raman spectroscopy has been validated as a valuable tool for rapid identification of chemicals, explosives, and narcotics and their precursors while allowing "line-of-sight" interrogation through bottles or other translucent containers. This enables safe identification of both precursor substances, such as acetone, and end-products, such as TATP, without direct sampling, contamination and exposure by security personnel. To date, Raman systems have been laboratory-based, requiring careful operation and maintenance by technology experts. The capital and ongoing expenses of these systems is also significant. Recent advances in Raman component technologies have dramatically reduced the footprint and cost, while improving the reliability and ease of use of Raman spectroscopy systems. Such technologies are not only bringing the lab to the field, but are also protecting civilians and security personnel in the process.

  5. Breast cancer diagnosis using FT-RAMAN spectroscopy

    NASA Astrophysics Data System (ADS)

    Bitar, Renata A.; Martin, Airton A.; Criollo, Carlos J. T.; Ramalho, Leandra N. Z.

    2005-04-01

    In this study FT-RAMAN spectra of breast tissue from 35 patients were obtained and separated into nine groups for histopathologic analysis, which are as follows: normal breast tissue, fibrocystic condition, in situ ductal carcinoma, in situ ductal carcinoma with necrosis, infiltrate ductal carcinoma, infiltrate inflammatory ductal carcinoma, infiltrate medullar ductal carcinoma, infiltrate colloid ductal carcinoma, and infiltrate lobular carcinoma. Using spectrum averages taken from each group a qualitative analysis was performed to compare these molecular compositions to those known to be present in abnormal concentrations in pathological situations, e.g. the development of desmoplastic lesions with a stroma of dense collagen in tumoral breast tissues which substitute adipose stroma of non-diseased breast tissue. The band identified as amino acids, offered basis for observation in the existence of alterations in the proteins, thus proving Raman Spectroscopic capacity in identification of primary structures of proteins; secondary protein structure was also identified through the peptic links, Amide I and Amide III, which have also been identified by various authors. Alterations were also identified in the peaks and bandwidths of nucleic acids demonstrating the utilization of Raman Spectroscopy in the analysis of the cells nucleus manifestations. All studies involving Raman Spectroscopy and breast cancer have shown excellent result reliability and therefore a basis for the technical theory.

  6. Screening and classification of ordinary chondrites by Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Pittarello, Lidia; Baert, Kitty; Debaille, Vinciane; Claeys, Philippe

    2015-10-01

    Classification of ordinary chondrite meteorites generally implies (1) determining the chemical group by the composition in endmembers of olivine and pyroxene, and (2) identifying the petrologic group by microstructural features. The composition of olivine and pyroxene is commonly obtained by microprobe analyses or oil immersion of mineral separates. We propose Raman spectroscopy as an alternative technique to determine the endmember content of olivine and pyroxene in ordinary chondrites, by using the link between the wavelength shift of selected characteristic peaks in the spectra of olivine and pyroxene and the Mg/Fe ratio in these phases. The existing correlation curve has been recalculated from the Raman spectrum of reference minerals of known composition and further refined for the range of chondritic compositions. Although the technique is not as accurate as the microprobe for determining the composition of olivine and pyroxene, for most of the samples the chemical group can be easily determined by Raman spectroscopy. Blind tests with ordinary chondrites of different provenance, weathering, and shock stages have confirmed the potential of the method. Therefore, we suggest that a preliminary screening and the classification of most of the equilibrated ordinary chondrites can be carried out using an optical microscope equipped with a Raman spectrometer.

  7. Rapid Identification of Biotherapeutics with Label-Free Raman Spectroscopy.

    PubMed

    Paidi, Santosh Kumar; Siddhanta, Soumik; Strouse, Robert; McGivney, James B; Larkin, Christopher; Barman, Ishan

    2016-04-19

    Product identification is a critical and required analysis for biotheraputics. In addition to regulatory requirements for identity testing on final drug products, in-process identity testing is implemented to reduce business risks associated with fill operations and can also be used as a tool against counterfeiting. Biotherapeutics, in particular monoclonal antibodies, represent a challenging cohort for identity determination because of their similarity in chemical structure. Traditional methods used for product identification can be time and labor intensive, creating a need for quick, inexpensive and reliable methods of drug identification. Here, driven by its molecular-specific and nonperturbative nature, we present Raman spectroscopy as an alternate analytical tool for identity testing. By exploiting subtle differences in vibrational modes of the biologics, we have developed partial least-squares-discriminant analysis derived decision algorithms that offer excellent differentiation capability using spontaneous Raman spectra as well as label-free plasmon-enhanced Raman spectra. Coupled with the robustness to spurious correlations due to its high information content, our results highlight the potential of Raman spectroscopy as a powerful method for rapid, on-site biotherapeutic product identification. PMID:27018817

  8. Raman spectroscopy: troubleshooting in the manufacture of Nadolol

    NASA Astrophysics Data System (ADS)

    Melton, Jack; Collazo, Luis; Rodriguez, Christiane; Findlay, Paul

    1999-04-01

    The manufacture of Nadalol at our facilities in Humacao, Puerto Rico, poses a difficult challenge for process analysis because the highly toxic epichlorohydrin makes routine analysis of the chemistry very hazardous. Raman spectroscopy enables us to gather potentially quantifiable and irrefutable data from samples without exposing manufacturing personnel to any hazard. The reaction of epichlorohydrin and sodium (CTA) phenolate monitored by Raman spectroscopy measures both the presence of CTA, epichlorohydrin and tert-butylamine. The Raman shifts of epichlorohydrin at 400-350 cm-1 and sodium at 1630- 1560 cm-1 were easily discernible and useful. On one occasion, the increase of moisture in this mixture alerted plant operators to verify the extent of this unexpected contamination. In a short time, optimization of these three aspects with one technique resulted in reliable performance for this stage of the process. The final stage of the process is isolation of the drug substance by crystallization and we learned that this step is strongly influenced by residual tert-butylamine. Using the Raman technique, the presence of this amine is easily detected and accommodated in real time prior to crystallization.

  9. Raman spectroscopy and imaging of whole functional cells

    NASA Astrophysics Data System (ADS)

    McNaughton, Don; Lim, Janelle; Hammer, Larissa; Langford, Steven J.; Collie, Jocelyn; Wood, Bayden R.

    2005-02-01

    With the advent of Raman spectrometers based on CCD array detectors, instruments have been coupled to optical microscopes leading to all the advantages of bright field microscopy with the added advantage of a direct chemical probe. The primary biological solvent, water, is a weak Raman scatterer and so these instruments can now be used to investigate the chemistry of living systems at spatial resolutions of 1 ?m and below. We have developed techniques that allow us to study functional red blood cells and monitor the exchange of ligands and the development and chemistry of disease processes. These techniques take advantage of Aggregated Enhanced Raman Spectroscopy, which enables us to use the haem group of the haemoglobins and related haem pigments, such as the malarial pigment haemozoin, as a sensitive probe for changes in oxidation state, spin state and electronic structure. We have used the Raman microprobe to investigate the effect of drugs such as quinoline on the food vacuole of the malarial parasite in vivo. Sickle cell disease affects 1 out of 600 African American births and is caused by a mutant form (?6 glu-->val) of haemoglobin (HbS). HbS polymerizes and forms higher order aggregates under hypoxic conditions, leading to distortion and rigidity of the erythrocyte. These rigid cells can block the microvasculature resulting in tissue ischaemia, organ damage, and ultimately death. The sensitivity of the Raman technique to haem aggregation provides a tool with which we can analyse the changes that occur between normal and sickle cells.

  10. NIR Raman spectroscopy in medicine and biology: results and aspects

    NASA Astrophysics Data System (ADS)

    Schrader, B.; Dippel, B.; Erb, I.; Keller, S.; Löchte, T.; Schulz, H.; Tatsch, E.; Wessel, S.

    1999-05-01

    Analyses of biomaterial by 'classical' Raman spectroscopy with excitation in the visible range has not been possible since the fluorescence of many essential constituents of all animal and plant cells and tissues overlays the Raman spectra completely. Fluorescence, however, is virtually avoided, when Raman spectra are excited with the Nd : YAG laser line at 1064 nm. Within seven dissertations we explored different fields of potential applications to medical diagnostics. Identification and qualification of tissues and cells is possible. Tumors show small but significant differences to normal tissues; in order to develop a reliable tool for tumor diagnostics more research is necessary, especially a collection of reference spectra in a data bank is needed. Raman spectra of biomineralization structures in teeth and bones show pathological tissues as well as the development of new mineralized structures. NIR Raman spectra of flowers, leaves, and fruit show, without special preparation, their constituents: alkaloids, the essential oils, natural dyes, flavors, spices and drugs. They allow application to taxonomy, optimizing plant breeding and control of food.

  11. Optimizing the laser-pulse configuration for coherent Raman spectroscopy.

    PubMed

    Pestov, Dmitry; Murawski, Robert K; Ariunbold, Gombojav O; Wang, Xi; Zhi, Miaochan; Sokolov, Alexei V; Sautenkov, Vladimir A; Rostovtsev, Yuri V; Dogariu, Arthur; Huang, Yu; Scully, Marlan O

    2007-04-13

    We introduce a hybrid technique that combines the robustness of frequency-resolved coherent anti-Stokes Raman scattering (CARS) with the advantages of time-resolved CARS spectroscopy. Instantaneous coherent broadband excitation of several characteristic molecular vibrations and the subsequent probing of these vibrations by an optimally shaped time-delayed narrowband laser pulse help to suppress the nonresonant background and to retrieve the species-specific signal. We used this technique for coherent Raman spectroscopy of sodium dipicolinate powder, which is similar to calcium dipicolinate (a marker molecule for bacterial endospores, such as Bacillus subtilis and Bacillus anthracis), and we demonstrated a rapid and highly specific detection scheme that works even in the presence of multiple scattering. PMID:17431177

  12. Optimizing the Laser-Pulse Configuration for Coherent Raman Spectroscopy

    NASA Astrophysics Data System (ADS)

    Pestov, Dmitry; Murawski, Robert K.; Ariunbold, Gombojav O.; Wang, Xi; Zhi, Miaochan; Sokolov, Alexei V.; Sautenkov, Vladimir A.; Rostovtsev, Yuri V.; Dogariu, Arthur; Huang, Yu; Scully, Marlan O.

    2007-04-01

    We introduce a hybrid technique that combines the robustness of frequency-resolved coherent anti-Stokes Raman scattering (CARS) with the advantages of time-resolved CARS spectroscopy. Instantaneous coherent broadband excitation of several characteristic molecular vibrations and the subsequent probing of these vibrations by an optimally shaped time-delayed narrowband laser pulse help to suppress the nonresonant background and to retrieve the species-specific signal. We used this technique for coherent Raman spectroscopy of sodium dipicolinate powder, which is similar to calcium dipicolinate (a marker molecule for bacterial endospores, such as Bacillus subtilis and Bacillus anthracis), and we demonstrated a rapid and highly specific detection scheme that works even in the presence of multiple scattering.

  13. Detection of liquid hazardous molecules using linearly focused Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Cho, Soo Gyeong; Chung, Jin Hyuk

    2013-05-01

    In security, it is an important issue to analyze hazardous materials in sealed bottles. Particularly, prompt nondestructive checking of sealed liquid bottles in a very short time at the checkpoints of crowded malls, stadiums, or airports is of particular importance to prevent probable terrorist attack using liquid explosives. Aiming to design and fabricate a detector for liquid explosives, we have used linearly focused Raman spectroscopy to analyze liquid materials in transparent or semi-transparent bottles without opening their caps. Continuous lasers with 532 nm wavelength and 58 mW/130 mW beam energy have been used for the Raman spectroscopy. Various hazardous materials including flammable liquids and explosive materials have successfully been distinguished and identified within a couple of seconds. We believe that our technique will be one of suitable methods for fast screening of liquid materials in sealed bottles.

  14. Carbon Raman Spectroscopy of 36 Inter-Planetary Dust Particles

    NASA Technical Reports Server (NTRS)

    Busemann, H.; Nittler, L. R.; Davidson, J.; Franchi, I. A.; Messenger, S.; Nakamura-Messenger, K.; Palma, R. L.; Pepin, R. O.

    2009-01-01

    Carbon Raman spectroscopy is a useful tool to determine the degree of order of organic material (OM) in extra-terrestrial matter. As shown for meteoritic OM [e.g., 2], peak parameters of D and G bands are a measure of thermal alteration, causing graphitization (order), and amorphization, e.g. during protoplanetary irradiation, causing disorder. Th e most pristine interplanetary dust particles (IDPs) may come from comets. However, their exact provenance is unknown. IDP collection during Earth?s passage through comet Grigg-Skjellerup?s dust stream ("GSC" collectors) may increase the probability of collecting fresh IDPs from a known, cometary source. We used Raman spectroscopy to compare 21 GSC-IDPs with 15 IDPs collected at different periods, and found that the variation among GSC-IDPs is larger than among non-GSC IDPs, with the most primitive IDPs being mostly GSC-IDPs.

  15. Raman/FTIR spectroscopy of oil shale retort gases

    SciTech Connect

    Richardson, J H; Monaco, S B; Sanborn, R H; Hirschfeld, T B; Taylor, J R

    1982-08-01

    A Raman facility was assembled in order to aid in the evaluation of the feasibility of using Raman or FTIR spectroscopy for analyzing gas mixtures of interest in oil shale. Applications considered in oil shale research included both retort monitoring and laboratory kinetic studies. Both techniques gave limits of detection between 10 and 1000 ppM for ten representative pertinent gases. Both techniques are inferior as a general analytical technique for oil shale gas analysis in comparison with mass spectroscopy, which had detection limits between 1 and 50 ppM for the same gases. The conclusion of the feasibility study was to recommend that mass spectroscopic techniques be used for analyzing gases of interest to oil shale.

  16. Surface-enhanced Raman spectroscopy applied to food safety.

    PubMed

    Craig, Ana Paula; Franca, Adriana S; Irudayaraj, Joseph

    2013-01-01

    Surface-enhanced Raman spectroscopy (SERS) is an advanced Raman technique that enhances the vibrational spectrum of molecules adsorbed on or in the vicinity of metal particles and/or surfaces. Because of its readiness, sensitivity, and minimum sample preparation requirements, SERS is being considered as a powerful technique for food inspection. Key aspects of food-safety assurance, spectroscopy methods, and SERS are briefly discussed in an extended introduction of this review. The recent and potential advances in SERS are highlighted in sections that deal with the (a) detection of food-borne pathogenic microorganisms and (b) the detection of food contaminants and adulteration, concentrated specifically on antibiotics, drugs, hormones, melamine, and pesticides. This review provides an outlook of the work done and a perspective on the future directions of SERS as a reliable tool for food-safety assessment. PMID:23297774

  17. Surface- and Tip-Enhanced Raman Spectroscopy in Catalysis.

    PubMed

    Hartman, Thomas; Wondergem, Caterina S; Kumar, Naresh; van den Berg, Albert; Weckhuysen, Bert M

    2016-04-21

    Surface- and tip-enhanced Raman spectroscopy (SERS and TERS) techniques exhibit highly localized chemical sensitivity, making them ideal for studying chemical reactions, including processes at catalytic surfaces. Catalyst structures, adsorbates, and reaction intermediates can be observed in low quantities at hot spots where electromagnetic fields are the strongest, providing ample opportunities to elucidate reaction mechanisms. Moreover, under ideal measurement conditions, it can even be used to trigger chemical reactions. However, factors such as substrate instability and insufficient signal enhancement still limit the applicability of SERS and TERS in the field of catalysis. By the use of sophisticated colloidal synthesis methods and advanced techniques, such as shell-isolated nanoparticle-enhanced Raman spectroscopy, these challenges could be overcome. PMID:27075515

  18. Identification of active fluorescence stained bacteria by Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Krause, Mario; Beyer, Beatrice; Pietsch, Christian; Radt, Benno; Harz, Michaela; Rösch, Petra; Popp, Jürgen

    2008-04-01

    Microorganisms can be found everywhere e.g. in food both as useful ingredients or harmful contaminations causing food spoilage. Therefore, a fast and easy to handle analysis method is needed to detect bacteria in different kinds of samples like meat, juice or air to decide if the sample is contaminated by harmful microorganisms. Conventional identification methods in microbiology require always cultivation and therefore are time consuming. In this contribution we present an analysis approach to identify fluorescence stained bacteria on strain level by means of Raman spectroscopy. The stained bacteria are highlighted and can be localized easier against a complex sample environment e.g. in food. The use of Raman spectroscopy in combination with chemometrical methods allows the identification of single bacteria within minutes.

  19. Modulated Raman Spectroscopy for Enhanced Cancer Diagnosis at the Cellular Level.

    PubMed

    De Luca, Anna Chiara; Dholakia, Kishan; Mazilu, Michael

    2015-01-01

    Raman spectroscopy is emerging as a promising and novel biophotonics tool for non-invasive, real-time diagnosis of tissue and cell abnormalities. However, the presence of a strong fluorescence background is a key issue that can detract from the use of Raman spectroscopy in routine clinical care. The review summarizes the state-of-the-art methods to remove the fluorescence background and explores recent achievements to address this issue obtained with modulated Raman spectroscopy. This innovative approach can be used to extract the Raman spectral component from the fluorescence background and improve the quality of the Raman signal. We describe the potential of modulated Raman spectroscopy as a rapid, inexpensive and accurate clinical tool to detect the presence of bladder cancer cells. Finally, in a broader context, we show how this approach can greatly enhance the sensitivity of integrated Raman spectroscopy and microfluidic systems, opening new prospects for portable higher throughput Raman cell sorting. PMID:26110401

  20. Modulated Raman Spectroscopy for Enhanced Cancer Diagnosis at the Cellular Level

    PubMed Central

    De Luca, Anna Chiara; Dholakia, Kishan; Mazilu, Michael

    2015-01-01

    Raman spectroscopy is emerging as a promising and novel biophotonics tool for non-invasive, real-time diagnosis of tissue and cell abnormalities. However, the presence of a strong fluorescence background is a key issue that can detract from the use of Raman spectroscopy in routine clinical care. The review summarizes the state-of-the-art methods to remove the fluorescence background and explores recent achievements to address this issue obtained with modulated Raman spectroscopy. This innovative approach can be used to extract the Raman spectral component from the fluorescence background and improve the quality of the Raman signal. We describe the potential of modulated Raman spectroscopy as a rapid, inexpensive and accurate clinical tool to detect the presence of bladder cancer cells. Finally, in a broader context, we show how this approach can greatly enhance the sensitivity of integrated Raman spectroscopy and microfluidic systems, opening new prospects for portable higher throughput Raman cell sorting. PMID:26110401

  1. Surface-enhanced Raman spectroscopy of surfactants on silver electrodes

    SciTech Connect

    Sun, Soncheng; Birke, R.L.; Lombardi, J.R. )

    1990-03-08

    Surface-enhanced Raman spectroscopy (SERS) has been used to study different kinds of surfactants (cationic, anionic, and nonionic surfactants) adsorbed on a roughened Ag electrode. Spectral assignments are made for the SERS spectrum of cetylpyridinium chloride (CPC), and it is shown that the molecule is oriented with its pyridinium ring end-on at the electrode surface at potentials positive to the point of zero charge (pzc) on Ag.

  2. Assessment of Raman Spectroscopy as a Silicone Pad Production Diagnostic

    SciTech Connect

    Saab, A P; Balazs, G B; Maxwell, R S

    2005-05-05

    Silicone pressure pads are currently deployed in the W80. The mechanical properties of these pads are largely based on the degree of crosslinking between the polymer components that comprise the raw gumstock from which they are formed. Therefore, it is desirable for purposes of both production and systematic study of these materials to have a rapid, reliable means of assaying the extent of crosslinking. The present report describes the evaluation of Raman spectroscopy in this capacity.

  3. Detection of drugs of abuse by Raman spectroscopy.

    PubMed

    West, Matthew J; Went, Michael J

    2011-09-01

    Raman spectroscopy can provide rapid, sensitive, non-destructive analysis of a variety of drug types (e.g. amphetamines, alkaloids, designer drugs, and date rape drugs). This review concentrates on developments in the past 15 years. It considers identification and quantification of drugs of abuse in different types of forensic evidence, including bulk street drugs as well as traces found in drinks, on fibres/clothing, in fingerprints, on fingernails, on bank notes, and in body fluids. PMID:21960539

  4. Detection of propofol concentrations in blood by Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Wróbel, M. S.; Gnyba, M.; UrniaŻ, R.; Myllylä, T. S.; Jedrzejewska-Szczerska, M.

    2015-07-01

    In this paper we present a proof-of-concept of a Raman spectroscopy-based approach for measuring the content of propofol, a common anesthesia drug, in whole human blood, and plasma, which is intended for use during clinical procedures. This method utilizes the Raman spectroscopy as a chemically-sensitive method for qualitative detection of the presence of a drug and a quantitative determination of its concentration. A number of samples from different patients with added various concentrations of propofol IV solution were measured. This is most equivalent to a real in-vivo situation. Subsequent analysis of a set of spectra was carried out to extract qualitative and quantitative information. We conclude, that the changes in the spectra of blood with propofol, overlap with the most prominent lines of the propofol solution, especially at spectral regions: 1450 cm-1, 1250- 1260 cm-1, 1050 cm-1, 875-910 cm-1, 640 cm-1. Later, we have introduced a quantitative analysis program based on correlation matrix closest fit, and a LOO cross-validation. We have achieved 36.67% and 60% model precision when considering full spectra, or specified bands, respectively. These results prove the possibility of using Raman spectroscopy for quantitative detection of propofol concentrations in whole human blood.

  5. [Raman spectroscopy in microbiological diagnostics: achievements, advantages, perspectives].

    PubMed

    Naumik, A V

    2013-01-01

    Despite all the diversity of existing methods of detection of microorganisms the question of accelerated diagnostics of causative agents of severe diseases, nosocomial infections and other microbial agents that have epidemiologic significance remains unsolved. In the cases when the result of the study must be available as soon as possible, methods that do not require special prolonged preparation of the studied material and isolation of pure culture of microorganisms are necessary. These include optical-spectral methods, among those combinative light scattering spectroscopy or Raman spectroscopy deserves the most attention, the review being dedicated to its application. The ability to obtain information on components comprising the studied sample within several minute allows to use Raman spectroscopy in many fields of biology and medicine. High specificity of the method is based on absolute uniqueness of specters of various substances and in practice is 96 - 97%, sensitivity - 95%. Full automation of the process, use of the newest mathematical apparatus for readout and provision of the results of the study allow to avoid the effect of human factor and increase the objectivity of the data obtained. Analytical reliability, timely reception of the result and economical effectiveness entitle to consider Raman spectrometry as a perspective universal express method in microbiological diagnostics. PMID:24341224

  6. Raman spectroscopy for screening and diagnosis of cervical cancer.

    PubMed

    Lyng, Fiona M; Traynor, Damien; Ramos, Inês R M; Bonnier, Franck; Byrne, Hugh J

    2015-11-01

    Cervical cancer is the fourth most common cancer in women worldwide and mainly affects younger women. The mortality associated with cervical cancer can be reduced if the disease is detected at the pre-cancer stage. Current best-practice methods include cytopathology, HPV testing, and histopathology, but these methods are limited in terms of subjectivity, cost, and time. There is an unmet clinical need for new methods to aid clinicians in the early detection of cervical pre-cancer. These methods should be objective and rapid and require minimal sample preparation. Raman spectroscopy is a vibrational spectroscopic technique by which incident radiation is used to induce vibrations in the molecules of a sample and the scattered radiation may be used to characterise the sample in a rapid and non-destructive manner. Raman spectroscopy is sensitive to subtle biochemical changes occurring at the molecular level, enabling spectral variations corresponding to disease onset to be detected. Over the past 15 years, there have been numerous reports revealing the potential of Raman spectroscopy together with multivariate statistical analysis for the detection of a variety of cancers. This paper discusses the recent advances and challenges for cervical-cancer screening and diagnosis and offers some perspectives for the future. PMID:26277185

  7. Cervical cancer detection based on serum sample Raman spectroscopy.

    PubMed

    González-Solís, José Luis; Martínez-Espinosa, Juan Carlos; Torres-González, Luis Adolfo; Aguilar-Lemarroy, Adriana; Jave-Suárez, Luis Felipe; Palomares-Anda, Pascual

    2014-05-01

    The use of Raman spectroscopy to analyze the biochemical composition of serum samples and hence distinguish between normal and cervical cancer serum samples was investigated. The serum samples were obtained from 19 patients who were clinically diagnosed with cervical cancer, 3 precancer, and 20 healthy volunteer controls. The imprint was put under an Olympus microscope, and around points were chosen for Raman measurement.All spectra were collected at a Horiba Jobin-Yvon LabRAM HR800 Raman Spectrometer with a laser of 830-nm wavelength and 17-mW power irradiation. Raw spectra were processed by carrying out baseline correction, smoothing, and normalization to remove noise, florescence, and shot noise and then analyzed using principal component analysis (PCA). The control serum spectrum showed the presence of higher amounts of carotenoids indicated by peaks at 1,002, 1,160, and 1,523 cm(-1)and intense peaks associated with protein components at 754, 853, 938, 1,002, 1,300-1,345, 1,447, 1,523, 1,550, 1,620, and 1,654 cm(-1). The Raman bands assigned to glutathione (446, 828, and 1,404 cm(-1)) and tryptophan (509, 1,208, 1,556, 1,603, and 1,620 cm(-1)) in cervical cancer were higher than those of control samples, suggesting that their presence may also play a role in cervical cancer. Furthermore, weak bands in the control samples attributed to tryptophan (545, 760, and 1,174 cm(-1)) and amide III (1,234-1,290 cm(-1)) seem to disappear and decrease in the cervical cancer samples, respectively. It is shown that the serum samples from patients with cervical cancer and from the control group can be discriminated with high sensitivity and specificity when the multivariate statistical methods of PCA is applied to Raman spectra. PCA allowed us to define the wavelength differences between the spectral bands of the control and cervical cancer groups by confirming that the main molecular differences among the control and cervical cancer samples were glutathione, tryptophan, β carotene, and amide III. The preliminary results suggest that Raman spectroscopy could be a highly effective technique with a strong potential of support for current techniques as Papanicolaou smear by reducing the number of these tests; nevertheless, with the construction of a data library integrated with a large number of cervical cancer and control Raman spectra obtained from a wide range of healthy and cervical cancer population, Raman-PCA technique could be converted into a new technique for noninvasive real-time diagnosis of cervical cancer from serum samples. PMID:24197519

  8. Summary report of FY 1995 Raman spectroscopy technology development

    SciTech Connect

    Douglas, J.G.

    1995-11-01

    US DOE is sponsoring development of remote, fiber-optic Raman spectroscopy for rapid chemical characterization of Hanford high-level radioactive tank waste. Deployment targets for this technology are analytical hot cells and, via the Light-Duty Utility Arm and cone penetrometer, the waste tanks themselves. Perceived benefits of fiber-optic Raman spectroscopy are (1) rapid generation of tank-waste safety-related data, (2) reduced personnel exposure to highly radioactive waste, (3) reduced tank-waste sampling and analysis costs, and (4) reduced radioactive analytical waste. This document presents the results from the investigation of two dispersive, transmission-grating Raman systems and four fiber-optic Raman probe designs with non-radioactive tank waste simulants. One Raman system used a 532-nm, 400 mW, solid-state laser; the other used a 785-nm, 500 mW, solid-state diode laser. We found (1) the transmission-grating systems had better wavelength stability than previously tried Czerny-Turner-Based systems and (2) the 785-nm system`s specie detection limits in the spectral fingerprint regiion were at least as good as those for the 532-nm system. Based on these results, and the fact that some tank wastes luminesce with 514.5nm excitation, we selected the 785-nm system for hot-cell use. Of the four probes tested, three had a ``six-around-on`` fiber probe design; the fourth probe was a one-fiber-in-one-fiber-out, diffuse-relectance design. Comparison of the four probes` signal-to-noise rations, rations, transmission/collection efficiencies, and probe-silica Raman backgrounds showed that the best probe for use with Hanford-Site tank waste should (1) be filtered as close to the probe tip as possible to reduce the probe-silica Raman background and (2) have multiple collection fibers. The responses of all the probes tested showed a strong dependence on probe-sample distance, and the presence of a probe window appeared to increase the probe`s silica Raman background.

  9. Analysis of drugs-of-abuse and explosives using terahertz time-domain and Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Burnett, Andrew; Fan, Wenhui; Upadhya, Prashanth; Cunningham, John; Linfield, Edmund; Davies, Giles; Edwards, Howell; Munshi, Tasnim; O'Neil, Andrew

    2006-02-01

    We demonstrate that, through coherent measurement of the transmitted terahertz electric fields, broadband (0.3-8THz) time-domain spectroscopy can be used to measure far-infrared vibrational modes of a range of illegal drugs and high explosives that are of interest to the forensic and security services. Our results show that these absorption features are highly sensitive to the structural and spatial arrangement of the molecules. Terahertz frequency spectra are also compared with high-resolution low-frequency Raman spectra to assist in understanding the low frequency inter- and intra-molecular vibrational modes of the molecules.

  10. Quantitative Raman spectroscopy for the analysis of carrot bioactives.

    PubMed

    Killeen, Daniel P; Sansom, Catherine E; Lill, Ross E; Eason, Jocelyn R; Gordon, Keith C; Perry, Nigel B

    2013-03-20

    Rapid quantitative near-infrared Fourier transform Raman analyses of the key phytonutrients in carrots, polyacetylenes and carotenoids, are reported here for the first time. Solvent extracts of 31 carrot lines were analyzed for these phytonutrients by conventional methods, polyacetylenes by GC-FID and carotenoids by visible spectrophotometry. Carotenoid concentrations were 0-5586 μg g(-1) dry weight (DW). Polyacetylene concentrations were 74-4846 μg g(-1) DW, highest in wild carrots. The polyacetylenes were falcarinol, 6-1237 μg g(-1) DW; falcarindiol, 42-3475 μg g(-1) DW; and falcarindiol 3-acetate, 27-649 μg g(-1) DW. Strong Raman bands for carotenoids gave good correlation to results by visible spectrophotometry. A chemometric model capable of quantitating carotenoids from Raman data was developed. A classification model for rapidly distinguishing carrots with high and low polyacetylene (limit of detection = 1400 μg g(-1)) concentrations based on Raman spectral intensity in the region of 2250 cm(-1) was produced. PMID:23441972

  11. Raman Spectroscopy and instrumentation for monitoring soil carbon systems.

    SciTech Connect

    Stokes, D.L.

    2003-12-08

    This work describes developments in the application of Raman scattering and surface-enhanced Raman scattering (SERS) towards the assessment/characterization of carbon in soil. In the past, the nonspecific total carbon mass content of soil samples has generally been determined through mass loss techniques and elemental analysis. However, because of the concern over CO{sub 2} buildup in the atmosphere and its possible role in the ''Greenhouse Effect,'' there is a need for better-defined models of global cycling of carbon. As a means towards this end, there is a need to know more about the structure and functionality of organic materials in soil. Raman spectroscopy may therefore prove to be an exceptional tool in soil carbon analysis. Based on vibrational transitions of irradiated molecules, it provides structural information that is often suitable for sample identification. Furthermore, Raman scattering yields very fine spectral features which offer the potential for multicomponent sample analysis with minimal or no sample pretreatment. Although the intensity of Raman scattering is generally extremely low, the surface-enhanced Raman scattering (SERS) effect can greatly enhance Raman signals (10{sup 6}-10{sup 8} range) through the adsorption of compounds on specially roughened metal surfaces. In our laboratory, we have investigated copper, gold and silver as possible substrate metals in the fabrication of SERS substrates. These substrates have included metal-coated microparticles, metal island films, and redox-roughened metal foils. We have evaluated several laser excitation sources spanning the 515-785 nm range for both Raman and SERS analysis. For this particular study, we have selected fulvic and humic acids as models for establishing the feasibility of using Raman and SERS in soil carbon analysis. Our studies thus far have demonstrated that copper substrates perform best in the SERS detection of humic and fulvic acids, particularly when coupled to electrochemical processes that enhance adsorption of specific compounds. This effect not only yields a stronger signal, but can also impart selectivity in the analysis of complex samples such as soil.

  12. Raman spectroscopy - in situ characterization of growth and surface processes

    NASA Astrophysics Data System (ADS)

    Perkins, James Robert

    The goal of this thesis is to expand on the usefulness of Raman spectroscopy as an in situ probe to aid in the growth and implementation of electronic, optical, and biodetection materials. We accomplish this goal by developing two diverse optical characterization projects. In the first project, an autoclave similar to those used in solvothermal growth which has been outfitted with an optical window is used to collect vibrational spectra of solvents and mineralizers commonly used in the ammonothermal growth of gallium nitride. Secondly, novel silver nanowires created by ferroelectric lithography are evaluated by surface enhanced micro-Raman spectroscopy for use as surface enhanced substrates for low detection limit or single molecule bio-detectors. Raman spectroscopy is already a widely accepted method to characterize and identify a wide variety of materials. Vibrational spectra can yield much information on the presence of chemical species as well as information regarding the phase and interactive properties. Because Raman spectroscopy is a generally non-intrusive technique it is ideal for analysis of hazardous or far-from-ambient liquids, gases, or solids. This technique is used in situ to characterize crystal growth and surface enhanced photochemistry. The phenomenon of Surface Enhanced Raman Spectroscopy (SERS) has been observed in many systems but some fundamental understanding is still lacking and the technique has been slow to transition from the laboratory to the industry. Aggregated colloids and lithographically created islands have shown the best success as reproducible substrates for SERS detection. These techniques, however, lack control over shape, size, and position of the metal nanoparticles which leave them reliant on hotspots. Because of the potential for control of the position of aggregates, ferroelectric lithographically created silver nanowires are evaluated as a potential SERS substrate using pyridine, benzoic acid, and Rhodamine 6g. Surface enhancement from these samples varies periodically as excitation light is scanned perpendicular to the wires. The periodicity, however, has the frequency of the positive domains where carbon laser damage is preferentially created. There is a current need for homoepitaxial substrates for gallium nitride devices including light emitting diodes, transistors, and laser diodes. Ammonothermal growth is a promising technique for creating bulk single crystalline GaN, but questions remain concerning the intermediates of reactions in supercritical Ammonia. Neat ammonia and water are monitored by Raman spectroscopy from room temperature to 500°C and 20 kpsi with both UV and visible excitation. In both systems, the amount of hydrogen bonding, which can be determined by O-H and N-H stretch frequency shifts, decreases with increasing temperature. In supercritical ammonia, the degree of Fermi resonance between the nu1 and 2nu4 modes decreases linearly with temperature while a minimum in pyramidal height of the NH3 molecule is reached at moderate pressures. Binary solutions of sodium azide and ammonia are investigated to temperatures which allow observation of the breakdown of the azides. The pressure and N2 Raman signal increase as the azide decomposes to sodium amide and N2 and H2 process gasses. The rate of decrease of the Raman signal of the azide increases as the reaction proceeds suggesting that the reaction rate is proportional to the pressure. The Fermi resonance, hydrogen bonding, and pyramidal height parameters were not affected by the presence of the azide.

  13. Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity.

    PubMed

    Bloino, Julien; Biczysko, Malgorzata; Barone, Vincenzo

    2015-12-10

    The aim of this paper is 2-fold. First, we want to report the extension of our virtual multifrequency spectrometer (VMS) to anharmonic intensities for Raman optical activity (ROA) with the full inclusion of first- and second-order resonances for both frequencies and intensities in the framework of the generalized second-order vibrational perturbation theory (GVPT2) for all kinds of vibrational spectroscopies. Then, from a more general point of view, we want to present and validate the performance of VMS for the parallel analysis of different vibrational spectra for medium-sized molecules (IR, Raman, VCD, ROA) including both mechanical and electric/magnetic anharmonicity. For the well-known methyloxirane benchmark, careful selection of density functional, basis set, and resonance thresholds permitted us to reach qualitative and quantitative agreement between experimental and computed band positions and shapes. Next, the whole series of halogenated azetidinones is analyzed, showing that it is now possible to interpret different spectra in terms of mass, electronegativity, polarizability, and hindrance variation between closely related substituents, chiral spectroscopies being particular effective in this connection. PMID:26580121

  14. Structural investigation of Bi doped InSe chalcogenide thin films using Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Sharma, Shaveta; Sharma, Rita; Kumar, Praveen; Chander, Ravi; Thangaraj, R.; Mian, M.

    2015-05-01

    The infrared transparency of the chalcogenide glasses have been investigated presently for the CO/CO2 laser power in various medical diagnostic applications. The addition of Bi improves the chemical durability and broadens the IR transparency region of various chalcogenide glassy systems. In the present work, we have studied the effect of Bi addition on the structural properties of In-Se thin films by using the RAMAN spectroscopy. The melt quenched bulk ingot of BixIn25-xSe75 (1≤ x≤ 7) alloys were used for the vacuum thermal evaporation of films in a vacuum better than 10-5 mbar. RAMAN bands at 1575, 1354 and 525 cm-1 has been observed, while with the increase in the Bi concentration vibrational band disappear at 525 cm-1 in sample x=7.

  15. Infrared spectroscopy of solvated extended charge distributions

    NASA Astrophysics Data System (ADS)

    Kelley, Jude Aaron

    Infrared predissociation spectroscopy has emerged as a powerful tool for determining structure in cluster ions. These predissociation experiments realize their full potential when the complex of interest is surrounded by a matrix of loosely bound Ar atoms. The Ar solvated clusters typically conform to the evaporative ensemble ansatz, and are mass-selected with a time-of-flight mass spectrometer. Mid-IR laser spectra are recorded by means of action spectroscopy, and the weakly bound Ar atoms serve as efficient 'spy' atoms in the case of strongly bound complexes. In this work, a detailed experimental analysis of the effect of Ar atoms on the spectra of the Cl-·H2O·Ar n (n = 1--13) cluster anions was undertaken to address the validity of argon predissociation spectroscopy. Comparison of the experimental results with those of a simulated annealing calculation indicated that Ar solvation only weakly perturbs the observed mid-IR band positions. The argon predissociation technique was then utilized to explore the morphology of the more interesting O2-·H 2Om (m = 1--5) clusters, where the water molecules form networks around the template of the extended charge distribution of O2-. It was found that the first hydration shell of superoxide locks into place upon addition of the fourth water molecule, with the water molecules networked together in pairs on opposite sides of the anion. Keeping with the theme of extending the distribution of charge, an argon predissociation study of bare O4- was undertaken, yielding the first observation of sharp vibronic bands for a core anion. Lastly, infrared mediated photoelectron spectroscopy was developed as a tool for assigning the observed infrared bands in (H2O)6- to their respective isomers as distinguished in the photoelectron spectrum.

  16. Photonic-Crystal-Fiber Raman Spectroscopy for Real-Time, Gas-Composition Analysis

    SciTech Connect

    Buric, M.P.; Chen, K.P.; Falk, J.; Woodruff, S.D.

    2008-01-01

    Raman spectroscopy in a hollow-core, photonic crystal fiber is reported. The fiber is used as the sample cell and the Stokes light collector. Raman signals were observed for major species in air and natural gas.

  17. Laser Raman Spectroscopy in studies of corrosion and electrocatalysis

    SciTech Connect

    Melendres, C.A.

    1988-01-01

    Laser Raman Spectroscopy (LRS) has become an important tool for the in-situ structural study of electrochemical systems and processes in recent years. Following a brief introduction of the experimental techniques involved in applying LRS to electrochemical systems, we survey the literature for examples of studies in the inhibition of electrode reactions by surface films (e.g., corrosion and passivation phenomena) as well as the acceleration of reactions by electro-sorbates (electrocatalysis). We deal mostly with both normal and resonance Raman effects on fairly thick surface films in contrast to surface-enhanced Raman investigations of monolayer adsorbates, which is covered in another lecture. Laser Raman spectroelectrochemical studies of corrosion and film formation on such metals as Pb, Ag, Fe, Ni, Co, Cr, Au, stainless steel, etc. in various solution conditions are discussed. Further extension of the technique to studies in high-temperature and high-pressure aqueous environments is demonstrated. Results of studies of the structure of corrosion inhibitors are also presented. As applications of the LRS technique in the area of electrocatalysis, we cite studies of the structure of transition metal macrocyclic compounds, i.e., phthalocyanines and porphyrins, used for catalysis of the oxygen reduction reaction. 104 refs., 20 figs.

  18. Line-scanning Raman imaging spectroscopy for detection of fingerprints.

    PubMed

    Deng, Sunan; Liu, Le; Liu, Zhiyi; Shen, Zhiyuan; Li, Guohua; He, Yonghong

    2012-06-10

    Fingerprints are the best form of personal identification for criminal investigation purposes. We present a line-scanning Raman imaging system and use it to detect fingerprints composed of β-carotene and fish oil on different substrates. Although the line-scanning Raman system has been used to map the distribution of materials such as polystyrene spheres and minerals within geological samples, this is the first time to our knowledge that the method is used in imaging fingerprints. Two Raman peaks of β-carotene (501.2, 510.3 nm) are detected and the results demonstrate that both peaks can generate excellent images with little difference between them. The system operates at a spectra resolution of about 0.4 nm and can detect β-carotene signals in petroleum ether solution with the limit of detection of 3.4×10(-9) mol/L. The results show that the line-scanning Raman imaging spectroscopy we have built has a high accuracy and can be used in the detection of latent fingerprints in the future. PMID:22695646

  19. Raman spectroscopy of PIN hydrogenated amorphous silicon solar cells

    NASA Astrophysics Data System (ADS)

    Keya, Kimitaka; Torigoe, Yoshihiro; Toko, Susumu; Yamashita, Daisuke; Seo, Hyunwoong; Itagaki, Naho; Koga, Kazunori; Shiratani, Masaharu

    2015-09-01

    Light-induced degradation of hydrogenated amorphous silicon (a-Si:H) is a key issue for enhancing competitiveness in solar cell market. A-Si:H films with a lower density of Si-H2 bonds shows higher stability. Here we identified Si-H2 bonds in PIN a-Si:H solar cells fabricated by plasma CVD using Raman spectroscopy. A-Si:H solar cell has a structure of B-doped μc-SiC:H (12.5 nm)/ non-doped a-Si:H (250nm)/ P-doped μc-Si:H (40 nm) on glass substrates (Asahi-VU). By irradiating HeNe laser light from N-layer, peaks correspond to Si-H2 bonds (2100 cm-1) and Si-H bonds (2000 cm-1) have been identified in Raman scattering spectra. The intensity ratio of Si-H2 and Si-H ISiH2/ISiH is found to correlate well to light induced degradation of the cells Therefore, Raman spectroscopy is a promising method for studying origin of light-induced degradation of PIN solar cells.

  20. Optical absorption and Raman spectroscopy of CuWO4

    NASA Astrophysics Data System (ADS)

    Ruiz-Fuertes, J.; Sanz-Ortiz, M. N.; González, J.; Rodríguez, F.; Segura, A.; Errandonea, D.

    2010-03-01

    The electronic absorption and Raman spectra of CuWO4 are studied as a function of pressure in the 0 - 20 GPa range. The below-gap absorption bands at 1.15, 1.38 and 1.56 eV correspond to Cu2+ d-transitions split by the Jahn-Teller distortion of CuO6 (Req = 1.98 Å Rax = 2.39 Å Qθ = 0.47 Å). Pressure induces a strong reduction of the JT distortion up to 10 GPa. Above this pressure we observe, by optical absorption and Raman spectroscopy, a first-order phase transition at 11 GPa with phase coexistence in the 10-12 GPa range, as it is confirmed by Raman spectroscopy. The absorption spectra suggest that two different Cu2+ sites are formed in the high pressure phase, each having rather different CuO6 distortion. The more JT distorted CuO6 centre is stable up to 20 GPa. Rather than JT reduction, pressure induces reorientations of the CuO6 octahedra in the high-pressure phase.

  1. Detection of hazardous chemicals using field-portable Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Wright, Cherylyn W.; Harvey, Scott D.; Wright, Bob W.

    2003-07-01

    A major challenge confronting emergency response, border control, and other security-related functions is the accurate, rapid, and safe identification of potentially hazardous chemicals outside a laboratory environment. Raman spectroscopy is a rapid, non-intrusive technique that can be used to confidently identify many classes of hazardous and potentially explosive compounds based on molecular vibration information. Advances in instrumentation now allow reliable field - portable measurements to be made. Before the Raman technique can be effectively applied and be accepted within the scientific community, realistic studies must be performed to develop methods, define limitations, and rigorously evaluate its effectiveness. Examples of a variety of chemicals (including neat and diluted chemical warfare [CW] agents, a CW agent precursor, a biological warfare (BW)-related compound, an illicit drug, and explosives) identified using Raman spectroscopy in various types of containers and on surfaces are given, as well as results from a blind field test of 29 unknown samples which included CW agent precursors and/or degradation products, solvents associated with CW agent production, pesticides, explosives, and BW toxins (mostly mycotoxins). Additionally, results of experimental studies to evaluate the analysis of flammable organic solvents, propellants, military explosives, mixtures containing military explosives, shock-sensitive explosives, and gun powders are described with safety guidelines. Spectral masks for screening unknown samples for explosives and nerve agents are given.

  2. In vivo lipidomics using single-cell Raman spectroscopy

    PubMed Central

    Wu, Huawen; Volponi, Joanne V.; Oliver, Ann E.; Parikh, Atul N.; Simmons, Blake A.; Singh, Seema

    2011-01-01

    We describe a method for direct, quantitative, in vivo lipid profiling of oil-producing microalgae using single-cell laser-trapping Raman spectroscopy. This approach is demonstrated in the quantitative determination of the degree of unsaturation and transition temperatures of constituent lipids within microalgae. These properties are important markers for determining engine compatibility and performance metrics of algal biodiesel. We show that these factors can be directly measured from a single living microalgal cell held in place with an optical trap while simultaneously collecting Raman data. Cellular response to different growth conditions is monitored in real time. Our approach circumvents the need for lipid extraction and analysis that is both slow and invasive. Furthermore, this technique yields real-time chemical information in a label-free manner, thus eliminating the limitations of impermeability, toxicity, and specificity of the fluorescent probes common in currently used protocols. Although the single-cell Raman spectroscopy demonstrated here is focused on the study of the microalgal lipids with biofuel applications, the analytical capability and quantitation algorithms demonstrated are applicable to many different organisms and should prove useful for a diverse range of applications in lipidomics. PMID:21310969

  3. A method for determining nutritional facts with Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Moustakas, Christos; Pitris, Constantinos

    2009-07-01

    The estimation of the nutritional parameters of food products is a difficult and laborious process. Many companies spend considerable financial and other resources to frequently check the nutritional facts of their products. In addition, current methods are unsuitable for day-to-day, restaurant or home use. A new device, that would automatically estimate the nutritional facts of any edible product, could prove very useful in all of the above situations. To achieve that goal, Raman Spectroscopy was used to examine a wide variety of commonly available food products. There was minimal sample preparation, mainly homogenization and dilution. Raman spectra were collected with 785 nm excitation and 4.5 cm-1 resolution. The spectra were analyzed and solutions to linear differential equations resulted in estimates of nutritional facts. When the analysis techniques were optimized, several nutritional parameters could be estimated, such as calories, fat, protein, carbohydrates, sugars, and fiber, with an error between 2.9 % and 6.7 %. The results imply that Raman spectroscopy can be used for the estimation of the nutritional facts of food products with an error less than what is required for labeling. A device based on this technique could prove to be a very useful tool for dieticians, hospitals, food companies, health care organizations, restaurants and even home users, who want to be informed about the content of the food that they consume.

  4. Surface-enhanced Raman spectroscopy for homeland defense

    NASA Astrophysics Data System (ADS)

    Spencer, Kevin M.; Sylvia, James M.; Marren, Peter J.; Bertone, Jane F.; Christesen, Steven D.

    2004-03-01

    Surface-enhanced Raman spectroscopy (SERS) is a spectroscopic technique that enables trace detection of analytes of relevance using fieldable equipment. SERS uses the enhanced Raman signals observed when an analyte adsorbs to a roughened metal substrate, generally gold, silver, or copper. Coupled to a microscope, single molecule detection has been demonstrated. With a fieldable instrument, enhancements of 108 compared to unenhanced Raman spectroscopy are expected, allowing trace detection in the field. Proper development of the metal substrate will optimize the sensitivity and selectivity towards the analytes of interest. In this presentation, we will discuss applications under development at EIC Laboratories that are of importance to Homeland Defense. We will review the capabilities of SERS to detect buried explosives, explosives associated with nuclear weaponry and chemicals involved in the nuclear enrichment process. We will discuss the detection of chemical and biological warfare agents in the water supply in research performed under the Joint Service Agent Water Monitor. We will demonstrate the current detection limits, the reproducibility of the signal, and results collected using actual chemical warfare agents, and show how the results can be extended to vapor detection. We will also discuss the current state-of-the art for fieldable instrumentation. The emphasis on portability and speed will be stressed; SERS acquisitions are restricted to 30 s or less.

  5. Characterization of alunite supergroup minerals by Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Maubec, N.; Lahfid, A.; Lerouge, C.; Wille, G.; Michel, K.

    2012-10-01

    Raman spectroscopy has been used to study the molecular structure of different natural minerals of the alunite supergroup (AB3(XO4)2(OH)6), with A = K+, Na+, Ca2+, Sr2+, Ba2+, B = Al3+, Fe3+ and X = S6+, P5+. The influence of the ions, in A-, B- and X-sites, is highlighted in the Raman spectra by variations in the position of certain vibrations and is discussed in association with published crystallographic data in order to describe the observed differences. It was found that A-site substitutions are characterized by wavenumber shifts of the vibrations involving hydroxyl groups. The positions of these vibrational bands vary linearly with the ionic radius of the ions in this site. B-site substitutions induce shifts of all bands due to structural modifications that lead to differences in the chemical environment around the hydroxyl and XO4 groups and changes in B-O bond lengths. A correlation showed that these shifts correlate well with the ionic radii of the B-ions. The spectra of compounds containing both sulfate and phosphate groups are described by numerous vibration bands caused by a complex elemental composition and a symmetry change of the XO4 groups. This study has also made it possible to generalize substitution effects on the wavenumbers of several vibrations and show that Raman spectroscopy could be a powerful tool for identifying and distinguishing minerals of the alunite supergroup.

  6. Raman spectroscopy of hot desert, high altitude epilithic lichens.

    PubMed

    Villar, Susana E Jorge; Edwards, Howell G M; Seaward, Mark R D

    2005-05-01

    Twenty-three highly-coloured lichen specimens belonging to the genera Candelariella, Aspicilia and Xanthoria from high altitude sites in the Atacama Desert, Chile, 2300-4500 metres, have been analysed non-destructively by Raman spectroscopy. The vibrational band assignments in the spectra of the specimens, which were still attached to their limestone or sandstone substrata, were accomplished by comparison with the chemical compositions obtained from wet chemical extraction methods. Carotenoids and chlorophyll were found in all specimens as major components and the characteristic spectral signatures of calcium oxalate monohydrate (whewellite) and dihydrate (weddellite) could be identified; chemical signatures were found for these materials even in lichen thalli growing on the non-calcareous substrata, indicating probably that the calcium was provided here from wind- or rain-borne sources. The Raman spectral biomarkers for a variety of protective biomolecules and accessory pigments such as usnic acid, calycin, pulvinic acid dilactone and rhizocarpic acid have been identified in the lichens, in broad agreement with the chemical extraction profiles. The present study indicates that some form of non-destructive taxonomic identification based on Raman spectroscopy was also possible. PMID:15852144

  7. Endoscopic Raman Spectroscopy for Molecular Fingerprinting of Gastric Cancer: Principle to Implementation

    PubMed Central

    2015-01-01

    Currently, positive endoscopic biopsy is the standard criterion for gastric cancer diagnosis but is invasive, often inconsistent, and delayed although early detection and early treatment is the most important policy. Raman spectroscopy is a spectroscopic technique based on inelastic scattering of monochromatic light. Raman spectrum represents molecular composition of the interrogated volume providing a direct molecular fingerprint. Several investigations revealed that Raman spectroscopy can differentiate normal, dysplastic, and adenocarcinoma gastric tissue with high sensitivity and specificity. Moreover, this technique can indentify malignant ulcer and showed the capability to analyze the carcinogenesis process. Automated on-line Raman spectral diagnostic system raised possibility to use Raman spectroscopy in clinical field. Raman spectroscopy can be applied in many fields such as guiding a target biopsy, optical biopsy in bleeding prone situation, and delineating the margin of the lesion. With wide field technology, Raman spectroscopy is expected to have specific role in our future clinical field. PMID:26106612

  8. Mid infrared upconversion spectroscopy using diffuse reflectance

    NASA Astrophysics Data System (ADS)

    Sanders, Nicolai; Kehlet, Louis; Dam, Jeppe Seidelin; Tidemand-Lichtenberg, Peter; Beato, Pablo; Pedersen, Christian

    2014-02-01

    We present a novel approach for mid infrared (mid-IR) spectral analysis using upconversion technology applied in a diffuse reflectance setup. We demonstrate experimentally that mid-IR spectral features in the 2.6-4 μm range using different test samples (e.g. zeolites) can be obtained. The results are in good agreement with published data. We believe that the benefit of low noise upconversion methods combined with spectral analysis will provide an alternative approach to e.g. mid-IR Fourier Transform microscopy. We discuss in detail the experimental aspects of the proposed method. The upconversion unit consists of a PP:LN crystal situated as an intracavity component in a Nd:YVO4 laser. Mixing incoming spectrally and spatially incoherent light from the test sample with the high power intracavity beam of the Nd:YVO4 laser results in enhanced conversion efficiency. The upconverted light is spectrally located in the near infrared (NIR) wavelength region easily accessible for low noise Silicon CCD camera technology. Thus the room temperature upconversion unit and the Silicon CCD camera replaces noisy mid infrared detectors used in existing Fourier Transform Infrared Spectroscopy. We demonstrate specifically that upconversion methods can be deployed using a diffuse reflectance setup where the test sample is irradiated by a thermal light source, i.e. a globar. The diffuse reflectance geometry is particularly well suited when a transmission setup cannot be used. This situation may happen for highly scattering or absorbing samples.

  9. Drill hole logging with infrared spectroscopy

    USGS Publications Warehouse

    Calvin, W.M.; Solum, J.G.

    2005-01-01

    Infrared spectroscopy has been used to identify rocks and minerals for over 40 years. The technique is sensitive to primary silicates as well as alteration products. Minerals can be uniquely identified based on multiple absorption features at wavelengths from the visible to the thermal infrared. We are currently establishing methods and protocols in order to use the technique for rapid assessment of downhole lithology on samples obtained during drilling operations. Initial work performed includes spectral analysis of chip cuttings and core sections from drill sites around Desert Peak, NV. In this paper, we report on a survey of 10,000 feet of drill cuttings, at 100 foot intervals, from the San Andreas Fault Observatory at Depth (SAFOD). Data from Blue Mountain geothermal wells will also be acquired. We will describe the utility of the technique for rapid assessment of lithologic and mineralogic discrimination.

  10. Infrared Spectroscopy of Anhydrous Interplanetary Dust Particles

    NASA Technical Reports Server (NTRS)

    Keller, L. P.; Flynn, G. J.

    2003-01-01

    Infrared (IR) spectroscopy is the primary means of mineralogical analysis of materials outside our solar system. The identity and properties of circumstellar grains are inferred from spectral comparisons between astronomical observations and laboratory data from natural and synthetic materials. These comparisons have been facilitated by the Infrared Space Observatory (ISO), which obtained IR spectra from numerous astrophysical objects over a wide spectral range (out to 50/cm) where crystalline silicates and other phases have distinct features. The anhydrous interplanetary dust particles (IDPs) are particularly important comparison materials because some IDPs contain carbonaceous material with non-solar D/H and N-15/N-14 ratios and amorphous and crystalline silicates with non-solar 0- isotopic ratios, demonstrating that these IDPs contain preserved interstellar material. Here, we report on micro- Fourier transform (FT) IR spectrometry of IDPs, focusing on the inorganic components of primitive IDPs (FTIR spectra from the organic/carbonacecous materials in IDPs are described elsewhere).

  11. In-situ histochemical analysis of human coronary artery by Raman spectroscopy compared with biochemical assay

    NASA Astrophysics Data System (ADS)

    Brennan, James F., III; Roemer, Tjeerd J.; Tercyak, Anna M.; Wang, Yang; Fitzmaurice, Maryann; Lees, Robert S.; Kramer, John R., Jr.; Dasari, Ramachandra R.; Feld, Michael S.

    1995-05-01

    We have developed a method to analyze quantitatively the biochemical composition of human coronary artery in situ using near infrared Raman spectroscopy. Human coronary arteries were obtained from explanted hearts after heart transplantation. Samples of normal intima/media, adventitia, non-calcified and calcified plaque were illuminated with 830 nm light from a CW Ti:Sapphire laser. The Raman scattered light was collected and coupled into a 1/4 meter spectrometer that dispersed the light onto a liquid nitrogen cooled, deep-depletion CCD detector. Raman spectra with sufficiently high S/N for extracting biochemical information could be collected in under one second. The spectra were analyzed using a recently developed model to quantitate the relative weight fractions of cholesterol, cholesterol esters, triacylglycerol, phospholipids, protein, and calcium salts. After spectral examination, the artery samples were biochemically assayed to determine the total lipid weight and the amount of the major lipid categories as a percentage of the total lipid content. The results of the lipid biochemical assay and the Raman spectral model compare favorably, indicating that relative lipid weights can be accurately determined in situ. Protein and calcium salts assays are underway. This in situ biochemical information may be useful in diagnosing atherosclerosis and studying disease progression.

  12. Identifying bacterial spores and anthrax hoax materials by Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Farquharson, Stuart; Brouillette, Carl R.; Smith, Wayne

    2004-12-01

    The distribution of Bacillus anthracis spores through the US postal system in the autumn of 2001, initiated a secondary form of terror, the mailing of hoax materials. In the past three years nearly 20,000 letters containing harmless powders have been mailed, creating additional anxiety. Thus, there is a need for analyzers that can not only identify anthrax-causing spores to save lives, but also identify hoax materials to eliminate time-consuming and costly shutdowns. Recently, we established that Raman spectroscopy has the ability to identify both Bacilli endospores and hoax materials. Here we present Raman spectra of several Bacilli spores along with the dipicolinate salts, to further define the abilities of this technology to not only identify hoax materials, but also identify spores at the genus and species level.

  13. Stochastic Liouville equations for femtosecond stimulated Raman spectroscopy

    SciTech Connect

    Agarwalla, Bijay Kumar; Ando, Hideo; Dorfman, Konstantin E.; Mukamel, Shaul

    2015-01-14

    Electron and vibrational dynamics of molecules are commonly studied by subjecting them to two interactions with a fast actinic pulse that prepares them in a nonstationary state and after a variable delay period T, probing them with a Raman process induced by a combination of a broadband and a narrowband pulse. This technique, known as femtosecond stimulated Raman spectroscopy (FSRS), can effectively probe time resolved vibrational resonances. We show how FSRS signals can be modeled and interpreted using the stochastic Liouville equations (SLE), originally developed for NMR lineshapes. The SLE provide a convenient simulation protocol that can describe complex dynamics caused by coupling to collective bath coordinates at much lower cost than a full dynamical simulation. The origin of the dispersive features that appear when there is no separation of timescales between vibrational variations and the dephasing time is clarified.

  14. Raman spectroscopy of pressure-induced amorphous boron carbide

    SciTech Connect

    Yan, X.Q.; Li, W.J.; Goto, T.; Chen, M.W.

    2006-03-27

    We report low- and high-temperature Raman spectroscopy of pressure-induced amorphous boron carbide (a-B{sub 4}C). Coarsening of carbon clusters in a-B{sub 4}C was characterized during heating, whereas unusual temperature coefficients of a-B{sub 4}C Raman peak shifts were observed during cooling. These results experimentally evidence that the amorphization of B{sub 4}C is associated with the destruction of the C-B-C chains and a-B{sub 4}C is composed of sp{sup 2} carbon aromatic rings and boron clusters. This disordered structure with relatively weak carbon sp{sup 2} bonds is believed to be responsible for the loss of B{sub 4}C shear strength at high pressures.

  15. Can Raman spectroscopy identify the origin of Paget disease?

    NASA Astrophysics Data System (ADS)

    Martin, A. A.; Marcelo, Moreno; Bitar, R.; Martinho, H., .; Santos, E. A. P.; Arisawa, E. A. L.

    2008-02-01

    The histogenesis of the breast Paget's disease was investigated by the optical diagnosis technique using Raman spectroscopy. A total of 15 spectra of the associated breast lesion, 21 spectra of the eczematoid skin lesion and 396 spectra of invasive breast cancer not otherwise specified were compared by clustering the spectral data between 800 - 1800 cm -1 at level of similarity of 95%, using a correlation distance measurement by computing the covariance matrix. The Raman spectral-biochemical characterization of invasive breast cancer and breast Paget's disease with eczematoid skin lesion associated with underlying invasive breast lesion tissues enabled one concludes that the parenchymal disease had similar characteristics to the skin's Paget lesion. This could indicate a similar histogenesis for both. Thus, the findings of the present work adds a relevant experimental evidence that agrees with the epidermotropic theory of Paget's disease, that states that the cells originate in the breast ducts and migrate to the nipple's skin.

  16. Rapid Classification of Ordinary Chondrites Using Raman Spectroscopy

    NASA Technical Reports Server (NTRS)

    Fries, M.; Welzenbach, L.

    2014-01-01

    Classification of ordinary chondrites is typically done through measurements of the composition of olivine and pyroxenes. Historically, this measurement has usually been performed via electron microprobe, oil immersion or other methods which can be costly through lost sample material during thin section preparation. Raman microscopy can perform the same measurements but considerably faster and with much less sample preparation allowing for faster classification. Raman spectroscopy can facilitate more rapid classification of large amounts of chondrites such as those retrieved from North Africa and potentially Antarctica, are present in large collections, or are submitted to a curation facility by the public. With development, this approach may provide a completely automated classification method of all chondrite types.

  17. Stochastic Liouville equations for femtosecond stimulated Raman spectroscopy

    PubMed Central

    Agarwalla, Bijay Kumar; Ando, Hideo; Dorfman, Konstantin E.; Mukamel, Shaul

    2015-01-01

    Electron and vibrational dynamics of molecules are commonly studied by subjecting them to two interactions with a fast actinic pulse that prepares them in a nonstationary state and after a variable delay period T, probing them with a Raman process induced by a combination of a broadband and a narrowband pulse. This technique, known as femtosecond stimulated Raman spectroscopy (FSRS), can effectively probe time resolved vibrational resonances. We show how FSRS signals can be modeled and interpreted using the stochastic Liouville equations (SLE), originally developed for NMR lineshapes. The SLE provide a convenient simulation protocol that can describe complex dynamics caused by coupling to collective bath coordinates at much lower cost than a full dynamical simulation. The origin of the dispersive features that appear when there is no separation of timescales between vibrational variations and the dephasing time is clarified. PMID:25591346

  18. Advances in tumor diagnosis using OCT and Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Zakharov, V. P.; Bratchenko, I. A.; Kozlov, S. V.; Moryatov, A. A.; Kornilin, D. V.; Myakinin, O. O.; Artemyev, D. N.

    2014-05-01

    Complex investigation of malignant tumors was performed with combined optical coherence tomography (OCT) and Raman spectroscopy (RS) setup: 22 ex vivo lung tissue samples and 23 in vivo experiments with skin tumors. It was shown that combined RS-OCT unit may be used for precise tissue morphology visualization with simultaneous tumor type determination (BCC, malignant melanoma of skin tissues, adenocarcinoma and squamous cell carcinoma of lung). Fast RS phase method for skin and lung tumors identification was proposed. It is based on alteration of Raman spectral intensity in 1300-1340, 1440-1460 and 1640-1680 cm-1 bands for healthy and malignant tissue. Complex method could identify: malignant melanoma with 88.9% sensitivity and 87.8% specificity; adenocarcinoma with 100% sensitivity and 81.5% specificity; squamous cell carcinomas with 90.9% sensitivity and 77.8% specificity.

  19. Detection of Endolithes Using Infrared Spectroscopy

    NASA Astrophysics Data System (ADS)

    Dumas, S.; Dutil, Y.; Joncas, G.

    2009-12-01

    On Earth, the Dry Valleys of Antarctica provide the closest martian-like environment for the study of extremophiles. Colonies of bacterias are protected from the freezing temperatures, the drought and UV light. They represent almost half of the biomass of those regions. Due to their resilience, endolithes are one possible model of martian biota. We propose to use infrared spectroscopy to remotely detect those colonies even if there is no obvious sign of their presence. This remote sensing approach reduces the risk of contamination or damage to the samples.

  20. Infrared spectroscopy study of irradiated PVDF

    SciTech Connect

    Chappa, Veronica; Grosso, Mariela del; Garcia Bermudez, Gerardo; Behar, Moni

    2007-10-26

    The effects induced by 1 MeV/amu ion irradiations were compared to those induced by 4-12 MeV/amu irradiations. Structural analysis with infrared spectroscopy (FTIR) was carried out on PVDF irradiated using C and He beams with different fluences. From these spectra it was observed, as a function of fluence, an overall destruction of the polymer, amorphization of the crystalline regions and the creation of in-chain unsaturations. The track dimensions were determined using a previously developed Monte Carlo simulation code and these results were compared to a semiempirical model.

  1. Detection of neuroinflammation through the retina by means of Raman spectroscopy and multivariate analysis

    NASA Astrophysics Data System (ADS)

    Marro, Monica; Taubes, Alice; Villoslada, Pablo; Petrov, Dmitri

    2012-06-01

    Retinal nervous tissue sustains a substantial damage during the autoimmune inflammatory processes characteristic for Multiple Sclerosis (MS). The damage can be characterized non-surgically by Raman Spectroscopy, a non-invasive optical imaging technology. We used non-resonant near-infrared Raman spectrosocopy to create a spectral library of eight pivotal biomolecules known to be involved in neuroinflammation: Nicotinamide Adenine Dinucliotide (NADH), Flavin Adenine Nucleotide (FAD), Lactate, Cytochrome C, Glutamate, N-Acetyl- Aspartate (NAA), Phosphotidylcholine, with Advanced Glycolization End Products (AGEs) analyzed as a reference. Principal Component Analysis (PCA) of 50 spectra taken of murine retinal tissue culture undergoing an inflammatory response and healthy controls was used in order to characterize the molecular makeup of the inflammation. The loading plots revealed a heavy influence of peaks related to Glutamate, NADH, and Phosphotidylcholine to inflammation-related spectral changes. Partial Least Squares - Discriminant analysis (PLS-DA) was performed to create a multivariate classifier for the spectral diagnosis of neuroinflammed tissue and yielded a diagnostic sensitivity of 100% and specificity of 100%. We demonstrate then the effectiveness of combining Raman spectroscopy with PCA and PLS-DA statistical techniques to detect and monitor neuroinflamation in retina. With this technique Glutamate, NAA and NADH are detected in retina tissue as signs for neuroinflammation.

  2. Characterization of Nanoparticles by Solvent Infrared Spectroscopy.

    PubMed

    Kiefer, Johannes; Grabow, Janet; Kurland, Heinz-Dieter; Müller, Frank A

    2015-12-15

    The characterization of the surface chemistry of nanoparticles using infrared spectroscopy of adsorbed solvents is proposed. In conventional IR spectroscopy of nanomaterials the capability of characterizing the chemistry of the surface is limited. To overcome these limitations, we record IR spectra of different solvents inside a fixed bed of the nanopowder to be tested. Using water and different alcohols as solvents enables the characterization of the nanomaterial's surface chemistry via the molecular interactions affecting the hydrogen-bonding network in the solvent. Different ceramic nanopowders (titania, two different iron oxides, and iron oxide nanocrystallites embedded in a closed silica matrix) are studied using water, ethanol, and n-butanol as solvents. The OH stretching region of the IR spectra reveals characteristic differences in the surface chemistry of the nanoparticles. The proposed method is fast and straightforward, and hence, it can be a versatile tool for rapid screening. PMID:26593634

  3. Infrared microcalorimetric spectroscopy using quantum cascade lasers

    SciTech Connect

    Morales Rodriguez, Marissa E; Senesac, Larry R; Rajic, Slobodan; Lavrik, Nickolay V; Smith, Barton; Datskos, Panos G

    2013-01-01

    We have investigated an infrared (IR) microcalorimetric spectroscopy technique that can be used to detect the presence of trace amounts of target molecules. The chemical detection is accomplished by obtaining the IR photothermal spectra of molecules absorbed on the surface of uncooled thermal micromechanical detectors. IR microcalorimetric spectroscopy requires no chemical specific coatings and the chemical specificity of the presented method is a consequence of the wavelength-specific absorption of IR photons from tunable quantum cascade lasers due to vibrational spectral bands of the analyte. We have obtained IR photothermal spectra for trace concentrations of RDX and a monolayer of 2-mercaptoethanol, over the wavelength region from 6 to 10 m. We found that in this wavelength region both chemicals exhibit a number of photothermal absorption features that are in good agreement with their respective IR spectra.

  4. The application of NIR Raman spectroscopy in the assessment of serum thyroid-stimulating hormone in rats

    NASA Astrophysics Data System (ADS)

    Medina-Gutiérrez, C.; Quintanar, J. Luis; Frausto-Reyes, C.; Sato-Berrú, R.

    2005-01-01

    Serum blood samples of euthyroid and thyroidectomized rats treated with thyrotropin-releasing hormone (TRH) were analyzed on aluminum substrates using the near-infrared Raman spectroscopy (830 nm). Spectra of thyroid-stimulating hormone (TSH), TRH and prolactin standards were obtained. Differences between Raman spectra profiles of control and Tx+TRH samples groups were found. These differences were confirmed by the linear discriminant analysis (LDA), which presents a good classification between groups. It is supposed that these differences are produced by the increment of TSH in the thyroidectomized rats.

  5. FT-IR and FT-NIR Raman spectroscopy in biomedical research

    NASA Astrophysics Data System (ADS)

    Naumann, D.

    1998-06-01

    FT-IR and FT-NIR Raman spectra of intact microbial, plant animal or human cells, tissues, and body fluids are highly specific, fingerprint-like signatures which can be used to discriminate between diverse microbial species and strains, characterize growth-dependent phenomena and cell-drug interactions, and differentiate between various disease states. The spectral information potentially useful for biomedical characterizations may be distributed over the entire infrared region of the electromagnetic spectrum, i.e. over the near-, mid-, and far-infrared. It is therefore a key problem how the characteristic vibrational spectroscopic information can be systematically extracted from the infrared spectra of complex biological samples. In this report these questions are addressed by applying factor and cluster analysis treating the classification problem of microbial infrared spectra as a model task. Particularly interesting applications arise by means of a light microscope coupled to the FT-IR spectrometer. FT-IR spectra of single microcolonies of less than 40 ?m in diameter can be obtained from colony replica applying a stamping technique that transfers the different, spatially separated microcolonies from the culture plate to a special IR-sample holder. Using a computer controlled x,y-stage together with mapping and video techniques, the fundamental tasks of microbiological analysis, namely detection, enumeration, and differentiation of micro-organisms can be integrated in one single apparatus. Since high quality, essentially fluorescence free Raman spectra may now be obtained in relatively short time intervals on previously intractable biological specimens, FT-IR and NIR-FT-Raman spectroscopy can be used in tandem to characterize biological samples. This approach seems to open up new horizons for biomedical characterizations of complex biological systems.

  6. Plasmonic nanostructures for surface-enhanced Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Jiang, Ruiqian

    In the last three decades, a large number of different plasmonic nanostructures have attracted much attention due to their unique optical properties. Those plasmonic nanostructures include nanoparticles, nanoholes and metal nanovoids. They have been widely utilized in optical devices and sensors. When the plasmonic nanostructures interact with the electromagnetic wave and their surface plasmon frequency match with the light frequency, the electrons in plasmonic nanostructures will resonate with the same oscillation as incident light. In this case, the plasmonic nanostructures can absorb light and enhance the light scattering. Therefore, the plasmonic nanostructures can be used as substrate for surface-enhanced Raman spectroscopy to enhance the Raman signal. Using plasmonic nanostructures can significantly enhance Raman scattering of molecules with very low concentrations. In this thesis, two different plasmonic nanostructures Ag dendrites and Au/Ag core-shell nanoparticles are investigated. Simple methods were used to produce these two plasmonic nanostructures. Then, their applications in surface enhanced Raman scattering have been explored. Ag dendrites were produced by galvanic replacement reaction, which was conducted using Ag nitrate aqueous solution and copper metal. Metal copper layer was deposited at the bottom side of anodic aluminum oxide (AAO) membrane. Silver wires formed inside AAO channels connected Ag nitrate on the top of AAO membrane and copper layer at the bottom side of AAO. Silver dendrites were formed on the top side of AAO. The second plasmonic nanostructure is Au/Ag core-shell nanoparticles. They were fabricated by electroless plating (galvanic replacement) reaction in a silver plating solution. First, electrochemically evolved hydrogen bubbles were used as template through electroless deposition to produce hollow Au nanoparticles. Then, the Au nanoparticles were coated with Cu shells in a Cu plating solution. In the following step, a AgCN based plating solution was used to replace Cu shell to form Au/Ag core-shell nanoparticles. These two plasmonic nanostructures were tested as substrates for Raman spectroscopy. It demonstrated that these plasmonic nanostructures could enhance Raman signal from the molecules on their surface. The results indicate that these plasmonic nanostructures could be utilized in many fields, such as such as biological and environmental sensors.

  7. Surface-enhanced Raman spectroscopy detection of polybrominated diphenylethers using a portable Raman spectrometer.

    PubMed

    Jiang, Xiaohong; Lai, Yongchao; Wang, Wei; Jiang, Wei; Zhan, Jinhua

    2013-11-15

    Polybrominated diphenylethers (PBDEs), one of the most common brominated flame retardants, are toxic and persistent, generally detected by the chromatographic method. In this work, qualitative and quantitative detection of PBDEs were explored based on surface-enhanced Raman spectroscopy (SERS) technique using a portable Raman spectrometer. Alkanethiol modified silver nanoparticle aggregates were used as the substrate and PBDEs could be pre-concentrated close to the substrate surface through their hydrophobic interactions with alkanethiol. The effect of alkanethiols with different chain length on the SERS detection of PBDEs was evaluated. It was shown that 1-hexanethiol (HT) modified substrate has higher sensitivity, good stability and reusability. Qualitative and quantitative SERS detection of PBDEs in real sea water was accomplished, with the measured detection limits at 1.2×10(2) μg L(-1). These results illustrate SERS could be used as an effective method for the detection of PBDEs. PMID:24148366

  8. Infrared imaging spectroscopy with micron resolution of Sutter's Mill meteorite grains

    NASA Astrophysics Data System (ADS)

    Yesiltas, Mehmet; Kebukawa, Yoko; Peale, Robert E.; Mattson, Eric; Hirschmugl, Carol J.; Jenniskens, Peter

    2014-11-01

    Synchrotron-based Fourier transform infrared spectroscopy and Raman spectroscopy are applied with submicrometer spatial resolution to multiple grains of Sutter's Mill meteorite, a regolith breccia with CM1 and CM2 lithologies. The Raman and infrared active functional groups reveal the nature and distribution of organic and mineral components and confirm that SM12 reached higher metamorphism temperatures than SM2. The spatial distributions of carbonates and organic matter are negatively correlated. The spatial distributions of aliphatic organic matter and OH relative to the distributions of silicates in SM2 differ from those in SM12, supporting a hypothesis that the parent body of Sutter's Mill is a combination of multiple bodies with different origins. The high aliphatic CH2/CH3 ratios determined from band intensities for SM2 and SM12 grains are similar to those of IDPs and less altered carbonaceous chondrites, and they are significantly higher than those in other CM chondrites and diffuse ISM objects.

  9. Detection and Quantitative Analysis of Chemical Species in Hanford Tank Materials Using Raman Spectroscopy Technology: FY94Florida State University Raman Spectroscopy Report

    SciTech Connect

    Reich, F.R.

    1997-08-11

    This report provides a summary of work completed in FY-94 by FSU to develop and investigate the feasibility of using Raman spectroscopy with Hanford tank waste materials. Raman performance impacts from sample morphology, including the effects of absorption, particle size, density, color and refractive index, are discussed. An algorithm for relative species concentration measurement from Raman data is presented. An Algorithm for applying Raman to tank waste core screening is presented and discussed. A library of absorption and Raman spectra are presented that support this work.

  10. A micro-Raman and infrared study of several Hayabusa category 3 (organic) particles

    NASA Astrophysics Data System (ADS)

    Kitajima, Fumio; Uesugi, Masayuki; Karouji, Yuzuru; Ishibashi, Yukihiro; Yada, Toru; Naraoka, Hiroshi; Abe, Masanao; Fujimura, Akio; Ito, Motoo; Yabuta, Hikaru; Mita, Hajime; Takano, Yoshinori; Okada, Tatsuaki

    2015-02-01

    Three category 3 (organic) particles (RB-QD04-0001, RB-QD04-0047-02, and RA-QD02-0120) and so-called `white object' found in the sample container have been examined by micro-Raman and infrared (IR) spectroscopy. In addition, several artificial substances that could occur as possible contaminants and chondritic insoluble organic matter (IOM) prepared from the Murchison CM2 chondrite were analyzed. The Raman spectra of the particles show broad G-band and weak D-band. The G-band parameters plot in the disordered region and close to the artifact produced from a Viton glove after laser exposure rather than chondritic IOM. The particles were therefore originally at low maturity level, suggesting that they have not experienced strong heating and are therefore not related to the LL4-6 parent body. The IR spectra are not similar to that of chondritic IOM. Furthermore, the particles cannot be identified as some artificial carbonaceous substances, including the white object, which are the possible contaminants, examined in this investigation. Although it cannot be determined exactly whether the three category 3 particles are extraterrestrial, the limited IR and Raman results in this investigation strongly suggest their terrestrial origin. Although they could not be directly related to the artificial contaminants examined in this investigation, they may yet be reaction products from similar substances that flew on the mission. In particular, RB-QD04-0047-02 shows several infrared spectral absorption bands in common with the `white object.' This may relate to the degradation of a polyimide/polyamide resin.

  11. Transcutaneous Measurement of Blood Analyte Concentration Using Raman Spectroscopy

    NASA Astrophysics Data System (ADS)

    Barman, Ishan; Singh, Gajendra P.; Dasari, Ramachandra R.; Feld, Michael S.

    2008-11-01

    Diabetes mellitus is a chronic disorder, affecting nearly 200 million people worldwide. Acute complications, such as hypoglycemia, cardiovascular disease and retinal damage, may occur if the disease is not adequately controlled. As diabetes has no known cure, tight control of glucose levels is critical for the prevention of such complications. Given the necessity for regular monitoring of blood glucose, development of non-invasive glucose detection devices is essential to improve the quality of life in diabetic patients. The commercially available glucose sensors measure the interstitial fluid glucose by electrochemical detection. However, these sensors have severe limitations, primarily related to their invasive nature and lack of stability. This necessitates the development of a truly non-invasive glucose detection technique. NIR Raman Spectroscopy, which combines the substantial penetration depth of NIR light with the excellent chemical specificity of Raman spectroscopy, provides an excellent tool to meet the challenges involved. Additionally, it enables simultaneous determination of multiple blood analytes. Our laboratory has pioneered the use of Raman spectroscopy for blood analytes' detection in biological media. The preliminary success of our non-invasive glucose measurements both in vitro (such as in serum and blood) and in vivo has provided the foundation for the development of feasible clinical systems. However, successful application of this technology still faces a few hurdles, highlighted by the problems of tissue luminescence and selection of appropriate reference concentration. In this article we explore possible avenues to overcome these challenges so that prospective prediction accuracy of blood analytes can be brought to clinically acceptable levels.

  12. Dihedral angles of tripeptides in solution directly determined by polarized Raman and FTIR spectroscopy.

    PubMed Central

    Schweitzer-Stenner, Reinhard

    2002-01-01

    The amide I mode of the peptide linkage is highly delocalized in peptides and protein segments due to through-bond and through-space vibrationally coupling between adjacent peptide groups. J. Phys. Chem. B. 104:11316-11320) used coherent femtosecond infrared (IR) spectroscopy to determine the excitonic coupling energy and the orientational angle between the transition dipole moments of the interacting amide I modes of cationic tri-alanine in D(2)O. Recently, the same parameters were determined for all protonation states of tri-alanine by analyzing the amide I bands in the respective IR and isotropic Raman spectra (. J. Am. Chem. Soc. 119:1720-1726.). In both studies, the dihedral angles phi and psi were then obtained by utilizing the orientational dependence of the coupling energy obtained from ab initio calculations on tri-glycine in vacuo (. J. Raman Spectrosc. 29:81-86) to obtain an extended 3(1) helix-like structure for the tripeptide. In the present paper, a novel algorithm for the analysis of excitonic coupling between amide I modes is presented, which is based on the approach by Schweitzer-Stenner et al. but avoids the problematic use of results from ab initio calculations. Instead, the dihedral angles are directly determined from infrared and visible polarized Raman spectra. First, the interaction energy and the corresponding degree of wave-function mixing were obtained from the amide I profile in the isotropic Raman spectrum. Second, the depolarization ratios and the amide I profiles in the anisotropic Raman and IR-absorption spectra were used to determine the orientational angle between the peptide planes and the transition dipole moments, respectively. Finally, these two geometric parameters were utilized to determine the dihedral angles phi and psi between the interacting peptide groups. Stable extended conformations with dihedral angles in the beta-sheet region were obtained for all protonation states of tri-alanine, namely phi(+) = -126 degrees, psi(+) = 178 degrees; phi(+/-) = -110 degrees, psi(+/-) = 155 degrees; and phi(-) = -127 degrees, psi(-) = 165 degrees for the cationic, zwitterionic, and anionic state, respectively. These values reflect an extended beta-helix structure. Tri-glycine was found to be much more heterogeneous in that different extended conformers coexist in the cationic and zwitterionic state, which yield a noncoincidence between isotropic and anisotropic Raman scattering. Our study introduces vibrational spectroscopy as a suitable tool for the structure analysis of peptides in solution and tripeptides as suitable model systems for investigating the role of local interactions in determining the propensity of peptide segments for distinct secondary structure motifs. PMID:12080139

  13. Raman spectroscopy for the control of the atmospheric bioindicators

    NASA Astrophysics Data System (ADS)

    Timchenko, E. V.; Timchenko, P. E.; Shamina, L. A.; Zherdeva, L. A.

    2015-09-01

    Experimental studies of optical parameters of different atmospheric bioindicators (arboreous and terricolous types of plants) have been performed with Raman spectroscopy. The change in the optical parameters has been explored for the objects under direct light exposure, as well as for the objects placed in the shade. The age peculiarities of the bioindicators have also been taken into consideration. It was established that the statistical variability of optical parameters for arboreous bioindicators was from 9% to 15% and for plants from 4% to 8.7%. On the basis of these results dandelion (Taraxacum) was chosen as a bioindicator of atmospheric emissions.

  14. Raman spectroscopy as a diagnostic tool for monitoring acute nephritis.

    PubMed

    Li, Jingting; Du, Yong; Qi, Ji; Sneha, Ravikumar; Chang, Anthony; Mohan, Chandra; Shih, Wei-Chuan

    2016-03-01

    Both acute nephritis and chronic nephritis account for substantial morbidity and mortality worldwide, partly due to the lack of reliable tools for detecting disease early and monitoring its progression non-invasively. In this work, Raman spectroscopy coupled with multivariate analysis are employed for the first time to study the accelerated progression of nephritis in anti-GBM mouse model. Preliminary results show up to 98% discriminant accuracy for the severe and midly diseased and the healthy among two strains of mice with different susceptibility to acute glomerulonephritis. This technique has the potential for non-invasive or minimally-invasive early diagnosis, prognosis, and monitoring of renal disease progression. PMID:25996441

  15. Transcutaneous monitoring of steroid-induced osteoporosis with Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Maher, Jason R.; Inzana, Jason; Takahata, Masahiko; Awad, Hani A.; Berger, Andrew J.

    2012-01-01

    Although glucocorticoids are among the most frequently prescribed anti-inflammatory agents used in the treatment of rheumatoid arthritis, extended exposure to this steroid hormone is the leading cause of iatrogenic osteoporosis. Recently, Raman spectroscopy has been utilized to exploit biochemical differences between osteoporotic and normal bones in order to predict fracture risk. In this presentation, we report the results of ongoing research in our laboratory towards the clinical translation of this technique. We will discuss strategies for the transcutaneous acquisition of spectra from the tibiae of mice that are of sufficient quality to generate accurate predictions of fracture risk.

  16. A Survey of Olivine Alteration Products Using Raman Spectroscopy

    NASA Technical Reports Server (NTRS)

    Kuebler, K.; Jolliff, B. L.; Wang, A.; Haskin, L. A.

    2004-01-01

    Identification of mineral alteration products will aid in the crucial task of interpreting past Martian environmental conditions, especially aqueous environments. Olivine has been identified at the surface of Mars and is readily altered in aqueous environments. Using Raman spectroscopy, we studied three rocks with altered olivine and compared the data with mineral chemistry from electron microprobe analysis. Although the alteration in all three samples has loosely been called iddingsite their appearances and modes of occurrences differ as described. Alteration products in all three samples are likely fine-grained mixtures.

  17. Polarized Raman spectroscopy unravels the biomolecular structural changes in cervical cancer

    NASA Astrophysics Data System (ADS)

    Daniel, Amuthachelvi; Prakasarao, Aruna; Dornadula, Koteeswaran; Ganesan, Singaravelu

    2016-01-01

    Polarized Raman spectroscopy has emerged as a promising technique giving a wealth of information about the orientation and symmetry of bond vibrations in addition to the general chemical information from the conventional Raman spectroscopy. In this regard, polarized Raman Spectroscopic technique was employed to study the changes in the orientation of biomolecules in normal and cancerous conditions. This technique was compared to the conventional Raman spectroscopic technique and was found to yield additional information about the orientation of tyrosine, collagen and DNA. The statistically analyzed depolarization ratios by Linear Discriminant Analysis yielded better accuracy than the statistical results of conventional Raman spectroscopy. Thus, this study reveals that polarized Raman spectroscopy has better diagnostic potential than the conventional Raman spectroscopic technique.

  18. Infrared spectroscopy of mass-selected carbocations

    SciTech Connect

    Duncan, Michael A.

    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.

  19. Vibrational dynamics in dendridic oligoarylamines by Raman spectroscopy and incoherent inelastic neutron scattering.

    PubMed

    Kulszewicz-Bajer, Irena; Louarn, Guy; Djurado, David; Skorka, Lukasz; Szymanski, Marek; Mevellec, Jean Yves; Rols, Stephane; Pron, Adam

    2014-05-15

    Vibrational dynamics in triarylamine dendrimers was studied in a complementary way by Raman and infrared (IR) spectroscopies and incoherent inelastic neutron scattering (IINS). Three molecules were investigated, namely, unsubstituted triarylamine dendrimer of the first generation and two dendrimers of the first and second generation, substituted in the crown with butyl groups. To facilitate the assignment of the observed IR and Raman modes as well as the IINS peaks, vibrational models, based on the general valence force field method (GVFF), were calculated for all three compounds studied. A perfect consistency between the calculated and experimental results was found. Moreover, an important complementarity of the vibrational spectroscopies and IINS was established for the investigated dendrimers. The IINS peaks originating mainly from the C-H motions were not restricted by particular selection rules and only dependent on the IINS cross section. To the contrary, Raman and IR bands were imposed by the selection rules and the local geometry of the dendrimers yielding mainly C-C and C-N deformation modes with those of C-H nature of much lower intensity. Raman spectroscopy was also applied to the studies of the oxidation of dendrimers to their cationic forms. A strong Raman resonance effect was observed, since the spectra of the studied compounds, registered at different levels of their oxidation, strongly depended on the position of the excitation line with respect to their electronic spectrum. In particular, the blue (458 nm) excitation line turned out to be insensitive toward the cationic forms yielding very limited spectral information. To the contrary, the use of the red (647 nm) and infrared (1064 nm) excitation lines allowed for an unambiguous monitoring of the spectral changes in dendrimers oxidized to nominally monocationic and tricationic states. The analysis of oxidation-induced spectral changes in the tricationic state indicated that the charge storage configuration predominantly involved one spinless dication of the quinoid bond sequence and one radical cation. However, small numbers of dications were also found in a nominally monocationic state, where only radical cations should have been present. This finding was indicative of some inhomogeneity of the oxidation. PMID:24766480

  20. Development of deep subsurface Raman spectroscopy for medical diagnosis and disease monitoring.

    PubMed

    Matousek, Pavel; Stone, Nicholas

    2016-04-01

    The recently developed array of Raman spectroscopy techniques for deep subsurface analysis of biological tissues unlocks new prospects for medical diagnosis and monitoring of various biological conditions. The central pillars of these methods comprise spatially offset Raman spectroscopy (SORS) and Transmission Raman Spectroscopy facilitating penetration depths into tissue up to two orders of magnitude greater than those achievable with conventional Raman spectroscopy. This article reviews these concepts and discusses their emerging medical applications including non-invasive breast cancer diagnosis, cancer margin evaluation, bone disorder detection and glucose level determination. PMID:26455315

  1. Study of the processes of carbonization and oxidation of porous silicon by Raman and IR spectroscopy

    SciTech Connect

    Vasin, A. V.; Okholin, P. N.; Verovsky, I. N.; Nazarov, A. N.; Lysenko, V. S.; Kholostov, K. I. Bondarenko, V. P.; Ishikawa, Y.

    2011-03-15

    Porous silicon layers were produced by electrochemical etching of single-crystal silicon wafers with the resistivity 10 {Omega} cm in the aqueous-alcohol solution of hydrofluoric acid. Raman spectroscopy and infrared absorption spectroscopy are used to study the processes of interaction of porous silicon with undiluted acetylene at low temperatures and the processes of oxidation of carbonized porous silicon by water vapors. It is established that, even at the temperature 550 Degree-Sign C, the silicon-carbon bonds are formed at the pore surface and the graphite-like carbon condensate emerges. It is shown that the carbon condensate inhibits oxidation of porous silicon by water vapors and contributes to quenching of white photoluminescence in the oxidized carbonized porous silicon nanocomposite layer.

  2. Water monitoring by optofluidic Raman spectroscopy for in situ applications.

    PubMed

    Persichetti, Gianluca; Bernini, Romeo

    2016-08-01

    The feasibility of water monitoring by Raman spectroscopy with a portable optofluidic system for in-situ applications has been successfully demonstrated. In the proposed approach, the sample under analysis is injected into a capillary nozzle in order to produce a liquid jet that acts as an optical waveguide. This jet waveguide provides an effective strategy to excite and collect the Raman signals arising from water contaminants due to the high refractive index difference between air and water. The proposed approach avoids any necessity of liquid container or flow cell and removes any background signal coming from the sample container commonly affects Raman measurements. Furthermore, this absence is a significant advantage for in situ measurements where fouling problems can be relevant and cleaning procedures are troublesome. The extreme simplicity and efficiency of the optical scheme adopted in our approach result in highly sensitive and rapid measurements that have been performed on different representative water pollutants. The experimental results demonstrate the high potentiality of our device in water quality monitoring and analysis. In particular, nitrate and sulfate are detected below the maximum contamination level allowed for drinking water, whereas a limit of detection of 40mg/l has been found for benzene. PMID:27216667

  3. Probing Spin Excitations Using Magneto-Raman Spectroscopy

    NASA Astrophysics Data System (ADS)

    Thirunavukkuarasu, K.; Lu, Z.; Simpson, J.; Walker, A.; Sears, J.; Kim, Y.-J.; Burch, K.; Smirnov, D.

    The presence of a 2D quantum spin liquid state was recently suggested for the spin-orbit coupled Mott insulator α-RuCl3 with a honeycomb lattice.[Phys. Rev. 90, 041112 (2014)] Optical spectroscopy, Raman scattering, specific heat as well as magnetic susceptibility measurements on α-RuCl3 identified elementary excitations due to electronic correlations and spin-orbit coupling.[arXiv:1503.07593, Phys. Rev. Letters 114, 147201 (2015), and Phys. Rev. 91, 144420 (2015)] These observations appear to be consistent with theoretical expectations for Heisenberg-Kitaev model for QSL.[Phys. Rev. 91, 241110 (2015)] The underlying mechanism for the unconventional magnetism in α-RuCl3 was further investigated by probing the effect of external magnetic field on the Raman spectroscopic signatures. Raman scattering experiments were performed at temperatures down to 5 K and magnetic fields up to 10 T. The intensity of strongest A1g phonon was found to decrease with increasing magnetic field strength suggesting the presence of strong magnetic interactions. The experimental observations and its implications will be presented. Current Affiliation: Florida A and M University.

  4. Characterization of decavanadate and decaniobate solutions by Raman spectroscopy.

    PubMed

    Aureliano, Manuel; Ohlin, C André; Vieira, Michele O; Marques, M Paula M; Casey, William H; Batista de Carvalho, Luís A E

    2016-04-25

    The decaniobate ion, (Nb10 = [Nb10O28](6-)) being isoelectronic and isostructural with the decavanadate ion (V10 = [V10O28](6-)), but chemically and electrochemically more inert, has been useful in advancing the understanding of V10 toxicology and pharmacological activities. In the present study, the solution chemistry of Nb10 and V10 between pH 4 and 12 is studied by Raman spectroscopy. The Raman spectra of V10 show that this vanadate species dominates up to pH 6.45 whereas it remains detectable until pH 8.59, which is an important range for biochemistry. Similarly, Nb10 is present between pH 5.49 and 9.90 and this species remains detectable in solution up to pH 10.80. V10 dissociates at most pH values into smaller tetrahedral vanadate oligomers such as V1 and V2, whereas Nb10 dissociates into Nb6 under mildly (10 > pH > 7.6) or highly alkaline conditions. Solutions of V10 and Nb10 are both kinetically stable under basic pH conditions for at least two weeks and at moderate temperature. The Raman method provides a means of establishing speciation in the difficult niobate system and these findings have important consequences for toxicology activities and pharmacological applications of vanadate and niobate polyoxometalates. PMID:27031764

  5. Cryoprotectant redistribution along the frozen straw probed by Raman spectroscopy.

    PubMed

    Karpegina, Yu A; Okotrub, K A; Brusentsev, E Yu; Amstislavsky, S Ya; Surovtsev, N V

    2016-04-01

    The distribution of cryoprotectant (10% glycerol) and ice along the frozen plastic straw (the most useful container for freezing mammalian semen, oocytes and embryos) was studied by Raman scattering technique. Raman spectroscopy being a contactless, non-invasive tool was applied for the straws filled with the cryoprotectant solution and frozen by controlled rate programs commonly used for mammalian embryos freezing. Analysis of Raman spectra measured at different points along the straw reveals a non-uniform distribution of the cryoprotectant. The ratio between non-crystalline solution and ice was found to be increased by several times at the bottom side of the solution column frozen by the standard freezing program. The increase of the cryoprotectant fraction occurs in the area where embryos or oocytes are normally placed during their freezing. Possible effects of the cooling rate and the ice nucleation temperature on the cryoprotectant fraction at the bottom side of the solution column were considered. Our findings highlight that the ice fraction around cryopreserved embryos or oocytes can differ significantly from the averaged one in the frozen plastic straws. PMID:26794460

  6. Identification of microbial pigments in evaporitic matrices using Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Vítek, Petr; Jehlička, Jan; Edwards, Howell G. M.; Wierzchos, Jacek

    2010-05-01

    An evaporitic environment is considered as one of the possible habitats for life on Mars. From terrestrial geological scenarios we know that microorganisms inhabiting such an extreme environment (halophiles) are rich in protective pigments, depending on the metabolic pathways and specific adaptation to the harsh environmental conditions. Carotenoids typically occur within the cells of halophiles (bacteria, archaea as well as eukaryotic algae) in large amounts as part of their photosystem and protective adaptation to high doses of UV radiation that are typical for most recent evaporitic environments. Chlorophyll occurs in halophilic cyanobacteria together with carotenoids and possibly other pigments which are synthetised in response to the high UV radiation insolation. Here we present the results of Raman spectroscopic investigations of a) beta-carotene in experimentally prepared mixtures with halite, gypsum and epsomite; and b) cyanobacterial colonies inhabiting real halite and gypsum matrices in the Atacama Desert. Our results demonstrate the possibility of detection of beta-carotene - a typical carotenoid - in relatively low concentrations within the evaporitic powdered mixtures; the lowest concentration of carotenoid signal detected was 0,1 mg kg-1, which represents 100 ppb. Raman spectroscopic analyses of natural specimens (endolithic cyanobacteria) from the Atacama desert revealed the presence of scytonemin, an extremely efficient UV protective pigment, carotenoids of various types and chlorophyll. The detection potential as well as limitations of Raman spectroscopy as a part of a payload within future robotic space missions focused on the search for life on Mars is discussed.

  7. Resonance Raman spectroscopy of carotenoids in Photosystem I particles.

    PubMed

    Andreeva, Atanaska; Velitchkova, Maya

    2005-04-22

    Low-temperature resonance Raman (RR) spectroscopy was used for the first time to study the spectral properties, binding sites and composition of major carotenoids in spinach Photosystem I (PSI) particles. Excitation was provided by an argon ion laser at 457.9, 476.5, 488, 496.5, 502 and 514.5 nm. Raman spectra contained the four known groups of bands characteristic for carotenoids (called from nu(1) to nu4). Upon 514.5, 496.5 and 476.5 nm excitations, the nu(1)-nu(3) frequencies coincided with those established for lutein. Spectrum upon 502-nm excitation could be assigned to originate from violaxanthin, at 488 nm to 9-cis neoxanthin, and at 457.9 nm to beta-carotene and 9-cis neoxanthin. The overall configuration and composition of these bound carotenoid molecules in Photosystem I particles were compared with the composition of pigment extracts from the same PSI particles dissolved in pyridine, as well as to configuration in the main chlorophyll a/b light-harvesting protein complex of photosystem II. The absorption transitions for lutein, violaxanthin and 9-cis neoxanthin in spinach photosystem I particles are characterized, and the binding sites of lutein and neoxanthin are discussed. Resonance Raman data suggest that beta-carotene molecules are also present in all-trans and, probably, in 9-cis configurations. PMID:15829346

  8. A novel extremophile strategy studied by Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Edwards, Howell G. M.

    2007-12-01

    A case is made for the classification of the colonisation by Dirina massiliensis forma sorediata of pigments on ancient wall-paintings as extremophilic behaviour. The lichen encrustations studied using FT-Raman spectroscopy have yielded important molecular information which has assisted in the identification of the survival strategy of the organism in the presence of significant levels of heavy metal toxins. The production of a carotenoid, probably astaxanthin, at the surface of the lichen thalli is identified from its characteristic biomolecular signatures in the Raman spectrum, whereas the presence of calcium oxalate dihydrate (weddellite) has been identified at both the upper and lower surfaces of the thalli and in core samples taken from depths of up to 10 mm through the encrustation into the rock substrate. The latter observation explains the significant disintegrative biodeteriorative effect of the colonisation upon the integrity of the wall-paintings and can be used to direct conservatorial and preservation efforts of the art work. A surprising result proved to be the absence of Raman spectroscopic evidence for the complexation of the metal pigments by the oxalic acid produced by the metabolic action of the organisms, unlike several cases that have been reported in the literature.

  9. Tackling field-portable Raman spectroscopy of real world samples

    NASA Astrophysics Data System (ADS)

    Shand, Neil C.

    2008-10-01

    A major challenge confronting first responders, customs authorities and other security-related organisations is the accurate, rapid, and safe identification of potentially hazardous chemicals outside a laboratory environment. Currently, a range of hand portable Raman equipment is commercially available that is low cost and increasingly more sophisticated. These systems are generally based on the 785nm Stokes shifted Raman technique with many using dispersive grating spectrometers. This technique offers a broad range of capabilities including the ability to analyse illicit drugs, explosives, chemical weapons and pre-cursors but still has some fundamental constraints. 'Real world' samples, such as those found at a crime scene, will often not be presented in the most accessible manner. Simple issues such as glass fluorescence can make an otherwise tractable sample impossible to analyse in-situ. A new generation of portable Raman equipment is currently being developed to address these issues. Consideration is given to the use of longer wavelength for fluorescence reduction. Alternative optical designs are being tested to compensate for the signal reduction incurred by moving to longer wavelengths. Furthermore, the use of anti-Stokes spectroscopy is being considered as well as investigating the robustness and portability of traditional Fourier Transform interferometer designs along with future advances in detector technology and ultra small spectrometers.

  10. In vivo Raman spectroscopy for oral cancers diagnosis

    NASA Astrophysics Data System (ADS)

    Singh, S. P.; Deshmukh, Atul; Chaturvedi, Pankaj; Krishna, C. Murali

    2012-01-01

    Oral squamous cell carcinoma is sixth among the major malignancies worldwide. Tobacco habits are known as major causative factor in tumor carcinogenesis in oral cancer. Optical spectroscopy methods, including Raman, are being actively pursued as alternative/adjunct for cancer diagnosis. Earlier studies have demonstrated the feasibility of classifying normal, premalignant and malignant oral ex-vivo tissues. In the present study we have recorded in vivo spectra from contralateral normal and diseased sites of 50 subjects with pathologically confirmed lesions of buccal mucosa using fiber-optic-probe-coupled HE-785 Raman spectrometer. Spectra were recorded on similar points as per teeth positions with an average acquisition time of 8 seconds. A total of 215 and 225 spectra from normal and tumor sites, respectively, were recorded. Finger print region (1200-1800 cm-1) was utilized for classification using LDA. Standard-model was developed using 125 normal and 139 tumor spectra from 27 subjects. Two separate clusters with an efficiency of ~95% were obtained. Cross-validation with leave-one-out yielded ~90% efficiency. Remaining 90 normal and 86 tumor spectra were used as test data and predication efficiency of model was evaluated. Findings of the study indicate that Raman spectroscopic methods in combination with appropriate multivariate tool can be used for objective, noninvasive and rapid diagnosis.

  11. Linear optics, Raman scattering, and spin noise spectroscopy.

    PubMed

    Glazov, M M; Zapasskii, V S

    2015-05-01

    Spin noise spectroscopy (SNS) is a new method for studying magnetic resonance and spin dynamics that has gained, in the last several years, a considerable popularity. The method is based on measuring magnetization noise of a paramagnet using the Faraday rotation technique. In strong contrast with methods of nonlinear optics, the spectroscopy of spin noise is considered to be essentially nonperturbative. At the same time, presently, it became clear that the SNS, as an optical technique, demonstrates abilities lying far beyond the bounds of conventional linear optics. Specifically, the SNS allows one to penetrate inside an inhomogeneously broadened absorption band and to determine its homogeneous width, to realize a sort of pump-probe spectroscopy without any optical nonlinearity, to probe a bulk inhomogeneous medium by focal point of a probe beam, etc. This may seem especially puzzling when taken into account that SNS can be considered just as a version of Raman spectroscopy, which is known to be deprived of such abilities. Understanding of these paradoxical features of SNS technique is required for the present-day applications of SNS and its further development. In this paper, we present a general analysis of this apparent inconsistency from the viewpoint of distinction between spectroscopy of the light intensity and of the light field and provide its resolution. PMID:25969262

  12. Raman and infrared spectroscopic study of boussingaultite and nickelboussingaultite

    NASA Astrophysics Data System (ADS)

    Culka, Adam; Jehlička, Jan; Němec, Ivan

    2009-08-01

    The Raman and infrared spectra of two secondary sulphate minerals, boussingaultite [(NH 4) 2Mg(SO 4) 2·6H 2O] and nickelboussingaultite [(NH 4) 2Ni,Mg(SO 4) 2·6H 2O] have been collected. Two bands observed at 983 and 990 cm -1 were attributed to the ν1(SO 42-) symmetric stretching vibration. The bands at 1133, 1096 and 1063 cm -1 in boussingaultite spectra and bands at 1149, 1093 and 1063 cm -1 in nickelboussingaultite spectra were attributed to the ν3(SO 42-) antisymmetric stretching vibration. The splitting of the ν4(SO 42-) bending vibration produced bands at 625 and 615 cm -1 in the boussingaultite spectra and 652, 624 and 602 cm -1 in the nickelboussingaultite spectra. Similarly, in the case of the ν2(SO 4) bending vibration, the bands were observed at 454 cm -1 in the boussingaultite spectra and 482, 457 and 440 cm -1 in the nickelboussingaultite spectra. The splitting of bands is the result of lowered symmetry of sulphate ions and possibly a result of substitution of Mg ions by Ni ions in nickelboussingaultite. The bands in the NH 4+ bending vibration region were observed at 1705 and 1678 cm -1 ( ν2), 1460 and 1438 cm -1 ( ν4) for the mineral boussingaultite. In the high wavenumber region the bands arising from the OH (bands above 3000 cm -1) and the NH 4+ (2940, 2918 and 2845 cm -1) stretching vibrations were identified.

  13. Infrared and Raman measurements of halogen bonding in cryogenic solutions.

    PubMed

    Herrebout, Wouter

    2015-01-01

    Because they create a weakly interacting environment which, combined with the low temperatures used, leads to small bandwidths and thus facilitates the detection of complex bands only slightly shifted from the monomer modes, solutions in liquefied inert gases have proven to be an ideal medium to study molecular complexes held together by weak and medium-strong C-X…Y (with X=I, Br, Cl and Y=O, N, S, F, Cl, π,…) halogen bonds. In this chapter, experimental setups for infrared and Raman study of cryosolutions are described, and general methodologies used to examine weakly bound molecular complexes are discussed. The methods are illustrated using data obtained for a variety of halogen-bonded complexes involving, amongst others, the trifluorohalomethanes CF3Cl, CF3Br, and CF3I, and a variety of Lewis bases. The results are compared with theoretical data obtained from ab initio calculations, and with experimental and theoretical data obtained for complexes involving weak C-H proton donors such as CHF3. Preliminary data for mixed proton donor/halogen donors such as CHClF2, CHBrF2 are also discussed. PMID:25504071

  14. Adiabatic Tip-Plasmon Focusing for Nano-Raman Spectroscopy

    SciTech Connect

    Berweger, Samuel; Atkin, Joanna M.; Olmon, Robert L.; Raschke, Markus Bernd

    2010-12-16

    True nanoscale optical spectroscopy requires the efficient delivery of light for a spatially nanoconfined excitation. We utilize adiabatic plasmon focusing to concentrate an optical field into the apex of a scanning probe tip of {approx}10 nm in radius. The conical tips with the ability for two-stage optical mode matching of the surface plasmon polariton (SPP) grating-coupling and the adiabatic propagating SPP conversion into a localized SPP at the tip apex represent a special optical antenna concept for far-field transduction into nanoscale excitation. The resulting high nanofocusing efficiency and the spatial separation of the plasmonic grating coupling element on the tip shaft from the near-field apex probe region allows for true background-free nanospectroscopy. As an application, we demonstrate tip-enhanced Raman spectroscopy (TERS) of surface molecules with enhanced contrast and its extension into the near-IR with 800 nm excitation.

  15. Fifth-order two-dimensional Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Kubarych, Kevin J.; Milne, Chris J.; Miller, R. J. Dwayne

    The experimental challenges of performing high-order non-linear spectroscopies have been met using diffractive optics to allow passive phase locking of all six interacting laser fields and true phase-sensitive detection. Improvements in signal to noise, use of phase contrast, as well as geometrical phase matching and polarization have made it possible to isolate systematically the pure nuclear fifth-order Raman response. Using CS2 as a model system of a simple liquid, the two-time correlation of the probed liquid modes or bath memory function is found to decay faster than the free-induction decay associated with one-dimensional spectroscopic probes of the same modes. This observation is in sharp contrast to other two-dimensional spectroscopies and is related to the unique application of a two-quantum transition or Raman overtone for the rephasing pathway. Both theory and experiment have converged on this point, as well as a pronounced ridge along the probe time axis that is related to population decay of the excited modes. Recent advances in theoretical treatments of the correlation function have shown this spectroscopy to contain a wealth of information imbedded in the specific form of the two-dimensional spectrum. The extremely sensitive nature of this experiment stems from the involvement of a Raman overtone that gives the experiment direct access to the all important anharmonic terms in the intermolecular potential. As such, this form of spectroscopy harbours great promise to provide a rigorous benchmark for developing liquid state theories. The experimental details, current state of understanding of the experiment, interpretation and pitfalls, as well as an overview of the various theoretical efforts are given. The area is at a critical cross-road in advancing the spectroscopy to other liquids and associated complex systems. Some speculations on what the future holds are given in this context. The onus is clearly on experimentalists to advance this method and new technologies will be needed to do so--in which directly probing the dynamical structure of liquid water is the ultimate challenge.

  16. Visualizing Infrared (IR) Spectroscopy with Computer Animation

    NASA Technical Reports Server (NTRS)

    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. Characterization of Phyllosilicates by LIBS and Laser Raman Spectroscopy

    NASA Astrophysics Data System (ADS)

    Wang, A.; Sobron, P.

    2011-12-01

    NIR spectral signatures of phyllosilicates were recognized on Mars with wide distributions from orbit by OMEGA (on Mars Express orbiter) and CRISM (on Mars Reconnaissance Orbiter) observations. On the ground, geochemical and spectral features related to phyllosilicates were identified in rocks at two locations on Columbia Hill at Gusev crater using the data obtained by the Mars Exploration Rover (MER) Spirit. Furthermore, Opportunity rover is currently approaching the Cap of York at Endeavour crater on Meridiani Planum, where the signatures of phyllosilicates (and hydrous sulfates) were seen by CRISM. Laser-Induced Breakdown spectroscopy (LIBS) and Laser Raman spectroscopy will be used for the first time in rover missions in ChemCam on the NASA-MSL (Mars Science Laboratory) and in RLS on the ESA-ExoMars, respectively. As demonstrated by our previous studies, they are very powerful tools for characterizing the geochemistry and mineralogy aspects of the secondary minerals from aqueous alterations, especially hydrous sulfates. This study investigates the potential of LIBS and Raman spectroscopy for identifying and characterizing a variety of phyllosilicates, especially clays. Clay standards from the Clay Mineral Society were used. The LIBS measurements were made in a Planetary Environment and Analysis Chamber (PEACh) under Mars atmospheric pressure and composition, using 1064 nm as the excitation laser wavelength, same as ChemCam. The Raman measurements were made in ordinary laboratory environment using 532 nm as the excitation wavelength, same as RLS. The LIBS data were processed using custom automated software. We performed quantitative analysis of the spectra in order to evaluate the effectiveness of our method in: (a) discriminating between phyllosilicates and other silicates; (b) classifying different types of phyllosilicates (i.e., serpentine, chlorites, clays); and (c) correlating the LIBS-derived elemental abundances with the real chemical compositions of phyllosilicates. At this stage, we concentrated on investigating the LIBS peak area ratios of the Si and H emissions at 390.5 and 656.3 nm, respectively. The results from the first set study are encouraging, and we will be able to support the ChemCam investigation on MSL to classify rocks at distances. As for molecular characterization, we found that examining the Raman spectral patterns and spectral peak positions allows to: (1) classify di-octahedral and tri-octahedral phyllosilicates using the position of Si-O-Si peaks near 700 cm-1; (2) identify a variety of phyllosilicates and clays using H2O/OH peaks in 3000-4000 cm-1 and the fundamental vibration modes of polymerized SiO4 in 1150-200 cm-1; (3) characterize the Fe content in phlogopite-biotite-lepidomelane series using the relative intensities of two Raman peaks near 360 cm-1 and 550 cm-1. These results imply that laser spectroscopy (LIBS and Raman) will be powerful tools for identify, classify, and characterize phyllosilicates on Mars.

  18. Raman and surface-enhanced Raman spectroscopy of adsorbed phthalic acid on oxidized aluminum foil

    NASA Astrophysics Data System (ADS)

    Klug, O.; Parlagh, Gy.; Forsling, W.

    1998-06-01

    Adsorption of phthalic acid on anodically oxidized aluminum has been investigated at different pHs and ionic strengths by means of FT-Raman and surface-enhanced FT-Raman spectroscopy (SERS). The surface-enhancement was achieved by deposition of silver sol after adsorption. The spectra of the surface species obtained by the two techniques were significantly different. Raman spectra of the adsorbed phthalic compounds were pH and ionic strength dependent, but the surface-enhanced spectra appeared to be identical at each conditions. Supported by further spectroscopic evidences of the phthalic acid and the silver sol interaction (without aluminum oxide), it is plausible that the deposition of the silver sol results in a new surface complex. The evolution of the SER effect is therefore suggested to be a result of two steps: at first an adsorption occurs on aluminum oxide, and when depositing the aqueous silver sol onto the surface the phthalate ligands form complexes rather with the silver than with the aluminum oxide. However, the aluminum oxide surface may contribute to the non-linear spectroscopic effect due to its surface structure and charge.

  19. Microscopic Raman spectroscopy in the vicinity of domain wall of (Na,K)NbO3 piezoelectrics

    NASA Astrophysics Data System (ADS)

    Taniguchi, Yuya; Kakimoto, Ken-ichi

    2015-10-01

    The domain walls of Mn-doped (Na,K)NbO3 (NKN) crystals and ceramics have been measured by spectroscopy methods. Microscopy-Raman and infrared (IR) spectroscopies were performed vertically to lamellar domain structures by line mapping. Regarding the crystals, large changes were confirmed in the vicinity of domain walls. Both the Raman shift and the peak intensity at approximately 600 cm-1, which include the symmetric stretching modes of the oxygen octahedron, were observed. Similar changes were also characterized for electrically polarized NKN ceramics. In addition, the permittivity of NKN crystals increased in the vicinity of the domain wall, which was measured by IR spectroscopy. These results were attributed to the changes in the oxygen octahedron structures due to local changes in spontaneous polarization directions in the vicinity of the domain walls.

  20. Machine learning methods for quantitative analysis of Raman spectroscopy data

    NASA Astrophysics Data System (ADS)

    Madden, Michael G.; Ryder, Alan G.

    2003-03-01

    The automated identification and quantification of illicit materials using Raman spectroscopy is of significant importance for law enforcement agencies. This paper explores the use of Machine Learning (ML) methods in comparison with standard statistical regression techniques for developing automated identification methods. In this work, the ML task is broken into two sub-tasks, data reduction and prediction. In well-conditioned data, the number of samples should be much larger than the number of attributes per sample, to limit the degrees of freedom in predictive models. In this spectroscopy data, the opposite is normally true. Predictive models based on such data have a high number of degrees of freedom, which increases the risk of models over-fitting to the sample data and having poor predictive power. In the work described here, an approach to data reduction based on Genetic Algorithms is described. For the prediction sub-task, the objective is to estimate the concentration of a component in a mixture, based on its Raman spectrum and the known concentrations of previously seen mixtures. Here, Neural Networks and k-Nearest Neighbours are used for prediction. Preliminary results are presented for the problem of estimating the concentration of cocaine in solid mixtures, and compared with previously published results in which statistical analysis of the same dataset was performed. Finally, this paper demonstrates how more accurate results may be achieved by using an ensemble of prediction techniques.