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Sample records for reflectance infrared spectroscopy

  1. Mid infrared upconversion spectroscopy using diffuse reflectance

    DEFF Research Database (Denmark)

    Sanders, Nicolai Højer; Kehlet, Louis M.; Dam, Jeppe Seidelin

    2014-01-01

    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...... 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...

  2. Mid infrared upconversion spectroscopy using diffuse reflectance

    Science.gov (United States)

    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.

  3. Attenuated partial internal reflection infrared spectroscopy.

    Science.gov (United States)

    Zhang, Zhenfeng; Ewing, George E

    2002-06-01

    A new method for the spectroscopic study of absorbing films is proposed. In contrast to the well-established methods that take advantage of the attenuation of total internal reflection (ATR) to obtain spectra, we intentionally arrange the optics to permit partial internal reflection from the sampling prism face. Attenuated partial internal reflection (APR) spectroscopy is introduced through theoretical calculations and experimental demonstrations. The calculated APR spectra in the infrared region were generated from the Fresnel and Airy equations. Experimentally, APR spectra of water films on a NaCl prism were obtained. APR is more sensitive than ATR, and can easily distinguish water films at the monolayer level (310 pm). The determination of film thickness from interference fringes in APR spectra is also illustrated. It is shown that APR can be used for film thickness measurements that can span 6 orders of magnitude. The limitations of APR are also discussed.

  4. Infrared analysis of thin layers by attenuated total reflection spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Rochat, N.; Chabli, A.; Bertin, F.; Vergnaud, C.; Mur, P.; Petitdidier, S.; Besson, P

    2003-09-15

    Interests in infrared spectroscopy (IRS) have been stimulated by the increasing need for non-destructive surface characterization providing structural and chemical informations about the new materials used in microelectronic devices. Standard infrared spectroscopy of thin layers is limited because of its lack of sensitivity. The use of optical configurations such as the attenuated total reflection (ATR) allows to characterize nanometric layers. This paper will present the results of a study conducted for a better understanding of the capabilities and limitations of this technique. A theoretical analysis based on a perturbation method is used to elucidate the results of ATR measurements performed on silicon oxide layers of different thickness on silicon substrates. This analysis shows that the absorbance ATR spectrum in p polarization is the image of the layer energy loss function, under specific conditions. The exact ATR spectrum simulation using a matrix formalism showed that the straightforward interpretation in terms of the layer dielectric function is limited to a very narrow layer thickness range. The fitting process of the ATR spectrum is evaluated for the interpretation of experimental spectra obtained for the growth of chemical silicon oxide layers.

  5. AUTHENTICATION OF WILD AND REARED SEA BASS BY INFRARED SPECTROSCOPY NIRs (NEAR INFRARED REFLECTANCE SPECTROSCOPY

    Directory of Open Access Journals (Sweden)

    L. Fasolato

    2009-09-01

    Full Text Available The aim of this study was to evaluate NIRs (Near Infrared Reflectance Spectroscopy performances in the prediction of Farmed vs.Wild production method in European sea bass. Samples collected (n=39 were submitted to analysis in order to assess chemical composition and fatty acids profile of fillets. Aliquots of wet and ground freeze-dried minced samples were scanned in duplicates (1100 to 2498 nm; 2 nm intervals in reflectance mode using a monochromator NIRsystem 5000. NIRs technique showed a satisfactory accurateness in predicting Protein, Lipids and Fatty acids profile in raw samples. Sample lyophilisation increased some predicting values (r2: coefficient of determination on cross-validation range from 0,671 to 0,992; SECV: standard error of cross-validation range from 0,864 to 2,981. Results showed that NIRs technique was able to discriminate between Wild (94,7% samples recognized and Farmed (100% samples recognized using wet muscles, and 100% for both classes on ground freeze-dried fillet.

  6. Visible and infrared reflectance imaging spectroscopy of paintings: pigment mapping and improved infrared reflectography

    Science.gov (United States)

    Delaney, John K.; Zeibel, Jason G.; Thoury, Mathieu; Littleton, Roy; Morales, Kathryn M.; Palmer, Michael; de la Rie, E. René

    2009-07-01

    Reflectance imaging spectroscopy, the collection of images in narrow spectral bands, has been developed for remote sensing of the Earth. In this paper we present findings on the use of imaging spectroscopy to identify and map artist pigments as well as to improve the visualization of preparatory sketches. Two novel hyperspectral cameras, one operating from the visible to near-infrared (VNIR) and the other in the shortwave infrared (SWIR), have been used to collect diffuse reflectance spectral image cubes on a variety of paintings. The resulting image cubes (VNIR 417 to 973 nm, 240 bands, and SWIR 970 to 1650 nm, 85 bands) were calibrated to reflectance and the resulting spectra compared with results from a fiber optics reflectance spectrometer (350 to 2500 nm). The results show good agreement between the spectra acquired with the hyperspectral cameras and those from the fiber reflectance spectrometer. For example, the primary blue pigments and their distribution in Picasso's Harlequin Musician (1924) are identified from the reflectance spectra and agree with results from X-ray fluorescence data and dispersed sample analysis. False color infrared reflectograms, obtained from the SWIR hyperspectral images, of extensively reworked paintings such as Picasso's The Tragedy (1903) are found to give improved visualization of changes made by the artist. These results show that including the NIR and SWIR spectral regions along with the visible provides for a more robust identification and mapping of artist pigments than using visible imaging spectroscopy alone.

  7. Near- and Mid-Infrared Reflectance Spectroscopy for the Quantitative and Qualitative Analysis of Agricultural Products

    Science.gov (United States)

    For several decades near-infrared diffuse reflectance spectroscopy (NIRS) has been used to determine the composition of a variety of agricultural products. More recently, diffuse reflectance Fourier transform mid-infrared spectroscopy (DRIFTS) has similarly been shown to be able to determine the co...

  8. Infrared specular reflection spectroscopy of rough metallic substrates.

    Science.gov (United States)

    Caron, Jerome; Jacquet, Denis

    2005-07-01

    A study of the infrared reflectance of rough metallic surfaces is presented. We show that one reflectance measurement, made in the specular direction under specific conditions, allows the accurate calculation of the shape of the roughness histogram. As a theoretical background, we use modified expressions from Kirchhoff theory for surface scattering. To illustrate our method, we present experimental results obtained with surfaces having a multimode histogram, which means having several different populations with distinct peaks. For these surfaces, we observe oscillations in the regularly decreasing reflectance (with decreasing wavelength) that are created by a partial interference phenomenon between the peaks. To our knowledge, this effect is presented for the first time in the literature. Our study demonstrates that some very useful information can be obtained in the infrared spectrum of metallic substrates, although they do not have any absorption band. We hope that our results help further the understanding of complex spectral data obtained on such scattering substrates covered with organic films.

  9. [Application of near infrared reflectance spectroscopy to predict meat chemical compositions: a review].

    Science.gov (United States)

    Tao, Lin-Li; Yang, Xiu-Juan; Deng, Jun-Ming; Zhang, Xi

    2013-11-01

    In contrast to conventional methods for the determination of meat chemical composition, near infrared reflectance spectroscopy enables rapid, simple, secure and simultaneous assessment of numerous meat properties. The present review focuses on the use of near infrared reflectance spectroscopy to predict meat chemical compositions. The potential of near infrared reflectance spectroscopy to predict crude protein, intramuscular fat, fatty acid, moisture, ash, myoglobin and collagen of beef, pork, chicken and lamb is reviewed. This paper discusses existing questions and reasons in the current research. According to the published results, although published results vary considerably, they suggest that near-infrared reflectance spectroscopy shows a great potential to replace the expensive and time-consuming chemical analysis of meat composition. In particular, under commercial conditions where simultaneous measurements of different chemical components are required, near infrared reflectance spectroscopy is expected to be the method of choice. The majority of studies selected feature-related wavelengths using principal components regression, developed the calibration model using partial least squares and modified partial least squares, and estimated the prediction accuracy by means of cross-validation using the same sample set previously used for the calibration. Meat fatty acid composition predicted by near-infrared spectroscopy and non-destructive prediction and visualization of chemical composition in meat using near-infrared hyperspectral imaging and multivariate regression are the hot studying field now. On the other hand, near infrared reflectance spectroscopy shows great difference for predicting different attributes of meat quality which are closely related to the selection of calibration sample set, preprocessing of near-infrared spectroscopy and modeling approach. Sample preparation also has an important effect on the reliability of NIR prediction; in particular

  10. Prediction of sheep responses by near infrared reflectance spectroscopy.

    Science.gov (United States)

    Eckman, D D; Shenk, J S; Wangsness, P J; Westerhaus, M O

    1983-09-01

    Prediction of animal response from near infrared reflectance spectra of feeds was compared with predictions from chemical analyses. Sixty samples of pure and mixed forage-based diets were obtained from sheep intake and digestion trials. Sheep responses measured were digestible energy, dry matter intake, and calculated intake of digestible energy. Diets were analyzed chemically for protein, neutral detergent fiber, and in vitro dry matter disappearance. Coefficients of multiple determination and standard errors for fitting the sheep responses to these 60 diverse diets by regression equations developed from chemical analyses (.62 to .70) or spectra (.63 to .72) were similar. The 60 diets were divided into two sets of 30; one set was used to develop calibration equations for each sheep response, and the second set was used to test the equations. Calibration and errors of prediction were similar. When wavelengths chosen for each of the laboratory measurements were used to fit the sheep responses, standard errors were higher than when responses of sheep were predicted directly from spectra. The scanning instrument has the capability of predicting laboratory analyses and shows potential for predicting animal response as accurately as animal response can be predicted from laboratory analyses.

  11. Characterization of commercial carrageenans by Fourier transform infrared spectroscopy using single-reflection attenuated total reflection.

    Science.gov (United States)

    Volery, Pascal; Besson, Richard; Schaffer-Lequart, Christelle

    2004-12-15

    The purity and composition of commercial carrageenans vary widely and, therefore, have to be checked prior to their use in the food industry. Infrared spectroscopy is an alternative method to the expensive and time-consuming wet chemical and NMR methods to characterize carrageenan samples. The use of an attenuated total reflection accessory coupled to a Fourier transform infrared spectrophotometer allows a direct analysis of the sample without any preparation step, which is an additional benefit for the rapid identification check of raw material at reception in an industrial environment. Using a set of calibration samples, three multivariate calibrations were developed to predict the total carrageenan content as well as the molar ratio of kappa- and iota-carrageenans. A validation with an independent set of samples confirmed the robustness of the calibrations and the accuracy of the predictions. The accuracies of the calibrations given by their respective standard errors of prediction are 5.6 g/100 g, and 6.1 mol %, and 6.6 mol %, respectively, for the total carrageenan content and the molar ratios of kappa- and iota-carrageenans. The total preparation and analysis time is <5 min per sample.

  12. [The research progress in determining lignocellulosic content by near infrared reflectance spectroscopy technology].

    Science.gov (United States)

    Du, Juan; An, Dong; Xia, Tian; Huang, Yan-Hua; Li, Hong-Chao; Zhang, Yun-Wei

    2013-12-01

    Near infrared reflectance spectroscopy technology, as a new analytic method, can be used to determine the content of lignin, cellulose and hemi-cellulose which is faster, effective, easier to operate, and more accurate than the traditional wet chemical methods. Nowadays it has been widely used in measuring the composition of lignocelluloses in woody plant and herbaceous plant. The domestic and foreign research progress in determining the lignin, cellulose and hemi-cellulose content in woody plant ( wood and bamboo used as papermaking raw materials and wood served as potential biomass energy) and herbaceous plant (forage grass and energy grass) by near infrared reflectance spectroscopy technology is comprehensively summarized and the advances in method studies of measuring the composition of lignocelluloses by near infrared reflectance spectroscopy technology are summed up in three aspects, sample preparation, spectral data pretreatment and wavelength selection methods, and chemometric analysis respectively. Four outlooks are proposed combining the development statues of wood, forage grass and energy grass industry. First of all, the authors need to establish more feasible and applicable models for a variety of uses which can be used for more species from different areas, periods and anatomical parts. Secondly, comprehensive near infrared reflectance spectroscopy data base of grass products quality index needs to be improved to realize on-line quality and process control in grassproducts industry, which can guarantee the quality of the grass product. Thirdly, the near infrared reflectance spectroscopy quality index model of energy plant need to be built which can not only contribute to breed screening, but also improve the development of biomass industry. Besides, modeling approaches are required to be explored and perfected any further. Finally, the authors need to try our best to boost the advancement in the determination method of lignin, cellulose and hemi

  13. Tethered bilayer lipid membranes studied by simultaneous attenuated total reflectance infrared spectroscopy and electrochemical impedance spectroscopy

    Science.gov (United States)

    Erbe, Andreas; Bushby, Richard J.; Evans, Stephen D.; Jeuken, Lars J. C.

    2013-01-01

    The formation of tethered lipid bilayer membranes (tBLMs) from unilamelar vesicles of egg yolk phosphatidylcholine (EggPC) on mixed self–assembled monolayers (SAMs) from varying ratios of 6-mercaptohexanol and EO3Cholesteryl on gold has been monitored by simultaneous attenuated total reflectance fourier transform infrared (ATR–FTIR) spectroscopy and electrochemical impedance spectroscopy (EIS). The influence of the lipid orientation (and hence the anisotropy) of lipids on a gold film on the dichroic ratio was studied by simulations of spectra with a matrix method for anisotropic layers. It is shown that for certain tilt angles of the dielectric tensor of the adsorbed anisotropic layer dispersive and negative absorption bands are possible. The experimental data indicates that the structure of the assemblies obtained varies with varying SAM composition. On SAMs with a high content of EO3Cholesteryl, tBLMs with reduced fluidity are formed. For SAMs with high content of 6-mercaptohexanol, the results are consistent with the adsorption of flattened vesicles, while spherical vesicles have been found in a small range of surface compositions. The kinetics of the adsorption process is consistent with the assumption of spherical vesicles as long–living intermediates for surfaces of high 6-mercaptohexanol content. No long–living spherical vesicles have been detected for surfaces with large fraction of EO3Cholesteryl tethers. The observed differences between the surfaces suggest that for the formation of tBLMs (unlike supported BLMs) no critical surface coverage of vesicles is needed prior to lipid bilayer formation. PMID:17388505

  14. A modified diffuse reflectance infrared Fourier transform spectroscopy cell for depth profiling of ceramic fibers.

    Science.gov (United States)

    Fondeur, F; Mitchell, B S

    2000-02-15

    A modified diffused reflectance infrared Fourier transformed spectroscopy (DRIFTS) accessory was used to analyze the surface properties of alumino-silicate fibers. The modifications are simple and involve a different way of performing depth-profiling from traditional DRIFTS by removing approximately 2 mm of salt from a full cup prior to placing the sample in for depth profiling. This method proved successful in elucidating the effects of quenching alumino-silicate fibers in mineral oil versus quenching in an air stream.

  15. An attenuated total reflectance mid infrared (ATR-MIR) spectroscopy study of gelatinization in barley.

    Science.gov (United States)

    Cozzolino, D; Roumeliotis, S; Eglinton, J

    2014-08-08

    The aim of this study was to evaluate the use of attenuated total reflectance and mid infrared (ATR-MIR) spectroscopy and to understand the gelatinization and retro-gradation of flour barley samples and the relationship with malting quality. Samples were sourced from two commercial barley varieties exhibiting high hot water extract (HWE) namely Navigator (n=8), and Admiral (n=8). Samples were analysed using the Rapid Visco Analyser (RVA) and ATR-MIR analysis. These results showed that ATR-MIR spectroscopy is capable of characterising gel samples derived from barley flour samples having different malting characteristics. Infrared spectra can effectively represent a 'fingerprint' of the sample being analysed and can be used to simplify and reduce analytical times in the routine methods currently used. Copyright © 2014 Elsevier Ltd. All rights reserved.

  16. Infrared attenuated total reflection spectroscopy for the characterization of gold nanoparticles in solution.

    Science.gov (United States)

    López-Lorente, Ángela Inmaculada; Sieger, Markus; Valcárcel, Miguel; Mizaikoff, Boris

    2014-01-07

    In situ synthesis of bare gold nanoparticles mediated by stainless steel as reducing agent was monitored via infrared attenuated total reflection (IR-ATR) spectroscopy. Gold nanoparticles were directly synthesized within the liquid cell of the ATR unit taking immediate advantage of the stainless steel walls of the ATR cell. As nanoparticles were formed, a layer of particles was deposited at the SiO2 ATR waveguide surface. Incidentally, the absorption bands of water increased resulting from surface-enhanced infrared absorption (SEIRA) effects arising from the presence of the gold nanoparticles within the evanescent field. Next to the influence of the Au(III) precursor concentration and the temperature, the suitability of IR-ATR spectroscopy as an innovative tool for investigating changes of nanoparticles in solution, including their aggregation promoted by an increase of the ionic strength or via a pH decrease, and for detailing the sedimentation process of gold nanoparticles was confirmed.

  17. Multipitched Diffraction Gratings for Surface Plasmon Resonance-Enhanced Infrared Reflection Absorption Spectroscopy.

    Science.gov (United States)

    Petefish, Joseph W; Hillier, Andrew C

    2015-11-03

    We demonstrate the application of metal-coated diffraction gratings possessing multiple simultaneous pitch values for surface enhanced infrared absorption (SEIRA) spectroscopy. SEIRA increases the magnitude of vibrational signals in infrared measurements by one of several mechanisms, most frequently involving the enhanced electric field associated with surface plasmon resonance (SPR). While the majority of SEIRA applications to date have employed nanoparticle-based plasmonic systems, recent advances have shown how various metals and structures lead to similar signal enhancement. Recently, diffraction grating couplers have been demonstrated as a highly tunable platform for SEIRA. Indeed, gratings are an experimentally advantageous platform due to the inherently tunable nature of surface plasmon excitation at these surfaces since both the grating pitch and incident angle can be used to modify the spectral location of the plasmon resonance. In this work, we use laser interference lithography (LIL) to fabricate gratings possessing multiple pitch values by subjecting photoresist-coated glass slides to repetitive exposures at varying orientations. After metal coating, these gratings produced multiple, simultaneous plasmon peaks associated with the multipitched surface, as identified by infrared reflectance measurements. These plasmon peaks could then be coupled to vibrational modes in thin films to provide localized enhancement of infrared signals. We demonstrate the flexibility and tunability of this platform for signal enhancement. It is anticipated that, with further refinement, this approach might be used as a general platform for broadband enhancement of infrared spectroscopy.

  18. [Detection of erucic acid and glucosinolate in intact rapeseed by near-infrared diffuse reflectance spectroscopy].

    Science.gov (United States)

    Riu, Yu-kui; Huang, Kun-lun; Wang, Wei-min; Guo, Jing; Jin, Yin-hua; Luo, Yun-bo

    2006-12-01

    With the rapid development of transgenic food, more and more transgenic food has been pouring into the market, raising great concern about transgenic food' s edible safety. To analyze the content of erucic acid and glucosinolate in transgenic rapeseed and its parents, all the seeds were scanned intact by continuous wave of near infrared diffuse reflectance spectrometry ranging from 12 000 to 4 000 cm(-1) with a resolution of 4 cm(-1) and 64 times of scanning. Bruker OPUS software package was applied for quantification, while the results were compared with the standard methods. The results showed that the method of NIRS was very precise, which proved that infrared diffuse reflectance spectroscopy can be applied to detect the toxins in transgenic food. On the other hand, the results also showed that the content of erucic acid in transgenic rapeseeds is 0. 5-1. 0 times

  19. Modelling of sensory and instrumental texture parameters in processed cheese by near infrared reflectance spectroscopy.

    Science.gov (United States)

    Blazquez, Carmen; Downey, Gerard; O'Callaghan, Donal; Howard, Vincent; Delahunty, Conor; Sheehan, Elizabeth; Everard, Colm; O'Donnell, Colm P

    2006-02-01

    This study investigated the application of near infrared (NIR) reflectance spectroscopy to the measurement of texture (sensory and instrumental) in experimental processed cheese samples. Spectra (750 to 2498 nm) of cheeses were recorded after 2 and 4 weeks storage at 4 degrees C. Trained assessors evaluated 9 sensory properties, a texture profile analyser (TPA) was used to record 5 instrumental parameters and cheese 'meltability' was measured by computer vision. Predictive models for sensory and instrumental texture parameters were developed using partial least squares regression on raw or pre-treated spectral data. Sensory attributes and instrumental texture measurements were modelled with sufficient accuracy to recommend the use of NIR reflectance spectroscopy for routine quality assessment of processed cheese.

  20. [Rapid determination of fatty acids in soybean oils by transmission reflection-near infrared spectroscopy].

    Science.gov (United States)

    Song, Tao; Zhang, Feng-ping; Liu, Yao-min; Wu, Zong-wen; Suo, You-rui

    2012-08-01

    In the present research, a novel method was established for determination of five fatty acids in soybean oil by transmission reflection-near infrared spectroscopy. The optimum conditions of mathematics model of five components (C16:0, C18:0, C18:1, C18:2 and C18:3) were studied, including the sample set selection, chemical value analysis, the detection methods and condition. Chemical value was analyzed by gas chromatography. One hundred fifty eight samples were selected, 138 for modeling set, 10 for testing set and 10 for unknown sample set. All samples were placed in sample pools and scanned by transmission reflection-near infrared spectrum after sonicleaning for 10 minute. The 1100-2500 nm spectral region was analyzed. The acquisition interval was 2 nm. Modified partial least square method was chosen for calibration mode creating. Result demonstrated that the 1-VR of five fatty acids between the reference value of the modeling sample set and the near infrared spectrum predictive value were 0.8839, 0.5830, 0.9001, 0.9776 and 0.9596, respectively. And the SECV of five fatty acids between the reference value of the modeling sample set and the near infrared spectrum predictive value were 0.42, 0.29, 0.83, 0.46 and 0.21, respectively. The standard error of the calibration (SECV) of five fatty acids between the reference value of testing sample set and the near infrared spectrum predictive value were 0.891, 0.790, 0.900, 0.976 and 0.942, respectively. It was proved that the near infrared spectrum predictive value was linear with chemical value and the mathematical model established for fatty acids of soybean oil was feasible. For validation, 10 unknown samples were selected for analysis by near infrared spectrum. The result demonstrated that the relative standard deviation between predict value and chemical value was less than 5.50%. That was to say that transmission reflection-near infrared spectroscopy had a good veracity in analysis of fatty acids of soybean oil.

  1. Angle-tunable enhanced infrared reflection absorption spectroscopy via grating-coupled surface plasmon resonance.

    Science.gov (United States)

    Petefish, Joseph W; Hillier, Andrew C

    2014-03-04

    Surface enhanced infrared absorption (SEIRA) spectroscopy is an attractive method for increasing the prominence of vibrational modes in infrared spectroscopy. To date, the majority of reports associated with SEIRA utilize localized surface plasmon resonance from metal nanoparticles to enhance electromagnetic fields in the region of analytes. Limited work has been performed using propagating surface plasmons as a method for SEIRA excitation. In this report, we demonstrate angle-tunable enhancement of vibrational stretching modes associated with a thin poly(methyl methacrylate) (PMMA) film that is coupled to a silver-coated diffraction grating. Gratings are fabricated using laser interference lithography to achieve precise surface periodicities, which can be used to generate surface plasmons that overlap with specific vibrational modes in the polymer film. Infrared reflection absorption spectra are presented for both bare silver and PMMA-coated silver gratings at a range of angles and polarization states. In addition, spectra were obtained with the grating direction oriented perpendicular and parallel to the infrared source in order to isolate plasmon enhancement effects. Optical simulations using the rigorous coupled-wave analysis method were used to identify the origin of the plasmon-induced enhancement. Angle-dependent absorption measurements achieved signal enhancements of more than 10-times the signal in the absence of the plasmon.

  2. In situ probing of surface hydrides on hydrogenated amorphous silicon using attenuated total reflection infrared spectroscopy

    CERN Document Server

    Kessels, W M M; Sanden, M C M; Aydil, E S

    2002-01-01

    An in situ method based on attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) is presented for detecting surface silicon hydrides on plasma deposited hydrogenated amorphous silicon (a-Si:H) films and for determining their surface concentrations. Surface silicon hydrides are desorbed by exposing the a-Si:H films to low energy ions from a low density Ar plasma and by comparing the infrared spectrum before and after this low energy ion bombardment, the absorptions by surface hydrides can sensitively be separated from absorptions by bulk hydrides incorporated into the film. An experimental comparison with other methods that utilize isotope exchange of the surface hydrogen with deuterium showed good agreement and the advantages and disadvantages of the different methods are discussed. Furthermore, the determination of the composition of the surface hydrogen bondings on the basis of the literature data on hydrogenated crystalline silicon surfaces is presented, and quantification of the h...

  3. Diffuse Reflectance Infrared Fourier Transform Spectroscopy for the Determination of Asbestos Species in Bulk Building Materials

    Directory of Open Access Journals (Sweden)

    Grazia Accardo

    2014-01-01

    Full Text Available Diffuse reflectance infrared Fourier transform (DRIFT spectroscopy is a well-known technique for thin film characterization. Since all asbestos species exhibit intense adsorptions peaks in the 4000–400 cm−1 region of the infrared spectrum, a quantitative analysis of asbestos in bulk samples by DRIFT is possible. In this work, different quantitative analytical procedures have been used to quantify chrysotile content in bulk materials produced by building requalification: partial least squares (PLS chemometrics, the Linear Calibration Curve Method (LCM and the Method of Additions (MoA. Each method has its own pros and cons, but all give affordable results for material characterization: the amount of asbestos (around 10%, weight by weight can be determined with precision and accuracy (errors less than 0.1.

  4. Determination of soil content in chlordecone (organochlorine pesticide) using near infrared reflectance spectroscopy (NIRS)

    Energy Technology Data Exchange (ETDEWEB)

    Brunet, Didier, E-mail: didier.brunet@ird.f [IRD - Institut de Recherche pour le Developpement, UMR Eco and Sols (Ecologie Fonctionnelle et Biogeochimie des Sols), Montpellier SupAgro, Batiment 12, 2 place Viala, 34060 Montpellier Cedex 1 (France); Woignier, Thierry [IRD, UMR Eco and Sols, PRAM (Pole de Recherche Agronomique de la Martinique), BP 213, Petit Morne, 97232 Le Lamentin, Martinique (French West Indies) (France); CNRS - Centre National de la Recherche Scientifique, Universite Montpellier 2, place Eugene Bataillon, 34095 Montpellier Cedex 5 (France); Lesueur-Jannoyer, Magalie; Achard, Raphael [CIRAD (Centre de Cooperation Internationale en Recherche Agronomique pour le Developpement), PRAM, BP 213, Petit Morne, 97232 Le Lamentin, Martinique (French West Indies) (France); Rangon, Luc [IRD, UMR Eco and Sols, PRAM (Pole de Recherche Agronomique de la Martinique), BP 213, Petit Morne, 97232 Le Lamentin, Martinique (French West Indies) (France); Barthes, Bernard G. [IRD - Institut de Recherche pour le Developpement, UMR Eco and Sols (Ecologie Fonctionnelle et Biogeochimie des Sols), Montpellier SupAgro, Batiment 12, 2 place Viala, 34060 Montpellier Cedex 1 (France)

    2009-11-15

    Chlordecone is a toxic organochlorine insecticide that was used in banana plantations until 1993 in the French West Indies. This study aimed at assessing the potential of near infrared reflectance spectroscopy (NIRS) for determining chlordecone content in Andosols, Nitisols and Ferralsols from Martinique. Using partial least square regression, chlordecone content conventionally determined through gas chromatography-mass spectrometry could be correctly predicted by NIRS (Q{sup 2} = 0.75, R{sup 2} = 0.82 for the total set), especially for samples with chlordecone content <12 mg kg{sup -1} or when the sample set was rather homogeneous (Q{sup 2} = 0.91, R{sup 2} = 0.82 for the Andosols). Conventional measures and NIRS predictions were poorly correlated for chlordecone content >12 mg kg{sup -1}, nevertheless ca. 80% samples were correctly predicted when the set was divided into three or four classes of chlordecone content. Thus NIRS could be considered a time- and cost-effective method for characterising soil contamination by chlordecone. - Soil content in chlordecone, an organochlorine insecticide, can be determined time- and cost-effectively using near infrared reflectance spectroscopy (NIRS).

  5. Classification of the waxy condition of durum wheat by near infrared reflectance spectroscopy using wavelets and a genetic algorithm

    Science.gov (United States)

    Near infrared (NIR) reflectance spectroscopy has been applied to the problem of differentiating four genotypes of durum wheat: ‘waxy’, wx-A1 null, wx-B1 null and wild type. The test data consisted of 95 NIR reflectance spectra of wheat samples obtained from a USDA-ARS wheat breeding program. A two...

  6. CO Adsorption and Oxidation at the Catalyst-Water Interface: An Investigation by Attenuated Total Reflection Infrared Spectroscopy.

    NARCIS (Netherlands)

    Ebbesen, S.D.; Mojet, Barbara; Lefferts, Leonardus

    2006-01-01

    Adsorption of carbon monoxide and oxidation of preadsorbed carbon monoxide from gas and aqueous phases were studied on a platinum catalyst deposited on a ZnSe internal reflection element (IRE) using attenuated total reflection infrared (ATR-IR) spectroscopy. The results of this study convincingly

  7. Quantum state-resolved gas/surface reaction dynamics probed by reflection absorption infrared spectroscopy.

    Science.gov (United States)

    Chen, Li; Ueta, Hirokazu; Bisson, Régis; Beck, Rainer D

    2013-05-01

    We report the design and characterization of a new molecular-beam/surface-science apparatus for quantum state-resolved studies of gas/surface reaction dynamics combining optical state-specific reactant preparation in a molecular beam by rapid adiabatic passage with detection of surface-bound reaction products by reflection absorption infrared spectroscopy (RAIRS). RAIRS is a non-invasive infrared spectroscopic detection technique that enables online monitoring of the buildup of reaction products on the target surface during reactant deposition by a molecular beam. The product uptake rate obtained by calibrated RAIRS detection yields the coverage dependent state-resolved reaction probability S(θ). Furthermore, the infrared absorption spectra of the adsorbed products obtained by the RAIRS technique provide structural information, which help to identify nascent reaction products, investigate reaction pathways, and determine branching ratios for different pathways of a chemisorption reaction. Measurements of the dissociative chemisorption of methane on Pt(111) with this new apparatus are presented to illustrate the utility of RAIRS detection for highly detailed studies of chemical reactions at the gas/surface interface.

  8. A partial least squares model for non-volatile residue quantification using diffuse reflectance infrared reflectance spectroscopy

    Science.gov (United States)

    Chen, Amylynn; Moision, Robert M.

    2016-09-01

    Traditionally, quantification of non-volatile residue (NVR) on surfaces relevant to space systems has been performed using solvent wipes for NVR removal followed by gravimetric analysis. In this approach the detectable levels of NVR are ultimately determined by the mass sensitivity of the analytical balance employed. Unfortunately, for routine samples, gravimetric measurement requires large sampling areas, on the order of a square foot, in order to clearly distinguish sample and background levels. Diffuse Reflectance Infrared Reflectance Spectroscopy (DRIFTS) is one possible alternative to gravimetric analysis for NVR measurement. DRIFTS is an analytical technique used for the identification and quantification of organic compounds that has two primary advantages relative to gravimetric based methods: increased sensitivity and the ability to identify classes of organic species present. However, the use of DRIFTS is not without drawbacks, most notably repeatability of sample preparation and the additive quantification uncertainty arising from overlapping infrared signatures. This can result in traditional calibration methods greatly overestimating the concentration of species in mixtures. In this work, a partial least squares (PLS) regression model is shown to be an effective method for removing the over prediction error of a three component mixture of common contaminant species.

  9. Catheter based mid-infrared reflectance and reflectance generated absorption spectroscopy

    Science.gov (United States)

    Holman, Hoi-Ying N

    2013-10-29

    A method of characterizing conditions in a tissue, by (a) providing a catheter that has a light source that emits light in selected wavenumbers within the range of mid-IR spectrum; (b) directing the light from the catheter to an area of tissue at a location inside a blood vessel of a subject; (c) collecting light reflected from the location and generating a reflectance spectra; and (d) comparing the reflectance spectra to a reference spectra of normal tissue, whereby a location having an increased number of absorbance peaks at said selected wavenumbers indicates a tissue inside the blood vessel containing a physiological marker for atherosclerosis.

  10. Evaluation of apparent viscosity of Para rubber latex by diffuse reflection near-infrared spectroscopy.

    Science.gov (United States)

    Sirisomboon, Panmanas; Chowbankrang, Rawiphan; Williams, Phil

    2012-05-01

    Near-infrared spectroscopy in diffuse reflection mode was used to evaluate the apparent viscosity of Para rubber field latex and concentrated latex over the wavelength range of 1100 to 2500 nm, using partial least square regression (PLSR). The model with ten principal components (PCs) developed using the raw spectra accurately predicted the apparent viscosity with correlation coefficient (r), standard error of prediction (SEP), and bias of 0.974, 8.6 cP, and -0.4 cP, respectively. The ratio of the SEP to the standard deviation (RPD) and the ratio of the SEP to the range (RER) for the prediction were 4.4 and 16.7, respectively. Therefore, the model can be used for measurement of the apparent viscosity of field latex and concentrated latex in quality assurance and process control in the factory.

  11. Detection of whitening agents in illegal cosmetics using attenuated total reflectance-infrared spectroscopy.

    Science.gov (United States)

    Deconinck, E; Bothy, J L; Desmedt, B; Courselle, P; De Beer, J O

    2014-09-01

    Cosmetic products containing illegal whitening agents are still found on the European market. They represent a considerable risk to public health, since they are often characterised by severe side effects when used chronically. The detection of such products at customs is not always simple, due to misleading packaging and the existence of products containing only legal components. Therefore there is a need for easy to use equipment and techniques to perform an initial screening of samples. The use of attenuated total reflectance-infrared (ATR-IR) spectroscopy, combined with chemometrics, was evaluated for that purpose. It was found that the combination of ATR-IR with the simple chemometric technique k-nearest neighbours gave good results. A model was obtained in which a minimum of illegal samples was categorised as legal. The correctly classified illegal samples could be attributed to the illegal components present.

  12. Prediction of Fiber Composition and Silicification for Rice Straw with Near Infrared Reflectance Spectroscopy (NIRS) Technique

    Institute of Scientific and Technical Information of China (English)

    SHEN Heng-sheng; CHEN Jun-chen; ZHAO Wu-shan; NI De-bin; TANG Bao-sha; Valdes E V

    2002-01-01

    The silicification of rice straw is a factor that affects the grain production and straw nutritive quality. The procedure of chemical analysis for silicon in straw is, however, time and labor consuming, and slightly poor in accuracy. The study has attempted to apply near infrared reflectance spectroscopy (NIRS)technique as an advanced alternative to predict the fiber composition and silicification in rice straw. Ninetytwo samples from different seasons and varieties were collected over the Fujian Province. Their chemical analyses were carried on the aspects of hemicellulose, cellulose, lignin, extractable and non-extractable silicon,and the results were used as a database for NIRS analyses. The prediction model was developed through modified partial least square regression (MPLS) for a calibration program. The factors that may affect the calibration, cross-validation and the prediction for the application of NIRS on rice straw were also discussed.

  13. Understanding the collapse mechanism in Langmuir monolayers through polarization modulation-infrared reflection absorption spectroscopy.

    Science.gov (United States)

    Goto, Thiago Eichi; Caseli, Luciano

    2013-07-23

    The collapse of films at the air-water interface is related to a type of 2D-to-3D transition that occurs when a Langmuir monolayer is compressed beyond its stability limit. Studies on this issue are extremely important because defects in ultrathin solid films can be better understood if the molecular mechanisms related to collapse processes are elucidated. This paper explores how the changes of vibration of specific groups of lipid molecules, as revealed by polarization modulation-infrared reflection absorption spectroscopy (PM-IRRAS), are affected by the monolayer collapse. Different mechanisms of collapse were studied, for those lipids that undergo constant-area collapse (such as stearic acid) and for those that undergo constant-pressure collapse (such as DPPC, DPPG, and DODAB). Lipid charges also affect the mechanism of collapse, as demonstrated for two oppositely charged lipids.

  14. Prediction of Japanese green tea ranking by fourier transform near-infrared reflectance spectroscopy.

    Science.gov (United States)

    Ikeda, Tatsuhiko; Kanaya, Shigehiko; Yonetani, Tsutomu; Kobayashi, Akio; Fukusaki, Eiichiro

    2007-11-28

    A rapid and easy determination method of green tea's quality was developed by using Fourier transform near-infrared (FT-NIR) reflectance spectroscopy and metabolomics techniques. The method is applied to an online measurement and an online prediction of green tea's quality. FT-NIR was employed to measure green tea metabolites' alteration affected by green tea varieties and manufacturing processes. A set of ranked green tea samples from a Japanese commercial tea contest was analyzed to create a reliable quality-prediction model. As multivariate analyses, principal component analysis (PCA) and partial least-squares projections to latent structures (PLS) were used. It was indicated that the wavenumber region from 5500 to 5200 cm(-1) had high correlation with the quality of the tea. In this study, a reliable quality-prediction model of green tea has been achieved.

  15. [Testing of germination rate of hybrid rice seeds based on near-infrared reflectance spectroscopy].

    Science.gov (United States)

    Li, Yi-nian; Jiang, Dan; Liu, Ying-ying; Ding, Wei-min; Ding, Qi-shuo; Zha, Liang-yu

    2014-06-01

    Germination rate of rice seeds was measured according to technical stipulation of germination testing for agricultural crop seeds at present. There existed many faults for this technical stipulation such as long experimental period, more costing and higher professional requirement. A rapid and non-invasive method was put forward to measure the germination rate of hybrid rice seeds based on near-infrared reflectance spectroscopy. Two varieties of hybrid rice seeds were aged artificially at temperature 45 degrees C and humidity 100% condition for 0, 24, 48, 72, 96, 120 and 144 h. Spectral data of 280 samples for 2 varieties of hybrid rice seeds with different aging time were acquired individually by near-infrared spectra analyzer. Spectral data of 280 samples for 2 varieties of hybrid rice seeds were randomly divided into calibration set (168 samples) and prediction set (112 samples). Gormination rate of rice seed with different aging time was tested. Regression model was established by using partial least squares (PLS). The effect of the different spectral bands on the accuracy of models was analyzed and the effect of the different spectral preprocessing methods on the accuracy of models was also compared. Optimal model was achieved under the whole bands and by using standardization and orthogonal signal correction (OSC) preprocessing algorithms with CM2000 software for spectral data of 2 varieties of hybrid rice seeds, the coefficient of determination of the calibration set (Rc) and that of the prediction set (Rp) were 0.965 and 0.931 individually, standard error of calibration set (SEC) and that of prediction set (SEP) were 1.929 and 2.899 respectively. Relative error between tested value and predicted value for prediction set of rice seeds is below 4.2%. The experimental results show that it is feasible that rice germination rate is detected rapidly and nondestructively by using the near-infrared spectroscopy analysis technology.

  16. Effective rumen degradation of dry matter, crude protein and neutral detergent fibre in forage determined by near infrared reflectance spectroscopy

    DEFF Research Database (Denmark)

    Ohlsson, Christer; Houmøller, Lars P.; Weisbjerg, Martin R.

    2007-01-01

    The objective of the present study was to examine if near infrared reflectance spectroscopy (NIRS) could be used to predict degradation parameters and effective degradation from scans of original forage samples. Degradability of dry matter (DM), crude protein (CP) and neutral detergent fibre (NDF...... calculated. Near infrared reflectance spectroscopy was examined for its ability to predict degradation parameters and to make a direct prediction of effective degradation from scans of the original samples of perennial ryegrass and orchardgrass. Prediction of effective degradation of the different feed...

  17. Identification of cattle, llama and horse meat by near infrared reflectance or transflectance spectroscopy.

    Science.gov (United States)

    Mamani-Linares, L W; Gallo, C; Alomar, D

    2012-02-01

    Visible and near infrared reflectance spectroscopy (VIS-NIRS) was used to discriminate meat and meat juices from three livestock species. In a first trial, samples of Longissimus lumborum muscle, corresponding to beef (31) llamas (21) and horses (27), were homogenised and their spectra collected in reflectance (NIRSystems 6500 scanning monochromator, in the range of 400-2500 nm). In the second trial, samples of meat juice (same muscle) from the same species (20 beef, 19 llama and 19 horse) were scanned in folded transmission (transflectance). Discriminating models (PLS regression) were developed against "dummy" variables, testing different mathematical treatments of the spectra. Best models indentified the species of almost all samples by their meat (reflectance) or meat juice (transflectance) spectra. A few (three of beef and one of llama, for meat samples; one of beef and one of horse, for juice samples) were classified as uncertain. It is concluded that NIRS is an effective tool to recognise meat and meat juice from beef, llama and horses.

  18. Nondestructive inspection of organic films on sandblasted metals using diffuse reflectance infrared spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Powell, G.L. [Oak Ridge Y-12 Plant, TN (United States); Cox, R.L. [Oak Ridge National Lab., TN (United States); Barber, T.E. [Sam Houston State Univ., Huntsville, TX (United States); Neu, J.T. [Surface Optics Corp., San Diego, CA (United States)

    1996-07-08

    Diffuse reflectance infrared spectroscopy is a very useful tool for the determination of surface contamination and characterization of films in manufacturing applications. Spectral data from the surfaces of a host of practical materials may be obtained with sufficient insensitivity to characterize relatively thick films, such as paint, and the potential exists to detect very thin films, such as trace oil contamination on metals. The SOC 400 Surface Inspection Machine/InfraRed (SIMIR) has been developed as a nondestructive inspection tool to exploit this potential in practical situations. This SIMIR is a complete and ruggidized Fourier transform infrared spectrometer with a very efficient and robust barrel ellipse diffuse reflectance optical collection system and operating software system. The SIMIR weighs less than 8 Kg, occupies less than 14 L volume, and may be manipulated into any orientation during operation. The surface to be inspected is placed at the focal point of the SIMIR by manipulating the SIMIR or the surface. The SIMIR may or may not contact the surface being inspected. For flat or convex items, there are no size limits to items being inspected. For concave surfaces, the SIMIR geometry limits the surface to those having a radius of curvature greater than 0.2 m. For highly reflective metal surfaces, the SIMIR has a noise level approaching 1 {times} 10{sup {minus}4} absorbance units, which is sufficient for detecting nanometer thick organic film residues on metals. The use of this nondestructive inspection tool is demonstrated by the spatial mapping of organic stains on sand blasted metals in which organic stains such as silicone oils, mineral oils, and triglycerides are identified both qualitatively and quantitatively over the surface of the metal specimen.

  19. Detection of citrus Huanglongbing by Fourier transform infrared-attenuated total reflection spectroscopy.

    Science.gov (United States)

    Hawkins, Samantha A; Park, Bosoon; Poole, Gavin H; Gottwald, Timothy; Windham, William R; Lawrence, Kurt C

    2010-01-01

    Citrus Huanglongbing (HLB, also known as citrus greening disease) was discovered in Florida in 2005 and is spreading rapidly amongst the citrus growing regions of the state. Detection via visual symptoms of the disease is not a long-term viable option. New techniques are being developed to test for the disease in its earlier presymptomatic stages. Fourier transform infrared-attenuated total reflection (FT-IR-ATR) spectroscopy is a candidate for rapid, inexpensive, early detection of the disease. The mid-infrared region of the spectrum reveals dramatic changes that take place in the infected leaves when compared to healthy non-infected leaves. The carbohydrates that give rise to peaks in the 900-1180 cm(-1) range are reliable in distinguishing leaves from infected plants versus non-infected plants. A model based on chemometrics was developed using the spectra from 179 plants of known disease status. This model then correctly predicted the status of >95% of the plants tested.

  20. Identification of species' blood by attenuated total reflection (ATR) Fourier transform infrared (FT-IR) spectroscopy.

    Science.gov (United States)

    Mistek, Ewelina; Lednev, Igor K

    2015-09-01

    Blood is one of the most common and informative forms of biological evidence found at a crime scene. A very crucial step in forensic investigations is identifying a blood stain's origin. The standard methods currently employed for analyzing blood are destructive to the sample and time-consuming. In this study, attenuated total reflection (ATR) Fourier transform infrared (FT-IR) spectroscopy is used as a confirmatory, nondestructive, and rapid method for distinction between human and animal (nonhuman) blood. Partial least squares-discriminant analysis (PLS-DA) models were built and demonstrated complete separation between human and animal donors, as well as distinction between three separate species: human, cat, and dog. Classification predictions of unknown blood donors were performed by the model, resulting in 100 % accuracy. This study demonstrates ATR FT-IR spectroscopy's great potential for blood stain analysis and species discrimination, both in the lab and at a crime scene since portable ATR FT-IR instrumentation is commercially available.

  1. On-site variety discrimination of tomato plant using visible-near infrared reflectance spectroscopy

    Institute of Scientific and Technical Information of China (English)

    Hui-rong XU; Peng YU; Xia-ping FU; Yi-bin YING

    2009-01-01

    The use of visible-near infrared (NIR) spectroscopy was explored as a tool to discriminate two new tomato plant varieties in China (Zheza205 and Zheza207).In this study,82 top-canopy leaves of Zheza205 and 86 top-canopy leaves of Zheza207 were measured in visible-NIR reflectance mode.Discriminant models were developed using principal component analysis (PCA),discriminant analysis (DA),and discriminant partial least squares (DPLS) regression methods.After outliers detection,the samples were randomly split into two sets,one used as a calibration set (n=82) and the remaining samples as a validation set (n=82).When predicting the variety of the samples in validation set,the classification correctness of the DPLS model after optimizing spectral pretreatment was up to 93%.The DPLS model with raw spectra after multiplicative scatter correction and Savitzky-Golay filter smoothing pretreatments had the best satisfactory calibration and prediction abilities (correlation coefficient of calibration (Rc)=0.920,root mean square errors of calibration=0.196,and root mean square errors of prediction=0.216).The results show that visible-NIR spectroscopy might be a suitable alternative tool to discriminate tomato plant varieties on-site.

  2. Water Sorption on Martian Regolith Analogs: Near-Infrared Reflectance Spectroscopy and Thermodynamics

    Science.gov (United States)

    Pommerol, A.; Schmitt, B.; Beck, P.; Brissaud, O.

    2009-03-01

    Adsorption of water by a suite of six plausible martian regolith analogs is experimentally investigated. Adsorption and desorption isotherms are measured as well as near-infrared reflectance spectra for each step of hydration/dehydration processes.

  3. Quantification of betaglucans, lipid and protein contents in whole oat groats (Avena sativa L.) using near infrared reflectance spectroscopy

    Science.gov (United States)

    Whole oat has been described as an important healthy food for humans due to its beneficial nutritional components. Near infrared reflectance spectroscopy (NIRS) is a powerful, fast, accurate and non-destructive analytical tool that can be substituted for some traditional chemical analysis. A total o...

  4. Prediction of biogas yield and its kinetics in reed canary grass using near infrared reflectance spectroscopy and chemometrics

    DEFF Research Database (Denmark)

    Kandel, Tanka Prasad; Gislum, René; Jørgensen, Uffe

    2013-01-01

    A rapid method is needed to assess biogas and methane yield potential of various kinds of substrate prior to anaerobic digestion. This study reports near infrared reflectance spectroscopy (NIRS) as a rapid alternative method to the conventional batch methods for prediction of specific biogas yiel...

  5. Conformational aspects of proteins at the air/water interface studied by infrared reflection-absorption spectroscopy

    NARCIS (Netherlands)

    Martin, A.H.; Meinders, M.B.J.; Bos, M.A.; Cohen Stuart, M.A.; Vliet, T. van

    2003-01-01

    From absorption spectra obtained with infrared reflection - absorption spectroscopy (IRRAS), it is possible to obtain information on conformational changes at a secondary folding level of proteins adsorbed at the air/water interface. In addition, information on protein concentration at the interface

  6. Enhanced single seed trait predictions in soybean (Glycine max) and robust calibration model transfer with near infrared reflectance spectroscopy

    Science.gov (United States)

    Single seed near infrared reflectance (NIR) spectroscopy predicts soybean (Glycine max) seed quality traits of moisture, oil, and protein. We tested the accuracy of transferring calibrations between different single seed NIR analyzers of the same design by collecting NIR spectra and analytical trait...

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

    Science.gov (United States)

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

  8. Diffuse-reflectance fourier-transform mid-infrared spectroscopy as a method of characterizing changes in soil organic matter

    Science.gov (United States)

    Diffuse-Reflectance Fourier-Transform Mid-Infrared Spectroscopy (MidIR) can identify the presence of important organic functional groups in soil organic matter (SOM). Soils contain myriad organic and inorganic components that absorb in the MidIR so spectral interpretation needs to be validated in or...

  9. Comparison of visible and near infrared reflectance spectroscopy on fat to authenticate dietary history of lambs.

    Science.gov (United States)

    Huang, Y; Andueza, D; de Oliveira, L; Zawadzki, F; Prache, S

    2015-11-01

    Since consumers are showing increased interest in the origin and method of production of their food, it is important to be able to authenticate dietary history of animals by rapid and robust methods used in the ruminant products. Promising breakthroughs have been made in the use of spectroscopic methods on fat to discriminate pasture-fed and concentrate-fed lambs. However, questions remained on their discriminatory ability in more complex feeding conditions, such as concentrate-finishing after pasture-feeding. We compared the ability of visible reflectance spectroscopy (Vis RS, wavelength range: 400 to 700 nm) with that of visible-near-infrared reflectance spectroscopy (Vis-NIR RS, wavelength range: 400 to 2500 nm) to differentiate between carcasses of lambs reared with three feeding regimes, using partial least square discriminant analysis (PLS-DA) as a classification method. The sample set comprised perirenal fat of Romane male lambs fattened at pasture (P, n = 69), stall-fattened indoors on commercial concentrate and straw (S, n = 55) and finished indoors with concentrate and straw for 28 days after pasture-feeding (PS, n = 65). The overall correct classification rate was better for Vis-NIR RS than for Vis RS (99.0% v. 95.1%, P < 0.05). Vis-NIR RS allowed a correct classification rate of 98.6%, 100.0% and 98.5% for P, S and PS lambs, respectively, whereas Vis RS allowed a correct classification rate of 98.6%, 94.5% and 92.3% for P, S and PS lambs, respectively. This study suggests the likely implication of molecules absorbing light in the non-visible part of the Vis-NIR spectra (possibly fatty acids), together with carotenoid and haem pigments, in the discrimination of the three feeding regimes.

  10. An innovative spectroelectrochemical reflection cell for rapid protein electrochemistry and ultraviolet/visible/infrared spectroscopy.

    Science.gov (United States)

    Bernad, Sophie; Mäntele, Werner

    2006-04-15

    A novel electrochemical reflection cell combining electrochemical techniques and spectroscopy which uses a solid gold working electrode as an optical mirror is described. This cell can be used at path lengths as low as a few micrometers and thus is suitable for ultraviolet/visible (UV/Vis) and infrared spectroscopy even for aqueous solutions and suspensions. The cell was designed for small sample volumes of only a few microliters, thus reducing the effort for sample preparation. Due to the short path length of some micrometers, the entire volume is within the Nernst diffusion layer, hence resulting in fast equilibration. Evaluation of the technique is described with direct electrochemistry of horse heart cytochrome c at the gold electrode modified with 4,4'-dithiodipyridine. Cyclic voltammograms indicate rapid and reversible electrochemistry with the correct midpoint potential (52 mV vs Ag/AgCl/3 M KCl). Chronoamperometry and coulometry confirm rapid and complete oxidation and reduction; the cell volume can be entirely fully reduced within less than 10-20 s. Spectroscopy in the UV/Vis region, with potentials at the working electrode stepped between -390 and 390 mV, show perfect titration of the cytochrome c heme bands. A Nernst fit of the alpha band absorption, with redox potential Em and number of electrons n left as parameters, yields a midpoint potential of 49 mV and n=0.9. The potential of this cell in the investigation of biological electron transfer reactions and in the study of bioenergetic systems is discussed.

  11. Assessment of Various Organic Matter Properties by Infrared Reflectance Spectroscopy of Sediments and Filters

    Science.gov (United States)

    Alaoui, G.; Leger, M.; Gagne, J.; Tremblay, L.

    2009-05-01

    The goal of this work was to evaluate the capability of infrared reflectance spectroscopy for a fast quantification of the elemental and molecular compositions of sedimentary and particulate organic matter (OM). A partial least-squares (PLS) regression model was used for analysis and values were compared to those obtained by traditional methods (i.e., elemental, humic and HPLC analyses). PLS tools are readily accessible from software such as GRAMS (Thermo-Fisher) used in spectroscopy. This spectroscopic-chemometric approach has several advantages including its rapidity and use of whole unaltered samples. To predict properties, a set of infrared spectra from representative samples must first be fitted to form a PLS calibration model. In this study, a large set (180) of sediments and particles on GFF filters from the St. Lawrence estuarine system were used. These samples are very heterogenous (e.g., various tributaries, terrigenous vs. marine, events such as landslides and floods) and thus represent a challenging test for PLS prediction. For sediments, the infrared spectra were obtained with a diffuse reflectance, or DRIFT, accessory. Sedimentary carbon, nitrogen, humic substance contents as well as humic substance proportions in OM and N:C ratios were predicted by PLS. The relative root mean square error of prediction (%RMSEP) for these properties were between 5.7% (humin content) and 14.1% (total humic substance yield) using the cross-validation, or leave-one out, approach. The %RMSEP calculated by PLS for carbon content was lower with the PLS model (7.6%) than with an external calibration method (11.7%) (Tremblay and Gagné, 2002, Anal. Chem., 74, 2985). Moreover, the PLS approach does not require the extraction of POM needed in external calibration. Results highlighted the importance of using a PLS calibration set representative of the unknown samples (e.g., same area). For filtered particles, the infrared spectra were obtained using a novel approach based on

  12. Historical perspective and modern applications of Attenuated Total Reflectance-Fourier Transform Infrared Spectroscopy (ATR-FTIR).

    Science.gov (United States)

    Blum, Marc-Michael; John, Harald

    2012-01-01

    Vibrational spectroscopy has a long history as an important spectroscopic method in chemical and pharmaceutical analysis. Instrumentation for infrared (IR) spectroscopy was revolutionized by the introduction of Fourier Transform Infrared (FTIR) spectrometers. In addition, easier sampling combined with better sample-to-sample reproducibility and user-to-user spectral variation became available with attenuated total reflectance (ATR) probes and their application for in situ IR spectroscopy. These innovations allow many new applications in chemical and pharmaceutical analysis, such as the use of IR spectroscopy in Process Analytical Chemistry (PAC), the quantitation of drugs in complex matrix formulations, the analysis of protein binding and function and in combination with IR microscopy to the emergence of IR imaging technologies. The use of ATR-FTIR instruments in forensics and first response to 'white powder' incidents is also discussed. A short overview is given in this perspective article with the aim to renew and intensify interest in IR spectroscopy.

  13. [Determination of isorhamnetin in Hippophae rhamnoides Linn from West Sichuan plateau using near infrared diffuse reflectance spectroscopy].

    Science.gov (United States)

    Ye, Li-Ming; Zhou, Min; Zhang, Hao; Chen, Chu; Li, Zhang-Wan; Chen, Cong; Wang, Yan-Ping

    2008-02-01

    The objective of this study was to develop a method for the determination of isorhamnetin in Hippophae rhamnoides Linn from West Sichuan plateau using near infrared diffuse reflectance spectroscopy. Applying the method of mixing with SiO2, the near infrared spectra (NIS) with the range of 12 000-4 000 cm(-1) were recorded for the Hippophae rhamnoides Linn containing isorhamnetin with the content of 0.1%-0.8%. Calibration models were established using the PLS (partial least squares). Different spectra pretreatments methods were compared. The study showed that spectral information can be extracted thoroughly by constant offset elimination (COE) pretreatments method with the correlation coefficient (r2) of 0.739 8, SEC of 0.107 (standard deviation of the calibration sets) and SEP of 0.073 (standard deviation of the prediction sets). The results indicate that near infrared diffuse reflectance spectroscopy is more rapid and convenient than conventional methods.

  14. Structural changes in a polyelectrolyte multilayer assembly investigated by reflection absorption infrared spectroscopy and sum frequency generation spectroscopy.

    Science.gov (United States)

    Kett, Peter J N; Casford, Michael T L; Yang, Amanda Y; Lane, Thomas J; Johal, Malkiat S; Davies, Paul B

    2009-02-12

    The structure of polyelectrolyte multilayer films adsorbed onto either a per-protonated or per-deuterated 11-mercaptoundecanoic acid (h-MUA/d-MUA) self assembled monolayer (SAM) on gold was investigated in air using two surface vibrational spectroscopy techniques, namely, reflection absorption infrared spectroscopy (RAIRS) and sum frequency generation (SFG) spectroscopy. Determination of film masses and dissipation values were made using a quartz crystal microbalance with dissipation monitoring (QCM-D). The films, containing alternating layers of the polyanion poly[1-[4-(3-carboxy-4-hydroxyphenylazo) benzenesulfonamido]-1,2-ethanediyl, sodium salt] (PAZO) and the polycation poly(ethylenimine) (PEI) built on the MUA SAM, were formed using the layer-by-layer electrostatic self-assembly method. The SFG spectrum of the SAM itself comprised strong methylene resonances, indicating the presence of gauche defects in the alkyl chains of the acid. The RAIRS spectrum of the SAM also contained strong methylene bands, indicating a degree of orientation of the methylene groups parallel to the surface normal. Changes in the SFG and RAIRS spectra when a PEI layer was adsorbed on the MUA monolayer showed that the expected electrostatic interaction between the polymer and the SAM, probably involving interpenetration of the PEI into the MUA monolayer, caused a straightening of the alkyl chains of the MUA and, consequently, a decrease in the number of gauche defects. When a layer of PAZO was subsequently deposited on the MUA/PEI film, further spectral changes occurred that can be explained by the formation of a complex PEI/PAZO interpenetrated layer. A per-deuterated MUA SAM was used to determine the relative contributions from the adsorbed polyelectrolytes and the MUA monolayer to the RAIRS and SFG spectra. Spectroscopic and adsorbed mass measurements combined showed that as further bilayers were constructed the interpenetration of PAZO into preadsorbed PEI layers was repeated, up to

  15. Rapid estimation of nutritional elements on citrus leaves by near infrared reflectance spectroscopy

    Directory of Open Access Journals (Sweden)

    Luis eGálvez Sola

    2015-07-01

    Full Text Available Sufficient nutrient application is one of the most important factors in producing quality citrus fruits. One of the main guides in planning citrus fertilizer programs is by directly monitoring the plant nutrient content. However, this requires analysis of a large number of leaf samples using expensive and time-consuming chemical techniques. Over the last five years, it has been demonstrated that it is possible to quantitatively estimate certain nutritional elements in citrus leaves by using the spectral reflectance values, obtained by using near infrared spectroscopy (NIRS. This technique is rapid, non-destructive, cost-effective and environmentally-friendly. Therefore, the estimation of macro and micronutrients in citrus leaves by this method would be beneficial in identifying the mineral status of the trees. However, to be used effectively NIRS must be evaluated against the standard techniques across different cultivars. In this study, NIRS spectral analysis, and subsequent nutrient estimations for N, K, Ca, Mg, B, Fe, Cu, Mn and Zn content, were performed using 217 leaf samples from different citrus trees species. Partial least square regression and different pre-processing signal treatments were used to generate the best estimation against the current best practice techniques. It was verified a high proficiency in the estimation of N (r=0.99 and Ca (r=0.98 as well as achieving acceptable estimation for K, Mg, Fe and Zn. However, no successful calibrations were obtained for the estimation of B, Cu and Mn.

  16. Attenuated total reflectance Fourier transform infrared spectroscopy method to differentiate between normal and cancerous breast cells.

    Science.gov (United States)

    Lane, Randy; See, Seong S

    2012-09-01

    Attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) is used to find the structural differences between cancerous breast cells (MCF-7 line) and normal breast cells (MCF-12F line). Gold nanoparticles were prepared and the hydrodynamic diameter of the gold nanoparticles found to be 38.45 nm. The Gold nanoparticles were exposed to both MCF-7 and MCF-12F cells from lower to higher concentrations. Spectroscopic studies founds nanoparticles were within the cells, and increasing the nanoparticles concentration inside the cells also resulted in sharper IR peaks as a result of localized surface Plasmon resonance. Asymmetric and symmetric stretching and bending vibrations between phosphate, COO-, CH2 groups were found to give negative shifts in wavenumbers and a decrease in peak intensities when going from noncancerous to cancerous cells. Cellular proteins produced peak assignments at the 1542 and 1644 cm(-1) wavenumbers which were attributed to the amide I and amide II bands of the polypeptide bond of proteins. Significant changes were found in the peak intensities between the cell lines in the spectrum range from 2854-2956 cm(-1). Results show that the concentration range of gold nanoparticles used in this research showed no significant changes in cell viability in either cell line. Therefore, we believe ATR-FTIR and gold nanotechnology can be at the forefront of cancer diagnosis for some time to come.

  17. Detection of canine skin and subcutaneous tumors by visible and near-infrared diffuse reflectance spectroscopy

    Science.gov (United States)

    Cugmas, Blaž; Plavec, Tanja; Bregar, Maksimilijan; Naglič, Peter; Pernuš, Franjo; Likar, Boštjan; Bürmen, Miran

    2015-03-01

    Cancer is the main cause of canine morbidity and mortality. The existing evaluation of tumors requires an experienced veterinarian and usually includes invasive procedures (e.g., fine-needle aspiration) that can be unpleasant for the dog and the owner. We investigate visible and near-infrared diffuse reflectance spectroscopy (DRS) as a noninvasive optical technique for evaluation and detection of canine skin and subcutaneous tumors ex vivo and in vivo. The optical properties of tumors and skin were calculated in a spectrally constrained manner, using a lookup table-based inverse model. The obtained optical properties were analyzed and compared among different tumor groups. The calculated parameters of the absorption and reduced scattering coefficients were subsequently used for detection of malignant skin and subcutaneous tumors. The detection sensitivity and specificity of malignant tumors ex vivo were 90.0% and 73.5%, respectively, while corresponding detection sensitivity and specificity of malignant tumors in vivo were 88.4% and 54.6%, respectively. The obtained results show that the DRS is a promising noninvasive optical technique for detection and classification of malignant and benign canine skin and subcutaneous tumors. The method should be further investigated on tumors with common origin.

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

    Science.gov (United States)

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

    2016-07-01

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

  19. [Attenuated Total Reflection Infrared Spectroscopy for Degradation Profile of High Density Polyethylene after Weathering Aging].

    Science.gov (United States)

    Guo, Jun-jun; Yan, Hua; Bao, He-bin; Wang, Xue-mei; Hu, Zhi-de; Yang, Jian-jian

    2015-06-01

    High density polyethylene (HDPE) was widely used as rotational packaging case in the material reserve field. The chemical changes of HDPE, exposed to particular climatic conditions of tropic marine atmosphere for one year-long in Wanning Hainan, were elucidated by the attenuated total reflection infrared spectroscopy (ATR-FTIR). The structural changes were studied qualitatively, mainly from the polymeric chain breaking, branching and oxidation to distinguish the degradation profile. The variations of crystallinity & carbonyl index were also studied quantitatively according to the characteristic peaks intensity & area ratio. Finally, the relationships between structural changes and mechanical properties were investigated. The results showed that the polymeric chain breaking & branching play a leading role before 3 months in the aging progress. Then oxidation phenomena gradually takes place during 3-6 months. The chain branching & oxidation were predominant factors after 6 months. Nine months later, the oxidation was saturated gradually. Furthermore, the aging process is positively correlated to the temperature and irradiation. After 12 months aging, the carbonyl index increased by 112 times and crystallinity was 10% higher than before. The tensile/bending modulus deceased faster than tensile/bending strength of HDPE. The linear degree of tensile modulus and carbonyl index was 0.97. The degree of linearity of tensile strength and crystallinity calculated by feature bands (720-730 cm(-1)) was 0.96. It showed that the mechanical properties of HDPE can be speculated from the structural changes by ATR-FTIR.

  20. [Characterization of oxidation on pyrite by in situ attenuated total reflection-Fourier transform infrared spectroscopy].

    Science.gov (United States)

    Zhang, Ping; Chen, Yong-Heng; Liu, Juan; Wang, Chun-Lin

    2008-11-01

    Pyrite is one of common natural minerals in the environment, which is easily oxidated and is the main source of acidity mine drainage (AMD). The study on the oxidation of pyrite is helpful to comprehend the mechanism of its pollution. In the present paper, the oxidation of pyrite under the condition of air and water was respectively investigated by the attenuated total reflection-Fourier transform infrared spectroscopy (ATR-FTIR) through the designing experiment on the formation of carbon dioxide by the reaction of carbonate in pyrite with sulfuric acid formed by the oxidation of pyrite. The CO2 measurement by in situ ATR indicated that the oxidation rate of pyrite both in the air and in water both reduced by time and the latter reduced more obviously than the former, which indicates that the oxidation rate of pyrite in water is slower than that in the air. In the ATR measurement, the double absorption peaks at 2 350 cm(-1) that indicates CO2 have high selectivity, and permits the in situ analysis.

  1. Determination of Protein and Starch Content in Whole Maize Kernel by Near Infrared Reflectance Spectroscopy

    Institute of Scientific and Technical Information of China (English)

    WEI Liang-ming; YAN Yan-lu; DAI Jing-rui

    2004-01-01

    Using 128 bulk-kernel samples of inbred lines and hybrids,a study was conducted to investigate the feasibility and method of measuring protein and starch contents in intact seeds of maize by near infrared reflectance spectroscopy(NIRS).The chemometric algorithms of partial least square(PLS)regression was used.The results indicated that the calibration models developed by the spectral data pretreatment of first derivative+multivariate scattering correction within the spectral region of 10 000-4 000 cm-1,and first derivative + straight line subtraction in 9 000-4 000 cm-1 were the best for protein and starch,respectively.All these models yielded coefficients of determination of calibration(R2ca1)above 0.97,while R2cv and R2va1 of cross and external validation ranged from 0.92 to 0.95,respectively; however,the root of mean square errors of calibration,cross and external validation(RMSEE,RMSECV and RMSEP)were below l(ranged 0.3-0.7),respectively.This study demonstrated that it is feasible to use NIRS as a rapid,accurate,and none-destructive technique to predict protein and starch contents of whole kernel in the maize quality improvement program.

  2. [Measuring fatty acid concentration in maize grain by near-infrared reflectance spectroscopy].

    Science.gov (United States)

    Yang, Xiao-Hong; Guo, Yu-Qiu; Fu, Yang; Hu, Jie-Yun; Chai, Yu-Chao; Zhang, Yi-Rong; Li, Jian-Sheng

    2009-01-01

    The fatty acid concentrations in maize grain were analyzed with a set of 294 samples including normal inbred lines, high-oil inbred lines and high-oil recombinant inbred lines (RIL). The method of partial least squares (PLS) regression with internal cross validation was employed to develop the measuring models of near-infrared reflectance spectroscopy (NIRS) for concentrations of four major fatty acids, palmitic, stearic, oleic and linoleic acids, as well as oil concentration in maize grain. The NIRS models were accurate for oleic acid, linoleic acid and oil concentrations. The determination coefficients of these models in cross validation were 0.89, 0.88 and 0.91, respectively; the determination coefficients in external validation were 0.86, 0.84 and 0.92, respectively; and the ratio of standard deviation (SD) to root mean square error of validation (RMSEV) in both calibration and external validation sets (RSC(P)) was higher than 2.5. But the models for palmitic and stearic acid concentrations were not accurate enough with determination coefficients in cross validation and external validation lower than 0.80, and RSC(P) lower than 2.5. Further practical validation showed that the predicted results by using NIRS models for oleic acid, linoleic acid and oil concentrations were accurate and reliable, which will be a useful approach to the measurement of a large number of breeding samples during genetic improvement of oil quality and quantity in maize.

  3. Quality evaluation of regional forage resources by means of near infrared reflectance spectroscopy

    Directory of Open Access Journals (Sweden)

    Bruno Ronchi

    2010-01-01

    Full Text Available Quality parameters of grassland and pasture samples collected during a three-year period at two environmentally andgeographically different areas were analysed by Near Infrared Reflectance Spectroscopy (NIRS. Chemical analysis forcrude protein (CP, crude fibre (CF, neutral detergent fibre (NDF, acid detergent fibre (ADF, acid detergent lignin (ADLand crude ash (ASH carried out on two-thirds of the samples were used in calibration processes. The remaining onethirdof the data was used to validate the best calibrations obtained. Samples selection is discussed. Different math pretreatments(derivative, gap, primary smoothing and secondary smoothing, light scattering correction methods and calibrationalgorithms were tested to achieve the better predictive performances. We obtained the best results using differentregression algorithms to correlate spectral information to chemical data. For CP (R2 = 0.94, SEP=1.3, NDF (R2 =0.95, SEP = 2.14 and ADF (R2 = 0.92, SEP=2.06 Multiple Linear Regression (MLR models fit chemical data better thanMean Partial Least Square (MPLS regression. A molecular basis explanation of wavelengths selected was carried out.MPLS models worked well for CF (R2 = 0.93, SEP=1.57, and ASH (R2 = 0.95, SEP=1.17 while poor calibrations wereobtained for ADL using both algorithms. To confirm the reliability of the models developed, uncertainties of predictionswere compared with findings on nutritional variations and animal performances.

  4. Phase transitions of amorphous solid acetone in confined geometry investigated by reflection absorption infrared spectroscopy.

    Science.gov (United States)

    Shin, Sunghwan; Kang, Hani; Kim, Jun Soo; Kang, Heon

    2014-11-26

    We investigated the phase transformations of amorphous solid acetone under confined geometry by preparing acetone films trapped in amorphous solid water (ASW) or CCl4. Reflection absorption infrared spectroscopy (RAIRS) and temperature-programmed desorption (TPD) were used to monitor the phase changes of the acetone sample with increasing temperature. An acetone film trapped in ASW shows an abrupt change in the RAIRS features of the acetone vibrational bands during heating from 80 to 100 K, which indicates the transformation of amorphous solid acetone to a molecularly aligned crystalline phase. Further heating of the sample to 140 K produces an isotropic solid phase, and eventually a fluid phase near 157 K, at which the acetone sample is probably trapped in a pressurized, superheated condition inside the ASW matrix. Inside a CCl4 matrix, amorphous solid acetone crystallizes into a different, isotropic structure at ca. 90 K. We propose that the molecularly aligned crystalline phase formed in ASW is created by heterogeneous nucleation at the acetone-water interface, with resultant crystal growth, whereas the isotropic crystalline phase in CCl4 is formed by homogeneous crystal growth starting from the bulk region of the acetone sample.

  5. Rapid evaluation of the quality of chestnuts using near-infrared reflectance spectroscopy.

    Science.gov (United States)

    Hu, Jiaqi; Ma, Xiaochen; Liu, Lingling; Wu, Yanwen; Ouyang, Jie

    2017-09-15

    Near-infrared (NIR) diffuse reflectance spectroscopy was used to evaluate the quality of fresh chestnuts, which can be affected by mildew, water, and levels of water-soluble sugars. The NIR spectra were determined and then modeling was performed including principal component analysis - discriminant analysis (PCA-DA), soft independent modeling of class analogy (SIMCA), linear discriminant analysis (LDA), and partial least squares (PLS) methods. LDA model was better than PCA-DA model for the discrimination of normal and mildewed chestnuts, and the accuracy rates of calibration and validation were 100% and 96.37%, respectively. Normal and mildewed chestnuts were easily distinguished by the SIMCA classification and showed only 4.7% overlap. A PLS model was established to determine the water and water-soluble sugars in chestnuts. The R(2) of calibration and validation were all higher than 0.9, while the root mean square errors (RMSE) were all lower than 0.05, indicating that the established models were successful. Copyright © 2017 Elsevier Ltd. All rights reserved.

  6. [Study on germination rate of zoysia (Zoysia japonica Steud.) seeds using near infrared reflectance spectroscopy].

    Science.gov (United States)

    Liang, Xiao-Hong; Zhang, Li-Juan; Fan, Bo; Mao, Wen-Hua; Mao, Wen-Hua; Puyang, Xue-Hua; Han, Lie-Bao

    2013-10-01

    With 37 zoysia seed samples with different germination rates ranging from 58.5% to 92%, harvested in different years from 2009 to 2011 and from different locations of China, a model for determining germination rate of zoysia seeds was tried to be built by near infrared reflectance spectroscopy with quantitative partial least squares (QPLS). All the seeds samples were divided into two groups: calibration set (including 28 samples) and validation set (including 9 samples). The results showed that with the spectral range from 6 000 to 7 000 cm(-1) and 6 main components, there was a better fitting between the predictive value and true value. Determination coefficients (R2) of calibration and validation sets are 90.73% and 91.80%, the coefficients of correlation are 0.986 6 and 0.987 2, the standard errors are 9.80 and 9.47, and the average absolute errors are 7.64% and 6.98% respectively. Even with different calibration samples, the models have a high determination coefficient (R2 over building of NIR model for determining 90%), low standard errors (about 10.00) and low absolute errors (about 8.00%). The building of NIR model for determining germination rate of zoysia seeds could promote the application of high quality seeds in production.

  7. Quantitative Analysis of Berberine in Processed Coptis by Near-Infrared Diffuse Reflectance Spectroscopy

    Institute of Scientific and Technical Information of China (English)

    ZHANG Yong; XIE Yun-fei; SONG Feng-rui; LIU Zhi-qiang; CONG Qian; ZHAO Bing

    2008-01-01

    The near-infrared(NIR) diffuse reflectance spectroscopy was used to study the content of Berberine in the processed Coptis.The allocated proportions of Coptis to ginger,yellow liquor or Evodia rutaecarpa changed according to the results of orthogonal design as well as the temperature.For as withdrawing the full and effective information from the spectral data as possible,the spectral data was preprocessed through first derivative and muitiplicative scatter correction(MSC) according to the optimization results of different preprocessing methods.Firstly,the model was established by partial least squares(PLS); the coefficient of determination(R2) of the prediction was 0.839,the root mean squared error of prediction(RMSEP) was 0.1422,and the mean relative error(RME) was 0.0276.Secondly,for reducing the dimension and removing noise,the spectral variables were highly effectively compressed via the wavelet transformation(WT) technology and the Haar wavelet was selected to decompose the spectral signals.After the wavelet coefficients from WT were input into the artificial neural network(ANN) instead of the spectra signal,the quantitative analysis model of Berberine in processed Coptis was established.The R2 of the model was 0.9153,the RMSEP was 0.0444,and the RME was 0.0091.The values of appraisal index,namely R2,RMSECV,and RME,indicate that the generalization ability and prediction precision of ANN are superior to those of PLS.The overall results show that NIR spectroscopy combined with ANN can be efficiently utilized for the rapid and accurate analysis of routine chemical compositions in Coptis.Accordingly,the result can provide technical support for the further analysis of Berberine and other components in processed Coptis.Simultaneously,the research can also offer the foundation of quantitative analysis of other NIR application.

  8. Near infrared reflectance spectroscopy for the fast identification of PVC-based films.

    Science.gov (United States)

    Laasonen, M; Rantanen, J; Harmia-Pulkkinen, T; Michiels, E; Hiltunen, R; Räsänen, M; Vuorela, H

    2001-07-01

    Near infrared (NIR) reflectance spectroscopy was used to develop a non-destructive and rapid qualitative method for the analysis of plastic films used by the pharmaceutical industry for blistering. Three types of films were investigated: 250 microm PVC [poly(vinyl chloride)] films, 250 microm PVC films coated with 40 g m(-2) of PVDC [poly(vinylidene dichloride)] and 250 microm PVC films coated with 5 g m(-2) of TE (Thermoelast) and 90 g m(-2) of PVDC. Three analyses were carried out using different pre-treatment options and a PLS (partial least squares) algorithm. Each analysis was aimed at identifying one type of film and rejecting all types of false sample (different thickness, colour or layer). True and false samples from four plastics manufacturers were included in the calibration sets in order to obtain robust methods that were suitable regardless of the supplier. Specificity was demonstrated by testing validation sets against the methods. The tests showed 0% of type I (false negative identification) and 1% of type II errors (false positive identification) for the PVC method, 13 and 3%, respectively, for the PVC-PVDC method and no error for the PVC-TE-PVDC method. Type II errors, mostly due to the slight sensitivity of the methods to film thickness, are easily corrected by simple thickness measurements. This study demonstrates that NIR spectroscopy is an excellent tool for the identification of PVC-based films. The three methods can be used by the pharmaceutical industry or plastics manufacturers for the quality control of films used in blister packaging.

  9. [Determination of protein and gossypol content in cotton kernel powder with near infrared reflectance spectroscopy].

    Science.gov (United States)

    Qin, Li; Shen, Xiao-Jia; Chen, Jin-Hong; Zhu, Shui-Jin

    2010-03-01

    Near-infrared reflectance spectroscopy (NIRS) was used as a rapid and nondestructive method to determine the protein content and gossypol content in cotton kernel powder samples, using 49 upland cotton (Gossypium hirsutum L.) germplasms and 188 recombinant inbred lines (RILs). The cottonseed samples harvested from the upland cotton germplasms and RILs grown in different cotton growing regions in different years were analyzed chemically for protein and gossypol contents, as well as scanned in the reflectance mode of a scanning monochromator. Using ISI software for scanning and data analysis, protein and gossypol calibration equations were obtained with a standard normal variate + detrending scatter correction and a 2, 4, 4, 1 math treatment and modified partial least square (MPLS) as the regression method. The protein content calibration results revealed that the multiple correlation coefficients (RSQ) and statistic 1--variance ratio (1-VR) for the determination of protein content in cottonseed kernels were 0.933 and 0.929, respectively, and its standard error of calibration (SEC) and standard error of cross validation (SECV) were 0.623 and 0.638, respectively. As the calibration equations were judged by the calibration RSQ (or 1-VR) and SEC (or SECV), the results indicated that NIRS is comparable to chemical methods in both accuracy and prediction and is reliable in the determination of protein content in cottonseed kernels. However, the RSQ, SEC, 1-VR and SECV for gossypol content determination of NIRS were 0.836, 0.811, 0.074 and 0.079, respectively. Although it was weaker than that of protein content, the NIRS method is still good enough for the determination and prediction of the gossypol content in cottonseed kernels. Therefore, NIRS models were successfully developed for protein content and gossypol content analysis of cotton kernel powder sample in the present study and they could be introduced into the cotton germplasm evaluation and breeding program for

  10. Analysis of total oil and fatty acids composition by near infrared reflectance spectroscopy in edible nuts

    Science.gov (United States)

    Kandala, Chari V.; Sundaram, Jaya

    2014-10-01

    Near Infrared (NIR) Reflectance spectroscopy has established itself as an important tool in quantifying water and oil present in various food materials. It is rapid and nondestructive, easier to use, and does not require processing the samples with corrosive chemicals that would render them non-edible. Earlier, the samples had to be ground into powder form before making any measurements. With the development of new soft ware packages, NIR techniques could now be used in the analysis of intact grain and nuts. While most of the commercial instruments presently available work well with small grain size materials such as wheat and corn, the method present here is suitable for large kernel size products such as shelled or in-shell peanuts. Absorbance spectra were collected from 400 nm to 2500 nm using a NIR instrument. Average values of total oil contents (TOC) of peanut samples were determined by standard extraction methods, and fatty acids were determined using gas chromatography. Partial least square (PLS) analysis was performed on the calibration set of absorption spectra, and models were developed for prediction of total oil and fatty acids. The best model was selected based on the coefficient of determination (R2), Standard error of prediction (SEP) and residual percent deviation (RPD) values. Peanut samples analyzed showed RPD values greater than 5.0 for both absorbance and reflectance models and thus could be used for quality control and analysis. Ability to rapidly and nondestructively measure the TOC, and analyze the fatty acid composition, will be immensely useful in peanut varietal improvement as well as in the grading process of grain and nuts.

  11. Application of infrared reflection and Raman spectroscopy for quantitative determination of fat in potato chips

    Science.gov (United States)

    Mazurek, Sylwester; Szostak, Roman; Kita, Agnieszka

    2016-12-01

    Potato chips are important products in the snack industry. The most significant parameter monitored during their quality control process is fat content. The Soxhlet method, which is applied for this purpose, is time consuming and expensive. We demonstrate that both infrared and Raman spectroscopy can effectively replace the extraction method. Raman, mid-infrared (MIR) and near-infrared (NIR) spectra of the homogenised laboratory-prepared chips were recorded. On the basis of obtained spectra, partial least squares (PLS) calibration models were constructed. They were characterised by the values of relative standard errors of prediction (RSEP) in the 1.0-1.9% range for both calibration and validation data sets. Using the developed models, six commercial products were successfully quantified with recovery in the 98.5-102.3% range against the AOAC extraction method. The proposed method for fat quantification in potato chips based on Raman spectroscopy can be easily adopted for on-line product analysis.

  12. Nutritional evaluation of commercial dry dog foods by near infrared reflectance spectroscopy.

    Science.gov (United States)

    Alomar, D; Hodgkinson, S; Abarzúa, D; Fuchslocher, R; Alvarado, C; Rosales, E

    2006-06-01

    Near infrared reflectance spectroscopy (NIRS) was used to predict the nutritional value of dog foods sold in Chile. Fifty-nine dry foods for adult and growing dogs were collected, ground and scanned across the visible/NIR range and subsequently analysed for dry matter (DM), crude protein (CP), crude fibre (CF), total fat, linoleic acid, gross energy (GE), estimated metabolizable energy (ME) and several amino acids and minerals. Calibration equations were developed by modified partial least squares regression, and tested by cross-validation. Standard error of cross validation (SE(CV)) and coefficient of determination of cross validation (SE(CV)) were used to select best equations. Equations with good predicting accuracy were obtained for DM, CF, CP, GE and fat. Corresponding values for and SE(CV) were 0.96 and 1.7 g/kg, 0.91 and 3.1 g/kg, 0.99 and 5.0 g/kg, 0.93 and 0.26 MJ/kg, 0.89 and 12.4 g/kg. Several amino acids were also well predicted, such as arginine, leucine, isoleucine, phenylalanine-tyrosine (combined), threonine and valine, with values for and SE(CV) (g/kg) of 0.89 and 0.9, 0.94 and 1.3, 0.91 and 0.5, 0.95 and 0.9, 0.91 and 0.5, 0.93 and 0.5. Intermediate values, appropriate for ranking purposes, were obtained for ME, histidine, lysine and methionine-cysteine. Tryptophan, minerals or linoleic acid were not acceptably predicted, irrespective of the mathematical treatment applied. It is concluded that NIR can be successfully used to predict important nutritional characteristics of commercial dog foods.

  13. Suitability of faecal near-infrared reflectance spectroscopy (NIRS) predictions for estimating gross calorific value

    Energy Technology Data Exchange (ETDEWEB)

    De la Roza-Delgado, B.; Modroño, S.; Vicente, F.; Martínez-Fernández, A.; Soldado, A.

    2015-07-01

    A total of 220 faecal pig and poultry samples, collected from different experimental trials were employed with the aim to demonstrate the suitability of Near Infrared Reflectance Spectroscopy (NIRS) technology for estimation of gross calorific value on faeces as output products in energy balances studies. NIR spectra from dried and grounded faeces samples were analyzed using a Foss NIRSystem 6500 instrument, scanning over the wavelength range 400-2500 nm. Validation studies for quantitative analytical models were carried out to estimate the relevance of method performance associated to reference values to obtain an appropriate, accuracy and precision. The results for prediction of gross calorific value (GCV) of NIRS calibrations obtained for individual species showed high correlation coefficients comparing chemical analysis and NIRS predictions, ranged from 0.92 to 0.97 for poultry and pig. For external validation, the ratio between the standard error of cross validation (SECV) and the standard error of prediction (SEP) varied between 0.73 and 0.86 for poultry and pig respectively, indicating a sufficiently precision of calibrations. In addition a global model to estimate GCV in both species was developed and externally validated. It showed correlation coefficients of 0.99 for calibration, 0.98 for cross-validation and 0.97 for external validation. Finally, relative uncertainty was calculated for NIRS developed prediction models with the final value when applying individual NIRS species model of 1.3% and 1.5% for NIRS global prediction. This study suggests that NIRS is a suitable and accurate method for the determination of GCV in faeces, decreasing cost, timeless and for convenient handling of unpleasant samples.. (Author)

  14. Assessing spatial variability of soil petroleum contamination using visible near-infrared diffuse reflectance spectroscopy.

    Science.gov (United States)

    Chakraborty, Somsubhra; Weindorf, David C; Zhu, Yuanda; Li, Bin; Morgan, Cristine L S; Ge, Yufeng; Galbraith, John

    2012-11-01

    Visible near-infrared (VisNIR) diffuse reflectance spectroscopy (DRS) is a rapid, non-destructive method for sensing the presence and amount of total petroleum hydrocarbon (TPH) contamination in soil. This study demonstrates the feasibility of VisNIR DRS to be used in the field to proximally sense and then map the areal extent of TPH contamination in soil. More specifically, we evaluated whether a combination of two methods, penalized spline regression and geostatistics could provide an efficient approach to assess spatial variability of soil TPH using VisNIR DRS data from soils collected from an 80 ha crude oil spill in central Louisiana, USA. Initially, a penalized spline model was calibrated to predict TPH contamination in soil by combining lab TPH values of 46 contaminated and uncontaminated soil samples and the first-derivative of VisNIR reflectance spectra of these samples. The r(2), RMSE, and bias of the calibrated penalized spline model were 0.81, 0.289 log(10) mg kg(-1), and 0.010 log(10) mg kg(-1), respectively. Subsequently, the penalized spline model was used to predict soil TPH content for 128 soil samples collected over the 80 ha study site. When assessed with a randomly chosen validation subset (n = 10) from the 128 samples, the penalized spline model performed satisfactorily (r(2) = 0.70; residual prediction deviation = 2.0). The same validation subset was used to assess point kriging interpolation after the remaining 118 predictions were used to produce an experimental semivariogram and map. The experimental semivariogram was fitted with an exponential model which revealed strong spatial dependence among soil TPH [r(2) = 0.76, nugget = 0.001 (log(10) mg kg(-1))(2), and sill 1.044 (log(10) mg kg(-1))(2)]. Kriging interpolation adequately interpolated TPH with r(2) and RMSE values of 0.88 and 0.312 log(10) mg kg(-1), respectively. Furthermore, in the kriged map, TPH distribution matched with the expected TPH variability of the study site. Since the

  15. Prediction of laboratory and in situ protein fractions in legume and grass silages using near-infrared reflectance spectroscopy.

    Science.gov (United States)

    Hoffman, P C; Brehm, N M; Bauman, L M; Peters, J B; Undersander, D J

    1999-04-01

    Legume and grass silage samples (n = 121) were collected from commercial forage testing laboratories (trial 1). Samples were dried at 55 degrees C for 48 h, ground, scanned on a near-infrared reflectance spectrophotometer, and analyzed for crude protein (CP), soluble CP, acid detergent fiber (ADF) CP, and neutral detergent fiber (NDF) CP by wet chemistry methods. Sixty samples were selected for calibration development, and the remaining samples were used for equation validation. Near-infrared reflectance spectroscopy accurately predicted the CP content of the silages (R2 = 0.96), but prediction of soluble CP, ADF CP, and NDF CP was markedly less accurate. The coefficients of determination and standard errors of calibration for CP, ADF CP, NDF CP (percentage of DM), and soluble CP (percentage of CP) were as follows (0.96 and 0.80, 0.77 and 0.24, 0.72 and 0.71, and 0.82 and 4.40). In a second study, legume and grass silage samples (n = 32) were dried at 55 degrees C and ground (2 mm). Duplicate dacron bags containing 5 g of silage were incubated in the ventral rumen of three ruminally cannulated cows for 0, 3, 6, 12, 24, 48, and 72 h. In situ protein fractions, including rapidly degraded protein, slowly degraded protein, undegradable protein, degradation rate, and rumen-undegradable protein, were determined. Original samples were reground (1 mm) and scanned. Previously defined near-infrared spectroscopy calibration procedures were conducted. Coefficients of determination for in situ CP fractions were R2 > 0.92 with the exception of degradation rate (R2 = 0.87). Data suggest that in situ protein fractions are better predicted by near-infrared reflectance spectroscopy than by laboratory protein fractions.

  16. In-line determination of the conversion in acrylate coatings after UV curing using near-infrared reflection spectroscopy

    Science.gov (United States)

    Scherzer, Tom; Müller, Sabine; Mehnert, Reiner; Volland, Arne; Lucht, Hartmut

    2005-07-01

    Near-infrared (NIR) reflection spectroscopy was used to determine the conversion of acrylic double bonds after UV photopolymerization. Quantitative analysis of the spectra was performed with chemometric methods using FTIR spectroscopy for calibration. Moreover, it was shown that the calibration of the PLS algorithm can also be performed directly to specific properties of the coatings such as their hardness which responds extremely sensitively even to small changes of the conversion. In-line monitoring of the conversion by NIR spectroscopy was carried out for acrylate coatings with a thickness of some micrometers applied to polymer foils and panels and for thick layers of UV-curable adhesives on the basis of acrylic hot-melts. The effect of changes of the irradiation dose, the emission spectrum of the UV source and other parameters on the conversion was studied.

  17. Visible and near-infrared reflectance spectroscopy of planetary analog materials. Experimental facility at Laboratoire de Planetologie de Grenoble.

    Science.gov (United States)

    Pommerol, A.; Brissaud, O.; Schmitt, B.; Quirico, E.; Doute, S.

    2007-08-01

    We have developed an original experimental facility designed to measure the bidirectional reflectance spectra of planetary analog materials. These measurements are helpful to interpret the observations of the spectrometers on board space probes in orbit around various Solar System bodies. The central part of the facility is the LPG spectrogonio- radiometer (Brissaud et al., 2004). This instrument provides measurements of samples BRDF (Bidirectional Reflectance Distribution Function) with high photometric and spectrometric accuracy in the spectral range of visible and near-infrared (0.3 - 4.8 microns). Measurements can be made at any value of incidence and emergence angle up to 80°. Azimuth angle is allowed to vary between 0 and 180°. The instrument was recently installed in a cold room allowing ambient temperatures as low as -20°C. This makes possible the measurements on different kinds of water ice samples (slab ice, frost, snow...) and mixtures of minerals and water ice with unprecedented accuracy. We also have designed and built a simulation chamber to measure spectra of samples (water ice and/or minerals) under an atmosphere with perfectly controlled temperature, pressure and composition. The main objective of this last improvement is the study of water exchange between planetary regolith analogs and atmosphere (adsorption/ desorption, condensation/sublimation). Experimental results will mainly apply to Martian water cycle and hydrated mineralogy. This simulation chamber also provides an efficient way to obtain bidirectional reflectance spectra of dry materials (removal of adsorbed water) with implications for planetary bodies without atmospheric or surface water (Titan, asteroids...). The reflectance spectroscopy facility is part of a large panel of instruments and techniques available at Laboratoire de Planetologie de Grenoble that provide complementary measurements on the same samples: infrared transmission spectroscopy of thin ice films, thick liquid and

  18. Characterization of 4H-SiC substrates and epilayers by Fourier transform infrared reflectance spectroscopy

    Institute of Scientific and Technical Information of China (English)

    Dong Lin; Wang Zhan-Guo; Sun Guo-Sheng; Zheng Liu; Liu Xing-Fang; Zhang Feng; Yan Guo-Guo; Zhao Wan-Shun; Wang Lei; Li Xi-Guang

    2012-01-01

    The infrared reflectance spectra of both 4H-SiC substrates and epilayers are measured in a wave number range from 400 cm-1 to 4000 cm-1 using a Fourier-transform spectrometer.The thicknesses of the 4H-SiC epilayers and the electrical properties,including the free-carrier concentrations and the mobilities of both the 4H-SiC substrates and the epilayers,are characterized through full line-shape fitting analyses.The correlations of the theoretical spectral profiles with the 4H-SiC electrical properties in the 30 cm-1-4000 cm-1 and 400 cm-1-4000 cm-1 spectral regions are established by introducing a parameter defined as error quadratic sum.It is indicated that their correlations become stronger at a higher carrier concentration and in a wider spectral region (30 cm-1-4000 cm-1).These results suggest that the infrared reflectance technique can be used to accurately determine the thicknesses of the epilayers and the carrier concentrations,and the mobilities of both lightly and heavily doped 4H-SiC wafers.

  19. Hollow optical-fiber based infrared spectroscopy for measurement of blood glucose level by using multi-reflection prism.

    Science.gov (United States)

    Kino, Saiko; Omori, Suguru; Katagiri, Takashi; Matsuura, Yuji

    2016-02-01

    A mid-infrared attenuated total reflection (ATR) spectroscopy system employing hollow optical fibers and a trapezoidal multi-reflection ATR prism has been developed to measure blood glucose levels. Using a multi-reflection prism brought about higher sensitivity, and the flat and wide contact surface of the prism resulted in higher measurement reproducibility. An analysis of in vivo measurements of human inner lip mucosa revealed clear signatures of glucose in the difference spectra between ones taken during the fasting state and ones taken after ingestion of glucose solutions. A calibration plot based on the absorption peak at 1155 cm(-1) that originates from the pyranose ring structure of glucose gave measurement errors less than 20%.

  20. Attenuated Total Reflection Surface-Enhanced Infrared Absorption (ATR SEIRA) Spectroscopy for the Analysis of Fatty Acids on Silver Nanoparticles.

    Science.gov (United States)

    Kato, Yuichi; Kikugawa, Masashi; Sudo, Eiichi

    2017-09-01

    The application of attenuated total reflection surface-enhanced infrared absorption spectroscopy (ATR SEIRA) to the analysis of fatty acids on silver nanoparticles was investigated. Attenuated total reflection measurements using four types of internal reflection elements (IREs)-zinc selenide, diamond, silicon, and germanium-were performed for silver nanoparticles modified with fatty acids, and germanium IRE was shown to be suitable for the analysis of silver nanoparticles, even when the sample had a high refractive index. Fatty acids coating the silver nanoparticles could be directly identified by SEIRA enhancement, because both symmetric carboxylate stretching vibration and methylene wagging vibration were strongly detected. Furthermore, the peak positions for methylene wagging vibration differed depending on the carbon number of the fatty acid, so that information from the ATR SEIRA spectra makes it possible to identify substances coating silver nanoparticles. Therefore, ATR SEIRA would appear to have significant potential as a technique for the identification of substances coated on metal nanoparticle surfaces.

  1. Resin characterization in cured graphite fiber reinforced composites using diffuse reflectance-FTIR. [Fourier transform infrared spectroscopy

    Science.gov (United States)

    Young, P. R.; Stein, B. A.; Chang, A. C.

    1983-01-01

    The feasibility of using diffuse reflectance in combination with Fourier transform infrared spectroscopy to obtain information on cured graphite fiber reinforced polymeric matrix resin composites was investigated. Several graphite/epoxy, polysulfone, and polyimide composites exposed to thermal or radiation environments were examined. An experimental polyimide-sulfone adhesive tape was also studied during processing. In each case, significant changes in resin molecular structure was observed due to environmental exposure. These changes in molecular structure were correlated with previously observed changes in material properties providing new insights into material behavior.

  2. Selection of representative calibration sample sets for near-infrared reflectance spectroscopy to predict nitrogen concentration in grasses

    DEFF Research Database (Denmark)

    Shetty, Nisha; Rinnan, Åsmund; Gislum, René

    2012-01-01

    The effect of using representative calibration sets with fewer samples was explored and discussed. The data set consisted of near-infrared reflectance (NIR) spectra of grass samples. The grass samples were taken from different years covering a wide range of species and cultivars. Partial least...... squares regression (PLSR), a chemometric method, has been applied on NIR spectroscopy data for the determination of the nitrogen (N) concentration in these grass samples. The sample selection method based on NIR spectral data proposed by Puchwein and the CADEX (computer aided design of experiments...

  3. Soil profile organic carbon prediction with Visible Near Infrared Reflec-tance spectroscopy based on a national database

    DEFF Research Database (Denmark)

    Deng, Fan; Knadel, Maria; Peng, Yi

    (ele-vation, slope, profile curvature). All the soil profile cores were taken by a 1 m long hydraulic auger with plastic liners inside. A Labspec 5100 equipped with a contact probe was used to acquire spectra at (350-2500 nm) in each 5 cm depth interval. The results show that after the removal......This study focuses on the application of the Danish national soil Visible Near Infrared Re-flectance spectroscopy (NIRs) database for predicting SOC in a field. The Conditioned Latin hypercube sam-pling (cLHS) method was used for the selection of 120 soil profiles based on DualEM21s and DEM data...

  4. Cure characterization of an unsaturated polyester resin using near-infrared, fluorescence and UV/visible reflection spectroscopies

    Science.gov (United States)

    Grunden, Bradley Lyn

    This dissertation seeks to characterize the cure reaction of an unsaturated polyester resin using near-infrared, fluorescence and UV/Visible reflection spectroscopies. The results will provide a foundation for developing fiber-optic in-situ cure monitoring techniques based on near-infrared, fluorescence, and UV/Visible reflection spectroscopies for an unsaturated polyester resin system. Near-infrared spectra of the unsaturated polyester resin during cure showed a decrease in absorption at 1629, 2087, 2117, and 2227 nm. Model compounds representing the reactants and products of the cure reaction were characterized, and assignment of peaks in the NIR were made. Conversion of styrene and vinylene, determined from NIR measurements, were compared with values obtained using conventional FTIR measurements. Discrepancies between conversion values determined from NIR and FTIR measurements were attributed to a difference in sample sizes used for measurement. Using a microgel based reaction mechanism, the effects of temperature on the conversion of styrene and vinylene was discussed. A strong fluorescence emission was found during cure of the unsaturated polyester resin. As the reaction proceeded, the emission intensity at 306 nm increased. Model compound studies confirmed that the unsaturated polyester vinylene component exhibits negligible fluorescence when excited at 250 nm. The fluorescence emission at 306 nm was attributed to a reduced self-quenching effect of styrene monomer. In-situ fluorescence characterization of the cure reaction was also attempted. Fiber-optic fluorescence measurements taken in-situ at 75°C were found to be higher than those taken by fiber-optics at room temperature, indicating a temperature effect on the fluorescence emission. These results may be a consequence of the static quenching behavior of styrene monomer. UV/Visible reflection spectra of styrene showed a decrease in the % Reflectance at 255 nm with reaction time. This decrease was

  5. Low-temperature and low atmospheric pressure infrared reflectance spectroscopy of Mars soil analog materials

    Science.gov (United States)

    Bishop, Janice L.; Pieters, Carle M.

    1995-01-01

    Infrared reflectance spectra of carefully selected Mars soil analog materials have been measured under low atmospheric pressures and temperatures. Chemically altered montmorillonites containing ferrihydrite and hydrated ferric sulfate complexes are examined, as well as synthetic ferrihydrite and a palagonitic soil from Haleakala, Maui. Reflectance spectra of these analog materials exhibit subtle visible to near-infrared features, which are indicative of nanophase ferric oxides or oxyhydroxides and are similar to features observed in the spectra of the bright regions of Mars. Infrared reflectance spectra of these analogs include hydration features due to structural OH, bound H2O, and adsorbed H2O. The spectral character of these hydration features is highly dependent on the sample environment and on the nature of the H2O/OH in the analogs. The behavior of the hydration features near 1.9 micron, 2.2 micron, 2.7 micron, 3 micron, and 6 microns are reported here in spectra measured under a Marslike atmospheric environment. In spectra of these analogs measured under dry Earth atmospheric conditions the 1.9-micron band depth is 8-17%; this band is much stronger under moist conditions. Under Marslike atmospheric conditions the 1.9-micron feature is broad and barely discernible (1-3% band depth) in spectra of the ferrihydrite and palagonitic soil samples. In comparable spectra of the ferric sulfate-bearing montmorillonite the 1.9-micron feature is also broad, but stronger (6% band depth). In the low atmospheric pressure and temperature spectra of the ferrihydrite-bearing montmorillonite this feature is sharper than the other analogs and relatively stronger (6% band depth). Although the intensity of the 3-micron band is weaker in spectra of each of the analogs when measured under Marslike conditions, the 3-micron band remains a dominant feature and is especially broad in spectra of the ferrihydrite and palagonitic soil. The structural OH features observed in these materials

  6. Quantification of SOC and Clay Content Using Visible Near-Infrared Reflectance–Mid-Infrared Reflectance Spectroscopy With Jack-Knifing Partial Least Squares Regression

    DEFF Research Database (Denmark)

    Peng, Yi; Knadel, Maria; Gislum, René;

    2014-01-01

    A total of 125 soil samples were collected from a Danish field varying in soil texture from sandy to loamy. Visible near-infrared reflectance (Vis-NIR) and mid-infrared reflectance (MIR) spectroscopy combined with chemometric methods were used to predict soil organic carbon (SOC) and clay contents....... The main objective of this study was to find the best model for predicting SOC and clay content in the sampled field using Vis-NIR, MIR, and the combination of Vis-NIR and MIR and using different model development techniques. The secondary objectives were (i) to use iterations of calculation to find...... the optimal number of replicates for MIR measurements based on the root mean square error of cross validation (RMSECV) and (ii) to apply partial least squares regression in combination with jackknifing (JK) to identify the most important part of spectral variables and the best model for predicting SOC...

  7. Infrared complex refractive index measurements and simulated reflection mode infrared absorption spectroscopy of shock-compressed polymer thin films.

    Science.gov (United States)

    Moore, D S; McGrane, S D; Funk, D J

    2004-05-01

    Thin film interference effects complicate the interpretation of reflection-mode infrared absorption spectra obtained in shock-compressed thin film materials and must be carefully accounted for in any analysis attempting to unravel shock-induced energy transfer or reactivity. We have calculated such effects for spectrally simple model systems and also, to the extent possible, for real systems such as polymethylmethacrylate (PMMA) and nitrocellulose (NC). We have utilized angle-dependent infrared (IR) reflectometry to obtain the ambient spectral complex index for PMMA and NC for use in the calculations and to interpret experiments. A number of counter-intuitive spectral effects are observed versus film thickness and during uniaxial shock compression: absorption band shifts, changes of shape, and changes in both absolute and relative peak intensities. The film thickness effects can be predicted by thin film interference alone, while additional assumptions are required to predict the effects due to shock compression. Since it is very difficult to obtain the complex index in the shock state, we made very simple assumptions regarding the change in vibrational spectra upon shock load-ing. We illustrate general thin film interference effects that could be expected and compare them to experimental results for the antisymmetric NO2 stretch mode of NC.

  8. Determination of main components and anaerobic rumen digestibility of aquatic plants in vitro using near-infrared-reflectance spectroscopy.

    Science.gov (United States)

    Yue, Zheng-Bo; Zhang, Meng-Lin; Sheng, Guo-Ping; Liu, Rong-Hua; Long, Ying; Xiang, Bing-Ren; Wang, Jin; Yu, Han-Qing

    2010-04-01

    A near-infrared-reflectance (NIR) spectroscopy-based method is established to determine the main components of aquatic plants as well as their anaerobic rumen biodegradability. The developed method is more rapid and accurate compared to the conventional chemical analysis and biodegradability tests. Moisture, volatile solid, Klason lignin and ash in entire aquatic plants could be accurately predicted using this method with coefficient of determination (r(2)) values of 0.952, 0.916, 0.939 and 0.950, respectively. In addition, the anaerobic rumen biodegradability of aquatic plants, represented as biogas and methane yields, could also be predicted well. The algorithm of continuous wavelet transform for the NIR spectral data pretreatment is able to greatly enhance the robustness and predictive ability of the NIR spectral analysis. These results indicate that NIR spectroscopy could be used to predict the main components of aquatic plants and their anaerobic biodegradability.

  9. Carbon dioxide adsorption on a ZnO(101[combining macron]0) substrate studied by infrared reflection absorption spectroscopy.

    Science.gov (United States)

    Buchholz, Maria; Weidler, Peter G; Bebensee, Fabian; Nefedov, Alexei; Wöll, Christof

    2014-01-28

    The adsorption of carbon dioxide on the mixed-terminated ZnO(101[combining macron]0) surface of a bulk single crystal was studied by UHV Infrared Reflection Absorption Spectroscopy (IRRAS). In contrast to metals, the classic surface selection rule for IRRAS does not apply to bulk oxide crystals, and hence vibrational bands can also be observed for s-polarized light. Although this fact substantially complicates data interpretation, a careful analysis allows for a direct determination of the adsorbate geometry. Here, we demonstrate the huge potential of IR-spectroscopy for investigations on oxide single crystal surfaces by considering all three components of the incident polarized light separately. We find that the tridentate (surface) carbonate is aligned along the [0001] direction. A comparison to data reported previously for CO2 adsorbed on the surfaces of ZnO nanoparticles provides important insight into the role of defects in the surface chemistry of powder particles.

  10. Modeling research on wheat protein content measurement using near-infrared reflectance spectroscopy and optimized radial basis function neural network

    Directory of Open Access Journals (Sweden)

    Xiaodong Mao

    2014-06-01

    Full Text Available In this study, near-infrared reflectance spectroscopy and radial basis function (RBF neural network algorithm were used to measure the protein content of wheat owing to their nondestructiveness and quick speed as well as better performance compared to the traditional measuring method (semimicro-Kjeldahl in actual practice. To simplify the complex structure of the RBF network caused by the excessive wave points of samples obtained by near-infrared reflectance spectroscopy, we proposed the particle swarm optimization (PSO algorithm to optimize the cluster center in the hidden layers of the RBF neural network. In addition, a series of improvements for the PSO algorithm was also made to deal with its drawbacks in premature convergence and mechanical inertia weight setting. The experimental analysis demonstrated that the improved PSO algorithm greatly reduced the complexity of the network structure and improved the training speed of the RBF network. Meanwhile, the research result also proved the high performance of the model with its root-mean-square error of prediction (RMSEP and prediction correlation coefficient (R at 0.26576 and 0.975, respectively, thereby fulfilling the modern agricultural testing requirements featuring nondestructiveness, real-timing, and abundance in the number of samples.

  11. Water sorption on martian regolith analogs: Thermodynamics and near-infrared reflectance spectroscopy

    Science.gov (United States)

    Pommerol, Antoine; Schmitt, Bernard; Beck, Pierre; Brissaud, Olivier

    2009-11-01

    The near-infrared reflectance spectra of the martian surface present strong absorption features attributed to hydration water present in the regolith. In order to characterize the relationships between this water and atmospheric vapor and decipher the physical state of water molecules in martian regolith analogs, we designed and built an experimental setup to measure near-IR reflectance spectra under martian atmospheric conditions. Six samples were studied that cover part of the diversity of Mars surface mineralogy: a hydrated ferric oxide (ferrihydrite), two igneous samples (volcanic tuff, and dunite sand), and three potential water rich soil materials (Mg-sulfate, smectite powder and a palagonitic soil, the JSC Mars-1 regolith stimulant). Sorption and desorption isotherms were measured at 243 K for water vapor pressure varying from 10 -5 to ˜0.3 mbar (relative humidity: 10 -4 to 75%). These measurements reveal a large diversity of behavior among the sample suite in terms of absolute amount of water adsorbed, shape of the isotherm and hysteresis between the adsorption and desorption branches. Simultaneous in situ spectroscopic observations permit a detailed analysis of the spectral signature of adsorbed water and also point to clear differences between the samples. Ferric (oxy)hydroxides like ferrihydrite or other phases present in palagonitic soils are very strong water adsorbent and may play an important role in the current martian water cycle by allowing large exchange of water between dust-covered regions and atmosphere at diurnal and seasonal scales.

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

    Science.gov (United States)

    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.

  13. Dielectric interlayers for increasing the transparency of metal films for mid-infrared attenuated total reflection spectroscopy.

    Science.gov (United States)

    Reithmeier, Martina; Erbe, Andreas

    2010-11-28

    By depositing a continuous, thin metal film on a substrate coated with a mid-infrared (IR) transparent dielectric film that fulfils the role of an index-matching, anti-reflective coating for the metal, the transparency of the metal in the IR wavelength range can be significantly enhanced. This effect is used to yield enhanced absorption in attenuated total internal reflection infrared (ATR-IR) spectroscopy in the presence of continuous thin metal films. The main limitation of the ATR technique when using continuous metal films is the low transparency of metals, especially for infrared light. Computations and experiments show an enhancement in the absorbance of a sample in contact with the metal at certain wavenumbers when the dielectric interlayer is present. The realisation of the setup is the stratified system consisting of zinc selenide-germanium (~1 μm)-gold (40 nm and 20 nm) using the organic solvent acetonitrile as sample. Enhancement is stronger in s- than in p-polarisation. In s-polarisation, enhancement factors of up to 4 have been observed so far in experiments, but calculations show a route to higher enhancements. In addition to the increased absorption, the absorbance spectra show interference fringes which are due to a mismatch in the real part of the refractive index of the sample in contact with the metal film compared to a reference measurement.

  14. Characterizing and Authenticating Montilla-Moriles PDO Vinegars Using Near Infrared Reflectance Spectroscopy (NIRS) Technology

    Science.gov (United States)

    De la Haba, María-José; Arias, Mar; Ramírez, Pilar; López, María-Isabel; Sánchez, María-Teresa

    2014-01-01

    This study assessed the potential of near infrared (NIR) spectroscopy as a non-destructive method for characterizing Protected Designation of Origin (PDO) “Vinagres de Montilla-Moriles” wine vinegars and for classifying them as a function of the manufacturing process used. Three spectrophotometers were evaluated for this purpose: two monochromator instruments (Foss NIRSystems 6500 SY-I and Foss NIRSystems 6500 SY-II; spectral range 400–2,500 nm in both cases) and a diode-array instrument (Corona 45 VIS/NIR; spectral range 380–1,700 nm). A total of 70 samples were used to predict major chemical quality parameters (total acidity, fixed acidity, volatile acidity, pH, dry extract, ash, acetoin, methanol, total polyphenols, color (tonality and intensity), and alcohol content), and to construct models for the classification of vinegars as a function of the manufacturing method used. The results obtained indicate that this non-invasive technology can be used successfully by the vinegar industry and by PDO regulators for the routine analysis of vinegars in order to authenticate them and to detect potential fraud. Slightly better results were achieved with the two monochromator instruments. The findings also highlight the potential of these NIR instruments for predicting the manufacturing process used, this being of particular value for the industrial authentication of traditional wine vinegars. PMID:24561402

  15. Characterizing and Authenticating Montilla-Moriles PDO Vinegars Using Near Infrared Reflectance Spectroscopy (NIRS Technology

    Directory of Open Access Journals (Sweden)

    María-José De la Haba

    2014-02-01

    Full Text Available This study assessed the potential of near infrared (NIR spectroscopy as a non-destructive method for characterizing Protected Designation of Origin (PDO “Vinagres de Montilla-Moriles” wine vinegars and for classifying them as a function of the manufacturing process used. Three spectrophotometers were evaluated for this purpose: two monochromator instruments (Foss NIRSystems 6500 SY-I and Foss NIRSystems 6500 SY-II; spectral range 400–2,500 nm in both cases and a diode-array instrument (Corona 45 VIS/NIR; spectral range 380–1,700 nm. A total of 70 samples were used to predict major chemical quality parameters (total acidity, fixed acidity, volatile acidity, pH, dry extract, ash, acetoin, methanol, total polyphenols, color (tonality and intensity, and alcohol content, and to construct models for the classification of vinegars as a function of the manufacturing method used. The results obtained indicate that this non-invasive technology can be used successfully by the vinegar industry and by PDO regulators for the routine analysis of vinegars in order to authenticate them and to detect potential fraud. Slightly better results were achieved with the two monochromator instruments. The findings also highlight the potential of these NIR instruments for predicting the manufacturing process used, this being of particular value for the industrial authentication of traditional wine vinegars.

  16. Characterizing and authenticating Montilla-Moriles PDO vinegars using near infrared reflectance spectroscopy (NIRS) technology.

    Science.gov (United States)

    De la Haba, María-José; Arias, Mar; Ramírez, Pilar; López, María-Isabel; Sánchez, María-Teresa

    2014-02-20

    This study assessed the potential of near infrared (NIR) spectroscopy as a non-destructive method for characterizing Protected Designation of Origin (PDO) "Vinagres de Montilla-Moriles" wine vinegars and for classifying them as a function of the manufacturing process used. Three spectrophotometers were evaluated for this purpose: two monochromator instruments (Foss NIRSystems 6500 SY-I and Foss NIRSystems 6500 SY-II; spectral range 400-2,500 nm in both cases) and a diode-array instrument (Corona 45 VIS/NIR; spectral range 380-1,700 nm). A total of 70 samples were used to predict major chemical quality parameters (total acidity, fixed acidity, volatile acidity, pH, dry extract, ash, acetoin, methanol, total polyphenols, color (tonality and intensity), and alcohol content), and to construct models for the classification of vinegars as a function of the manufacturing method used. The results obtained indicate that this non-invasive technology can be used successfully by the vinegar industry and by PDO regulators for the routine analysis of vinegars in order to authenticate them and to detect potential fraud. Slightly better results were achieved with the two monochromator instruments. The findings also highlight the potential of these NIR instruments for predicting the manufacturing process used, this being of particular value for the industrial authentication of traditional wine vinegars.

  17. [Rapid quantitative analysis of hydrocarbon composition of furfural extract oils using attenuated total reflection infrared spectroscopy].

    Science.gov (United States)

    Li, Na; Yuan, Hong-Fu; Hu, Ai-Qin; Liu, Wei; Song, Chun-Feng; Li, Xiao-Yu; Song, Yi-Chang; He, Qi-Jun; Liu, Sha; Xu, Xiao-Xuan

    2014-07-01

    A set of rapid analysis system for hydrocarbon composition of heavy oils was designed using attenuated total reflection FTIR spectrometer and chemometrics to determine the hydrocarbon composition of furfural extract oils. Sixty two extract oil samples were collected and their saturates and aromatics content data were determined according to the standard NB/SH/T0509-2010, then the total contents of resins plus asphaltenes were calculated by the subtraction method in the percentage of weight. Based on the partial least squares (PLS), calibration models for saturates, aromatics, and resin+asphaltene contents were established using attenuated total reflection FTIR spectroscopy, with their SEC, 1.43%, 0.91% and 1.61%, SEP, 1.56%, 1.24% and 1.81%, respectively, meeting the accuracy and repeatability required for the standard. Compared to the present standard method, the efficiency of hydrocarbon composition analysis for furfural extract oils is significantly improved by the new method which is rapid and simple. The system could also be used for other heavy oil analysis, with excellent extension and application foreground.

  18. Mapping of egg yolk and animal skin glue paint binders in Early Renaissance paintings using near infrared reflectance imaging spectroscopy.

    Science.gov (United States)

    Dooley, Kathryn A; Lomax, Suzanne; Zeibel, Jason G; Miliani, Costanza; Ricciardi, Paola; Hoenigswald, Ann; Loew, Murray; Delaney, John K

    2013-09-07

    In situ chemical imaging techniques are being developed to provide information on the spatial distribution of artists' pigments used in polychrome works of art such as paintings. The new methods include reflectance imaging spectroscopy and X-ray fluorescence mapping. Results from these new methods have extended the knowledge obtained from site-specific chemical analyses widely in use. While these mapping methods have aided in determining the distribution of pigments, there is a growing interest to develop methods capable of identifying and mapping organic paint binders as well. Near infrared (NIR) reflectance spectroscopy has been extensively used in the remote sensing field as well as in the chemical industry to detect organic compounds. NIR spectroscopy provides a rapid method to assay organics by utilizing vibrational overtones and combination bands of fundamental absorptions that occur in the mid-IR. Here we explore the utility of NIR reflectance imaging spectroscopy to map organic binders in situ by examining a series of panel paintings known to have been painted using distemper (animal skin glue) and tempera (egg yolk) binders as determined by amino acid analysis of samples taken from multiple sites on the panels. In this report we demonstrate the success in identifying and mapping these binders by NIR reflectance imaging spectroscopy in situ. Three of the four panel paintings from Cosimo Tura's The Annunciation with Saint Francis and Saint Louis of Toulouse (ca. 1475) are imaged using a highly sensitive, line-scanning hyperspectral imaging camera. The results show an animal skin glue binder was used for the blue skies and blue robe of the Virgin Mary, and egg yolk tempera was used for the red robes and brown landscape. The mapping results show evidence for the use of both egg yolk and animal skin glue in the faces of the figures. The strongest absorption associated with lipidic egg yolk features visually correlates with areas that appear to have white

  19. [Rapid identification of Dendrobium plants based on near infrared diffuse reflection spectroscopy].

    Science.gov (United States)

    Ding, Chang-Chun; Fang, Xiang-Jing; Zhao, Yan-Li; Li, Gui-Xiang; Li, Tao; Wang, Yuan-Zhong; Xia, Nian-He

    2014-01-01

    Near infrared diffuse reflection spectra of 15 species' 171 samples of Dendrobium combined with chemometrics statistical analysis were used to build prediction model, in order to discriminate different species of Dendrobium quickly and nondestructively. Hotelling T2 was applied to stability analysis of spectrum of 5 random drawing samples, and the results showed that the samples spectrum possessed good stability. Orthogonal test L24 (2 x 4 x 3 x 8) was designed to optimize optical path type, spectral band, derivative and smooth. The result of orthogonal test was analyzed by principal component analysis, which revealed that when 6500-4000 cm(-1) spectral band was applied, and with multiplicative scatter correction, second derivative, Norris smooth, and the number of principal components 7, the spectrum distinguishing accuracy was 100%. With the optimized condition of orthogonal test as the input value of partial least squares discriminant analysis and random drawing 123 samples as calibration set to establish the prediction model, and the rest 48 samples as prediction set were use to assess the property of the prediction model, the results indicated that the accumulating contribution rate of the first 3 principal components of the model was 99.36%, the identification of the standard deviation was +/- 0.1, and the correct recognition rate of the model was 97.92%. The results were satisfied. The method provided a new way for the rapid identification of different species of Dendrobium, and also supplied a reference for the authentication of medicinal plants.

  20. Experimental study on the influence of the contact pressure to transmittance and reflectance spectra by near infrared spectroscopy

    Science.gov (United States)

    Jiang, Jingying; Li, Si; Wang, Tianpei; Li, Lin; Liu, Jiajia; Xu, Kexin

    2017-03-01

    Near Infrared Spectroscopy (NIRS) technology has been recognized as one of the most promising non-invasive blood glucose measurement methods due to its convenience, high efficiency, noninvasiveness, and real-time monitoring. We build a system to measure transmittance and reflectance within NIR range simultaneously. And contact measuring method has been performed in order to reduce the influence of specular reflectance of the measured skin tissue. However, in this way, the optical probe could press the skin tissue and make it distorted, which might make the internal structure and the constituent distribution of tissue changed and further the tissue optical parameter changed. This could eventually change the distribution of transmittance spectra and reflectance spectra. In this talk, we collect the transmittance spectra and the diffused reflectance spectra of human earlobe within the wavelength of 900-1700nm under the different contact pressures. The results show that the diffused reflectance spectra decrease and the diffused transmittance spectra increase with the increase of the contact pressure between the probe and the earlobe. In order to improve the precision and stability of NIRS, the contact position of the deformation of 0.75mm is determined to be an optimal contact state measurement position.

  1. Evaluation of Leymus chinensis quality using near-infrared reflectance spectroscopy with three different statistical analyses

    Directory of Open Access Journals (Sweden)

    Jishan Chen

    2015-12-01

    Full Text Available Due to a boom in the dairy industry in Northeast China, the hay industry has been developing rapidly. Thus, it is very important to evaluate the hay quality with a rapid and accurate method. In this research, a novel technique that combines near infrared spectroscopy (NIRs with three different statistical analyses (MLR, PCR and PLS was used to predict the chemical quality of sheepgrass (Leymus chinensis in Heilongjiang Province, China including the concentrations of crude protein (CP, acid detergent fiber (ADF, and neutral detergent fiber (NDF. Firstly, the linear partial least squares regression (PLS was performed on the spectra and the predictions were compared to those with laboratory-based recorded spectra. Then, the MLR evaluation method for CP has a potential to be used for industry requirements, as it needs less sophisticated and cheaper instrumentation using only a few wavelengths. Results show that in terms of CP, ADF and NDF, (i the prediction accuracy in terms of CP, ADF and NDF using PLS was obviously improved compared to the PCR algorithm, and comparable or even better than results generated using the MLR algorithm; (ii the predictions were worse compared to laboratory-based spectra with the MLR algorithmin, and poor predictions were obtained (R2, 0.62, RPD, 0.9 using MLR in terms of NDF; (iii a satisfactory accuracy with R2 and RPD by PLS method of 0.91, 3.2 for CP, 0.89, 3.1 for ADF and 0.88, 3.0 for NDF, respectively, was obtained. Our results highlight the use of the combined NIRs-PLS method could be applied as a valuable technique to rapidly and accurately evaluate the quality of sheepgrass hay.

  2. Rapid detection of kernel rots and mycotoxins in maize by near-infrared reflectance spectroscopy.

    Science.gov (United States)

    Berardo, Nicola; Pisacane, Vincenza; Battilani, Paola; Scandolara, Andrea; Pietri, Amedeo; Marocco, Adriano

    2005-10-19

    Near-infrared (NIR) spectroscopy is a practical spectroscopic procedure for the detection of organic compounds in matter. It is particularly useful because of its nondestructiveness, accuracy, rapid response, and easy operation. This work assesses the applicability of NIR for the rapid identification of micotoxigenic fungi and their toxic metabolites produced in naturally and artificially contaminated products. Two hundred and eighty maize samples were collected both from naturally contaminated maize crops grown in 16 areas in north-central Italy and from ears artificially inoculated with Fusarium verticillioides. All samples were analyzed for fungi infection, ergosterol, and fumonisin B1 content. The results obtained indicated that NIR could accurately predict the incidence of kernels infected by fungi, and by F. verticillioides in particular, as well as the quantity of ergosterol and fumonisin B1 in the meal. The statistics of the calibration and of the cross-validation for mold infection and for ergosterol and fumonisin B1 contents were significant. The best predictive ability for the percentage of global fungal infection and F. verticillioides was obtained using a calibration model utilizing maize kernels (r2 = 0.75 and SECV = 7.43) and maize meals (r2 = 0.79 and SECV = 10.95), respectively. This predictive performance was confirmed by the scatter plot of measured F. verticillioides infection versus NIR-predicted values in maize kernel samples (r2 = 0.80). The NIR methodology can be applied for monitoring mold contamination in postharvest maize, in particular F. verticilliodes and fumonisin presence, to distinguish contaminated lots from clean ones, and to avoid cross-contamination with other material during storage and may become a powerful tool for monitoring the safety of the food supply.

  3. Diffuse near-infrared reflectance spectroscopy during heatstroke in a mouse model: pilot study

    Science.gov (United States)

    Abookasis, David; Zafrir, Elad; Nesher, Elimelech; Pinhasov, Albert; Sternklar, Shmuel; Mathews, Marlon S.

    2012-10-01

    Heatstroke, a form of hyperthermia, is a life-threatening condition characterized by an elevated core body temperature that rises above 40°C (104°F) and central nervous system dysfunction that results in delirium, convulsions, or coma. Without emergency treatment, the victim lapses into a coma and death soon follows. The study presented was conducted with a diffuse reflectance spectroscopy (DRS) setup to assess the effects of brain dysfunction that occurred during heatstroke in mice model (n=6). It was hypothesized that DRS can be utilized in small animal studies to monitor change in internal brain tissue temperature during heatstroke injury since it induces a sequence of pathologic changes that change the tissue composition and structure. Heatstroke was induced by exposure of the mice body under general anesthesia, to a high ambient temperature. A type of DRS in which the brain tissue was illuminated through the intact scalp with a broadband light source and diffuse reflected spectra was employed, taking in the spectral region between 650 and 1000 nm and acquired at an angle of 90 deg at a position on the scalp ˜12 mm from the illumination site. The temperature at the onset of the experiment was ˜34°C (rectal temperature) with increasing intervals of 1°C until mouse death. The increase in temperature caused optical scattering signal changes consistent with a structural alteration of brain tissue, ultimately resulting in death. We have found that the peak absorbance intensity and its second derivative at specific wavelengths correlate well with temperature with an exponential dependence. Based on these findings, in order to estimate the influence of temperature on the internal brain tissue a reflectance-temperature index was established and was seen to correlate as well with measured temperature. Overall, results indicate variations in neural tissue properties during heatstroke and the feasibility to monitor and assess internal temperature variations using

  4. Rapid quantification of methamphetamine: using attenuated total reflectance fourier transform infrared spectroscopy (ATR-FTIR) and chemometrics.

    Science.gov (United States)

    Hughes, Juanita; Ayoko, Godwin; Collett, Simon; Golding, Gary

    2013-01-01

    In Australia and increasingly worldwide, methamphetamine is one of the most commonly seized drugs analysed by forensic chemists. The current well-established GC/MS methods used to identify and quantify methamphetamine are lengthy, expensive processes, but often rapid analysis is requested by undercover police leading to an interest in developing this new analytical technique. Ninety six illicit drug seizures containing methamphetamine (0.1%-78.6%) were analysed using Fourier Transform Infrared Spectroscopy with an Attenuated Total Reflectance attachment and Chemometrics. Two Partial Least Squares models were developed, one using the principal Infrared Spectroscopy peaks of methamphetamine and the other a Hierarchical Partial Least Squares model. Both of these models were refined to choose the variables that were most closely associated with the methamphetamine % vector. Both of the models were excellent, with the principal peaks in the Partial Least Squares model having Root Mean Square Error of Prediction 3.8, R(2) 0.9779 and lower limit of quantification 7% methamphetamine. The Hierarchical Partial Least Squares model had lower limit of quantification 0.3% methamphetamine, Root Mean Square Error of Prediction 5.2 and R(2) 0.9637. Such models offer rapid and effective methods for screening illicit drug samples to determine the percentage of methamphetamine they contain.

  5. Rapid Quantification of Methamphetamine: Using Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy (ATR-FTIR) and Chemometrics

    Science.gov (United States)

    Hughes, Juanita; Ayoko, Godwin; Collett, Simon; Golding, Gary

    2013-01-01

    In Australia and increasingly worldwide, methamphetamine is one of the most commonly seized drugs analysed by forensic chemists. The current well-established GC/MS methods used to identify and quantify methamphetamine are lengthy, expensive processes, but often rapid analysis is requested by undercover police leading to an interest in developing this new analytical technique. Ninety six illicit drug seizures containing methamphetamine (0.1%–78.6%) were analysed using Fourier Transform Infrared Spectroscopy with an Attenuated Total Reflectance attachment and Chemometrics. Two Partial Least Squares models were developed, one using the principal Infrared Spectroscopy peaks of methamphetamine and the other a Hierarchical Partial Least Squares model. Both of these models were refined to choose the variables that were most closely associated with the methamphetamine % vector. Both of the models were excellent, with the principal peaks in the Partial Least Squares model having Root Mean Square Error of Prediction 3.8, R2 0.9779 and lower limit of quantification 7% methamphetamine. The Hierarchical Partial Least Squares model had lower limit of quantification 0.3% methamphetamine, Root Mean Square Error of Prediction 5.2 and R2 0.9637. Such models offer rapid and effective methods for screening illicit drug samples to determine the percentage of methamphetamine they contain. PMID:23936058

  6. Rapid quantification of methamphetamine: using attenuated total reflectance fourier transform infrared spectroscopy (ATR-FTIR and chemometrics.

    Directory of Open Access Journals (Sweden)

    Juanita Hughes

    Full Text Available In Australia and increasingly worldwide, methamphetamine is one of the most commonly seized drugs analysed by forensic chemists. The current well-established GC/MS methods used to identify and quantify methamphetamine are lengthy, expensive processes, but often rapid analysis is requested by undercover police leading to an interest in developing this new analytical technique. Ninety six illicit drug seizures containing methamphetamine (0.1%-78.6% were analysed using Fourier Transform Infrared Spectroscopy with an Attenuated Total Reflectance attachment and Chemometrics. Two Partial Least Squares models were developed, one using the principal Infrared Spectroscopy peaks of methamphetamine and the other a Hierarchical Partial Least Squares model. Both of these models were refined to choose the variables that were most closely associated with the methamphetamine % vector. Both of the models were excellent, with the principal peaks in the Partial Least Squares model having Root Mean Square Error of Prediction 3.8, R(2 0.9779 and lower limit of quantification 7% methamphetamine. The Hierarchical Partial Least Squares model had lower limit of quantification 0.3% methamphetamine, Root Mean Square Error of Prediction 5.2 and R(2 0.9637. Such models offer rapid and effective methods for screening illicit drug samples to determine the percentage of methamphetamine they contain.

  7. Screening of Wolbachia endosymbiont infection in Aedes aegypti mosquitoes using Attenuated Total Reflection mid-infrared spectroscopy.

    Science.gov (United States)

    Khoshmanesh, Aazam; Christensen, Dale; Perez-Guaita, David; Iturbe-Ormaetxe, Iñaki; O'Neill, Scott L; McNaughton, Don; Wood, Bayden R

    2017-03-23

    Dengue fever is the most common mosquito transmitted viral infection afflicting humans, estimated to generate around 390 million infections each year in over 100 countries. The introduction of the endosymbiotic bacterium Wolbachia into Aedes aegypti mosquitoes has the potential to greatly reduce the public health burden of the disease. This approach requires extensive PCR (Polymerase Chain Reaction) testing of the Wolbachia-infection status of mosquitoes in areas where Wolbachia-A. aegypti are released. Here we report the first example of small organism mid-infrared spectroscopy where we have applied Attenuated Total Reflection Fourier Transform Infrared (ATR-FTIR) spectroscopy and multivariate modelling methods to determine sex, age and the presence of Wolbachia (wMel strain) in laboratory mosquitoes and sex and age in field mosquitoes. The prediction errors using Partial Least Squares Discriminant Analysis (PLS-DA) discrimination models for laboratory studies on independent test sets ranged from 0 to 3% for age & sex grading, and 3 to 5% for Wolbachia infection diagnosis using dry mosquito abdomens while field study results using an Artificial neural network yielded a 10 % error. The application of FTIR analysis is inexpensive, easy to use, portable, and shows significant potential to replace the reliance on more expensive and laborious PCR assays.

  8. Analysis of Leucaena mimosine, Acacia tannins and total phenols by near infrared reflectance spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Prasad, M.N.V. [Hyderabad Univ. (India). Dept. of Plant Sciences

    1995-11-01

    The mimosine contents of Leucaena foliage, Acacia tannins and total phenols from leaf, bark and pod were analyzed by a near infrared relectance spectrophotometer (Compscan 3000). A calibration equation (linear summation regression) was developed with near infrared spectral analysis software, using 30 spectra from old and young leaves of Leucaena and 23 spectra from different samples of Acacia. The near infrared analyzer calculated that the percentages of mimosine, total phenols and tannins are closely comparable to laboratory results. (author)

  9. Determination of the pigments present in a wallpaper of the middle nineteenth century: the combination of mid-diffuse reflectance and far infrared spectroscopies.

    Science.gov (United States)

    Arrizabalaga, Iker; Gómez-Laserna, Olivia; Aramendia, Julene; Arana, Gorka; Madariaga, Juan Manuel

    2014-04-24

    In this work the determination of the pigments present in a decorative wallpaper of the middle nineteenth century from the Santa Isabel factory (Vitoria-Gasteiz, Basque Country, Spain) has been performed by a combination of mid-Diffuse Reflectance Infrared Spectroscopy (DRIFT) and Far Infrared Spectroscopy (FIR) in transmission mode. The DRIFT is a powerful infrared technique that is not widely used in the analyses of artworks in spite of being especially adequate for powdered samples. In this mode, sample pretreatment is not required and the obtained spectra are easier to solve than those obtained in transmittance mode. Those pigments which are not active in the mid-infrared region may be determined easily by FIR. In the last decade, in the field of painted materials very few studies performed by far infrared spectroscopy and mid infrared spectroscopy in diffuse reflectance mode can be found. In most of them the researchers have used one of these techniques, but in no case the combination of both. As we demonstrate in this work, combining these two techniques a complete characterization of the wallpaper can be carried out. Small samples were collected from the wallpaper for the analysis of the rose, brown, yellow and blue colours. In this way, minium (Pb3O4), calcite (CaCO3), barium sulphate (BaSO4), prussian blue (Fe7C18N18), iron oxide yellow (α-FeOOH), vermillion (HgS) and carbon black pigment from organic origen were detected. Finally, the validation was carried out by XRF and Raman spectroscopy getting the same results as with the combination of diffuse reflectance infrared spectroscopy and far infrared spectroscopy.

  10. Preliminary evaluation of optical glucose sensing in red cell concentrations using near-infrared diffuse-reflectance spectroscopy

    Science.gov (United States)

    Suzuki, Yusuke; Maruo, Katsuhiko; Zhang, Alice W.; Shimogaki, Kazushige; Ogawa, Hideto; Hirayama, Fumiya

    2012-01-01

    Bacterial contamination of blood products is one of the most frequent infectious complications of transfusion. Since glucose levels in blood supplies decrease as bacteria proliferate, it should be possible to detect the presence of bacterial contamination by measuring the glucose concentrations in the blood components. Hence this study is aimed to serve as a preliminary study for the nondestructive measurement of glucose level in transfusion blood. The glucose concentrations in red blood cell (RBC) samples were predicted using near-infrared diffuse-reflectance spectroscopy in the 1350 to 1850 nm wavelength region. Furthermore, the effects of donor, hematocrit level, and temperature variations among the RBC samples were observed. Results showed that the prediction performance of a dataset which contained samples that differed in all three parameters had a standard error of 29.3 mg/dL. Multiplicative scatter correction (MSC) preprocessing method was also found to be effective in minimizing the variations in scattering patterns created by various sample properties. The results suggest that the diffuse-reflectance spectroscopy may provide another avenue for the detection of bacterial contamination in red cell concentrations (RCC) products.

  11. Quantitative determination of prednisone in tablets by infrared attenuated total reflection and Raman spectroscopy.

    Science.gov (United States)

    Mazurek, Sylwester; Szostak, Roman

    2012-01-01

    The quantification of prednisone in tablets was performed using partial least squares (PLS) models based on FTIR-attenuated total reflection (ATR) and FT-Raman spectra. To compare the predictive ability of these models, the relative standard error of prediction (RSEP) values were calculated. In the case of prednisone determination from the FT-Raman data, RSEP values of 3.1 and 3.2% for the calibration and validation data sets were obtained. For FTIR-ATR models, which were constructed using five spectra for each sample, these errors amounted to 2.6 and 2.9%, respectively. Four commercial products containing 1, 5, 10, and 20 mg prednisone/tablet were quantified. Concentrations derived from the elaborated models correlated strongly with the results of reference analyses and with the declared values (in parentheses). The analyses gave recoveries of 100.0-101.6% (100.1-103.0%) and 98.1-103.2% (100.4-102.9%) for FTIR-ATR and FT-Raman data, respectively. A successful quantification of prednisolone in tablets containing 5 mg active ingredient/tablet was also performed using the PLS model, which was based on FTIR-ATR spectra, with a recovery of 99.8 (98.8%). Both reported spectroscopic techniques can be used as fast and convenient alternatives to the standard pharmacopeial methods of prednisone and prednisolone quantification in solid dosage forms. However, in the case of FTIR-ATR spectroscopy, it is necessary to repeat measurements several times to obtain sufficiently low quantification errors.

  12. Near infrared reflectance spectroscopy as a tool for the control of sheep leather defatting.

    Science.gov (United States)

    Cantero, R; Canals, T; Iturriaga, H

    2007-03-15

    The fat content is one of the variables to be controlled by the tanning industry with a view to obtaining leather for various commercial purposes. Ensuring the production of quality leather products frequently entails using some defatting treatment, particularly when the raw skin is rich in natural fat. The official method for determining fat in leather, IUC 4, is rather slow; also, it uses polluting reagents and involves powdering samples for Soxhlet extraction with low-polarity solvents. The combination of NIR diffuse reflectance spectroscopy as implemented with a fibre-optic probe and multivariate calibration is probably the best choice for the direct determination of fat in leather and the monitoring of leather defatting. In this work, a method for the determination of fat in leather and the control of the defatting process in an expeditious manner and with no sample treatment was developed. Defatting tests were conducted on leather specimens from lambs of various breeds and origins in order to span as wide as possible a range of variability in their properties and natural fat content. The NIR spectra used to construct the calibration matrices were recorded directly on the leather samples prior to and after defatting. Fat contents were determined by partial least-squares regression (PLSR), using the values obtained with the official method as references. Notwithstanding the complex nature of leather, the calibration models used provided good external predictions: the largest overall relative error, obtained by using a single calibration matrix for natural and defatted specimens, was 10%. The proposed method is therefore an advantageous alternative to the official method.

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

    Science.gov (United States)

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

    2016-04-01

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

  14. Quantum dynamics of adsorbed H2 in the microporous framework MOF-5 analyzed using diffuse reflectance infrared spectroscopy

    Science.gov (United States)

    Fitzgerald, S. A.; Allen, K.; Landerman, P.; Hopkins, J.; Matters, J.; Myers, R.; Rowsell, J. L. C.

    2008-06-01

    Diffuse reflectance infrared spectroscopy is used to measure the quantum dynamics of molecular hydrogen adsorbed in the microporous material MOF-5. Low-temperature spectra reveal at least three distinct binding sites. The induced redshifts in the vibrational mode frequencies allow the estimation of site-specific binding energies ranging from 2.5 to 4 kJ/mol. Splittings in the rovibrational sidebands are consistent with the existing theories and indicate that H2 is relatively freely rotating even at temperatures as low as 10 K. Ortho to para conversion of the adsorbed H2 is observed to occur over the course of several hours. A translational sideband of 84cm-1 arises from the center-of-mass motion of H2 at the primary adsorption site and indicates that the zero-point energy is a substantial fraction of the binding energy of this site.

  15. Prediction of biogas yield and its kinetics in reed canary grass using near infrared reflectance spectroscopy and chemometrics.

    Science.gov (United States)

    Kandel, Tanka P; Gislum, René; Jørgensen, Uffe; Lærke, Poul E

    2013-10-01

    A rapid method is needed to assess biogas and methane yield potential of various kinds of substrate prior to anaerobic digestion. This study reports near infrared reflectance spectroscopy (NIRS) as a rapid alternative method to the conventional batch methods for prediction of specific biogas yield (SBY), specific methane yield (SMY) and kinetics of biogas yield (k-SBY) of reed canary grass (RCG) biomass. Dried and powdered RCG biomass with different level of maturity was used for biochemical composition analysis, batch assays and NIRS analysis. Calibration models were developed using partial least square (PLS) regression from NIRS spectra. The calibration models for SBY (R(2)=0.68, RPD=1.83) and k-SBY (R(2)=0.71, RPD=1.75) were better than the model for SMY (R(2)=0.53, RPD=1.49). Although the PLS model for SMY was less successful, the model performance was better compared to the models based on chemical composition.

  16. Quantitative evaluation of multiple adulterants in roasted coffee by Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) and chemometrics.

    Science.gov (United States)

    Reis, Nádia; Franca, Adriana S; Oliveira, Leandro S

    2013-10-15

    The current study presents an application of Diffuse Reflectance Infrared Fourier Transform Spectroscopy for detection and quantification of fraudulent addition of commonly employed adulterants (spent coffee grounds, coffee husks, roasted corn and roasted barley) to roasted and ground coffee. Roasted coffee samples were intentionally blended with the adulterants (pure and mixed), with total adulteration levels ranging from 1% to 66% w/w. Partial Least Squares Regression (PLS) was used to relate the processed spectra to the mass fraction of adulterants and the model obtained provided reliable predictions of adulterations at levels as low as 1% w/w. A robust methodology was implemented that included the detection of outliers. High correlation coefficients (0.99 for calibration; 0.98 for validation) coupled with low degrees of error (1.23% for calibration; 2.67% for validation) confirmed that DRIFTS can be a valuable analytical tool for detection and quantification of adulteration in ground, roasted coffee.

  17. Effective rumen degradation of dry matter, crude protein and neutral detergent fibre in forage determined by near infrared reflectance spectroscopy.

    Science.gov (United States)

    Ohlsson, C; Houmøller, L P; Weisbjerg, M R; Lund, P; Hvelplund, T

    2007-12-01

    The objective of the present study was to examine if near infrared reflectance spectroscopy (NIRS) could be used to predict degradation parameters and effective degradation from scans of original forage samples. Degradability of dry matter (DM), crude protein (CP) and neutral detergent fibre (NDF) of 61 samples of perennial ryegrass (Lolium perenne L.) and orchardgrass (Dactylis glomerata L.) was tested by using the in situ technique. The grass samples were harvested at three different stages, early vegetative growth, early reproductive growth and late reproductive growth. Degradability was described in terms of immediately rumen soluble fraction (a fraction, for DM and CP only as NDF does not contain a soluble fraction), the degradable but not soluble faction (b fraction) and the rate of degradation of the b fraction (c value). Overall effective degradability of DM, CP and NDF was also calculated. Near infrared reflectance spectroscopy was examined for its ability to predict degradation parameters and to make a direct prediction of effective degradation from scans of the original samples of perennial ryegrass and orchardgrass. Prediction of effective degradation of the different feed fractions showed different accuracy. The coefficients of determination (R(2)) from regressions of predicted vs. measured effective degradation, using a cross-validation method, were 0.92 for DM, 0.78 for CP and 0.61 for NDF. The attempt to predict the degradation parameters (a, b and c) by NIRS was less successful as the coefficients of determination for the degradation parameters were low. Concentrations of CP and NDF in the original samples were predicted by using NIRS and the validated R(2) value was 0.98 for CP and 0.92 for NDF. It is concluded that using NIRS predictions from scans of original samples is a promising method to obtain values for the effective degradation of DM, CP and NDF in ruminant feeds, but that larger calibration sets are necessary for obtaining improved

  18. Modeling and Forecasting of Depletion of Additives in Car Engine Oils Using Attenuated Total Reflectance Fast Transform Infrared Spectroscopy

    Directory of Open Access Journals (Sweden)

    Ronald Nguele

    2014-11-01

    Full Text Available On average, additives make up to 7% of a typical lubricant base. Commonly, they are blended with lube oils to enhance specific features thereby improving their qualities. Ultimately, additives participate in the performance of car engine oils. Using an analytical tool, attenuated total reflectance fast transform infrared spectroscopy, various grades of car engine oils, at different mileages, were analyzed. Sulfate oxidation and wear were found to trigger chemical processes which, in the long run, cause lubricant degradation while carbonyl oxidation was observed to occur only at a slow rate. Based upon data obtained from infrared spectra and using a curve fitting technique, mathematical equations predicting the theoretical rates of chemical change due to the aforementioned processes were examined. Additive depletions were found to obey exponential regression rather than polynomial. Moreover, breakpoint (breakpoint is used here to denote the initiation of deterioration of additives and critical mileage (critical mileage defines the distance at which the lubricant is chemically unusable of both samples were determined.

  19. Noninvasive observation of skeletal muscle contraction using near-infrared time-resolved reflectance and diffusing-wave spectroscopy

    Science.gov (United States)

    Belau, Markus; Ninck, Markus; Hering, Gernot; Spinelli, Lorenzo; Contini, Davide; Torricelli, Alessandro; Gisler, Thomas

    2010-09-01

    We introduce a method for noninvasively measuring muscle contraction in vivo, based on near-infrared diffusing-wave spectroscopy (DWS). The method exploits the information about time-dependent shear motions within the contracting muscle that are contained in the temporal autocorrelation function g(1)(τ,t) of the multiply scattered light field measured as a function of lag time, τ, and time after stimulus, t. The analysis of g(1)(τ,t) measured on the human M. biceps brachii during repetitive electrical stimulation, using optical properties measured with time-resolved reflectance spectroscopy, shows that the tissue dynamics giving rise to the speckle fluctuations can be described by a combination of diffusion and shearing. The evolution of the tissue Cauchy strain e(t) shows a strong correlation with the force, indicating that a significant part of the shear observed with DWS is due to muscle contraction. The evolution of the DWS decay time shows quantitative differences between the M. biceps brachii and the M. gastrocnemius, suggesting that DWS allows to discriminate contraction of fast- and slow-twitch muscle fibers.

  20. Detection of aflatoxin and surface mould contaminated figs by using Fourier transform near-infrared reflectance spectroscopy.

    Science.gov (United States)

    Durmuş, Efkan; Güneş, Ali; Kalkan, Habil

    2017-01-01

    Aflatoxins are toxic metabolites that are mainly produced by members of the Aspergillus section Flavi on many agricultural products. Certain agricultural products such as figs are known to be high risk products for aflatoxin contamination. Aflatoxin contaminated figs may show a bright greenish yellow fluorescence (BGYF) under ultraviolet (UV) light at a wavelength of 365 nm. Traditionally, BGYF positive figs are manually selected by workers. However, manual selection depends on the expertise level of the workers and it may cause them skin-related health problems due to UV radiation. In this study, we propose a non-invasive approach to detect aflatoxin and surface mould contaminated figs by using Fourier transform near-infrared (FT-NIR) reflectance spectroscopy. A classification accuracy of 100% is achieved for classifying the figs into aflatoxin contaminated/uncontaminated and surface mould contaminated/uncontaminated categories. In addition, a strong correlation has been found between aflatoxin and surface mould. Combined with pattern classification methods, the NIR spectroscopy can be used to detect aflatoxin contaminated figs non-invasively. Furthermore, a positive correlation between surface mould and aflatoxin contamination leads to a promising alternative indicator for the detection of aflatoxin-contaminated figs. © 2016 Society of Chemical Industry. © 2016 Society of Chemical Industry.

  1. Application of multibounce attenuated total reflectance fourier transform infrared spectroscopy and chemometrics for determination of aspartame in soft drinks.

    Science.gov (United States)

    Khurana, Harpreet Kaur; Cho, Il Kyu; Shim, Jae Yong; Li, Qing X; Jun, Soojin

    2008-02-13

    Aspartame is a low-calorie sweetener commonly used in soft drinks; however, the maximum usage dose is limited by the U.S. Food and Drug Administration. Fourier transform infrared (FTIR) spectroscopy with attenuated total reflectance sampling accessory and partial least-squares regression (PLS) was used for rapid determination of aspartame in soft drinks. On the basis of spectral characterization, the highest R2 value, and lowest PRESS value, the spectral region between 1600 and 1900 cm(-1) was selected for quantitative estimation of aspartame. The potential of FTIR spectroscopy for aspartame quantification was examined and validated by the conventional HPLC method. Using the FTIR method, aspartame contents in four selected carbonated diet soft drinks were found to average from 0.43 to 0.50 mg/mL with prediction errors ranging from 2.4 to 5.7% when compared with HPLC measurements. The developed method also showed a high degree of accuracy because real samples were used for calibration, thus minimizing potential interference errors. The FTIR method developed can be suitably used for routine quality control analysis of aspartame in the beverage-manufacturing sector.

  2. Determination of antioxidant capacity and phenolic content of chocolate by attenuated total reflectance-Fourier transformed-infrared spectroscopy.

    Science.gov (United States)

    Hu, Yaxi; Pan, Zhi Jie; Liao, Wen; Li, Jiaqi; Gruget, Pierre; Kitts, David D; Lu, Xiaonan

    2016-07-01

    Antioxidant capacity and phenolic content of chocolate, containing different amounts of cacao (35-100%), were determined using attenuated total reflectance (ATR)-Fourier transformed-infrared (FT-IR) spectroscopy (4000-550cm(-1)). Antioxidant capacities were first characterized using DPPH (2,2-diphenyl-1-picrylhydrazyl) and ORAC (oxygen radical absorbance capacity) assays. Phenolic contents, including total phenol and procyanidins monomers, were quantified using the Folin-Ciocalteu assay and high performance liquid chromatography coupled with photodiode array detector (HPLC-DAD), respectively. Five partial least-squares regression (PLSR) models were constructed and cross-validated using FT-IR spectra from 18 types of chocolate and corresponding reference values determined using DPPH, ORAC, Folin-Ciocalteu, and HPLC assays. The models were validated using seven unknown samples of chocolate. PLSR models showed good prediction capability for DPPH [R(2)-P (prediction)=0.88, RMSEP (root mean squares error of prediction)=12.62μmol Trolox/g DFW], ORAC (R(2)-P=0.90, RMSEP=37.92), Folin-Ciocalteu (R(2)-P=0.88, RMSEP=5.08), and (+)-catechin (R(2)-P=0.86, RMSEP=0.10), but lacked accuracy in the prediction of (-)-epicatechin (R(2)-P=0.72, RMSEP=0.57). ATR-FT-IR spectroscopy can be used for rapid prediction of antioxidant capacity, total phenolic content, and (+)-catechin in chocolate.

  3. Micro transflection on a metallic stick: an innovative approach of reflection infrared spectroscopy for minimally invasive investigation of painting varnishes.

    Science.gov (United States)

    Rosi, Francesca; Legan, Lea; Miliani, Costanza; Ropret, Polonca

    2017-05-01

    A new analytical approach, based on micro-transflection measurements from a diamond-coated metal sampling stick, is presented for the analysis of painting varnishes. Minimally invasive sampling is performed from the varnished surface using the stick, which is directly used as a transflection substrate for micro Fourier transform infrared (FTIR) measurements. With use of a series of varnished model paints, the micro-transflection method has been proved to be a valuable tool for the identification of surface components thanks to the selectivity of the sampling, the enhancement of the absorbance signal, and the easier spectral interpretation because the profiles are similar to transmission mode ones. Driven by these positive outcomes, the method was then tested as tool supporting noninvasive reflection FTIR spectroscopy during the assessment of varnish removal by solvent cleaning on paint models. Finally, the integrated analytical approach based on the two reflection methods was successfully applied for the monitoring of the cleaning of the sixteenth century painting Presentation in the Temple by Vittore Carpaccio. Graphical Abstract Micro-transflection FTIR on a metallic stick for the identification of varnishes during painting cleanings.

  4. Polarization-modulation infrared reflection-absorption spectroscopy affording time-resolved simultaneous detection of surface and liquid phase species at catalytic solid-liquid interfaces.

    Science.gov (United States)

    Meier, Daniel M; Urakawa, Atsushi; Baiker, Alfons

    2009-09-01

    Polarization-modulation infrared reflection-absorption spectroscopy (PM-IRRAS) combined with concentration modulation allows simultaneous monitoring of dynamic evolutions of surface and liquid phase species during reactions at catalytic interfaces as demonstrated for the Pt-catalysed oxidation of CO by O2 in cyclohexane.

  5. Diffuse Reflectance Spectroscopy of Hidden Objects, Part I: Interpretation of the Reflection-Absorption-Scattering Fractions in Near-Infrared (NIR) Spectra of Polyethylene Films.

    Science.gov (United States)

    Pomerantsev, Alexey L; Rodionova, Oxana Ye; Skvortsov, Alexej N

    2017-01-01

    Investigation of a sample covered by an interfering layer is required in many fields, e.g., for process control, biochemical analysis, and many other applications. This study is based on the analysis of spectra collected by near-infrared (NIR) diffuse reflectance spectroscopy. Each spectrum is a composition of a useful, target spectrum and a spectrum of an interfering layer. To recover the target spectrum, we suggest using a new phenomenological approach, which employs the multivariate curve resolution (MCR) method. In general terms, the problem is very complex. We start with a specific problem of analyzing a system, which consists of several layers of polyethylene (PE) film and underlayer samples with known spectral properties. To separate information originating from PE layers and the target, we modify the system versus both the number of the PE layers as well as the reflectance properties of the target sample. We consider that the interfering spectrum of the layer can be modeled using three components, which can be tentatively called transmission, absorption, and scattering contributions. The novelty of our approach is that we do not remove the reflectance and scattering effects from the spectra, but study them in detail aiming to use this information to recover the target spectrum.

  6. On the use of overtone and combination bands for the analysis of the CaSO4-H2O system by mid-infrared reflection spectroscopy.

    Science.gov (United States)

    Rosi, Francesca; Daveri, Alessia; Doherty, Brenda; Nazzareni, Sabrina; Brunetti, Brunetto G; Sgamellotti, Antonio; Miliani, Costanza

    2010-08-01

    With the aim of characterizing ground preparations of paintings by infrared reflection spectroscopy, the CaSO(4)-H(2)O system (gypsum/bassanite/anhydrite) has been re-investigated, evaluating and assigning the SO(4)(2-) and OH overtone and combination bands, respectively, in the ranges 1900-2700 cm(-1) and 5000-6000 cm(-1) resulting from reflection and high concentration transmission spectra. The second-order modes have been proven to be highly specific, reliable, and less affected by overlap with bands of organic binders and can hence be exploited for the identification of the sulfate hydration phase using infrared (IR) reflection spectroscopy. Subsequently, the characterization and identification of hydration phases in unknown sulfate-based ground preparations on authentic artworks have been carried out noninvasively by fiber-optic reflection IR spectroscopy and on cross-sections by infrared reflection micro-spectroscopy. The spectroscopic data collected both on standards and artworks have been cross-validated by X-ray diffraction.

  7. [Rapid determination of fatty acids in soybeans [Glycine max (L.) Merr.] by FT-near-infrared reflectance spectroscopy].

    Science.gov (United States)

    Sun, Jun-ming; Han, Fen-xia; Yan, Shu-rong; Yang, Hua; Tetsuo, Sato

    2008-06-01

    Current breeding programs dealing with fatty acid (FA) concentrations in soybean [Glycine max (L. ) Merr.] require large numbers for gas chromatographic analyses, thus it is important to develop a method for rapid determination of fatty acid by Near-Infrared Reflectance spectroscopy (NIRS) in soybeans. The objective of this work was to study the potential of fourier-transform near-infrared reflectance spectroscopy (FT-NIRS) to estimate the fatty acid concentrations in Chinese soybean varieties. One hundred and eight of soybean cultivars or lines (the calibration set: 64; the external validation set: 44) were scanned within 4000-12500 cm(-1) of wavenumbers using a standard sample cup by NIRS machinery, and analyzed the fatty acids by gas chromatograph (GC) methods. Equations were developed using partial least squares (PLS) regression and cross validation for multivariate calibration in this study. The optimal spectral region was selected from 6101.9 to 5446.5 cm(-1) based on the OPUS 5.0 software. Cross validation results showed that major FA components such as oleic acid (R2(CV) = 0.94), linoleic acid (R2(CV) = 0.87), linolenic acid (R2(CV) = 0.85), and total saturates (R2(CV) = 0.88) were accurately determined by the proposed equations as compared with the reference data obtained by the GC method. External validation results also demonstrated that equation for oleic acid had the highest predictive ability R(2)val = 0.91), root mean square error of predication (RMSEP) value was 2.47 g x kg(-1) dry weight, the ratios of RMSEP to the standard deviation (SD) was 0.29, which was usable for quality assurance application. Moreover, equations for palmitic acid, stearic acid, linoleic acid, linolenic acid, and total saturates were predicted with the determination coefficients ranging from 0.66 to 0.76, RMSEP values from 0.37 to 2.74 g x kg(-1) dry weight, and RMSEP/SD values from 0.47 to 0.53, which could be used for sample screening. Therefore, we confirmed that a

  8. Mineralogy of S-complex Asteroids using Reflectance and Thermal Infrared Spectroscopy

    Science.gov (United States)

    Lindsay, S. S.; Emery, J. P.; Marchis, F.; Enriquez, E.; Assafin, M.

    2013-12-01

    The S-type asteroids display an astounding diversity in mineralogy. They range from monomineralic olivine to complex olivine/pyroxene assemblages to basaltic assemblages. These materials are thought to be representative of an entire range of bodies that span essentially unmelted to bodies that experienced complete melting and igneous differentiation. Hence, the diverse silicate mineralogy for the S-type asteroids traces the thermal history of the asteroids a few Myr after formation. As such, determining the composition of S-type asteroids is a powerful investigative tool for understanding the post-accretionary thermal evolution, partial melting, and differentiation of the asteroids in the early Solar System. Moreover, the Sq and S(IV) are thought to be the parent bodies of ordinary chondrites (OCs), and therefore represent essentially unmelted or un-thermally processed materials. The mineralogy of these relatively unprocessed asteroids thus provide a window into investigating primitive Solar System materials, which were the building blocks of the terrestrial planets. The mineralogy of S-complex asteroids is typically determined using the 1- and 2-μm absorption bands related to olivine and pyroxene. Comparing the band centers, depths, and areas of these two features (i.e., band analysis) to calibrated laboratory data yields the general silicate mineralogy. Based on the near-infrared (NIR) band analysis, the S-type asteroids can be divided into seven subtypes, S(I - VII), with S(I)s being monomineralic olivine (mantle matieral), S(IV)s being analogous to OCs (primitive silicate material), and S(VII)s being basaltic material (igneously processed crustal material). The mid-infrared (MIR) thermal emission from asteroid surfaces exhibits a suite of silicate features due to Si-O stretching and O-Si-O bending vibrations near 10 and 18 μm, respectively. Marchis et al. (2012) demonstrated that the S-type asteroids exhibit diversity in their MIR emission. We seek to examine

  9. Evaluation of transmission and reflection modalities for measuring content uniformity of pharmaceutical tablets with near-infrared spectroscopy.

    Science.gov (United States)

    Xiang, Dong; LoBrutto, Rosario; Cheney, James; Wabuyele, Busolo Wa; Berry, Joseph; Lyon, Robbe; Wu, Huiquan; Khan, Mansoor A; Hussain, Ajaz S

    2009-01-01

    This paper examines how one may assess spectral changes with instrument configuration (or composition), in combination with the spectral changes in the measurement that are caused by experimental effects, and subsequently select an appropriate measurement modality for tablet content uniformity determination with near-infrared (NIR) spectroscopy. Two NIR spectrometers furnished with three configurations in the sample measurement interface were evaluated. One spectrometer, Bruker MPA (multiple purpose analyzer), was equipped with two measurement modalities, diffuse transmission (DT) and diffuse reflection based on integrating sphere optics (DR/IS). The other spectrometer, Bruker StepOne, was equipped only with diffuse reflection mode based on a fiber-optic probe (DR/FO). The data were collected with each of the configurations for the tablets associated with two dosage strengths differing significantly in diameter and thickness. Spectral diagnosis was performed in terms of sensitivity and selectivity. The signal-to-noise ratio computed for the data collected with the DT and DR/IS spectrometers was approximately an order of magnitude greater than that computed for the DR/FO spectrometer. The net-analyte-signal-based selectivity analysis of NIR spectra associated with the sample tablet and the placebo tablet indicated that both transmission and reflection mode provided similar selectivity when the optimal spectral range was chosen. A partial least squares (PLS) calibration model was developed for each data set. The overall standard error of calibration for each DT and DR/IS measurement was approximately 0.3% in weight for each strength, significantly better than the value of 1.0% in weight produced by the DR/FO measurement. This result was consistent with the sensitivity analysis based on spectral noise characterization. The poor analytical performance of the DR/FO spectrometer was attributed to the small illumination spot size of the reflection probe and thus the

  10. Attenuated total reflection infrared spectroscopy (ATR-IR) as an in situ technique for dissolution studies.

    Science.gov (United States)

    Kassis, Abe; Bhawtankar, Vrushali M; Sowa, John R

    2010-11-02

    Dissolution studies are critical tests for measuring the performance of a drug product. We have developed a novel technique using in situ ATR-IR spectroscopy to monitor dissolutions of pharmaceutical drug products. The accuracy of this technique is +/-3% relative to HPLC using salicylic acid calibrator tablets and acetaminophen OTC tablets. This novel approach also gives the research laboratory the capability of analyzing individual ingredients in multiple tablets; for example, individual components of salicylic acid and acetaminophen tablets are easily distinguished. In addition, the individual ingredients of a multi-component tablet containing acetylsalicylic acid and acetaminophen are readily distinguished. The ATR-IR system was found to have good sensitivity and can analyze samples as low as 0.03 mg/ml. With improved sensitivity, this is a promising method for monitoring dissolution of pharmaceutical tablets with an excellent in situ capability for distinguishing individual components. Copyright (c) 2010 Elsevier B.V. All rights reserved.

  11. Near-infrared reflectance spectroscopy for predicting amino acids content in intact processed animal proteins.

    Science.gov (United States)

    De la Haba, Maria José; Garrido-Varo, Ana; Guerrero-Ginel, José Emilio; Pérez-Marín, Dolores C

    2006-10-01

    Near-infrared calibrations were developed for the instantaneous prediction of amino acids composition of processed animal proteins (PAPs). Two sample presentation modes were compared (ground vs intact) for demonstrating the viability of the analysis in the intact form, avoiding the need for milling. Modified partial least-squares (MPLS) equations for the prediction of amino acids in PAPs were developed using the same set of samples (N = 92 PAPs) analyzed in ground and intact form and in three cups differing in the optical window size. The standard error for cross validation (SECV) and the coefficient of determination (1-VR) values yielded with the calibrations developed using the samples analyzed in the intact form showed similar or even better accuracy than those obtained with finely ground samples. The excellent predictive ability (1-VR > 0.90; CV < 3.0%) obtained for the prediction of amino acids in intact processed animal proteins opens an enormous expectative for the on-line implementation of NIRS technology in the processing and marketing of these important protein feed ingredients, alleviating the costs and time associated with the routine quality controls.

  12. Advanced nonlinear approaches for predicting the ingredient composition in compound feedingstuffs by near-infrared reflection spectroscopy.

    Science.gov (United States)

    Pérez-Marín, D; Garrido-Varo, A; Guerrero, J E; Fearn, T; Davies, A M C

    2008-05-01

    For quantitative applications, the most common usage of near-infrared reflection spectroscopy (NIRS) technology, calibration involves establishing a mathematical relationship between spectral data and data provided by the reference. This model may be fairly complex, since the near-infrared spectrum is highly variable and contains physical/chemical information for the sample that may be redundant, and multivariate calibration is usually required. When the relationship to be modeled is nonlinear, classical regression methods are inadequate, and more complex strategies and algorithms must be sought in order to model this nonlinearity. The development of NIRS calibrations to predict the ingredient composition, i.e., the inclusion percentage of each ingredient, in compound feeds is a complex task, due to the nature of the parameters to be predicted and to the heterogeneous nature of the matrices/formulas in which each ingredient participates. The present paper evaluates the use of least squares support vector machines (LSSVM) and two local calibration methods, CARNAC and locally biased regression, for developing NIRS models to predict two of the most representative ingredients in compound feed formulations, wheat and sunflower meal, using a large spectral library of 7523 commercial compound feed samples. For both ingredients, the best results were obtained using CARNAC, with standard errors of prediction (SEP) of 1.7% and 0.60% for wheat and sunflower meal, respectively, and even better results when the algorithm was allowed to refuse to predict 10% of the unknowns. Meanwhile, LSSVM performed less well on wheat (SEP 2.6%) but comparably on sunflower meal (SEP 0.60%), giving results very similar to those reported previously for artificial neural networks. Locally biased regression was the least successful of the three methods, with SEPs of 3.3% for wheat and 0.72% for sunflower meal. All the nonlinear methods improved on the standard approach using partial least squares

  13. Ultrafast infrared vibrational spectroscopy

    CERN Document Server

    Fayer, Michael D

    2013-01-01

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

  14. The use of near-infrared reflectance spectroscopy in the prediction of the chemical composition of goose fatty liver.

    Science.gov (United States)

    Molette, C; Berzaghi, P; Zotte, A D; Remignon, H; Babile, R

    2001-11-01

    The use of near-infrared reflectance spectroscopy (NIRS) on a meat product is described in this report. The aim of the study was to develop calibration equations to predict the chemical composition of goose fatty liver (foie gras) with lipid contents greater than 40% of the fresh pate. Spectra of 52 foie gras samples were collected in the visible and NIR region (400 to 2,498 nm). Calibration equations were computed for DM, CP, lipids and fatty acids using modified partial least-squares regression. R2 values were high for the total lipid content (0.805) and DM (0.908) but were low for ash (0.151) and relatively low for protein content (0.255). For the major fatty acids, R2 ranged from 0.886 for palmitic acid to 0.988 for oleic acid. Oleic acid, the main fatty acid of the liver, and the stearic acid had higher R2 values than the less represented fatty acids. This study suggests that the NIRS technique can be used to predict lipid content and the fatty acid composition of goose fatty livers, but calibration must be built on a larger number of samples to generate accurate predictions.

  15. Near infrared reflectance spectroscopy (NIRS) analyses of nutrient composition and condensed tannin concentrations in carolina willow (Salix caroliniana).

    Science.gov (United States)

    Lavin, Shana R; Sullivan, Kathleen E; Wooley, Stuart C; Stone, Koni; Russell, Scott; Valdes, Eduardo V

    2015-11-01

    Iron overload disorder has been described in a number of zoo-managed species, and it has been recommended to increase the tannin composition of the diet as a safe way to minimize iron absorption in these iron-sensitive species. The goal of this study was to examine the potential of near infrared reflectance spectroscopy (NIRS) as a rapid and simple screening tool to assess willow (Salix caroliniana) nutrient composition (crude protein: CP; acid detergent fiber: ADF; neutral detergent fiber: NDF; lignin, gross energy: GE) and condensed tannin (CT) concentrations. Calibration equations were developed by regression of the lab values from 2 years using partial least squares on n = 144 NIRS spectra to predict n = 20 independent validation samples. Using the full 2-year dataset, good prediction statistics were obtained for CP, ADF, NDF, and GE in plant leaves and stems (r(2 ) > 0.75). NIRS did not predict lignin concentrations reliably (leaves r(2)  = 0.52, stems r(2)  = 0.33); however, CTs were predicted moderately well (leaves r(2)  = 0.72, stems r(2)  = 0.67). These data indicate that NIRS can be used to quantify several key nutrients in willow leaves and stems including concentrations of plant secondary compounds which, depending on the bioactivity of the compound, may be targeted to feed iron-sensitive browsing animals.

  16. Feasibility of diffuse reflectance infrared Fourier spectroscopy (DRIFTS) to quantify iron-cyanide (Fe-CN) complexes in soil

    Science.gov (United States)

    Sut-Lohmann, Magdalena; Raab, Thomas

    2017-04-01

    Contaminated sites create a significant risk to human health, by poisoning drinking water, soil, air and as a consequence food. Continuous release of persistent iron-cyanide (Fe-CN) complexes from various industrial sources poses a high hazard to the environment and indicates the necessity to analyze considerable amount of samples. At the present time quantitative determination of Fe-CN concentration in soil usually requires a time consuming two step process: digestion of the sample (e.g., micro distillation system) and its analytical detection performed, e.g., by automated spectrophotometrical flow injection analysis (FIA). In order to determine the feasibility of diffuse reflectance infrared Fourier spectroscopy (DRIFTS) to quantify the Fe-CN complexes in soil matrix, 42 soil samples were collected (8 to 12.520 mg kg-1CN) indicating single symmetrical CN band in the range 2092 - 2084 cm-1. Partial least squares (PLS) calibration-validation model revealed IR response to CNtot exceeding 1268 mg kg-1 (limit of detection, LOD). Subsequently, leave-one-out cross-validation (LOO-CV) was performed on soil samples containing low CNtot (900 mg kg-1 resulted in LOD equal to 3494 mg kg-1. Our results indicate that spectroscopic data in combination with PLS statistics can efficiently be used to predict Fe-CN concentrations in soil. We conclude that the protocol applied in this study can strongly reduce the time and costs essential for the spatial and vertical screening of the site affected by complexed Fe-CN.

  17. Ecological risk assessment on heavy metals in soils: Use of soil diffuse reflectance mid-infrared Fourier-transform spectroscopy

    Science.gov (United States)

    Wang, Cheng; Li, Wei; Guo, Mingxing; Ji, Junfeng

    2017-02-01

    The bioavailability of heavy metals in soil is controlled by their concentrations and soil properties. Diffuse reflectance mid-infrared Fourier-transform spectroscopy (DRIFTS) is capable of detecting specific organic and inorganic bonds in metal complexes and minerals and therefore, has been employed to predict soil composition and heavy metal contents. The present study explored the potential of DRIFTS for estimating soil heavy metal bioavailability. Soil and corresponding wheat grain samples from the Yangtze River Delta region were analyzed by DRIFTS and chemical methods. Statistical regression analyses were conducted to correlate the soil spectral information to the concentrations of Cd, Cr, Cu, Zn, Pb, Ni, Hg and Fe in wheat grains. The principal components in the spectra influencing soil heavy metal bioavailability were identified and used in prediction model construction. The established soil DRIFTS-based prediction models were applied to estimate the heavy metal concentrations in wheat grains in the mid-Yangtze River Delta area. The predicted heavy metal concentrations of wheat grain were highly consistent with the measured levels by chemical analysis, showing a significant correlation (r2 > 0.72) with acceptable root mean square error RMSE. In conclusion, DRIFTS is a promising technique for assessing the bioavailability of soil heavy metals and related ecological risk.

  18. Evaluating degradation of silk's fibroin by attenuated total reflectance infrared spectroscopy: case study of ancient banners from Polish collections.

    Science.gov (United States)

    Koperska, M A; Łojewski, T; Łojewska, J

    2015-01-25

    In this study a part of research where artificially aged model samples were used as a guideline to the mechanism of degradation is presented. In previous work Bombyx Mori silk samples were exposed to various environments such as different oxygen, water vapour and volatile organic products content, all at the temperature of 150 °C [11]. Based on those results gathered with by Attenuated Total Reflectance/Fourier Transform Infrared Spectroscopy (ATR-FTIR) the degradation estimators were proposed and classified as follows: (1) Primary functional groups estimators EAmideI/II - intensity ratios of Amide I C=O stretching vibration to Amide II N-H in-plane bending and C-N stretching vibrations A1620/A1514. ECOOH - band 1318 cm(-1) integral to band integral of CH3 bending vibration band located at 1442 cm(-1)P1318/P1442. (2) Secondary conformational estimators EcC=O2 - intensity ratios within Amide I C=O stretching vibration of parallel β-sheet to antiparallel β-sheet A1620/A1699. In this work estimators were verified against estimators calculated from spectra of silk samples from 8 museum objects: 3 from 19th, 2 from 18th, 1 from 17th and 2 from 16th century including 3 banners from the storage resources of the Wawel Royal Castle in Cracow, Poland.

  19. Enhanced Single Seed Trait Predictions in Soybean (Glycine max) and Robust Calibration Model Transfer with Near-Infrared Reflectance Spectroscopy.

    Science.gov (United States)

    Hacisalihoglu, Gokhan; Gustin, Jeffery L; Louisma, Jean; Armstrong, Paul; Peter, Gary F; Walker, Alejandro R; Settles, A Mark

    2016-02-10

    Single seed near-infrared reflectance (NIR) spectroscopy predicts soybean (Glycine max) seed quality traits of moisture, oil, and protein. We tested the accuracy of transferring calibrations between different single seed NIR analyzers of the same design by collecting NIR spectra and analytical trait data for globally diverse soybean germplasm. X-ray microcomputed tomography (μCT) was used to collect seed density and shape traits to enhance the number of soybean traits that can be predicted from single seed NIR. Partial least-squares (PLS) regression gave accurate predictive models for oil, weight, volume, protein, and maximal cross-sectional area of the seed. PLS models for width, length, and density were not predictive. Although principal component analysis (PCA) of the NIR spectra showed that black seed coat color had significant signal, excluding black seeds from the calibrations did not impact model accuracies. Calibrations for oil and protein developed in this study as well as earlier calibrations for a separate NIR analyzer of the same design were used to test the ability to transfer PLS regressions between platforms. PLS models built from data collected on one NIR analyzer had minimal differences in accuracy when applied to spectra collected from a sister device. Model transfer was more robust when spectra were trimmed from 910 to 1679 nm to 955-1635 nm due to divergence of edge wavelengths between the two devices. The ability to transfer calibrations between similar single seed NIR spectrometers facilitates broader adoption of this high-throughput, nondestructive, seed phenotyping technology.

  20. The application of Near-Infrared Reflectance Spectroscopy (NIRS) to detect melamine adulteration of soya bean meal.

    Science.gov (United States)

    Haughey, Simon A; Graham, Stewart F; Cancouët, Emmanuelle; Elliott, Christopher T

    2013-02-15

    Soya bean products are used widely in the animal feed industry as a protein based feed ingredient and have been found to be adulterated with melamine. This was highlighted in the Chinese scandal of 2008. Dehulled soya (GM and non-GM), soya hulls and toasted soya were contaminated with melamine and spectra were generated using Near Infrared Reflectance Spectroscopy (NIRS). By applying chemometrics to the spectral data, excellent calibration models and prediction statistics were obtained. The coefficients of determination (R(2)) were found to be 0.89-0.99 depending on the mathematical algorithm used, the data pre-processing applied and the sample type used. The corresponding values for the root mean square error of calibration and prediction were found to be 0.081-0.276% and 0.134-0.368%, respectively, again depending on the chemometric treatment applied to the data and sample type. In addition, adopting a qualitative approach with the spectral data and applying PCA, it was possible to discriminate between the four samples types and also, by generation of Cooman's plots, possible to distinguish between adulterated and non-adulterated samples. Copyright © 2012 Elsevier Ltd. All rights reserved.

  1. Ecological risk assessment on heavy metals in soils: Use of soil diffuse reflectance mid-infrared Fourier-transform spectroscopy

    Science.gov (United States)

    Wang, Cheng; Li, Wei; Guo, Mingxing; Ji, Junfeng

    2017-01-01

    The bioavailability of heavy metals in soil is controlled by their concentrations and soil properties. Diffuse reflectance mid-infrared Fourier-transform spectroscopy (DRIFTS) is capable of detecting specific organic and inorganic bonds in metal complexes and minerals and therefore, has been employed to predict soil composition and heavy metal contents. The present study explored the potential of DRIFTS for estimating soil heavy metal bioavailability. Soil and corresponding wheat grain samples from the Yangtze River Delta region were analyzed by DRIFTS and chemical methods. Statistical regression analyses were conducted to correlate the soil spectral information to the concentrations of Cd, Cr, Cu, Zn, Pb, Ni, Hg and Fe in wheat grains. The principal components in the spectra influencing soil heavy metal bioavailability were identified and used in prediction model construction. The established soil DRIFTS-based prediction models were applied to estimate the heavy metal concentrations in wheat grains in the mid-Yangtze River Delta area. The predicted heavy metal concentrations of wheat grain were highly consistent with the measured levels by chemical analysis, showing a significant correlation (r2 > 0.72) with acceptable root mean square error RMSE. In conclusion, DRIFTS is a promising technique for assessing the bioavailability of soil heavy metals and related ecological risk. PMID:28198802

  2. A novel, direct, reagent-free method for the detection of beeswax adulteration by single-reflection attenuated total reflectance mid-infrared spectroscopy.

    Science.gov (United States)

    Maia, Miguel; Barros, Ana I R N A; Nunes, Fernando M

    2013-03-30

    In this work, a novel, direct, reagent-free method for the detection of beeswax adulteration by paraffin, microcrystalline wax, tallow and stearic acid using single-reflection attenuated total reflectance mid-infrared spectroscopy was developed. The use of the absorbance ratios of [Formula: see text] , [Formula: see text] and [Formula: see text] allows a minimum of 5% paraffin/microcrystalline wax and tallow adulteration and 0.5% stearic acid adulteration of beeswax to be detected. The upper and lower critical limits for beeswax authenticity were established from the analysis of virgin beeswax and were validated by independent analysis of real sheet and comb beeswax samples using high-temperature gas chromatography with flame-ionization detection. In addition to its simplicity with respect to sample handling, the amount of sample and the time needed are far less than those required in previously described methods, which are based on chemical analysis and chromatographic techniques. These advantages result in time and cost savings, an increase in the number of samples that can be analyzed, and, most importantly, the detection of the main beeswax adulterants using a single method.

  3. Determination of the factors governing soil erodibility using hyperspectral visible and near-infrared reflectance spectroscopy

    Science.gov (United States)

    Wang, Guoqiang; Fang, Qingqing; Teng, Yanguo; Yu, Jingshan

    2016-12-01

    Soil erodibility, which is difficult to estimate and upscaling, was determined in this study using multiple spectral models of soil properties (soil organic matter (SOM), water-stable aggregates (WSA) > 0.25 mm, the geometric mean radius (Dg)). Herein, the soil erodibility indicators were calculated, and soil properties were quantitatively analyzed based on laboratory simulation experiments involving two selected contrasting soils. In addition, continuous wavelet transformation was applied to the reflectance spectra (350-2500 nm) of 65 soil samples from the study area. To build the relationship, the soil properties that control erodibility were identified prior to the spectral analysis. In this study, the SOM, Dg and WSA >0.25 mm were selected to represent the most significant soil properties controlling erodibility and describe the erodibility indicator based on a logarithmic regression model as a function of SOM or WSA > 0.25 mm. Five, six and three wavelet features were observed to calibrate the estimated soil properties model, and the best performance was obtained with a combination feature regression model for SOM (R2 = 0.86, p 0.25 mm (R2 = 0.61, p 0.25 mm and Dg were not significantly different compared with the calibrated dataset. The synthesized spectral models of soil properties, and the formation of a new equation for soil erodibility transformed from the spectral models of soil properties are presented in this study. These results show that a spectral analytical approach can be applied to complex datasets and provide new insights into emerging dynamic variation with erodibility estimation.

  4. Visible and Near-Infrared Diffuse Reflectance Spectroscopy for Prediction of Soil Properties near a Copper Smelter

    Institute of Scientific and Technical Information of China (English)

    XIE Xian-Li; PAN Xian-Zhang; SUN Bo

    2012-01-01

    Spatial and temporal monitoring of soil properties in smelting regions requires collection of a large number of samples followed by laboratory cumbersome and time-consuming measurements.Visible and near-infrared diffuse reflectance spectroscopy (VNIR-DRS) provides a rapid and inexpensive tool to predict various soil properties simultaneously.This study evaluated the suitability of VNIR-DRS for predicting soil properties,including organic matter (OM),pH,and heavy metals (Cu,Pb,Zn,Cd,and Fe),using a total of 254 samples collected in soil profiles near a large copper smelter in China.Partial least square regression (PLSR) with cross-validation was used to relate soil property data to the reflectance spectral data by applying different preprocessing strategies.The performance of VNIR-DRS calibration models was evaluated using the coefficient of determination in cross-validation (Rcv2) and the ratio of standard deviation to the root mean standard error of cross-validation (SD/RMSEcv).The models provided fairly accurate predictions for OM and Fe (Rcv2 > 0.80,SD/RMSEcv > 2.00),less accurate but acceptable for screening purposes for pH,Cu,Pb,and Cd (050 < Rcv2 < 0.80,1.40 < SD/RMSEcv < 2.00),and poor accuracy for Zn (Rcv2< 0.50,SD/RMSEcv < 1.40).Because soil properties in contaminated areas generally show large variation,a comparative large number of calibrating samples,which are variable enough and uniformly distributed,are necessary to create more accurate and robust VNIR-DRS calibration models.This study indicated that VNIR-DRS technique combined with continuously enriched soil spectral library could be a nondestructive alternative for soil environment monitoring.

  5. Dehydration of Uranyl Nitrate Hexahydrate to Uranyl Nitrate Trihydrate under Ambient Conditions as Observed via Dynamic Infrared Reflectance Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, Timothy J.; Sweet, Lucas E.; Meier, David E.; Mausolf, Edward J.; Kim, Eunja; Weck, Philippe F.; Buck, Edgar C.; McNamara, Bruce K.

    2015-05-22

    the hexahydrate [UO2(NO3)2(H2O)6] (UNH) and the trihydrate [UO2(NO3)2(H2O)3] (UNT) forms. Their stabilities depend on both relative humidity and temperature. Both phases have previously been studied by infrared transmission spectroscopy, but the data were limited by both instrumental resolution and the ability to prepare the samples as pellets without desiccating them. We report time-resolved infrared (IR) measurements using an integrating sphere that allow us to observe the transformation from the hexahydrate to the trihydrate simply by flowing dry nitrogen gas over the sample. Hexahydrate samples were prepared and confirmed via known XRD patterns, then measured in reflectance mode. The hexahydrate has a distinct uranyl asymmetric stretch band at 949.0 cm-1 that shifts to shorter wavelengths and broadens as the sample dehydrates and recrystallizes to the trihydrate, first as a blue edge shoulder but ultimately resulting in a doublet band with reflectance peaks at 966 and 957 cm-1. The data are consistent with transformation from UNH to UNT since UNT has two non-equivalent UO22+ sites. The dehydration of UO2(NO3)2(H2O)6 to UO2(NO3)2(H2O)3 is both a morphological and structural change that has the lustrous lime green crystals changing to the dull greenish yellow of the trihydrate. Crystal structures and phase transformation were confirmed theoretically using DFT calculations and experimentally via microscopy methods. Both methods showed a transformation with two distinct sites for the uranyl cation in the trihydrate, as opposed to a single crystallographic site in the hexahydrate.

  6. Comparative study of Fourier transform infrared spectroscopy in transmission, attenuated total reflection, and total reflection modes for the analysis of plastics in the cultural heritage field.

    Science.gov (United States)

    Picollo, Marcello; Bartolozzi, Giovanni; Cucci, Costanza; Galeotti, Monica; Marchiafava, Veronica; Pizzo, Benedetto

    2014-01-01

    This study was completed within the framework of two research projects dealing with the conservation of contemporary artworks. The first is the Seventh Framework Project (FP7) of the European Union, Preservation of Plastic ARTefacts in Museum Collections (POPART), spanning years 2008-2012, and the second is the Italian project funded by the Tuscan Region, Preventive Conservation of Contemporary Art (Conservazione Preventiva dell'Arte Contemporanea (COPAC)), spanning 2011-2013. Both of these programs pointed out the great importance of having noninvasive and portable analytical techniques that can be used to investigate and characterize modern and contemporary artworks, especially those consisting of synthetic polymers. Indeed, despite the extensive presence of plastics in museum collections, there is still a lack of analytical tools for identifying, characterizing, and setting up adequate conservation strategies for these materials. In this work, the potentials of in situ and noninvasive Fourier transform infrared (FT-IR) spectroscopy, implemented by means of portable devices that operate in reflection mode, are investigated with a view to applying the results in large-scale surveys of plastic objects in museums. To this end, an essential prerequisite are the reliability of spectral data acquired in situ and the availability of spectral databases acquired from reference materials. A collection of polymeric samples, which are available commercially as ResinKit, was analyzed to create a reference spectral archive. All the spectra were recorded using three FT-IR configurations: transmission (trans), attenuated total reflection (ATR), and total reflection (TR). A comparative evaluation of the data acquired using the three instrumental configurations is presented, together with an evaluation of the similarity percentages and a discussion of the critical cases.

  7. The applicability of reflectance micro-Fourier-transform infrared spectroscopy for the detection of synthetic microplastics in marine sediments.

    Science.gov (United States)

    Harrison, Jesse P; Ojeda, Jesús J; Romero-González, María E

    2012-02-01

    Synthetic microplastics (≤5-mm fragments) are globally distributed contaminants within coastal sediments that may transport organic pollutants and additives into food webs. Although micro-Fourier-transform infrared (micro-FT-IR) spectroscopy represents an ideal method for detecting microplastics in sediments, this technique lacks a standardized operating protocol. Herein, an optimized method for the micro-FT-IR analysis of microplastics in vacuum-filtered sediment retentates was developed. Reflectance micro-FT-IR analyses of polyethylene (PE) were compared with attenuated total reflectance FT-IR (ATR-FT-IR) measurements. Molecular mapping as a precursor to the imaging of microplastics was explored in the presence and absence of 150-μm PE fragments, added to sediment at concentrations of 10, 100, 500 and 1000ppm. Subsequently, polymer spectra were assessed across plastic-spiked sediments from fifteen offshore sites. While all spectra obtained of evenly shaped plastics were typical to PE, reflectance micro-FT-IR measurements of irregularly shaped materials must account for refractive error. Additionally, we provide the first evidence that mapping successfully detects microplastics without their visual selection for characterization, despite this technique relying on spectra from small and spatially separated locations. Flotation of microplastics from sediments only enabled a fragment recovery rate of 61 (±31 S.D.) %. However, mapping 3-mm(2) areas (within 47-mm filters) detected PE at spiking concentrations of 100ppm and above, displaying 69 (±12 S.D.) % of the fragments in these locations. Additionally, mapping detected a potential PE fragment in a non-spiked retentate. These data have important implications for research into the imaging of microplastics. Specifically, the sensitivity and spatial resolution of the present protocol may be improved by visualizing the entire filter with high-throughput detection techniques (e.g., focal plane array-based imaging

  8. Simultaneous monitoring of curing shrinkage and degree of cure of thermosets by attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy.

    Science.gov (United States)

    Fernàndez-Francos, Xavier; Kazarian, Sergei G; Ramis, Xavier; Serra, Àngels

    2013-12-01

    We present a novel methodology to simultaneously monitor of the degree of cure and curing shrinkage of thermosetting formulations. This methodology is based on the observation of changes in the infrared absorption of reactive functional groups and the groups used as a standard reference for normalization. While the optical path length is exact and controlled in transmission infrared spectroscopy, in attenuated total reflection Fourier transform infrared (ATR FT-IR), the exact determination of volume changes requires the measurement of the refractive indices of the studied system throughout the curing process or at least an indirect parallel measurement of this property. The methodology presented here allows one to achieve quantitative measurements of the degree of cure and shrinkage for thermosets using in situ ATR FT-IR spectroscopy.

  9. Predicting timothy mineral concentrations, dietary cation-anion difference, and grass tetany index by near-infrared reflectance spectroscopy.

    Science.gov (United States)

    Tremblay, G F; Nie, Z; Bélanger, G; Pelletier, S; Allard, G

    2009-09-01

    The mineral concentration of forage grasses plays a significant role in 2 metabolic disorders in dairy cattle production, namely, hypocalcemia (milk fever) and hypomagnesemia (grass tetany). Risks of occurrence of these 2 metabolic disorders can be evaluated by determining the dietary cation-anion difference (DCAD) and the grass tetany (GT) index of forages and specific rations. The objective of this study was to evaluate the feasibility of predicting timothy (Phleum pratense L.) mineral concentrations of Na, K, Ca, Mg, Cl, S, and P, the DCAD, and the GT index by near-infrared reflectance spectroscopy (NIRS). Timothy samples (n = 1,108) were scanned using NIRS and analyzed for the concentration of 7 mineral elements. Calculations of the DCAD were made using 3 different formulas, and the GT index was also calculated. Samples were divided into calibration (n = 240) and validation (n = 868) sets. The calibration, cross-validation, and prediction for mineral concentrations, the DCAD, and the GT index were performed using modified partial least squares regression. Concentrations of K, Ca, Mg, Cl, and P were successfully predicted with coefficients of determination of prediction (R(P)2) of 0.69 to 0.92 and coefficients of variation of prediction (CV(P)) ranging from 6.6 to 11.4%. The prediction of Na and S concentrations failed, with respective R(P)2 of 0.58 and 0.53 and CV(P) of 82.2 and 12.9%. The 3 calculated DCAD and the GT index were predicted successfully, with R(P)2 >0.90 and CV(P) <20%. Our results confirm the feasibility of using NIRS to predict K, Ca, Mg, and Cl concentrations, as well as the DCAD and the GT index, in timothy.

  10. Classification and quantification analysis of peach kernel from different origins with near-infrared diffuse reflection spectroscopy

    Directory of Open Access Journals (Sweden)

    Wei Liu

    2014-01-01

    Full Text Available Background: Peach kernels which contain kinds of fatty acids play an important role in the regulation of a variety of physiological and biological functions. Objective: To establish an innovative and rapid diffuse reflectance near-infrared spectroscopy (DR-NIR analysis method along with chemometric techniques for the qualitative and quantitative determination of a peach kernel. Materials and Methods: Peach kernel samples from nine different origins were analyzed with high-performance liquid chromatography (HPLC as a reference method. DR-NIR is in the spectral range 1100-2300 nm. Principal component analysis (PCA and partial least squares regression (PLSR algorithm were applied to obtain prediction models, The Savitzky-Golay derivative and first derivative were adopted for the spectral pre-processing, PCA was applied to classify the varieties of those samples. For the quantitative calibration, the models of linoleic and oleinic acids were established with the PLSR algorithm and the optimal principal component (PC numbers were selected with leave-one-out (LOO cross-validation. The established models were evaluated with the root mean square error of deviation (RMSED and corresponding correlation coefficients (R2 . Results: The PCA results of DR-NIR spectra yield clear classification of the two varieties of peach kernel. PLSR had a better predictive ability. The correlation coefficients of the two calibration models were above 0.99, and the RMSED of linoleic and oleinic acids were 1.266% and 1.412%, respectively. Conclusion: The DR-NIR combined with PCA and PLSR algorithm could be used efficiently to identify and quantify peach kernels and also help to solve variety problem.

  11. Quantitative determination of competitive molecular adsorption on gold nanoparticles using attenuated total reflectance-Fourier transform infrared spectroscopy.

    Science.gov (United States)

    Tsai, De-Hao; Davila-Morris, Melissa; DelRio, Frank W; Guha, Suvajyoti; Zachariah, Michael R; Hackley, Vincent A

    2011-08-02

    Surface-sensitive quantitative studies of competitive molecular adsorption on nanoparticles were conducted using a modified attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy method. Adsorption isotherms for thiolated poly(ethylene glycol) (SH-PEG) on gold nanoparticles (AuNPs) as a function of molecular mass (1, 5, and 20 kDa) were characterized. We find that surface density of SH-PEG on AuNPs is inversely proportional to the molecular mass (M(m)). Equilibrium binding constants for SH-PEG, obtained using the Langmuir adsorption model, show the binding affinity for SH-PEG is proportional to M(m). Simultaneous competitive adsorption between mercaptopropionic acid (MPA) and 5 kDa SH-PEG (SH-PEG5K) was investigated, and we find that MPA concentration is the dominant factor influencing the surface density of both SH-PEG5K and MPA, whereas the concentration of SH-PEG5K affects only SH-PEG5K surface density. Electrospray differential mobility analysis (ES-DMA) was employed as an orthogonal characterization technique. ES-DMA results are consistent with the results obtained by ATR-FTIR, confirming our conclusions about the adsorption process in this system. Ligand displacement competitive adsorption, where the displacing molecular species is added after completion of the ligand surface binding, was also interrogated by ATR-FTIR. Results indicate that for SH-PEG increasing M(m) yields greater stability on AuNPs when measured against displacement by bovine serum albumin (BSA) as a model serum protein. In addition, the binding affinity of BSA to AuNPs is inhibited for SH-PEG conjugated AuNPs, an effect that is enhanced at higher SH-PEG M(m) values.

  12. Applicability of near-infrared reflectance spectroscopy (NIRS) for determination of crude protein content in cowpea (Vigna unguiculata) leaves.

    Science.gov (United States)

    Towett, Erick K; Alex, Merle; Shepherd, Keith D; Polreich, Severin; Aynekulu, Ermias; Maass, Brigitte L

    2013-01-01

    There is uncertainty on how generally applicable near-infrared reflectance spectroscopy (NIRS) calibrations are across genotypes and environments, and this study tests how well a single calibration performs across a wide range of conditions. We also address the optimization of NIRS to perform the analysis of crude protein (CP) content in a variety of cowpea accessions (n = 561) representing genotypic variation as well as grown in a wide range of environmental conditions in Tanzania and Uganda. The samples were submitted to NIRS analysis and a predictive calibration model developed. A modified partial least-squares regression with cross-validation was used to evaluate the models and identify possible spectral outliers. Calibration statistics for CP suggests that NIRS can predict this parameter in a wide range of cowpea leaves from different agro-ecological zones of eastern Africa with high accuracy (R (2)cal = 0.93; standard error of cross-validation = 0.74). NIRS analysis improved when a calibration set was developed from samples selected to represent the range of spectral variability. We conclude from the present results that this technique is a good alternative to chemical analysis for the determination of CP contents in leaf samples from cowpea in the African context, as one of the main advantages of NIRS is the large number of compounds that can be measured at once in the same sample, thus substantially reducing the cost per analysis. The current model is applicable in predicting the CP content of young cowpea leaves for human nutrition from different agro-ecological zones and genetic materials, as cowpea leaves are one of the popular vegetables in the region.

  13. Cow-specific diet digestibility predictions based on near-infrared reflectance spectroscopy scans of faecal samples.

    Science.gov (United States)

    Mehtiö, T; Rinne, M; Nyholm, L; Mäntysaari, P; Sairanen, A; Mäntysaari, E A; Pitkänen, T; Lidauer, M H

    2016-04-01

    This study was designed to obtain information on prediction of diet digestibility from near-infrared reflectance spectroscopy (NIRS) scans of faecal spot samples from dairy cows at different stages of lactation and to develop a faecal sampling protocol. NIRS was used to predict diet organic matter digestibility (OMD) and indigestible neutral detergent fibre content (iNDF) from faecal samples, and dry matter digestibility (DMD) using iNDF in feed and faecal samples as an internal marker. Acid-insoluble ash (AIA) as an internal digestibility marker was used as a reference method to evaluate the reliability of NIRS predictions. Feed and composite faecal samples were collected from 44 cows at approximately 50, 150 and 250 days in milk (DIM). The estimated standard deviation for cow-specific organic matter digestibility analysed by AIA was 12.3 g/kg, which is small considering that the average was 724 g/kg. The phenotypic correlation between direct faecal OMD prediction by NIRS and OMD by AIA over the lactation was 0.51. The low repeatability and small variability estimates for direct OMD predictions by NIRS were not accurate enough to quantify small differences in OMD between cows. In contrast to OMD, the repeatability estimates for DMD by iNDF and especially for direct faecal iNDF predictions were 0.32 and 0.46, respectively, indicating that developing of NIRS predictions for cow-specific digestibility is possible. A data subset of 20 cows with daily individual faecal samples was used to develop an on-farm sampling protocol. Based on the assessment of correlations between individual sample combinations and composite samples as well as repeatability estimates for individual sample combinations, we found that collecting up to three individual samples yields a representative composite sample. Collection of samples from all the cows of a herd every third month might be a good choice, because it would yield a better accuracy.

  14. A rapid and sensitive method for the evaluation of cereal grains in bioethanol production using near infrared reflectance spectroscopy.

    Science.gov (United States)

    Pohl, Ferdinand; Senn, Thomas

    2011-02-01

    The potential of near infrared spectroscopy (NIRS) for determining fermentable substance and also ethanol yield in wheat, rye and triticale grains as a feedstock for fuel ethanol production was investigated. The total sample set contained 480 samples of 10 types of wheat, 24 types of triticale and 6 types of rye, which were grown on 10 locations in Germany from 2006 to 2008. Samples were scanned by NIRS as whole or ground grains, and their reference values regressed against different spectral transformations by partial least squares regression (PLS-1). Ground grains were scanned on a dispersive NIR-Spectrometer. Whole grains were scanned on a diode array NIR-Spectrometer. Principal Component Analysis (PCA) revealed that samples could be classified by crop season, growth location and species. It is shown that near infrared spectroscopy is an appropriate and useful tool for prediction of biofuel yield for both industry and research.

  15. Infrared spectroscopy in astronomy

    Science.gov (United States)

    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.

  16. Predicting the effect of proteolysis on ruminal crude protein degradation of legume and grass silages using near-infrared reflectance spectroscopy.

    Science.gov (United States)

    Hoffman, P C; Brehm, N M; Combs, D K; Bauman, L M; Peters, J B; Undersander, D J

    1999-04-01

    Two studies were conducted to assess whether routine applications of near infrared reflectance spectroscopy could predict the effects of silage proteolysis on ruminal crude protein (CP) degradation of legume and grass silages. A preliminary study was conducted to assess the effect of laboratory drying method on ruminal CP degradation of silages. Thirty legume and grass silages were freeze-, oven-, or microwave-dried and incubated in situ in the ventral rumen of three ruminally cannulated cows for 24 h. Freeze-drying was considered least likely to alter ruminal CP degradation of the silages; therefore, oven- and microwave-drying were compared using first-order regression with freeze-drying. Oven-drying for 48 h at 55 degrees C compared favorably (R2 = 0.84) with freeze-drying. Microwave-drying resulted in a large bias (2.84 g/10(-1) kg of CP) and was poorly related (R2 = 0.48) to freeze-drying. In a second study, alfalfa and timothy were cut at three maturities and allowed to wilt for 0, 10, 24, 32, 48, and 54 h. Forages were ensiled in triplicate cylindrical mini silos and allowed to ferment for 120 d. After fermentation, silages were oven-dried, ground, and scanned on a near-infrared reflectance spectrophotometer. Duplicate, dried, 2-mm ground silage samples were incubated in the ventral rumen of three ruminally cannulated cows for 24 h. Forage species, maturity, and wilting time significantly affected 24-h ruminal CP degradation of the silages. Near-infrared reflectance spectroscopy accurately predicted (R2 = 0.91) 24-h ruminal CP degradation of silages. Data suggest near-infrared reflectance spectroscopy can accurately assess the effects of forage species, maturity, and wilting time (proteolysis) on 24-h ruminal CP degradation of legume and grass silages.

  17. Grazing-angle fiber-optic fourier transform infrared reflection-absorption spectroscopy for the in situ detection and quantification of two active pharmaceutical ingredients on glass.

    Science.gov (United States)

    Perston, Benjamin B; Hamilton, Michelle L; Williamson, Bryce E; Harland, Peter W; Thomson, Mary A; Melling, Peter J

    2007-02-01

    Fourier transform infrared reflection-absorption spectroscopy has been used with a fiber-optic grazing-angle reflectance probe as a rapid, in situ method for trace surface analysis of acetaminophen and aspirin at loadings of approximately 0-2 microg cm(-2) on glass. Partial least-squares multivariate regression permits the loadings to be quantified, simultaneously, with root-mean-squared errors of prediction of RMSEP approximately 0.1 microg cm(-2) for both compounds. The detection limits are estimated to be LD approximately 0.2 microg cm(-2).

  18. Single-pass attenuated total reflection Fourier transform infrared spectroscopy for the prediction of protein secondary structure.

    Science.gov (United States)

    Smith, Brandye M; Oswald, Lisa; Franzen, Stefan

    2002-07-15

    Principal component regression (PCR) was applied to a spectral library of proteins in H2O solution acquired by single-pass attenuated total reflectance (ATR) Fourier transform infrared (FT-IR) spectroscopy. PCR was used to predict the secondary structure content, principally alpha-helical and the beta-sheet content, of proteins within a spectral library. Quantitation of protein secondary structure content was performed as a proof of principle that use of single-pass ATR-FT-IR is an appropriate method for protein secondary structure analysis. The ATR-FT-IR method permits acquisition of the entire spectral range from 700 to 3900 cm(-1) without significant interference from water bands. An "inside model space" bootstrap and a genetic algorithm (GA) were used to improve prediction results. Specifically, the bootstrap was utilized to increase the number of replicates for adequate training and validation of the PCR model. The GA was used to optimize PCR parameters, particularly wavenumber selection. The use of the bootstrap allowed for adequate representation of variability in the amide A, amide B, and C-H stretching regions due to differing levels of sample hydration. Implementation of the bootstrap improved the robustness of the PCR models significantly; however, the use of a GA only slightly improved prediction results. Two spectral libraries are presented where one was better suited for beta-sheet content prediction and the other for alpha-helix content prediction. The GA-optimized PCR method for alpha-helix content prediction utilized 120 wavenumbers within the amide I, II, A, B, and IV and the C-H stretching regions and 18 factors. For beta-sheet content predictions, 580 wavenumbers within the amide I, II, A, and B and the C-H stretching regions and 18 factors were used. The validation results using these two methods yielded an average absolute error of 1.7% for alpha-helix content prediction and an average absolute error of 2.3% for beta-sheet content prediction

  19. Rapid determination of carbohydrates, ash, and extractives contents of straw using attenuated total reflectance fourier transform mid-infrared spectroscopy.

    Science.gov (United States)

    Tamaki, Yukihiro; Mazza, Giuseppe

    2011-06-22

    Analysis of the chemical components of lignocellulosic biomass is essential to understanding its potential for utilization. Mid-infrared spectroscopy and partial least-squares regression were used for rapid measurement of the carbohydrate (total glycans; glucan; xylan; galactan; arabinan; mannan), ash, and extractives content of triticale and wheat straws. Calibration models for total glycans, glucan, and extractives showed good and excellent predictive performance on the basis of slope, r², RPD, and R/SEP criteria. The xylan model showed good and acceptable predictive performance. However, the ash model was evaluated as providing only approximate quantification and screening. The models for galactan, arabinan, and mannan indicated poor and insufficient prediction for application. Most models could predict both triticale and wheat straw samples with the same degree of accuracy. Mid-infrared spectroscopic techniques coupled with partial least-squares regression can be used for rapid prediction of total glycans, glucan, xylan, and extractives in triticale and wheat straw samples.

  20. 近红外光谱检测技术在肉类工业中的应用%Application of Near Infrared Reflectance Spectroscopy in Meat Industry

    Institute of Scientific and Technical Information of China (English)

    开晗; 孔保华

    2011-01-01

    近年来,近红外光谱技术(near infrared reflectance spectroscopy,NIRS)已经成为肉和肉产品品质检测中最为有效、先进的方法之一。本文回顾了应用NIRS技术对食品化学成分、物理性质和感官指标的检测,说明了NIRS技术在肉品分级制度中的应用,并讨论了NIRS在肉品工业上的应用前景。%In recent years, near infrared reflectance spectroscopy (NIRS) technology has developed into the most efficient and advanced method for the prediction of the quality of meat and meat products. This review focuses on current applications of near infrared reflectance spectroscopy to determine quality parameters of meat and meat products like chemical composition, physical properties and sensory attributes and to grade meat and meat products. Moreover its future applications in the meat industry are analyzed.

  1. Mid-infrared upconversion spectroscopy

    DEFF Research Database (Denmark)

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

    2016-01-01

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

  2. Development and validation of a method for active drug identification and content determination of ranitidine in pharmaceutical products using near-infrared reflectance spectroscopy: a parametric release approach.

    Science.gov (United States)

    Rosa, Sílvia S; Barata, Pedro A; Martins, José M; Menezes, José C

    2008-05-15

    In this paper we describe the strategy used in the development and validation of a near-infrared diffuse reflectance spectroscopy method for identification and quantification of ranitidine in pharmaceutical products (granulates, cores and coated tablets) at-line, with a fiber optic probe. This method was developed in a pharmaceutical industry for routine application, to replace reference methods and was submitted and approved to the National Medicine Regulatory Agency (Infarmed). We consider that this is the first step of a broader parametric release approach to pharmaceutical products.

  3. Near-infrared spectroscopy

    Directory of Open Access Journals (Sweden)

    Virendra Jain

    2015-01-01

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

  4. Infrared heterodyne spectroscopy in astronomy

    Science.gov (United States)

    Betz, A.

    1980-01-01

    A heterodyne spectrometer was constructed and applied to problems in infrared astronomical spectroscopy. The instrument offers distinct observational advantages for the detection and analysis of individual spectral lines at Doppler-limited resolution. Observations of carbon dioxide in planetary atmospheres and ammonia in circumstellar environments demonstrate the substantial role that infrared heterodyne techniques will play in the astronomical spectroscopy of the future.

  5. Fourier transform infrared-attenuated total reflectance (FTIR-ATR spectroscopy and chemometric techniques for the determination of adulteration in petrodiesel/biodiesel blends

    Directory of Open Access Journals (Sweden)

    Armando Guerrero Peña

    2014-06-01

    Full Text Available We propose an analytical method based on fourier transform infrared-attenuated total reflectance (FTIR-ATR spectroscopy to detect the adulteration of petrodiesel and petrodiesel/palm biodiesel blends with African crude palm oil. The infrared spectral fingerprints from the sample analysis were used to perform principal components analysis (PCA and to construct a prediction model using partial least squares (PLS regression. The PCA results separated the samples into three groups, allowing identification of those subjected to adulteration with palm oil. The obtained model shows a good predictive capacity for determining the concentration of palm oil in petrodiesel/biodiesel blends. Advantages of the proposed method include cost-effectiveness and speed; it is also environmentally friendly.

  6. Fiber-optic fourier transform mid-infrared reflectance spectroscopy: a suitable technique for in situ studies of mural paintings.

    Science.gov (United States)

    Miliani, C; Rosi, F; Borgia, I; Benedetti, P; Brunetti, B G; Sgamellotti, A

    2007-03-01

    A prototypical in situ noninvasive study of ancient mural painting materials has been carried out using an easily manageable fiber-optic Fourier transform mid-infrared (mid-FT-IR) reflectance spectrophotometer. The reported object of the study is the Renaissance fresco by Pietro Vannucci, called il Perugino, located in the church of Santa Maria delle Lacrime (1521, Trevi, Perugia Italy). For the first classification and interpretation of infrared spectra, principal components analysis was used. Spectral artifacts due to lacunas, restoration materials, or alteration products have been identified, as well as two different secco refinements bound in a tempera medium. For the characterization of inorganic pigments, mid-FT-IR spectra have been integrated with other data obtained through in situ X-ray fluorescence (XRF) elemental analysis. This complementary noninvasive approach led to the characterization of Perugino's pigments, even in the presence of complex mixtures. The mid-FT-IR noninvasive technique, in combination with XRF, is thus recommended as a valuable first approach for the examination of mural paintings, permitting the assessment of the execution technique as well as contributing to the evaluation of the conservation state.

  7. The application of diffuse reflectance infrared spectroscopy and temperature-programmed desorption to investigate the interaction of methanol on eta-alumina.

    Science.gov (United States)

    McInroy, Alastair R; Lundie, David T; Winfield, John M; Dudman, Chris C; Jones, Peter; Lennon, David

    2005-11-22

    The adsorption of methanol and its subsequent transformation to form dimethyl ether (DME) on a commercial grade eta-alumina catalyst has been investigated using a combination of mass selective temperature-programmed desorption (TPD) and diffuse reflectance infrared spectroscopy (DRIFTS). The infrared spectrum of a saturated overlayer of methanol on eta-alumina shows the surface to be comprised of associatively adsorbed methanol and chemisorbed methoxy species. TPD shows methanol and DME to desorb with respective maxima at 380 and 480 K, with desorption detectable for both molecules up to ca. 700 K. At 673 K, infrared spectroscopy reveals the formation of a formate species; the spectral line width of the antisymmetric C-O stretch indicates the adoption of a high symmetry adsorbed state. Conventional TPD using a tubular reactor, combined with mass spectrometric analysis of the gas stream exiting the IR cell, indicate hydrogen and methane evolution to be associated with formation of the surface formate group and CO evolution with its decomposition. A reaction scheme is proposed for the generation and decomposition of this important reaction intermediate. The overall processes involved in (i) the adsorption/desorption of methanol, (ii) the transformation of methanol to DME, and (iii) the formation and decomposition of formate species are discussed within the context of a recently developed four-site model for the Lewis acidity of eta-alumina.

  8. An approach by using near-infrared diffuse reflectance spectroscopy and resin adsorption for the determination of copper, cobalt and nickel ions in dilute solution.

    Science.gov (United States)

    Sheng, Nan; Cai, Wensheng; Shao, Xueguang

    2009-07-15

    Near-infrared spectroscopy (NIRS) has been proved to be a powerful analytical tool and used in various fields, it is seldom, however, used in the analysis of metal ions in solutions. A method for quantitative determination of metal ions in solution is developed by using resin adsorption and near-infrared diffuse reflectance spectroscopy (NIRDRS). The method makes use of the resin adsorption for gathering the analytes from a dilute solution, and then NIRDRS of the adsorbate is measured. Because both the information of the metal ions and their interaction with the functional group of resin can be reflected in the spectrum, quantitative determination is achieved by using multivariate calibration technique. Taking copper (Cu(2+)), cobalt (Co(2+)) and nickel (Ni(2+)) as the analyzing targets and D401 resin as the adsorbent, partial least squares (PLS) model is built from the NIRDRS of the adsorbates. The results show that the concentrations that can be quantitatively detected are as low as 1.00, 1.98 and 1.00 mg L(-1) for Cu(2+), Co(2+) and Ni(2+), respectively, and the coexistent ions do not influence the determination.

  9. Green method by diffuse reflectance infrared spectroscopy and spectral region selection for the quantification of sulphamethoxazole and trimethoprim in pharmaceutical formulations

    Directory of Open Access Journals (Sweden)

    Fabiana E.B. da Silva

    2016-03-01

    Full Text Available An alternative method for the quantification of sulphametoxazole (SMZ and trimethoprim (TMP using diffuse reflectance infrared Fourier-transform spectroscopy (DRIFTS and partial least square regression (PLS was developed. Interval Partial Least Square (iPLS and Synergy Partial Least Square (siPLS were applied to select a spectral range that provided the lowest prediction error in comparison to the full-spectrum model. Fifteen commercial tablet formulations and forty-nine synthetic samples were used. The ranges of concentration considered were 400 to 900 mg g-1SMZ and 80 to 240 mg g-1 TMP. Spectral data were recorded between 600 and 4000 cm-1 with a 4 cm-1 resolution by Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS. The proposed procedure was compared to high performance liquid chromatography (HPLC. The results obtained from the root mean square error of prediction (RMSEP, during the validation of the models for samples of sulphamethoxazole (SMZ and trimethoprim (TMP using siPLS, demonstrate that this approach is a valid technique for use in quantitative analysis of pharmaceutical formulations. The selected interval algorithm allowed building regression models with minor errors when compared to the full spectrum PLS model. A RMSEP of 13.03 mg g-1for SMZ and 4.88 mg g-1 for TMP was obtained after the selection the best spectral regions by siPLS.

  10. Attenuated Total Reflection Fourier Transform Infrared Spectroscopy (ATR FT-IR) Applied to Study the Distribution of Ink Components in Printed Newspapers.

    Science.gov (United States)

    Gómez, Nuria; Molleda, Cristina; Quintana, Ester; Carbajo, José M; Rodríguez, Alejandro; Villar, Juan C

    2016-09-01

    A new method was developed to study how the oil and cyan pigments of cold-set ink are distributed in newspaper thickness. The methodology involved laboratory printing followed by delamination of the printed paper. The unprinted side, printed side, and resulting layers were analyzed using attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR). Three commercial newspapers and black and cyan cold-set inks were chosen for the study. Attenuated total reflection Fourier transform infrared spectroscopy enabled the proportion of oil and cyan pigment on the printed surface and throughout the sheet thickness to be measured. Oil percentage was evaluated as the area increment of the region from 2800 cm(-1) to 3000 cm(-1) The relative amount of cyan pigment was determined as the area of the absorption band at 730 cm(-1) The ink oil was found mainly below half the paper thickness, whereas the pigment was detected at the layers closer to the printed surface, at a depth penetration of less than 15 µm (20% of thickness). Distribution of these two components in paper thickness depended on the type of cold-set ink, the amount of ink transferred, and the newspaper properties.

  11. Detection and quantification of anionic detergent (lissapol) in milk using attenuated total reflectance-Fourier Transform Infrared spectroscopy.

    Science.gov (United States)

    Jaiswal, Pranita; Jha, Shyam Narayan; Kaur, Jaspreet; Borah, Anjan

    2017-04-15

    Adulteration of milk to gain economic benefit is rampant. Addition of detergent in milk can cause food poisoning and other complications. Fourier Transform Infrared spectroscopy was evaluated as rapid method for detection and quantification of anionic detergent (lissapol) in milk. Spectra of pure and artificially adulterated milk (0.2-2.0% detergent) samples revealed clear differences in wavenumber range of 4000-500cm(-1). The apparent variations observed in region of 1600-995 and 3040-2851cm(-1) corresponds to absorption frequencies of common constituents of detergent (linear alkyl benzene sulphonate). Principal component analysis showed discrete clustering of samples based on level of detergent (p⩽0.05) in milk. The classification efficiency for test samples were recorded to be >93% using Soft Independent Modelling of Class Analogy approach. Maximum coefficient of determination for prediction of detergent was 0.94 for calibration and 0.93 for validation, using partial least square regression in wavenumber combination of 1086-1056, 1343-1333, 1507-1456, 3040-2851cm(-1). Copyright © 2016 Elsevier Ltd. All rights reserved.

  12. Use of Attenuated Total Reflectance Mid-Infrared Spectroscopy for Rapid Prediction of Amino Acids in Chinese Rice Wine.

    Science.gov (United States)

    Wu, Zhengzong; Xu, Enbo; Long, Jie; Wang, Fang; Xu, Xueming; Jin, Zhengyu; Jiao, Aiquan

    2015-08-01

    The high content of amino acids of Chinese rice wine (CRW), especially essential amino acids makes it a food increasingly demanded by consumers. Rapid detection technique of amino acid content, which is an important quality and function index of CRW, is highly desirable for consumers, producers as well as administrative authorities. In this study, the potential of Fourier transform infrared spectroscopy (FT-IR) as a novel and rapid analytical technique to determine 17 free amino acids in CRW were investigated. Genetic algorithms (GA) and synergy interval partial least squares (SiPLS) were used to select the most efficient spectral variables to improve the prediction precision of the classic partial least squares (PLS) model constructed on the full-spectrum. The results demonstrated that compared with the PLS model using all wavelengths of FT-IR spectra, the prediction precision of model based on the spectral variables selected by GA and SiPLS was significantly improved, especially for arginine and proline. After systemic comparison and discussion, it was found that GA-SiPLS model achieved the best performance, with the correlation coefficient in calibration (R(2) (cal)) higher than 0.80 and the residual predictive deviation higher than 2.00 for all of the free amino acids analyzed in this study. The overall results confirmed that FT-IR combined with efficient variable selection algorithms is a method that may be useful to replace the traditional methods for routine analysis of free amino acids in CRW.

  13. Multivariate near-infrared reflection spectroscopy strategies for ensuring correct labeling at feed bagging in the animal feed industry.

    Science.gov (United States)

    Fernández-Ahumada, E; Roger, J M; Palagos, B; Guerrero, J E; Pérez-Marín, D; Garrido-Varo, A

    2010-01-01

    A key concern in animal feed factories is guaranteeing the correct labeling of compound feeds. Therefore, due to incorrect labeling, there is an urgent need for new control methods on the claims that can be made. In this study, this question has been tackled with different multivariate classification algorithms based on the near-infrared spectral fingerprint obtained from a given compound feed analyzed in its original physical market presentation form (i.e., cubes, coarse meals, pellets). The objective of this paper is the evaluation of different methods for establishing a separation among 24 feed types. Two linear methods, soft independent modeling of class analogy (SIMCA) and partial least squares (PLS) with two approaches to classification (PLSD and PLS-LDA); and one nonlinear method, support vector machines (SVM), were studied. The database used had the following structure: a first division was made between granules and meals; within these two groups, there was a second division according to three animal species to which the feed was marketed (bovine, ovine, and porcine); within each species there was a third division according to the age or physiological status of the animal (i.e., lactating dairy cattle, starters, etc.). Given the database structure, all the methods were evaluated following two strategies: (1) development of a model composed of the nine classification models corresponding to the structure of the data; and (2) development of a unique model that discriminates among the 24 classes of different feeds. With both strategies the lowest percentage of misclassified samples was achieved with the SVM method (3.96% with strategy 1 and 2.31% with strategy 2). Among the linear methods evaluated, SIMCA yielded the best results, with a percentage of 8.47% misclassified samples with strategy 1 and 4.05% misclassified samples with strategy 2. The results in this study show the ability of near-infrared spectroscopy to make acceptable classifications of feed

  14. Application of near-infrared reflectance spectroscopy to the simultaneous prediction of alkaloids and phenolic substances in green tea leaves.

    Science.gov (United States)

    Schulz, H; Engelhardt, U H; Wegent, A; Drews, H; Lapczynski, S

    1999-12-01

    A near-infrared reflectance spectroscopic (NIRS) method for the prediction of polyphenol and alkaloid compounds in the leaves of green tea [Camellia sinensis (L.) O. Kuntze] was developed. Reference measurements of the individual catechins, gallic acid, caffeine, and theobromine were performed by reversed-phase HPLC. The total polyphenols were determined according to the colorimetric Folin-Ciocalteu assay. Using the partial least-squares algorithm, very good calibration statistics were obtained for the prediction of gallic acid, (-)-epicatechin, (-)-epigallocatechin, (-)-epicatechin gallate, (-)-epigallocatechin gallate, caffeine, and theobromine (R(2) > 0.85) with standard deviation/standard error of cross-validation (SD/SECV) ratio ranging from 2.00 to 6.27. Simultaneously, the dry matter content of the tea leaves can be analyzed very precisely (R(2) = 0.94; SD/SECV = 4.12). Furthermore, it is possible to discriminate tea leaves of different age by principal component analysis on the basis of the received NIR spectra. Prediction of the total polyphenol content is performed with a lower accuracy, which might be due to the lack of specificity in the colorimetric reference method. The study demonstrates that NIRS technology can be successfully applied as a rapid method not only for breeding and cultivation purposes but also to estimate the quality and taste of green tea and to control industrial processes, for example, decaffeination.

  15. Rapid in situ repeatable analysis of drugs in powder form using reflectance near-infrared spectroscopy and multivariate calibration.

    Science.gov (United States)

    Melucci, Dora; Monti, Dario; D'Elia, Marcello; Luciano, Giorgio

    2012-01-01

    This study takes the first step toward in situ analysis of powder drugs which does not require any alteration of the samples. A fast, inexpensive analytical method based on reflectance near-infrared (NIR) spectrometry and multivariate calibration was applied. A diode-array fiber-optic portable spectrometer in the 900-1700 nm range was employed. Samples were laboratory-prepared ternary powders (diacetylmorphine, caffeine, and paracetamol). Partial least squares regression was applied. The choice of the standard samples for calibration and validation was performed through a D-optimal experimental design. The explained variance was higher than 90%, and the relative root mean square errors were <2%. The number of principal components (6) was very low when compared with the number of raw variables (356 absorbance values). Response plots showed slopes and intercepts were very close to optimal values. Correlation coefficients ranged between 0.909 and 0.989. The method here proposed proved to be competitive with Fourier transform NIR spectrometry.

  16. Waveband selection of reagent-free determination for thalassemia screening indicators using Fourier transform infrared spectroscopy with attenuated total reflection.

    Science.gov (United States)

    Long, Xiaoli; Liu, Guisong; Pan, Tao; Chen, Jiemei

    2014-08-01

    A reagent-free determination method for the thalassemia screening indicators hemoglobin (Hb), mean corpuscular Hb (MCH), and mean corpuscular volume (MCV) was developed based on Fourier transform infrared spectrometers equipped with an attenuated total reflection accessory. A random and stability-dependent rigorous process of calibration, prediction, and validation was conducted. Appropriate wavebands were selected using the improved moving window partial least squares method with stability and equivalence. The obtained optimal wavebands were 1722 to 1504 cm⁻¹ for Hb, 1653 to 901 cm⁻¹ for MCH, and 1562 to 964 cm⁻¹ for MCV. A model set equivalent to the optimal model was proposed for each indicator; the public waveband of Hb equivalent wavebands was 1717 to 1510 cm⁻¹, and the public equivalent waveband for MCH and MCV was 1562 to 901 cm⁻¹. All selected wavebands were within the MIR fingerprint region and achieved high validation effects. The sensitivity and specificity were 100.0% and 96.9% for the optimal wavebands and 100.0% and 95.3% for the equivalent wavebands, respectively. Thus, the spectral prediction was highly accurate for determining negative and positive for thalassemia screening. This technique is rapid and simple in comparison with conventional methods and is a promising tool for thalassemia screening in large populations.

  17. Chemometric tool for identification of iron-gall inks by use of visible-near infrared fibre optic reflection spectroscopy.

    Science.gov (United States)

    Gál, Lukáš; Čeppan, Michal; Reháková, Milena; Dvonka, Vladimír; Tarajčáková, Jarmila; Hanus, Jozef

    2013-11-01

    A method has been developed for identification of corrosive iron-gall inks in historical drawings and documents. The method is based on target-factor analysis of visible-near infrared fibre optic reflection spectra (VIS-NIR FORS). A set of reference spectra was obtained from model samples of laboratory-prepared inks covering a wide range of mixing ratios of basic ink components deposited on substrates and artificially aged. As criteria for correspondence of a studied spectrum with a reference spectrum, the apparent error in target (AET) and the empirical function SPOIL according to Malinowski were used. The capability of the proposed tool to distinguish corrosive iron-gall inks from bistre and sepia inks was evaluated by use of a set of control samples of bistre, sepia, and iron-gall inks. Examples are presented of analysis of historical drawings from the 15th and 16th centuries and written documents from the 19th century. The results of analysis based on the tool were confirmed by XRF analysis and colorimetric spot analysis.

  18. A mid-infrared carbon monoxide sensor system using wideband absorption spectroscopy and a single-reflection spherical optical chamber

    Science.gov (United States)

    Dong, Ming; Zheng, Chuantao; Miao, Shuzhuo; Song, Fang; Wang, Yiding

    2017-09-01

    A mid-infrared carbon monoxide (CO) sensor system based on a dual-channel differential detection method was developed using a broadband light source in the 4.60 μm wavelength region and a single-reflection spherical optical chamber with ∼0.373 m absorption path length. CO detection was realized by targeting the wideband strong absorption lines within 4.55-4.65 μm. A dual-channel pyroelectric detector as well as a self-developed digital signal processor (DSP) based orthogonal lock-in amplifier was employed to process CO sensing signal. A minimum detection limit of ∼0.5 ppm in volume (ppmv) was achieved with a measurement time of 6 s, based on an Allan deviation analysis of the sensor system. The response time (1000 → 0 ppmv) was determined to be ∼7 s for the CO sensor operation. Due to the characteristics of low detection limit, fast response time and high cost performance, the proposed sensor has relatively good prospect in coal-mining operation.

  19. A simple, sensitive and non-destructive technique for characterizing bovine dental enamel erosion: attenuated total reflection Fourier transform infrared spectroscopy.

    Science.gov (United States)

    Kim, In-Hye; Son, Jun Sik; Min, Bong Ki; Kim, Young Kyoung; Kim, Kyo-Han; Kwon, Tae-Yub

    2016-03-30

    Although many techniques are available to assess enamel erosion in vitro, a simple, non-destructive method with sufficient sensitivity for quantifying dental erosion is required. This study characterized the bovine dental enamel erosion induced by various acidic beverages in vitro using attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy. Deionized water (control) and 10 acidic beverages were selected to study erosion, and the pH and neutralizable acidity were measured. Bovine anterior teeth (110) were polished with up to 1 200-grit silicon carbide paper to produce flat enamel surfaces, which were then immersed in 20 mL of the beverages for 30 min at 37 °C. The degree of erosion was evaluated using ATR-FTIR spectroscopy and Vickers' microhardness measurements. The spectra obtained were interpreted in two ways that focused on the ν1, ν3 phosphate contour: the ratio of the height amplitude of ν3 PO4 to that of ν1 PO4 (Method 1) and the shift of the ν3 PO4 peak to a higher wavenumber (Method 2). The percentage changes in microhardness after the erosion treatments were primarily affected by the pH of the immersion media. Regression analyses revealed highly significant correlations between the surface hardness change and the degree of erosion, as detected by ATR-FTIR spectroscopy (PFTIR spectroscopy is potentially advantageous over the microhardness test as a simple, non-destructive, sensitive technique for the quantification of enamel erosion.

  20. Analysis of ewe’s milk by FT Near Infrared spectroscopy: measurement of samples on Petri dishes in reflectance mode

    Directory of Open Access Journals (Sweden)

    Květoslava Šustová

    2006-01-01

    Full Text Available Our work deals with a possibility of determination of basic composition (dry matter, fat, protein, casein, lactose and urea nitrogen of ewe’s milk and colostrum by FT NIR spectroscopy. Samples of milk were warmed to 40 °C, agitated, cooled to 20 °C, transferred into Petri dishes and analysed by reference methods and by FT NIR in reflectance mode. The measured area was spaced by a metallic mirror. Statistically significant differences between the reference values and the calculated values of NIR were not found (p=0.05. Results of calibration for ewe’s milk determined the highest correlation coefficients: dry matter 0.983, fat 0.989, true protein 0.997, casein 0.977, lactose 0.980 and urea nitrogen 0.973. The study showed that NIRS method, when samples of milk are measured on Petri dishes, is a useful technique for the prediction of dry matter, fat, protein and casein in ewe’s milk.

  1. Simultaneous monitoring of organic acids and sugars in fresh and processed apple juice by Fourier transform infrared-attenuated total reflection spectroscopy.

    Science.gov (United States)

    Irudayaraj, Joseph; Tewari, Jagdish

    2003-12-01

    A combination of Fourier transform infrared spectroscopy (FT-IR) and chemometrics was used as a screening tool for the determination of sugars and organic acids such as sucrose, glucose, fructose, sorbitol, citric acid, and malic acid in processed commercial and extracted fresh apple juices. Prepared samples of synthetic apple juice in different constituent concentration ranges were scanned by attenuated total reflectance (ATR) accessory and the spectral region in the range between 950 and 1500 cm(-1) was selected for calibration model development using partial least squares (PLS) regression and principal component regression (PCR). The calibration models were successfully validated by high-performance liquid chromatography (HPLC) measurements against several commercial juice varieties as well as juice extracted from different apple varieties to provide an overall R2 correlation of 0.998. The present study demonstrates that Fourier transform infrared spectroscopy could be used for rapid and nondestructive determination of multiple constituents in commercial and fresh apple juices. Results indicate this approach to be a rapid and cost-effective tool for routine monitoring of multiple constituents in a fruit juice production facility.

  2. Using attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR) to study the molecular conformation of parchment artifacts in different macroscopic states.

    Science.gov (United States)

    Gonzalez, Lee; Wade, Matthew; Bell, Nancy; Thomas, Kate; Wess, Tim

    2013-02-01

    Maintaining appropriate temperatures and relative humidity is considered essential to extending the useful life of parchment artifacts. Although the relationship between environmental factors and changes to the physical state of artifacts is reasonably understood, an improved understanding of the relationship between the molecular conformation and changes to the macroscopic condition of parchment is needed to optimize environmental conditions. Using Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy (ATR FT-IR) analysis, the conformation of the molecular structure in selected parchment samples with specific macroscopic conditions, typically discoloration and planar deformations (e.g., cockling and tearing), have been made. The results of this investigation showed that the Fourier transform infrared signal differs for parchment samples exhibiting different macroscopic conditions. In areas exhibiting planar deformation, a change in the Fourier Transform Infrared signal was observed that indicates unfolding of the molecular conformation. In comparison, the discolored samples showed a change in molecular conformation that indicates a chemical change within the collagen molecular structure. This paper discusses the possible causal associations and implications of these findings for the conservation and preservation of parchment artifacts.

  3. Structure of collagen adsorbed on a model implant surface resolved by polarization modulation infrared reflection-absorption spectroscopy

    Science.gov (United States)

    Brand, Izabella; Habecker, Florian; Ahlers, Michael; Klüner, Thorsten

    2015-03-01

    The polarization modulation infrared reflection-absorption spectra of collagen adsorbed on a titania surface and quantum chemical calculations are used to describe components of the amide I mode to the protein structure at a sub-molecular level. In this study, imino acid rich and poor fragments, representing the entire collagen molecule, are taken into account. The amide I mode of the collagen triple helix is composed of three absorption bands which involve: (i) (∼1690 cm-1) the Cdbnd O stretching modes at unhydrated groups, (ii) (1655-1673 cm-1) the Cdbnd O stretching at carbonyl groups at imino acids and glycine forming intramolecular hydrogen bonds with H atoms at both NH2 and, unusual for proteins, CH2 groups at glycine at a neighbouring chain and (iii) (∼1640 cm-1) the Cdbnd O stretching at carbonyl groups forming hydrogen bonds between two, often charged, amino acids as well as hydrogen bonds to water along the entire helix. The IR spectrum of films prepared from diluted solutions (c < 50 μg ml-1) corresponds to solution spectra indicating that native collagen molecules interact with water adsorbed on the titania surface. In films prepared from solutions (c ⩾ 50 μg ml-1) collagen multilayers are formed. The amide I mode is blue-shifted by 18 cm-1, indicating that intramolecular hydrogen bonds at imino acid rich fragments are weakened. Simultaneous red-shift of the amide A mode implies that the strength of hydrogen bonds at the imino acid poor fragments increases. Theoretically predicted distortion of the collagen structure upon adsorption on the titania surface is experimentally confirmed.

  4. Structure of collagen adsorbed on a model implant surface resolved by polarization modulation infrared reflection-absorption spectroscopy.

    Science.gov (United States)

    Brand, Izabella; Habecker, Florian; Ahlers, Michael; Klüner, Thorsten

    2015-03-05

    The polarization modulation infrared reflection-absorption spectra of collagen adsorbed on a titania surface and quantum chemical calculations are used to describe components of the amide I mode to the protein structure at a sub-molecular level. In this study, imino acid rich and poor fragments, representing the entire collagen molecule, are taken into account. The amide I mode of the collagen triple helix is composed of three absorption bands which involve: (i) (∼1690cm(-1)) the CO stretching modes at unhydrated groups, (ii) (1655-1673cm(-1)) the CO stretching at carbonyl groups at imino acids and glycine forming intramolecular hydrogen bonds with H atoms at both NH2 and, unusual for proteins, CH2 groups at glycine at a neighbouring chain and (iii) (∼1640cm(-1)) the CO stretching at carbonyl groups forming hydrogen bonds between two, often charged, amino acids as well as hydrogen bonds to water along the entire helix. The IR spectrum of films prepared from diluted solutions (c<50μgml(-1)) corresponds to solution spectra indicating that native collagen molecules interact with water adsorbed on the titania surface. In films prepared from solutions (c⩾50μgml(-1)) collagen multilayers are formed. The amide I mode is blue-shifted by 18cm(-1), indicating that intramolecular hydrogen bonds at imino acid rich fragments are weakened. Simultaneous red-shift of the amide A mode implies that the strength of hydrogen bonds at the imino acid poor fragments increases. Theoretically predicted distortion of the collagen structure upon adsorption on the titania surface is experimentally confirmed.

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

    KAUST Repository

    Park, Youngjune

    2012-01-12

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

  6. In situ diffuse reflectance infrared Fourier transform spectroscopy study of formaldehyde adsorption and reactions on nano γ-Fe2O3 films

    Science.gov (United States)

    Huang, Kaijin; Kong, Lingcong; Yuan, Fangli; Xie, Changsheng

    2013-04-01

    The nano γ-Fe2O3 films gas sensor was fabricated by the screen printing technology. The phase structures and morphologies of nano γ-Fe2O3 films were characterized by X-ray diffraction (XRD) and field-emission scanning electron microscopy (FESEM), respectively. The gas sensitivity of the films to 100 ppm formaldehyde was investigated. The surface adsorption and reaction process between nano γ-Fe2O3 films and formaldehyde was studied by in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) method at different temperatures. DRIFTS results showed that dioxymethylene, formate ions, polyoxymethylene and molecularly formaldehyde surface species were detected when the nano γ-Fe2O3 films exposed to 100 ppm formaldehyde at different temperatures. A possible mechanism of the reaction process was discussed.

  7. In situ diffuse reflectance Fourier transform infrared spectroscopy (DRIFTS) study of formaldehyde adsorption and reactions on Pd-doped nano-γ-Fe₂O₃ films.

    Science.gov (United States)

    Huang, Kaijin; Kong, Lingcong; Yuan, Fangli; Xie, Changsheng

    2013-08-01

    Palladium-doped nano-γ-Fe₂O₃ films were printed on Al₂O₃ substrates by screen printing-injecting hybrid technology. X-ray diffraction and scanning electron microscopy techniques were used to characterize the phase structures and morphologies of the films, respectively. The sensitivity of the films to 100 ppm formaldehyde in air was investigated. The surface adsorption and reaction process between Pd-doped nano-γ-Fe₂O₃ films and formaldehyde was studied by in situ diffuse reflectance Fourier transform infrared spectroscopy (DRIFTS) at different temperatures. Dioxymethylene, formate ions, polyoxymethylene, and adsorbed formaldehyde were detected when the Pd-doped nano-γ-Fe₂O₃ films were exposed to 100 ppm formaldehyde at different temperatures. A possible mechanism of the reaction process is discussed.

  8. Breeds and muscle types modulate performance of near-infrared reflectance spectroscopy to predict the fatty acid composition of bovine meat.

    Science.gov (United States)

    Mourot, B P; Gruffat, D; Durand, D; Chesneau, G; Mairesse, G; Andueza, D

    2015-01-01

    This study aims to assess near-infrared reflectance spectroscopy feasibility for predicting beef fatty acid (FA) composition. Experimental scheme included four breeds (Angus, Blond d'Aquitaine, Charolais, Limousin) and three muscles, Longissimus thoracis (LT), Rectus abdominis (RA), Semitendinosus (ST). The results showed that 1) increasing FA content variability with several breeds increased calibration model reliability (R(2)CV>0.86) for the major individual and groups of FA unless polyunsaturated FAs, 2) Longissimus thoracis FAs were better predicted than RA FAs while no ST FAs were correctly predicted (R(2)CV<0.71). This difference could be explained by FA content, FA variability or specific muscle physico-chemical characteristics.

  9. Classification of pumpkin seed oils according to their species and genetic variety by attenuated total reflection Fourier-transform infrared spectroscopy.

    Science.gov (United States)

    Saucedo-Hernández, Yanelis; Lerma-García, María Jesús; Herrero-Martínez, José Manuel; Ramis-Ramos, Guillermo; Jorge-Rodríguez, Elisa; Simí-Alfonso, Ernesto F

    2011-04-27

    Attenuated total reflection Fourier-transform infrared spectroscopy (ATR-FTIR), followed by multivariate treatment of the spectral data, was used to classify seed oils of the genus Cucurbita (pumpkins) according to their species as C. maxima, C. pepo, and C. moschata. Also, C. moschata seed oils were classified according to their genetic variety as RG, Inivit C-88, and Inivit C-2000. Up to 23 wavelength regions were selected on the spectra, each region corresponding to a peak or shoulder. The normalized absorbance peak areas within these regions were used as predictors. Using linear discriminant analysis (LDA), an excellent resolution among all categories concerning both Cucurbita species and C. moschata varieties was achieved. The proposed method was straightforward and quick and can be easily implemented. Quality control of pumpkin seed oils is important because Cucurbita species and genetic variety are both related to the pharmaceutical properties of the oils.

  10. Simultaneous in-line monitoring of the conversion and the coating thickness in UV-cured acrylate coatings by near-infrared reflection spectroscopy.

    Science.gov (United States)

    Mirschel, Gabriele; Heymann, Katja; Scherzer, Tom

    2010-10-01

    Near-infrared (NIR) reflection spectroscopy was used for in-line analysis of the conversion and the coating thickness (5-20 μm) of UV-cured clear and pigmented acrylate coatings. The quantitative evaluation of the recorded spectra was carried out by partial least-squares (PLS) regression, in particular with the PLS2 algorithm, which allows simultaneous prediction of both parameters. The efficiency of this method was investigated in roll coating experiments at line speeds up to 100 m min(-1). It was shown that the method is able to compensate for the effect of accidental variations of the coating thickness, which inevitably occur upon changes of the line speed, on the prediction of the conversion. Accordingly, the conversion could be determined with a precision of ±2...3%, whereas the error in the measurement of the thickness was found to be about 0.5-1 μm.

  11. Fiber-optic infrared reflection absorption spectroscopy for trace analysis on surfaces of varying roughness. Part II: Acetaminophen on stainless steel.

    Science.gov (United States)

    Perston, Benjamin B; Hamilton, Michelle L; Harland, Peter W; Thomson, Mary A; Melling, Peter J; Williamson, Bryce E

    2008-03-01

    Investigations of the effects of surface roughness on the utility of grazing-angle Fourier transform infrared reflection absorption spectroscopy (IRRAS) as a method for quantifying trace contamination of metal surfaces have been extended to acetaminophen, a model active pharmaceutical agent, on 316 stainless steel. The effects are more complicated than for the surfactant sodium dodecyl sulfate (SDS) on stainless steel; they include a strong surface-finish dependence of sensitivity and nonlinear behavior at surface loadings above approximately 1-2 microg cm(-2). Using data from samples in the loading range 0-0.5 microg cm(-2), unbiased partial least squared calibrations can be readily achieved for individual surface finishes with detection limits of L(D) approximately 0.15 microg cm(-2). However, as found for SDS on stainless steel, models built using data from samples of mixed surface roughness are more problematic.

  12. Gas sensing properties and in situ diffuse reflectance infrared Fourier transform spectroscopy study of trichloroethylene adsorption and reactions on SnO2 films

    Science.gov (United States)

    Zhang, Zhenxin; Huang, Kaijin; Yuan, Fangli; Xie, Changsheng

    2014-05-01

    The detection of trichloroethylene has attracted much attention because it has an important effect on human health. The sensitivity of the SnO2 flat-type coplanar gas sensor arrays to 100 ppm trichloroethylene in air was investigated. The adsorption and surface reactions of trichloroethylene were investigated at 100-200 °C by in-situ diffuse reflection Fourier transform infrared spectroscopy (DIRFTS) on SnO2 films. Molecularly adsorbed trichloroethylene, dichloroacetyl chloride (DCAC), phosgene, HCl, CO, H2O, CHCl3, Cl2 and CO2 surface species are formed during trichloroethylene adsorption at 100-200 °C. A possible mechanism of the reaction process is discussed.

  13. Rapid strain classification and taxa delimitation within the edible mushroom genus Pleurotus through the use of diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy.

    Science.gov (United States)

    Zervakis, Georgios I; Bekiaris, Georgios; Tarantilis, Petros Α; Pappas, Christos S

    2012-06-01

    Fourier transform infrared (FT-IR) spectroscopy has been successfully applied for the identification of bacteria and yeasts, but only to a limited extent for discriminating specific groups of filamentous fungi. In the frame of this study, 73 strains - from different associated hosts/substrates and geographic regions - representing 16 taxa of the edible mushroom genus Pleurotus (Basidiomycota, Agaricales) were examined through the use of diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy. A binary matrix, elaborated on the basis of presence/absence of specific absorbance peaks combined with cluster analysis, demonstrated that the spectral region 1800-600 cm(-1) permitted clear delimitation of individual strains into Pleurotus species. In addition, closely related species (e.g., Pleurotus ostreatus and Pleurotus pulmonarius) or taxa of the subgenus Coremiopleurotus demonstrated high similarity in their absorbance patterns, whereas genetically distinct entities such as Pleurotus dryinus, Pleurotus djamor, and Pleurotus eryngii provided spectra with noteworthy differences. When specific regions (1800-1700, 1360-1285, 1125-1068, and 950-650 cm(-1)) were evaluated in respect to the absorbance values demonstrated by individual strains, it was evidenced that this methodology could be eventually exploited for the identification of unknown Pleurotus specimens with a stepwise process and with the aid of a dichotomous key developed for this purpose. Moreover, it was shown that the nature of original fungal material examined (mycelium, basidiomata, and basidiospores) had an effect on the outcome of such analyses, and so did the use of different mycelium growth substrates. In conclusion, application of FT-IR spectroscopy provided a fast, reliable, and cost-efficient solution for the classification of pure cultures from closely related mushroom species.

  14. An experimental set-up to apply polarization modulation to infrared reflection absorption spectroscopy for improved in situ studies of atmospheric corrosion processes.

    Science.gov (United States)

    Wiesinger, R; Schade, U; Kleber, Ch; Schreiner, M

    2014-06-01

    A new set-up for improved monitoring of atmospheric corrosion processes in situ and in real-time is presented. To characterize chemical structures of thin films on metal surfaces surface sensitive analytical techniques are required. One possible technique is Infrared Reflection Absorption Spectroscopy (IRRAS) which has become an established method to investigate surface corrosion films of thicknesses less than 200 nm. However, there are limitations related to the sensitivity of these measurements, in case of investigating ultrathin films or absorption bands of interest, surface species are superimposed by atmospheric background absorption, which changes during in situ measurements in ambient atmospheres. These difficulties of in situ surface reflection measurements can be eliminated by availing the polarization selectivity of adsorbed surface species. At grazing angles of incidence the absorption of p-polarized infrared radiation by thin surface films on metals is enhanced, while the absorption of s-polarized light by this film is nearly zero. This different behavior of the polarization properties leads to strong selection rules at the surface and can therefore be used to identify molecules adsorbed on metal surfaces. Polarization Modulation (PM) of the infrared (IR) light takes advantage of this disparity of polarization on sample surfaces and in combination with IRRAS yielding a very sensitive and surface-selective method for obtaining IR spectra of ultra-thin films on metal surfaces. An already existing in situ IRRAS/Quartz Crystal Microbalance weathering cell was combined with PM and evaluated according to its applicability to study in situ atmospheric corrosion processes. First real-time measurements on silver samples exposed to different atmospheres were performed showing the advantage of PM-IRRAS compared to conventional IRRAS for such investigations.

  15. Detection limits for blood on four fabric types using infrared diffuse reflection spectroscopy in mid- and near-infrared spectral windows.

    Science.gov (United States)

    DeJong, Stephanie A; Lu, Zhenyu; Cassidy, Brianna M; O'Brien, Wayne L; Morgan, Stephen L; Myrick, Michael L

    2015-09-01

    Detection limits (DL) for blood on four fabric types were estimated for calibrations derived using partial least squares regression applied to infrared (IR) diffuse reflection spectra. Samples were prepared by dip-coating acrylic, cotton, nylon, and polyester fabrics from solutions of diluted rat blood. While DLs often appear in terms of dilution factor in the forensic community, mass percentage, coverage (mass per unit area), or film thickness are often more relevant when comparing experimental methods. These alternate DL units are related to one another and presented here. The best IR diffuse reflection DLs for blood on acrylic and cotton fabrics were in the mid-IR spectral window corresponding to the protein Amide I/II absorption bands. These DLs were dilution by a factor of 2300 (0.019% w/w blood solids) for acrylic and a factor of 610 (0.055% w/w blood solids) for cotton. The best DL for blood on polyester was found in the mid-IR spectral window corresponding to the protein Amide A absorption band at dilution by a factor of 900 (0.034% w/w blood solids). Because of the similarity between the IR spectra of blood solids and nylon fabrics, no satisfactory IR DLs were determined for the calibration of blood on nylon. We compare our values to DLs reported for blood detection using the standard luminol method. The most commonly reported luminol DLs are of the order of 1000-fold dilution, which we estimate are a factor of 2-7 lower than our reported IR DLs on a coverage basis.

  16. Simultaneous probing of bulk liquid phase and catalytic gas-liquid-solid interface under working conditions using attenuated total reflection infrared spectroscopy.

    Science.gov (United States)

    Meemken, Fabian; Müller, Philipp; Hungerbühler, Konrad; Baiker, Alfons

    2014-08-01

    Design and performance of a reactor set-up for attenuated total reflection infrared (ATR-IR) spectroscopy suitable for simultaneous reaction monitoring of bulk liquid and catalytic solid-liquid-gas interfaces under working conditions are presented. As advancement of in situ spectroscopy an operando methodology for gas-liquid-solid reaction monitoring was developed that simultaneously combines catalytic activity and molecular level detection at the catalytically active site of the same sample. Semi-batch reactor conditions are achieved with the analytical set-up by implementing the ATR-IR flow-through cell in a recycle reactor system and integrating a specifically designed gas feeding system coupled with a bubble trap. By the use of only one spectrometer the design of the new ATR-IR reactor cell allows for simultaneous detection of the bulk liquid and the catalytic interface during the working reaction. Holding two internal reflection elements (IRE) the sample compartments of the horizontally movable cell are consecutively flushed with reaction solution and pneumatically actuated, rapid switching of the cell (interface on a catalyst-coated IRE and in the bulk liquid on a blank IRE. For a complex heterogeneous reaction, the asymmetric hydrogenation of 2,2,2-trifluoroacetophenone on chirally modified Pt catalyst the elucidation of catalytic activity/enantioselectivity coupled with simultaneous monitoring of the catalytic solid-liquid-gas interface is shown. Both catalytic activity and enantioselectivity are strongly dependent on the experimental conditions. The opportunity to gain improved understanding by coupling measurements of catalytic performance and spectroscopic detection is presented. In addition, the applicability of modulation excitation spectroscopy and phase-sensitive detection are demonstrated.

  17. Simultaneous probing of bulk liquid phase and catalytic gas-liquid-solid interface under working conditions using attenuated total reflection infrared spectroscopy

    Science.gov (United States)

    Meemken, Fabian; Müller, Philipp; Hungerbühler, Konrad; Baiker, Alfons

    2014-08-01

    Design and performance of a reactor set-up for attenuated total reflection infrared (ATR-IR) spectroscopy suitable for simultaneous reaction monitoring of bulk liquid and catalytic solid-liquid-gas interfaces under working conditions are presented. As advancement of in situ spectroscopy an operando methodology for gas-liquid-solid reaction monitoring was developed that simultaneously combines catalytic activity and molecular level detection at the catalytically active site of the same sample. Semi-batch reactor conditions are achieved with the analytical set-up by implementing the ATR-IR flow-through cell in a recycle reactor system and integrating a specifically designed gas feeding system coupled with a bubble trap. By the use of only one spectrometer the design of the new ATR-IR reactor cell allows for simultaneous detection of the bulk liquid and the catalytic interface during the working reaction. Holding two internal reflection elements (IRE) the sample compartments of the horizontally movable cell are consecutively flushed with reaction solution and pneumatically actuated, rapid switching of the cell (<1 s) enables to quasi simultaneously follow the heterogeneously catalysed reaction at the catalytic interface on a catalyst-coated IRE and in the bulk liquid on a blank IRE. For a complex heterogeneous reaction, the asymmetric hydrogenation of 2,2,2-trifluoroacetophenone on chirally modified Pt catalyst the elucidation of catalytic activity/enantioselectivity coupled with simultaneous monitoring of the catalytic solid-liquid-gas interface is shown. Both catalytic activity and enantioselectivity are strongly dependent on the experimental conditions. The opportunity to gain improved understanding by coupling measurements of catalytic performance and spectroscopic detection is presented. In addition, the applicability of modulation excitation spectroscopy and phase-sensitive detection are demonstrated.

  18. Simultaneous probing of bulk liquid phase and catalytic gas-liquid-solid interface under working conditions using attenuated total reflection infrared spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Meemken, Fabian; Müller, Philipp; Hungerbühler, Konrad; Baiker, Alfons, E-mail: baiker@chem.ethz.ch [Department of Chemistry and Applied Biosciences, Institute for Chemical and Bioengineering, ETH Zürich, Hönggerberg, HCI, CH-8093 Zürich (Switzerland)

    2014-08-15

    Design and performance of a reactor set-up for attenuated total reflection infrared (ATR-IR) spectroscopy suitable for simultaneous reaction monitoring of bulk liquid and catalytic solid-liquid-gas interfaces under working conditions are presented. As advancement of in situ spectroscopy an operando methodology for gas-liquid-solid reaction monitoring was developed that simultaneously combines catalytic activity and molecular level detection at the catalytically active site of the same sample. Semi-batch reactor conditions are achieved with the analytical set-up by implementing the ATR-IR flow-through cell in a recycle reactor system and integrating a specifically designed gas feeding system coupled with a bubble trap. By the use of only one spectrometer the design of the new ATR-IR reactor cell allows for simultaneous detection of the bulk liquid and the catalytic interface during the working reaction. Holding two internal reflection elements (IRE) the sample compartments of the horizontally movable cell are consecutively flushed with reaction solution and pneumatically actuated, rapid switching of the cell (<1 s) enables to quasi simultaneously follow the heterogeneously catalysed reaction at the catalytic interface on a catalyst-coated IRE and in the bulk liquid on a blank IRE. For a complex heterogeneous reaction, the asymmetric hydrogenation of 2,2,2-trifluoroacetophenone on chirally modified Pt catalyst the elucidation of catalytic activity/enantioselectivity coupled with simultaneous monitoring of the catalytic solid-liquid-gas interface is shown. Both catalytic activity and enantioselectivity are strongly dependent on the experimental conditions. The opportunity to gain improved understanding by coupling measurements of catalytic performance and spectroscopic detection is presented. In addition, the applicability of modulation excitation spectroscopy and phase-sensitive detection are demonstrated.

  19. A simple, sensitive and non-destructive technique for characterizing bovine dental enamel erosion:attenuated total reflection Fourier transform infrared spectroscopy

    Institute of Scientific and Technical Information of China (English)

    In-Hye Kim; Jun Sik Son; Bong Ki Min; Young Kyoung Kim; Kyo-Han Kim; Tae-Yub Kwon

    2016-01-01

    Although many techniques are available to assess enamel erosion in vitro, a simple, non-destructive method with sufficient sensitivity for quantifying dental erosion is required. This study characterized the bovine dental enamel erosion induced by various acidic beverages in vitro using attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy. Deionized water (control) and 10 acidic beverages were selected to study erosion, and the pH and neutralizable acidity were measured. Bovine anterior teeth (110) were polished with up to 1 200-grit silicon carbide paper to produce flat enamel surfaces, which were then immersed in 20 mL of the beverages for 30 min at 37 °C. The degree of erosion was evaluated using ATR-FTIR spectroscopy and Vickers’ microhardness measurements. The spectra obtained were interpreted in two ways that focused on the ν1, ν3 phosphate contour: the ratio of the height amplitude of ν3 PO4 to that of ν1 PO4 (Method 1) and the shift of the ν3 PO4 peak to a higher wavenumber (Method 2). The percentage changes in microhardness after the erosion treatments were primarily affected by the pH of the immersion media. Regression analyses revealed highly significant correlations between the surface hardness change and the degree of erosion, as detected by ATR-FTIR spectroscopy (Po0.001). Method 1 was the most sensitive to these changes, followed by surface hardness change measurements and Method 2. This study suggests that ATRFTIR spectroscopy is potentially advantageous over the microhardness test as a simple, non-destructive, sensitive technique for the quantification of enamel erosion.

  20. Direct and simultaneous quantification of tannin mean degree of polymerization and percentage of galloylation in grape seeds using diffuse reflectance fourier transform-infrared spectroscopy.

    Science.gov (United States)

    Pappas, Christos; Kyraleou, Maria; Voskidi, Eleni; Kotseridis, Yorgos; Taranilis, Petros A; Kallithraka, Stamatina

    2015-02-01

    The direct and simultaneous quantitative determination of the mean degree of polymerization (mDP) and the degree of galloylation (%G) in grape seeds were quantified using diffuse reflectance infrared Fourier transform spectroscopy and partial least squares (PLS). The results were compared with those obtained using the conventional analysis employing phloroglucinolysis as pretreatment followed by high performance liquid chromatography-UV and mass spectrometry detection. Infrared spectra were recorded in solid state samples after freeze drying. The 2nd derivative of the 1832 to 1416 and 918 to 739 cm(-1) spectral regions for the quantification of mDP, the 2nd derivative of the 1813 to 607 cm(-1) spectral region for the degree of %G determination and PLS regression were used. The determination coefficients (R(2) ) of mDP and %G were 0.99 and 0.98, respectively. The corresponding values of the root-mean-square error of calibration were found 0.506 and 0.692, the root-mean-square error of cross validation 0.811 and 0.921, and the root-mean-square error of prediction 0.612 and 0.801. The proposed method in comparison with the conventional method is simpler, less time consuming, more economical, and requires reduced quantities of chemical reagents and fewer sample pretreatment steps. It could be a starting point for the design of more specific models according to the requirements of the wineries.

  1. Innovative analytical methodology combining micro-x-ray diffraction, scanning electron microscopy-based mineral maps, and diffuse reflectance infrared fourier transform spectroscopy to characterize archeological artifacts.

    Science.gov (United States)

    Cardell, Carolina; Guerra, Isabel; Romero-Pastor, Julia; Cultrone, Giuseppe; Rodriguez-Navarro, Alejandro

    2009-01-15

    Excavations at the 14th century Moorish rampart (Granada, Spain) unearthed a brick oven alongside black ash and bone stratigraphic layers. In situ evidence suggests the oven served to fabricate a wall coating including powdered burnt bones. Original ad hoc analyses improved on conventional methods were used to confirm this hypothesis. These methods enable (i) nondestructive micro-X-ray diffraction (mu-XRD) for fast mineralogical data acquisition (approximately 10 s) and moderately high spatial (approximately 500 microm) resolution and (ii) identification and imaging of crystalline components in sample cross-sections via mineral maps, yielding outstanding visualization of grain distribution and morphology in composite samples based on scanning electron microscopy-energy dispersion X-ray spectrometry (SEM-EDX) elemental maps. Benefits are shown for applying diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) vs transmittance-FT-IR (T-FT-IR) to analyze organic and inorganic components in single samples. Complementary techniques to fully characterize artifacts were gas chromatography/mass spectroscopy (GC/MS), optical microscopy (OM), conventional powder XRD, and (14)C dating. Bone-hydroxyapatite was detected in the coating. Mineralogical transformations in the bricks indicate oven temperatures well above 1000 degrees C, supporting the hypothesis.

  2. The problem of 2,4,6-trichloroanisole in cork planks studied by attenuated total reflection infrared spectroscopy: proof of concept.

    Science.gov (United States)

    Garcia, Ana R; Lopes, Luís F; Brito de Barros, Ricardo; Ilharco, Laura M

    2015-01-14

    Attenuated total reflection infrared spectroscopy (ATR-IR) proved to be a promising detection technique for 2,4,6-trichloroanisole (TCA), which confers organoleptic defects to bottled alcoholic beverages, allowing the proposal of a criterion for cork plank acceptance when meant for stopper production. By analysis of a significant number of samples, it was proved that the presence of TCA, even in very low concentrations, imparts subtle changes to the cork spectra, namely, the growth of two new bands at ∼1417 (νC═C of TCA ring) and 1314 cm–1 (a shifted νCC of TCA) and an increase in the relative intensities of the bands at ∼1039 cm–1 (δCO of polysaccharides) and ∼813 cm–1 (τCH of suberin), the latter by overlapping with intense bands of TCA. These relative intensities were evaluated in comparison to a fingerprint of suberin (νasC–O–C), at 1161 cm–1. On the basis of those spectral variables, a multivariate statistics linear analysis (LDA) was performed to obtain a discriminant function that allows classifying the samples according to whether they contain or not TCA. The methodology proposed consists of a demanding acceptance criterion for cork planks destined for stopper production (with the guarantee of nonexistence of TCA) that results from combining the quantitative results with the absence of the two TCA correlated bands. ATR infrared spectroscopy is a nondestructive and easy to apply technique, both on cork planks and on stoppers, and has proven more restrictive than other techniques used in the cork industry that analyze the cleaning solutions. At the level of proof of concept, the method here proposed is appealing for high-value stopper applications.

  3. Qualitative and simultaneous quantitative analysis of cimetidine polymorphs by ultraviolet-visible and shortwave near-infrared diffuse reflectance spectroscopy and multivariate calibration models.

    Science.gov (United States)

    Feng, Yuyan; Li, Xiangling; Xu, Kailin; Zou, Huayu; Li, Hui; Liang, Bing

    2015-02-01

    The object of the present study was to investigate the feasibility of applying ultraviolet-visible and shortwave near-infrared diffuse reflectance spectroscopy (UV-vis-SWNIR DRS) coupled with chemometrics in qualitative and simultaneous quantitative analysis of drug polymorphs, using cimetidine as a model drug. Three polymorphic forms (A, B and D) and a mixed crystal (M1) of cimetidine, obtained by preparation under different crystallization conditions, were characterized by microscopy, X-ray powder diffraction (XRPD) and infrared spectroscopy (IR). The discriminant models of four forms (A, B, D and M1) were established by discriminant partial least squares (PLS-DA) using different pretreated spectra. The R and RMSEP of samples in the prediction set by discriminant model with original spectra were 0.9959 and 0.1004. Among the quantitative models of binary mixtures (A and D) established by partial least squares (PLS) and least squares-support vector machine (LS-SVM) with different pretreated spectra, the LS-SVM models based on original and MSC spectra had better prediction effect with a R of 1.0000 and a RMSEP of 0.0134 for form A, and a R of 1.0000 and a RMSEP of 0.0024 for form D. For ternary mixtures, the established PLS quantitative models based on normalized spectra had relatively better prediction effect for forms A, B and D with R of 0.9901, 0.9820 and 0.9794 and RMSEP of 0.0471, 0.0529 and 0.0594, respectively. This research indicated that UV-vis-SWNIR DRS can be used as a simple, rapid, nondestructive qualitative and quantitative method for the analysis of drug polymorphs. Copyright © 2014 Elsevier B.V. All rights reserved.

  4. Infrared spectroscopy of stars

    Science.gov (United States)

    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.

  5. Near Infrared Spectroscopy

    Science.gov (United States)

    2009-01-01

    directly, but to evaluate the performance of each of these systems in their recommended (UMMS) and mar- keted (HT) configurations. Although we did not...son Technology (HT) oximeter is mar- keted specifically for use on the thenar muscle. We therefore used the thenar site for the HT sensor because...critical fourth fac- tor which differentiates near-infrared spectroscopic tissue monitors—the de- sign of the spectroscopic system . There are multiple

  6. Secondary and tertiary structure changes of reconstituted LmrA induced by nucleotide binding or hydrolysis - A Fourier transform attenuated total reflection infrared spectroscopy and tryptophan fluorescence quenching analysis

    NARCIS (Netherlands)

    Vigano, C; Margolles, A; van Veen, HW; Konings, WN; Ruysschaert, JM

    2000-01-01

    LmrA, a membrane protein of Lactococcus lactis, extrudes amphiphilic compounds from the inner leaflet of the cytoplasmic membrane, using energy derived from ATP hydrolysis. A combination of total reflection Fourier transform infrared spectroscopy, H-2/H exchange, and fluorescence quenching

  7. Determination of the thickness of silazane-based SiO(x) coatings in the submicrometer range by near-infrared reflection spectroscopy.

    Science.gov (United States)

    Scherzer, Tom; Mirschel, Gabriele; Heymann, Katja; Prager, Lutz; Buchmeiser, Michael R

    2009-02-01

    The thickness of thin silica layers in the submicrometer range, i.e., between about 150 and 700 nm, was determined by near-infrared (NIR) reflection spectroscopy. Silica layers were prepared by spin-coating of perhydropolysilazane (PHPS) on silicon wafers or poly(ethylene terephthalate) (PET) foil and subsequent conversion of the PHPS into SiO(x) by vacuum ultraviolet (VUV) irradiation at 172 nm. Since the NIR spectra of the inorganic layers do not show overtone and combination bands, analysis is based on tiny differences in reflectance of samples provided with layers of different thicknesses. Quantitative investigations were carried out by use of chemometric approaches on the basis of the partial least squares (PLS) algorithm. Optimization of the chemometric models was achieved by systematic variation of the preprocessing of the spectra before application of the PLS regression. The root mean square error of prediction (RMSEP) and the coefficient of determination R(2) were used for the evaluation of the various pretreatment strategies. Reference data for the calibration procedures were obtained by means of gravimetry. The maximum error for the determination of the thickness was estimated to be on the order of 20%. The method was used to monitor the homogeneity of the thickness of silica layers made by use of a pilot scale coating machine. Thickness profiles recorded by NIR spectroscopy showed clear differences between layers with uniform or non-uniform quality of the application. Moreover, a close correlation of the profiles with the average coating weights determined by gravimetry was found.

  8. Chemical Functionalization of Germanium with Dextran Brushes for Immobilization of Proteins Revealed by Attenuated Total Reflection Fourier Transform Infrared Difference Spectroscopy.

    Science.gov (United States)

    Schartner, Jonas; Hoeck, Nina; Güldenhaupt, Jörn; Mavarani, Laven; Nabers, Andreas; Gerwert, Klaus; Kötting, Carsten

    2015-07-21

    Protein immobilization studied by attenuated total reflection Fourier transform infrared (ATR-FT-IR) difference spectroscopy is an emerging field enabling the study of proteins at atomic detail. Gold or glass surfaces are frequently used for protein immobilization. Here, we present an alternative method for protein immobilization on germanium. Because of its high refractive index and broad spectral window germanium is the best material for ATR-FT-IR spectroscopy of thin layers. So far, this technique was mainly used for protein monolayers, which lead to a limited signal-to-noise ratio. Further, undesired protein-protein interactions can occur in a dense layer. Here, the germanium surface was functionalized with thiols and stepwise a dextran brush was generated. Each step was monitored by ATR-FT-IR spectroscopy. We compared a 70 kDa dextran with a 500 kDa dextran regarding the binding properties. All surfaces were characterized by atomic force microscopy, revealing thicknesses between 40 and 110 nm. To analyze the capability of our system we utilized N-Ras on mono-NTA (nitrilotriacetic acid) functionalized dextran, and the amount of immobilized Ras corresponded to several monolayers. The protein stability and loading capacity was further improved by means of tris-NTA for immobilization. Small-molecule-induced changes were revealed with an over 3 times higher signal-to-noise ratio compared to monolayers. This improvement may allow the observation of very small and so far hidden changes in proteins upon stimulus. Furthermore, we immobilized green fluorescent protein (GFP) and mCherry simultaneously enabling an analysis of the surface by fluorescence microscopy. The absence of a Förster resonance energy transfer (FRET) signal demonstrated a large protein-protein distance, indicating an even distribution of the protein within the dextran.

  9. Ultrafast infrared spectroscopy in photosynthesis.

    Science.gov (United States)

    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.

  10. Infrared Spectroscopy with Visible Light

    CERN Document Server

    Kalashnikov, Dmitry A; Kulik, Sergei P; Krivitsky, Leonid A

    2015-01-01

    Spectral measurements in the infrared (IR) optical range provide unique fingerprints of materials which are useful for material analysis, environmental sensing, and health diagnostics. Current IR spectroscopy techniques require the use of optical equipment suited for operation in the IR range, which faces challenges of inferior performance and high cost. Here we develop a spectroscopy technique, which allows spectral measurements in the IR range using visible spectral range components. The technique is based on nonlinear interference of infrared and visible photons, produced via Spontaneous Parametric Down Conversion (SPDC). The intensity interference pattern for a visible photon depends on the phase of an IR photon, which travels through the media. This allows determining properties of the media in the IR range from the measurements of visible photons. The technique can substitute and/or complement conventional IR spectroscopy techniques, as it uses well-developed optical components for the visible range.

  11. Fatty acids and fat-soluble vitamins in ewe's milk predicted by near infrared reflectance spectroscopy. Determination of seasonality.

    Science.gov (United States)

    Revilla, I; Escuredo, O; González-Martín, M I; Palacios, C

    2017-01-01

    The aim of the present work was to determine the fatty acid and fat-soluble vitamin composition and the season of ewe's milk production using NIR spectroscopy. 219 ewe's milk samples from different breeds and feeding regimes were taken each month over one year. Fatty acids were analyzed by gas chromatography, and retinol and α-, and γ-tocopherol by liquid chromatography. The results showed that the quantification was more accurate for the milk dried on paper, except for vitamins. Calibration statistical descriptors on milk dried on paper were good for capric, lauric, myristic, palmitoleic, stearic and oleic acids, and acceptable for caprilic, undecanoic, 9c, 11tCLA, ΣCLA, PUFA, ω3, ω6, retinol and α-tocopherol. The equations for the discrimination of seasonality was obtained using the partial least squares discriminant analysis (PLSDA) algorithm. 93% of winter samples and 89% of summer samples were correctly classified using the NIR spectra of milk dried on paper.

  12. To See the World in a Grain of Sand: Recognizing the Origin of Sand Specimens by Diffuse Reflectance Infrared Fourier Transform Spectroscopy and Multivariate Exploratory Data Analysis

    Science.gov (United States)

    Pezzolo, Alessandra De Lorenzi

    2011-01-01

    The diffuse reflectance infrared Fourier transform (DRIFT) spectra of sand samples exhibit features reflecting their composition. Basic multivariate analysis (MVA) can be used to effectively sort subsets of homogeneous specimens collected from nearby locations, as well as pointing out similarities in composition among sands of different origins.…

  13. Assessing saffron (Crocus sativus L.) adulteration with plant-derived adulterants by diffuse reflectance infrared Fourier transform spectroscopy coupled with chemometrics.

    Science.gov (United States)

    Petrakis, Eleftherios A; Polissiou, Moschos G

    2017-01-01

    Saffron, the dried red stigmas of the plant Crocus sativus L., is well-known as one of the most important and expensive spices worldwide. It is thus highly susceptible to fraudulent practices that employ, among others, plant-derived adulterants. This study presents an application of diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and chemometric techniques for evaluating adulteration of saffron with six characteristic adulterants of plant origin, i.e. C. sativus stamens, calendula, safflower, turmeric, buddleja, and gardenia. The proposed method involved a three-step process for the detection of adulteration as well as for the identification and quantification of adulterants. Partial least squares discriminant analysis (PLS-DA) was applied to perform authentication of saffron based on mid-infrared fingerprints (4000-600cm(-1)), resulting in 99% correct classification of pure saffron and saffron adulterated at 5-20% (w/w) levels. Adulterant identification in positive samples was performed with high sensitivity and specificity by a six-class PLS-DA model, with spectroscopic data from the region 2000-600cm(-1). Subsequently, partial least squares (PLS) regression models were built for the quantification of each adulterant. By using synergy interval PLS (siPLS) for variable selection, models with improved performance were developed, with detection limits ranging from 1.0% to 3.1% (w/w). The results obtained illustrate that this strategy based on DRIFTS has the potential to complement existing methodologies for the rapid and cost-effective assessment of typical saffron frauds.

  14. Detection Limits for Blood on Fabrics Using Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) Spectroscopy and Derivative Processing.

    Science.gov (United States)

    Lu, Zhenyu; DeJong, Stephanie A; Cassidy, Brianna M; Belliveau, Raymond G; Myrick, Michael L; Morgan, Stephen L

    2016-06-27

    Attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR) was used to detect blood stains based on signature protein absorption in the mid-IR region, where intensity changes in the spectrum can be related to blood concentration. Partial least squares regression (PLSR) was applied for multivariate calibrations of IR spectra of blood dilutions on four types of fabric (acrylic, nylon, polyester, and cotton). Gap derivatives (GDs) were applied as a preprocessing technique to optimize the performance of calibration models. We report a much improved IR detection limit (DL) for blood on cotton (2700× in dilution factor units) and the first IR DL reported for blood on nylon (250×). Due to sample heterogeneity caused by fabric hydrophobicity, acrylic fabric produced variable ATR FT-IR spectra that caused poor DLs in concentration units compared to previous work. Polyester showed a similar problem at low blood concentrations that lead to a relatively poor DL as well. However, the increased surface sensitivity and decreased penetration depth of ATR FT-IR make it an excellent choice for detection of small quantities of blood on the front surface of all fabrics tested (0.0010 µg for cotton, 0.0077 µg for nylon, 0.011 µg for acrylic, and 0.0066 µg for polyester).

  15. A Catalytic Path for Electrolyte Reduction in Lithium-Ion Cells Revealed by in Situ Attenuated Total Reflection-Fourier Transform Infrared Spectroscopy

    KAUST Repository

    Shi, Feifei

    2015-03-11

    © 2015 American Chemical Society. Although controlling the interfacial chemistry of electrodes in Li-ion batteries (LIBs) is crucial for maintaining the reversibility, electrolyte decomposition has not been fully understood. In this study, electrolyte decomposition on model electrode surfaces (Au and Sn) was investigated by in situ attenuated total reflection-Fourier transform infrared (ATR-FTIR) spectroscopy. Simultaneously obtained ATR-FTIR spectra and cyclic voltammetry measurements show that lithium ethylene dicarbonate and lithium propionate form on the Au electrode at 0.6 V, whereas diethyl 2,5-dioxahexane dicarboxylate and lithium propionate form on the Sn electrode surface at 1.25 V. A noncatalytic reduction path on the Au surface and a catalytic reduction path on the Sn surface are introduced to explain the surface dependence of the overpotential and product selectivity. This represents a new concept for explaining electrolyte reactions on the anode of LIBs. The present investigation shows that catalysis plays a dominant role in the electrolyte decomposition process and has important implications in electrode surface modification and electrolyte recipe selection, which are critical factors for enhancing the efficiency, durability, and reliability of LIBs.

  16. Attenuated Total Reflectance-Fourier Transform Infrared Spectroscopy on Intact Dried Leaves of Sage (Salvia officinalis L.): Accelerated Chemotaxonomic Discrimination and Analysis of Essential Oil Composition.

    Science.gov (United States)

    Gudi, Gennadi; Krähmer, Andrea; Krüger, Hans; Schulz, Hartwig

    2015-10-01

    Sage (Salvia officinalis L.) is cultivated worldwide for its aromatic leaves, which are used as herbal spice, and for phytopharmaceutical applications. Fast analytical strategies for essential oil analysis, performed directly on plant material, would reduce the delay between sampling and analytical results. This would enhance product quality by improving technical control of cultivation. The attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR) method described here provides a reliable calibration model for quantification of essential oil components [EOCs; R(2) = 0.96; root-mean-square error of cross-validation (RMSECV) = 0.249 mL 100 g(-1) of dry matter (DM); and range = 1.115-5.280 mL 100 g(-1) of DM] and main constituents [e.g., α-thujone/β-thujone; R(2) = 0.97/0.86; RMSECV = 0.0581/0.0856 mL 100 g(-1) of DM; and range = 0.010-1.252/0.005-0.893 mL 100 g(-1) of DM] directly on dried intact leaves of sage. Except for drying, no further sample preparation is required for ATR-FTIR, and the measurement time of less than 5 min per sample contrasts with the most common alternative of hydrodistillation followed by gas chromatography analysis, which can take several hours per sample.

  17. Detection and quantification of soymilk in cow-buffalo milk using Attenuated Total Reflectance Fourier Transform Infrared spectroscopy (ATR-FTIR).

    Science.gov (United States)

    Jaiswal, Pranita; Jha, Shyam Narayan; Borah, Anjan; Gautam, Anuj; Grewal, Manpreet Kaur; Jindal, Gaurav

    2015-02-01

    Milk consumption is steadily increasing, especially in India and China, due to rising income. To bridge the gap between supply and demand, unscrupulous milk vendors add milk-like products from vegetable sources (soymilk) to milk without declaration. A rapid detection technique is required to enforce the safety norms of food regulatory authorities. Fourier Transform Infrared (FTIR) spectroscopy has demonstrated potential as a rapid quality monitoring method and was therefore explored for detection of soymilk in milk. In the present work, spectra of milk, soymilk (SM), and milk adulterated with known quantity of SM were acquired in the wave number range of 4000-500cm(-1) using Attenuated Total Reflectance (ATR)-FTIR. The acquired spectra revealed differences amongst milk, SM and adulterated milk (AM) samples in the wave number range of 1680-1058cm(-1). This region encompasses the absorption frequency of amide-I, amide-II, amide-III, beta-sheet protein, α-tocopherol and Soybean Kunitz Trypsin Inhibitor. Principal component analysis (PCA) showed clustering of samples based on SM concentration at 5% level of significance and thus SM could be detected in milk using ATR-FTIR. The SM was best predicted in the range of 1472-1241cm(-1) using multiple linear regression with coefficient of determination (R(2)) of 0.99 and 0.92 for calibration and validation, respectively. Copyright © 2014 Elsevier Ltd. All rights reserved.

  18. Evaluation of infrared-reflection absorption spectroscopy measurement and locally weighted partial least-squares for rapid analysis of residual drug substances in cleaning processes.

    Science.gov (United States)

    Nakagawa, Hiroshi; Tajima, Takahiro; Kano, Manabu; Kim, Sanghong; Hasebe, Shinji; Suzuki, Tatsuya; Nakagami, Hiroaki

    2012-04-17

    The usefulness of infrared-reflection absorption spectroscopy (IR-RAS) for the rapid measurement of residual drug substances without sampling was evaluated. In order to realize the highly accurate rapid measurement, locally weighted partial least-squares (LW-PLS) with a new weighting technique was developed. LW-PLS is an adaptive method that builds a calibration model on demand by using a database whenever prediction is required. By adding more weight to samples closer to a query, LW-PLS can achieve higher prediction accuracy than PLS. In this study, a new weighting technique is proposed to further improve the prediction accuracy of LW-PLS. The root-mean-square error of prediction (RMSEP) of the IR-RAS spectra analyzed by LW-PLS with the new weighting technique was compared with that analyzed by PLS and locally weighted regression (LWR). The RMSEP of LW-PLS with the proposed weighting technique was about 36% and 14% smaller than that of PLS and LWR, respectively, when ibuprofen was a residual drug substance. Similarly, LW-PLS with the weighting technique was about 39% and 24% better than PLS and LWR in RMSEP, respectively, when magnesium stearate was a residual excipient. The combination of IR-RAS and LW-PLS with the proposed weighting technique is a very useful rapid measurement technique of the residual drug substances.

  19. Application of near-infrared reflectance spectroscopy for the estimation of protein and L-canavanine contents in seeds of one-flowered vetch (Vicia articulate Hornem.)

    Energy Technology Data Exchange (ETDEWEB)

    Sanchez Vioque, R.; Rodriguez Conde, M. F.; Mozos Pascual, M. de los

    2009-07-01

    In this work it has been evaluated the effectiveness of near-infrared reflectance spectroscopy (NIRS) for the estimation of two constituents affecting the nutritional quality of the seeds of one-flowered vetch (Vicia articulate Hornem.): protein and L-canavanine, a toxic non-protein amino acid. The NIRS calibrations showed good statistics with coefficients of multiple determination (R{sup 2}) of 0.97 for total protein and 0.95 for L-canavanine. The developed equations were further used to estimate the contents of protein and L-canavanine of a set of unknown samples (external validation). The equation for total protein was able to predict with an accuracy similar to that of the reference method showing a correlation (r{sup 2}) between the reference and predicted values of 0.95. In the case of L-canavanine, r{sup 2} was only 0.72 and the equation was only effective to discriminate samples into groups of low, medium and high contents. (Author) 20 refs.

  20. The characterization of caffeine and nine individual catechins in the leaves of green tea (Camellia sinensis L.) by near-infrared reflectance spectroscopy.

    Science.gov (United States)

    Lee, Min-Seuk; Hwang, Young-Sun; Lee, Jinwook; Choung, Myoung-Gun

    2014-09-01

    Near-infrared reflectance spectroscopy (NIRS) was used to determine the contents of caffeine and nine individual catechins in tea leaves. A total of 665 samples were scanned by NIRS, and also by high performance liquid chromatography coupled to a diode array detector to determine the contents of caffeine and nine individual catechins. The calibration models for caffeine, EGC, C, EGCG, EC, ECG, and total catechins had high r(2) (more than 0.90) and RSP (the ratio of standard deviation of reference data to SEP(C) in the external validation set) values (more than 4.1), indicating a good correlation between reference values and NIRS predicted values. In contrast, the calibration models of GC and EGCG-3Me had low r(2) and RSP values (below 0.8 and 2.0). Therefore, these results suggest that NIRS could be applied for the rapid determination of the contents of caffeine, EGC, C, EGCG, EC, ECG, and total catechins in tea leaves for breeding programs that develop high-quality tea plants.

  1. Near-infrared diffuse reflectance spectroscopy with sample spots and chemometrics for fast determination of bovine serum albumin in micro-volume samples

    Institute of Scientific and Technical Information of China (English)

    Cai-Jing Cui; Wen-Sheng Cai; Xue-Guang Shao

    2013-01-01

    Near-infrared diffuse reflectance spectroscopy (NIRDRS) has attracted more and more attention in analyzing the components in samples with complex matrices.However,to apply this technique to micro-analysis,there are still some obstacles to overcome such as the low sensitivity and spectral overlapping associated with this approach.A method for fast determination of bovine serum albumin (BSA) in micro-volume samples was studied using NIRDRS with sample spots and chemometric techniques.10 μL of sample spotted on a filter paper substrate was used for the spectral measurements.Quantitative analysis was obtained by partial least squares (PLS) regression with signal processing and variable selection.The results show that the correlation coefficient (R) between the predicted and the reference concentration is 0.9897 and the recoveries are in the range of 87.4%-114.4% for the validation samples in the concentration range of 0.61-8.10 mg/mL.These results suggest that the method has the potential to quickly measure proteins in micro-volume solutions.

  2. Evaluation of low trans fat edible oils by attenuated total reflection-Fourier transform infrared spectroscopy and gas chromatography: a comparison of analytical approaches.

    Science.gov (United States)

    Tyburczy, Cynthia; Mossoba, Magdi M; Fardin-Kia, Ali Reza; Rader, Jeanne I

    2012-08-01

    Current interest by the food industry in exploring reformulation options that lower the content of trans fat in edible fats and oils requires methods to accurately measure low levels of trans fat. In the present study, the quantitation of trans fat in 25 edible fat and oil samples was evaluated using two current analytical approaches, attenuated total reflection-Fourier transform infrared spectroscopy (ATR-FTIR), and gas chromatography with flame ionization detection (GC-FID) according to Official Methods of the American Oil Chemists' Society. Significant differences between the ATR-FTIR and reference GC-FID quantitations were found for samples with a trans fat content fat. These discrepancies could be explained, in part, by the presence of certain oil constituents (e.g., vitamins, carotenoids, high levels of saturated fat) that produced absorbance bands at or near 966 cm(-1) in the ATR-FTIR spectra, a region that was previously identified as being characteristic of isolated trans double bonds. Results demonstrate that the natural content of such oil constituents could result in significant overestimations of trans fat when ATR-FTIR is used to analyze edible fats and oils with a trans fat content fat.

  3. Mapping of Total Carbon and Clay Contents in Glacial Till Soil Using On-the-Go Near-Infrared Reflectance Spectroscopy and Partial Least Squares Regression

    Institute of Scientific and Technical Information of China (English)

    SHEN Zhang-Quan; SHAN Ying-Jie; PENG Li; JIANG Yu-Gen

    2013-01-01

    Characterizing spatial variability of soil attributes,using traditional soil sampling and laboratory analysis,is cost prohibitive.The potential benefit of managing soils on a site-specific basis is well established.High variations in glacial till soil render detailed soil mapping difficult with limited number of soil samples.To overcome this problem,this paper demonstrates the feasibility of soil carbon and clay mapping using the newly developed on-the-go near-infrared reflectance spectroscopy (NIRS).Compared with the geostatistics method,the partial least squares regression (PLSR),with NIRS measurements,could yield a more detailed map for both soil carbon and clay.Further,by using independent validation dataset,the accuracy of predicting could be improved significantly for soil clay content and only slightly for soil carbon content.Owing to the complexity of field conditions,more work on data processing and calibration modeling might be necessary for using on-the-go NIRS measurements.

  4. Optimizing the models for rapid determination of chlorogenic acid, scopoletin and rutin in plant samples by near-infrared diffuse reflectance spectroscopy

    Science.gov (United States)

    Mao, Zhiyi; Shan, Ruifeng; Wang, Jiajun; Cai, Wensheng; Shao, Xueguang

    2014-07-01

    Polyphenols in plant samples have been extensively studied because phenolic compounds are ubiquitous in plants and can be used as antioxidants in promoting human health. A method for rapid determination of three phenolic compounds (chlorogenic acid, scopoletin and rutin) in plant samples using near-infrared diffuse reflectance spectroscopy (NIRDRS) is studied in this work. Partial least squares (PLS) regression was used for building the calibration models, and the effects of spectral preprocessing and variable selection on the models are investigated for optimization of the models. The results show that individual spectral preprocessing and variable selection has no or slight influence on the models, but the combination of the techniques can significantly improve the models. The combination of continuous wavelet transform (CWT) for removing the variant background, multiplicative scatter correction (MSC) for correcting the scattering effect and randomization test (RT) for selecting the informative variables was found to be the best way for building the optimal models. For validation of the models, the polyphenol contents in an independent sample set were predicted. The correlation coefficients between the predicted values and the contents determined by high performance liquid chromatography (HPLC) analysis are as high as 0.964, 0.948 and 0.934 for chlorogenic acid, scopoletin and rutin, respectively.

  5. Quantification of kavalactones and determination of kava (Piper methysticum) chemotypes using near-infrared reflectance spectroscopy for quality control in vanuatu.

    Science.gov (United States)

    Lasme, Privat; Davrieux, Fabrice; Montet, Didier; Lebot, Vincent

    2008-07-09

    Kava ( Piper methysticum Forst f., Piperaceae) has anxiolytic properties and the ability to promote a state of relaxation without the loss of mental alertness. The rapid growth of the nutraceutical market between 1998 and 2000 has been stopped by a ban in Europe and Australia because of some suspicion of liver toxicity. It is now important to develop a fast, cheap, and reliable quality test to control kava exports. The aim of this study is to develop a calibration of the near-infrared reflectance spectroscopy (NIRS) using partial least-squares (PLS) regression. Two hundred thirty-six samples of kava roots, stumps, and basal stems were collected from the Vanuatu Agricultural Research and Technical Centre germplasm collection and from four villages. These samples, representing 45 different varieties, were analyzed using NIRS to record their absorption spectra between 400 and 2500 nm. A set of 101 selected samples was analyzed for their kavalactone content using HPLC. The results were used for PLS calibration of the NIRS. The NIRS prediction of the kavalactone content and the dry matter were in agreement with the HPLC results. There were good correlations between these two series of results, and coefficients ( R (2)) were all close to 1. The measurements were reproducible and had repeatability on par with the HPLC method. The NIRS system has been calibrated for the six major kavalactone content measurements, and it is suggested that this method could be used for quality control in Vanuatu.

  6. [Determination of Alcoholysis Degree and Volatile Matter of Poly-Vinyl Alcohol Using Diffuse-Reflection Near Infrared Spectroscopy].

    Science.gov (United States)

    Xie, Jin-chun; Yuan, Hong-fu; Yan, Xiang-jun; Zhao, Xin-liang; Song, Chun-feng; Wang, Xiao-ming; Li, Xiao-yu

    2016-01-01

    A new method using reflection NIR technology was developed to determine the alcoholysis degree and volatile matter of Poly-vinyl alcohol (PVA). 120 samples were used in this research. NIR spectra of the sample were scanned by the spectrometer from 1 000 to 1 800 nm. The alcoholysis degree and volatile matter were determined by the national standard method of volumetric and gravimetric method respectivily. Partial least squares (PLS1) was used to establish the quantitative correction model of alcoholysis degree and volatile matter of PVA. The corrected relationship (Rc) of alcoholysis degree and volatile matter was 0.976 and 0.981 respectively. The corrected standard deviation(SEC) was 0.176 and 0.197. The predicted relationship (R(p)) was 0.967 and 0.969. The predicted deviation(SEP) was 0.202 and 0.193. The test for actual samples showed that the NIR method was fitted for the requirement of PVA analysis.

  7. Adsorption of acrolein, propanal, and allyl alcohol on Pd(111): a combined infrared reflection-absorption spectroscopy and temperature programmed desorption study.

    Science.gov (United States)

    Dostert, Karl-Heinz; O'Brien, Casey P; Mirabella, Francesca; Ivars-Barceló, Francisco; Schauermann, Swetlana

    2016-05-18

    Atomistic-level understanding of the interaction of α,β-unsaturated aldehydes and their derivatives with late transition metals is of fundamental importance for the rational design of new catalytic materials with the desired selectivity towards C[double bond, length as m-dash]C vs. C[double bond, length as m-dash]O bond partial hydrogenation. In this study, we investigate the interaction of acrolein, and its partial hydrogenation products propanal and allyl alcohol, with Pd(111) as a prototypical system. A combination of infrared reflection-absorption spectroscopy (IRAS) and temperature programmed desorption (TPD) experiments was applied under well-defined ultrahigh vacuum (UHV) conditions to obtain detailed information on the adsorption geometries of acrolein, propanal, and allyl alcohol as a function of coverage. We compare the IR spectra obtained for multilayer coverages, reflecting the molecular structure of unperturbed molecules, with the spectra acquired for sub-monolayer coverages, at which the chemical bonds of the molecules are strongly distorted. Coverage-dependent IR spectra of acrolein on Pd(111) point to the strong changes in the adsorption geometry with increasing acrolein coverage. Acrolein adsorbs with the C[double bond, length as m-dash]C and C[double bond, length as m-dash]O bonds lying parallel to the surface in the low coverage regime and changes its geometry to a more upright orientation with increasing coverage. TPD studies indicate decomposition of the species adsorbed in the sub-monolayer regime upon heating. Similar strong coverage dependence of the IR spectra were found for propanal and allyl alcohol. For all investigated molecules a detailed assignment of vibrational bands is reported.

  8. Co-adsorption of oxygen and formic acid on rutile TiO2 (110) studied by infrared reflection-absorption spectroscopy

    Science.gov (United States)

    Mattsson, Andreas; Österlund, Lars

    2017-09-01

    Adsorption of formic acid and co-adsorption with oxygen have been investigated on the rutile TiO2(110) surface using p- and s-polarized infrared reflection-absorption spectroscopy (IRRAS) at O2 exposures between 45 L to 8100 L and at temperatures between 273 K and 343 K. On the clean surface formic acid dissociates into a formate ion (formate) and a proton. Formate binds to two five-fold coordinated Ti atoms in the troughs along the [001] direction, and the proton binds to neighboring bridging O atoms. Exposure of adsorbed formate to O2 leads to a decrease in the asymmetric νas(OCO) band at 1532 cm-1 and to the concomitant formation of a new vibration band at 1516 cm-1. From the s-and p-polarized IRRAS measurements performed at different O2 exposures, surface pre-treatments and substrate temperatures, and by comparisons with previous reports, we conclude that the new species is a bidentate surface hydrogen carbonate, which is formed by reaction between formate and oxygen adatoms on the surface. The σv reflection plane of the surface hydrogen carbonate molecule is oriented along the [001] direction, i.e. the same direction as the adsorbed formate molecule. On the clean TiO2(110) surface exposed to O2 prior to formic acid adsorption, similar results are obtained. The reaction rate to form surface hydrogen carbonate from formate is found to follow first-order kinetics, with an apparent activation energy of Er=0.25 eV.

  9. Discrimination of various paper types using diffuse reflectance ultraviolet-visible near-infrared (UV-Vis-NIR) spectroscopy: forensic application to questioned documents.

    Science.gov (United States)

    Kumar, Raj; Kumar, Vinay; Sharma, Vishal

    2015-06-01

    Diffuse reflectance ultraviolet-visible-near-infrared (UV-Vis-NIR) spectroscopy is applied as a means of differentiating various types of writing, office, and photocopy papers (collected from stationery shops in India) on the basis of reflectance and absorbance spectra that otherwise seem to be almost alike in different illumination conditions. In order to minimize bias, spectra from both sides of paper were obtained. In addition, three spectra from three different locations (from one side) were recorded covering the upper, middle, and bottom portions of the paper sample, and the mean average reflectivity of both the sides was calculated. A significant difference was observed in mean average reflectivity of Side A and Side B of the paper using Student's pair >t-test. Three different approaches were used for discrimination: (1) qualitative features of the whole set of samples, (2) principal component analysis, and (3) a combination of both approaches. On the basis of the first approach, i.e., qualitative features, 96.49% discriminating power (DP) was observed, which shows highly significant results with the UV-Vis-NIR technique. In the second approach the discriminating power is further enhanced by incorporating the principal component analysis (PCA) statistical method, where this method describes each UV-Vis spectrum in a group through numerical loading values connected to the first few principal components. All components described 100% variance of the samples, but only the first three PCs are good enough to explain the variance (PC1 = 51.64%, PC2 = 47.52%, and PC3 = 0.54%) of the samples; i.e., the first three PCs described 99.70% of the data, whereas in the third approach, the four samples, C, G, K, and N, out of a total 19 samples, which were not differentiated using qualitative features (approach no. 1), were therefore subjected to PCA. The first two PCs described 99.37% of the spectral features. The discrimination was achieved by using a loading plot between

  10. Comparison of methodologies for separation of fungal isolates using Fourier transform infrared (FTIR) spectroscopy and Fourier transform infrared-attenuated total reflectance (FTIR-ATR) microspectroscopy.

    Science.gov (United States)

    Oberle, Jennifer; Dighton, John; Arbuckle-Keil, Georgia

    2015-11-01

    Twenty distinct fungal isolates were analysed using three methods of sample preparation for FTIR spectroscopy and FTIR-ATR microspectroscopy to test for differences in surface chemical composition between living and dried fungal samples, as well as differences between surface chemistry and overall chemistry of homogenized dried samples. Results indicated that visually the FTIR spectra of different fungi are remarkably similar with subtle discernable differences, which statistical analysis of the spectra supported. Within each data set, different fungal isolates were responsible for statistical differences. Lack of congruence between each of the methods used suggests that determination of chemical composition is highly dependent upon the method of sample preparation and analysis (surface vs. whole) applied.

  11. Attenuated Total Reflectance Fourier transform infrared spectroscopy for determination of Long Chain Free Fatty Acid concentration in oily wastewater using the double wavenumber extrapolation technique.

    Science.gov (United States)

    Hao, Zisu; Malyala, Divya; Dean, Lisa; Ducoste, Joel

    2017-04-01

    Long Chain Free Fatty Acids (LCFFAs) from the hydrolysis of fat, oil and grease (FOG) are major components in the formation of insoluble saponified solids known as FOG deposits that accumulate in sewer pipes and lead to sanitary sewer overflows (SSOs). A Double Wavenumber Extrapolative Technique (DWET) was developed to simultaneously measure LCFFAs and FOG concentrations in oily wastewater suspensions. This method is based on the analysis of the Attenuated Total Reflectance-Fourier transform infrared spectroscopy (ATR-FTIR) spectrum, in which the absorbance of carboxyl bond (1710cm(-1)) and triglyceride bond (1745cm(-1)) were selected as the characteristic wavenumbers for total LCFFAs and FOG, respectively. A series of experiments using pure organic samples (Oleic acid/Palmitic acid in Canola oil) were performed that showed a linear relationship between the absorption at these two wavenumbers and the total LCFFA. In addition, the DWET method was validated using GC analyses, which displayed a high degree of agreement between the two methods for simulated oily wastewater suspensions (1-35% Oleic acid in Canola oil/Peanut oil). The average determination error of the DWET approach was ~5% when the LCFFA fraction was above 10wt%, indicating that the DWET could be applied as an experimental method for the determination of both LCFFAs and FOG concentrations in oily wastewater suspensions. Potential applications of this DWET approach includes: (1) monitoring the LCFFAs and FOG concentrations in grease interceptor (GI) effluents for regulatory compliance; (2) evaluating alternative LCFFAs/FOG removal technologies; and (3) quantifying potential FOG deposit high accumulation zones in the sewer collection system.

  12. Elucidating the effects of cholesterol on the molecular packing of double-chained cationic lipid langmuir monolayers by infrared reflection-absorption spectroscopy.

    Science.gov (United States)

    Kuo, An-Tsung; Chang, Chien-Hsiang

    2015-01-01

    Cholesterol has been suggested to play a role in stable vesicle formation by adjusting the molecular packing of the vesicular bilayer. To explore the mechanisms involved in adjusting the bilayer structure by cholesterol, the molecular packing behavior in a mimic outer layer of cationic dialkyldimethylammonium bromide (DXDAB)/cholesterol vesicular bilayer was investigated by the Langmuir monolayer approach with infrared reflection-absorption spectroscopy (IRRAS). The results indicated that the addition of cholesterol in the DXDAB Langmuir monolayers not only restrained the desorption of the DXDAB with short hydrocarbon chains, such as ditetradecyldimethylammonium bromide or dihexadecyldimethylammonium bromide, into the aqueous phase but also induced a condensing effect on the DXDAB monolayers. At a liquid-expanded (LE) state, the ordering effect of cholesterol accompanying the condensing effect occurred in the mixed DXDAB/cholesterol monolayers due to the tendency of maximizing hydrocarbon chain contact between cholesterol and the neighboring hydrocarbon chains. However, for the mixed monolayers containing the DXDAB with long hydrocarbon chains, such as dioctadecyldimethylammonium bromide (DODAB), the disordering effect of cholesterol took place at a liquid-condensed (LC) state. This was related to the molecular structure of cholesterol and hydrocarbon chain length of DODAB. The rigid sterol ring of cholesterol hindered the portion of neighboring hydrocarbon chains from motion. However, the flexible alkyl side-chain of cholesterol along with the corresponding portion of neighboring hydrocarbon chains formed a fluidic region, counteracting the enhanced conformational order induced by the sterol ring of cholesterol. Furthermore, the long hydrocarbon chains of DODAB possessed a more pronounced motion freedom, resulting in a more disordered packing of the monolayers.

  13. Measurement of conjugated linoleic acid (CLA) in CLA-rich soy oil by attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR).

    Science.gov (United States)

    Kadamne, Jeta V; Jain, Vishal P; Saleh, Mohammed; Proctor, Andrew

    2009-11-25

    Conjugated linoleic acid (CLA) isomers in oils are currently measured as fatty acid methyl esters by a gas chromatography-flame ionization detector (GC-FID) technique, which requires approximately 2 h to complete the analysis. Hence, we aim to develop a method to rapidly determine CLA isomers in CLA-rich soy oil. Soy oil with 0.38-25.11% total CLA was obtained by photo-isomerization of 96 soy oil samples for 24 h. A sample was withdrawn at 30 min intervals with repeated processing using a second batch of oil. Six replicates of GC-FID fatty acid analysis were conducted for each oil sample. The oil samples were scanned using attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR), and the spectrum was collected. Calibration models were developed using partial least-squares (PLS-1) regression using Unscrambler software. Models were validated using a full cross-validation technique and tested using samples that were not included in the calibration sample set. Measured and predicted total CLA, trans,trans CLA isomers, total mono trans CLA isomers, trans-10,cis-12 CLA, trans-9,cis-11 CLA and cis-10,trans-12 CLA, and cis-9,trans-11 CLA had cross-validated coefficients of determinations (R2v) of 0.97, 0.98, 0.97, 0.98, 0.97, and 0.99 and corresponding root-mean-square error of validation (RMSEV) of 1.14, 0.69, 0.27, 0.07, 0.14, and 0.07% CLA, respectively. The ATR-FTIR technique is a rapid and less expensive method for determining CLA isomers in linoleic acid photo-isomerized soy oil than GC-FID.

  14. Adsorption of formic acid on rutile TiO{sub 2} (110) revisited: An infrared reflection-absorption spectroscopy and density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Mattsson, A.; Österlund, L. [Department of Engineering Sciences, The Ångström Laboratory, Uppsala University, P.O. Box 534, SE-751 21 Uppsala (Sweden); Hu, Shuanglin, E-mail: shuanglin.hu@kemi.uu.se; Hermansson, K. [Department of Chemistry, The Ångström Laboratory, Uppsala University, P. O. Box 538, SE-751 21 Uppsala (Sweden)

    2014-01-21

    Formic acid (HCOOH) adsorption on rutile TiO{sub 2} (110) has been studied by s- and p-polarized infrared reflection-absorption spectroscopy (IRRAS) and spin-polarized density functional theory together with Hubbard U contributions (DFT+U) calculations. To compare with IRRAS spectra, the results from the DFT+U calculations were used to simulate IR spectra by employing a three-layer model, where the adsorbate layer was modelled using Lorentz oscillators with calculated dielectric constants. To account for the experimental observations, four possible formate adsorption geometries were calculated, describing both the perfect (110) surface, and surfaces with defects; either O vacancies or hydroxyls. The majority species seen in IRRAS was confirmed to be the bridging bidentate formate species with associated symmetric and asymmetric frequencies of the ν(OCO) modes measured to be at 1359 cm{sup −1} and 1534 cm{sup −1}, respectively. The in-plane δ(C–H) wagging mode of this species couples to both the tangential and the normal component of the incident p-polarized light, which results in absorption and emission bands at 1374 cm{sup −1} and 1388 cm{sup −1}. IRRAS spectra measured on surfaces prepared to be either reduced, stoichiometric, or to contain surplus O adatoms, were found to be very similar. By comparisons with computed spectra, it is proposed that in our experiments, formate binds as a minority species to an in-plane Ti{sub 5c} atom and a hydroxyl, rather than to O vacancy sites, the latter to a large extent being healed even at our UHV conditions. Excellent agreement between calculated and experimental IRRAS spectra is obtained. The results emphasize the importance of protonation and reactive surface hydroxyls – even under UHV conditions – as reactive sites in e.g., catalytic applications.

  15. 近红外光谱法对黄豆和酱油的质量分析%Quality Analysis of Soy beans and Soy sauce by Near-Infrared Reflectance Spectroscopy Method

    Institute of Scientific and Technical Information of China (English)

    吴俊

    2011-01-01

    Near-Infrared Reflectance Spectroscopy (which is called NIRS) analysis techniques is a new non-destruction testing technique,which provides high efficiency, rapid and accuracy on sample testing. In this paper, spectral analysis, modeling and method assessment were investigated to define its feasibility on the quality analysis of soy beans and soy sauce.%近红外光谱(Near-infrared Reflectance Spectroscopy,NIRS)分析技术是一项新的无损检测技术,能够高效、快速、准确检测样品.本文通过光谱分析、模型建立、方法评估三个方面确定近红外光谱技术应用于黄豆和酱油质量分析的可行性.

  16. [Prediction of soil organic carbon in different soil fractions of black soils in Northeast China using near-infrared reflectance spectroscopy].

    Science.gov (United States)

    Fan, Ru-qin; Yang, Xue-ming; Zhang, Xiao-ping; Shen, Yan; Liang, Ai-zhen; Shi, Xiu-huan; Wei, Shou-cai; Chen, Xue-wen

    2012-02-01

    The soil organic carbon (SOC) associated with different soil fractions varies in the composition and dynamics. The present work is aimed to evaluate the potential of near infrared spectroscopy (NIRS) to predict SOC content in different soil fractions of black soils. SOC contents of 136 black soil samples in China were analyzed and the NIR spectra were collected using a VECTOR/22 (Fourier transform infrared spectroscopy). Partial least squares (PLS) regression with cross validation was used to develop calibrations between reference data and NIRS spectra (n = 100) which were validated using an independent set of samples (n = 36). Predictions for water-sieved aggregate associated organic carbon were generally good with R2 (coefficient of determination) ranging from 0.69 to 0.82 and the RPD (residual prediction deviation) from 1.2 to 1.8. NIRS well predicted the SOC in soil fractions and could reduce tedious laboratory analysis.

  17. Isotope-edited infrared spectroscopy.

    Science.gov (United States)

    Buchner, Ginka S; Kubelka, Jan

    2012-01-01

    Isotope-edited infrared (IR) spectroscopy is a powerful tool for studying structural and dynamical properties of peptides and proteins with site-specific resolution. Labeling of selected amide carbonyls with (13)C results in detectable sidebands of amide I' vibrations, which provide information about local conformation and/or solvent exposure without structural perturbation to the protein. Incorporation of isotopically labeled amino acids at specific positions is achieved by the chemical synthesis of the studied proteins. We describe the basic procedures for synthesis of (13)C isotopically edited protein samples, experimental IR spectroscopic measurements, and analysis of the site-specific structural changes from the thermal unfolding IR data.

  18. Estimating soil quality indicators with diffuse reflectance spectroscopy

    Science.gov (United States)

    Rapid estimation of soil quality is needed for determining and mapping soil variability in site-specific management. One technology that can fulfill this need is diffuse reflectance spectroscopy, which measures light reflected from the soil in the visible and near infrared wavelength bands. Reflecta...

  19. Adsorption of isophorone and trimethyl-cyclohexanone on Pd(111): A combination of infrared reflection absorption spectroscopy and density functional theory studies

    Science.gov (United States)

    Dostert, Karl-Heinz; O'Brien, Casey P.; Liu, Wei; Riedel, Wiebke; Savara, Aditya; Tkatchenko, Alexandre; Schauermann, Swetlana; Freund, Hans-Joachim

    2016-08-01

    Understanding the interaction of α,β-unsaturated carbonyl compounds with late transition metals is a key prerequisite for rational design of new catalysts with desired selectivity towards C = C or C = O bond hydrogenation. The interaction of the α,β-unsaturated ketone isophorone and the saturated ketone TMCH (3,3,5-trimethylcyclohexanone) with Pd(111) was investigated in this study as a prototypical system. Infrared reflection-absorption spectroscopy (IRAS) and density functional theory calculations including van der Waals interactions (DFT + vdWsurf) were combined to form detailed assignments of IR vibrational modes in the range from 3000 cm- 1 to 1000 cm- 1 in order to obtain information on the binding of isophorone and TMCH to Pd(111) as well as to study the effect of co-adsorbed hydrogen. IRAS measurements were performed with deuterium-labeled (d5-) isophorone, in addition to unlabeled isophorone and unlabeled TMCH. Experimentally observed IR absorption features and calculated vibrational frequencies indicate that isophorone and TMCH molecules in multilayers have a mostly unperturbed structure with random orientation. At sub-monolayer coverages, strong perturbation and preferred orientations of the adsorbates were found. At low coverage, isophorone interacts strongly with Pd(111) and adsorbs in a flat-lying geometry with the C = C and C = O bonds parallel, and a CH3 group perpendicular, to the surface. At intermediate sub-monolayer coverage, the C = C bond is strongly tilted, while the C = O bond remains flat-lying, which indicates a prominent perturbation of the conjugated π system. Pre-adsorbed hydrogen leads to significant changes in the adsorption geometry of isophorone, which suggests a weakening of its binding to Pd(111). At low coverage, the structure of the CH3 groups seems to be mostly unperturbed on the hydrogen pre-covered surface. With increasing coverage, a conservation of the in-plane geometry of the conjugated π system was observed in the

  20. Use of reflectance near-infrared spectroscopy to investigate the effects of daily moisturizer application on skin optical response and barrier function.

    Science.gov (United States)

    Qassem, Meha; Kyriacou, Panayiotis

    2014-08-01

    A number of noninvasive techniques and instruments have emerged over the years allowing much progress toward clarifying the structure and function of human skin and studying the effects of various applied substances. All of this research has provided great insight into the interactions between skin and various products through quantitative and qualitative measurements. Such methods include near-infrared spectroscopy (NIRS), a technique which has gained popularity over the years and has often been employed to accurately determine the moisture levels and water content of skin based on its sensitivity to hydrogen bonding. NIRS has also been applied in many studies to report the efficacy of moisturizing products and assess their benefits to the skin. However, many of these studies have reported an increase in skin water content following moisturizer application while some have challenged the benefits of long-term moisturizer use, particularly on normal skin, and even suggested that it can increase the skin's susceptibility to irritants. This paper reports the results of a pilot in vivo study carried out on the skin of 20 healthy volunteers, categorized into groups depending on their skin type and frequency of moisturizer use, in order to investigate the optical response of human skin after direct short-term contact with water followed by application of a moisturizer. The measurements were obtained using a highly advanced spectrophotometer in the region of 900 to 2100 nm equipped with a customized reflectance fiber optic handheld probe. Scatter graphs of group results and second derivative spectra have shown an interesting pattern between frequent users of moisturizers and individuals who do not use moisturizers, suggesting that long-term daily moisturization may have an effect on skin barrier function. The results also raise some questions regarding the optical characteristics of different skin types, as well as the varying response between different water bands in the

  1. Submolecular Structure and Orientation of Oligonucleotide Duplexes Tethered to Gold Electrodes Probed by Infrared Reflection Absorption Spectroscopy: Effect of the Electrode Potentials.

    Science.gov (United States)

    Kékedy-Nagy, László; Ferapontova, Elena E; Brand, Izabella

    2017-02-23

    Unique electronic and ligand recognition properties of the DNA double helix provide basis for DNA applications in biomolecular electronic and biosensor devices. However, the relation between the structure of DNA at electrified interfaces and its electronic properties is still not well understood. Here, potential-driven changes in the submolecular structure of DNA double helices composed of either adenine-thymine (dAdT)25 or cytosine-guanine (dGdC)20 base pairs tethered to the gold electrodes are for the first time analyzed by in situ polarization modulation infrared reflection absorption spectroscopy (PM IRRAS) performed under the electrochemical control. It is shown that the conformation of the DNA duplexes tethered to gold electrodes via the C6 alkanethiol linker strongly depends on the nucleic acid sequence composition. The tilt of purine and pyrimidine rings of the complementary base pairs (dAdT and dGdC) depends on the potential applied to the electrode. By contrast, neither the conformation nor orientation of the ionic in character phosphate-sugar backbone is affected by the electrode potentials. At potentials more positive than the potential of zero charge (pzc), a gradual tilting of the double helix is observed. In this tilted orientation, the planes of the complementary purine and pyrimidine rings lie ideally parallel to each other. These potentials do not affect the integral stability of the DNA double helix at the charged interface. At potentials more negative than the pzc, DNA helices adopt a vertical to the gold surface orientation. Tilt of the purine and pyrimidine rings depends on the composition of the double helix. In monolayers composed of (dAdT)25 molecules the rings of the complementary base pairs lie parallel to each other. By contrast, the tilt of purine and pyrimidine rings in (dGdC)20 helices depends on the potential applied to the electrode. Such potential-induced mobility of the complementary base pairs can destabilize the helix structure

  2. Reflectance Spectroscopy Characteristics of Turquoise

    Directory of Open Access Journals (Sweden)

    Jun-Ting Qiu

    2016-12-01

    Full Text Available In this study, we determined the reflectance spectra of four types of turquoise with different hardness (porcelain, hard turquoise, soft turquoise, and loose turquoise using an ASDTM TerraSpec spectrometer (spectral range 350–2500 nm, Visible-Near Infrared, and Short-wave Infrared. Several absorption features, including six narrow absorption peaks at 425 nm, 1480 nm, 2160 nm, 2218 nm, 2253 nm, and 2347 nm, and three wide peaks between 625–756 nm, 756–915 nm, and 1885–2133 nm have been identified. The strength of the absorption of turquoise increased with decreasing hardness. The absorption peaks at 2160 nm, 2218 nm, 2253 nm, 2347 nm, and 1885–2133 nm on some turquoise spectra (porcelain spectra, for example were relatively weak, while those at 425 nm, 1480 nm, 625–756 nm, and 756–915 nm were always observed on all turquoise spectra, which could be the diagnostic absorption features for turquoise. Additionally, the hyper-spectral imaging (spectral range 1000–2500 nm, Short-wave Infrared of the four types of turquoise were obtained using a HySpexTM imager. The Spectral Angle Mapper (SAM method was successfully used to recognize turquoises, suggesting that hyper-spectral imaging may serve as a useful tool for fast turquoise identification and separation, especially for massive turquoise samples.

  3. Elucidation of intermediates and mechanisms in heterogeneous catalysis using infrared spectroscopy.

    Science.gov (United States)

    Savara, Aditya; Weitz, Eric

    2014-01-01

    Infrared spectroscopy has a long history as a tool for the identification of chemical compounds. More recently, various implementations of infrared spectroscopy have been successfully applied to studies of heterogeneous catalytic reactions with the objective of identifying intermediates and determining catalytic reaction mechanisms. We discuss selective applications of these techniques with a focus on several heterogeneous catalytic reactions, including hydrogenation, deNOx, water-gas shift, and reverse-water-gas shift. The utility of using isotopic substitutions and other techniques in tandem with infrared spectroscopy is discussed. We comment on the modes of implementation and the advantages and disadvantages of the various infrared techniques. We also note future trends and the role of computational calculations in such studies. The infrared techniques considered are transmission Fourier transform infrared spectroscopy, infrared reflection-absorption spectroscopy, polarization-modulation infrared reflection-absorption spectroscopy, sum-frequency generation, diffuse reflectance infrared Fourier transform spectroscopy, attenuated total reflectance, infrared emission spectroscopy, photoacoustic infrared spectroscopy, and surface-enhanced infrared absorption spectroscopy.

  4. Does the spectral format matter in diffuse reflection spectroscopy?

    Science.gov (United States)

    Reeves, James B

    2009-06-01

    Near-infrared, and more recently, mid-infrared diffuse reflection spectroscopy (more commonly and erroneously called reflectance spectroscopy) have come to be extensively used to determine the composition of products ranging from forages and drugs to soils. In these methods, spectra are generally collected as reflectance or R and transformed to log (1/reflectance). However, some near-infrared researchers do not transform the data, but use the data directly as reflectance. As it is generally held that procedures such as partial least squares regression do not work well with nonlinear data and the log (1/reflectance) transformation is held to be a best effort at linearization for near-infrared diffuse reflection spectral data, the question arises as to why then does not everyone transform the data? The objective of this work was to investigate this question using near-infrared and mid-infrared spectra in various formats. Calibrations were developed using spectral data from forages in several formats: reflectance, log (1/reflectance), non-background corrected single beam spectra, interferograms, and Kubelka-Munk transformed data. Calibrations were developed using both non-pretreated spectra and using data pretreatments such as derivatives. Results showed that calibrations using partial least squares regression did not require any specific data format. Accurate calibrations were developed for fiber, digestibility, and protein measures in forages using any of the aforementioned spectral formats including non-background-corrected single beam spectra and even interferograms. While calibrations could be developed using any of the formats, results indicated that those using Kubelka-Munk and especially interferograms did not perform as well as the others, although they were still quite good. In conclusion, results using forage spectra indicated that accurate and equivalent calibrations can be developed using diffuse reflectance data, with (reflectance) or without background

  5. Cropland Field Monitoring: MMV Page 1 Montana Cropland Enrolled Farm Fields Carbon Sequestration Field Sampling, Measurement, Monitoring, and Verification: Application of Visible-Near Infrared Diffuse Reflectance Spectroscopy (VNIR) and Laser-induced Breakdown Spectroscopy (LIBS)

    Energy Technology Data Exchange (ETDEWEB)

    Lee Spangler; Ross Bricklemyer; David Brown

    2012-03-15

    There is growing need for rapid, accurate, and inexpensive methods to measure, and verify soil organic carbon (SOC) change for national greenhouse gas accounting and the development of a soil carbon trading market. Laboratory based soil characterization typically requires significant soil processing, which is time and resource intensive. This severely limits application for large-region soil characterization. Thus, development of rapid and accurate methods for characterizing soils are needed to map soil properties for precision agriculture applications, improve regional and global soil carbon (C) stock and flux estimates and efficiently map sub-surface metal contamination, among others. The greatest gains for efficient soil characterization will come from collecting soil data in situ, thus minimizing soil sample transportation, processing, and lab-based measurement costs. Visible and near-infrared diffuse reflectance spectroscopy (VisNIR) and laser-induced breakdown spectroscopy (LIBS) are two complementary, yet fundamentally different spectroscopic techniques that have the potential to meet this need. These sensors have the potential to be mounted on a soil penetrometer and deployed for rapid soil profile characterization at field and landscape scales. Details of sensor interaction, efficient data management, and appropriate statistical analysis techniques for model calibrations are first needed. In situ or on-the-go VisNIR spectroscopy has been proposed as a rapid and inexpensive tool for intensively mapping soil texture and organic carbon (SOC). While lab-based VisNIR has been established as a viable technique for estimating various soil properties, few experiments have compared the predictive accuracy of on-the-go and lab-based VisNIR. Eight north central Montana wheat fields were intensively interrogated using on-the-go and lab-based VisNIR. Lab-based spectral data consistently provided more accurate predictions than on-the-go data. However, neither in situ

  6. Real-time feedback control using online attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy for continuous flow optimization and process knowledge.

    Science.gov (United States)

    Skilton, Ryan A; Parrott, Andrew J; George, Michael W; Poliakoff, Martyn; Bourne, Richard A

    2013-10-01

    The use of automated continuous flow reactors is described, with real-time online Fourier transform infrared spectroscopy (FT-IR) analysis to enable rapid optimization of reaction yield using a self-optimizing feedback algorithm. This technique has been applied to the solvent-free methylation of 1-pentanol with dimethyl carbonate using a γ-alumina catalyst. Calibration of the FT-IR signal was performed using gas chromatography to enable quantification of yield over a wide variety of flow rates and temperatures. The use of FT-IR as a real-time analytical technique resulted in an order of magnitude reduction in the time and materials required compared to previous studies. This permitted a wide exploration of the parameter space to provide process understanding and validation of the optimization algorithms.

  7. Attenuated total reflectance-Fourier transform infrared spectroscopy coupled with multivariate analysis for measurement of acesulfame-K in diet foods.

    Science.gov (United States)

    Shim, J Y; Cho, I K; Khurana, H K; Li, Q X; Jun, S

    2008-06-01

    Fourier transform infrared (FTIR) spectroscopy was investigated as a method for analysis of acesulfame-K content after a simple extraction procedure for certain commercial diet food samples. Partial least squares (PLS) models were developed for prediction of acesulfame-K using select spectral ranges on the basis of relevant IR absorption bands associated with acesulfame-K. The acesulfame-K content of test food samples was predicted accurately in the fingerprint region between 1100 and 1300 cm(-1) with a maximum prediction error of 9.82% when compared with conventional HPLC method. The PLS was found to be a consistently better predictor when both PLS and principal component regression (PCR) analyses were used for quantification of acesulfame-K. The developed procedure was further validated by comparing with HPLC results as well as recovery studies. As a quick tool, the method developed is expected to be used for routine estimation of acesulfame-K in commercial products.

  8. Infrared Spectroscopy of Explosives Residues: Measurement Techniques and Spectral Analysis

    Energy Technology Data Exchange (ETDEWEB)

    Phillips, Mark C.; Bernacki, Bruce E.

    2015-03-11

    Infrared laser spectroscopy of explosives is a promising technique for standoff and non-contact detection applications. However, the interpretation of spectra obtained in typical standoff measurement configurations presents numerous challenges. Understanding the variability in observed spectra from explosives residues and particles is crucial for design and implementation of detection algorithms with high detection confidence and low false alarm probability. We discuss a series of infrared spectroscopic techniques applied toward measuring and interpreting the reflectance spectra obtained from explosives particles and residues. These techniques utilize the high spectral radiance, broad tuning range, rapid wavelength tuning, high scan reproducibility, and low noise of an external cavity quantum cascade laser (ECQCL) system developed at Pacific Northwest National Laboratory. The ECQCL source permits measurements in configurations which would be either impractical or overly time-consuming with broadband, incoherent infrared sources, and enables a combination of rapid measurement speed and high detection sensitivity. The spectroscopic methods employed include standoff hyperspectral reflectance imaging, quantitative measurements of diffuse reflectance spectra, reflection-absorption infrared spectroscopy, microscopic imaging and spectroscopy, and nano-scale imaging and spectroscopy. Measurements of explosives particles and residues reveal important factors affecting observed reflectance spectra, including measurement geometry, substrate on which the explosives are deposited, and morphological effects such as particle shape, size, orientation, and crystal structure.

  9. Assessing the effect of salinity on the oil quality parameters of Indian mustard (Brassica juncea L. Czern & Coss) using Fourier Transform Near-Infrared Reflectance (FT-NIR) spectroscopy

    OpenAIRE

    Singh, J; Sharma, P. C.; SHARMA, S.K.; Rai, M

    2014-01-01

    Calibration models were developed for Fourier Transform Near Infrared Reflectance spectroscopy using PLS method and coefficients of determination (r2) for oil, protein, erucic acid and crude fiber contents were estimated 0.907, 0.922, 0.902, 0.903, respectively. Effects of the salinity on these traits were studied under normal and saline environments in the field (ECe 10.7dS·m-1) and nethouse using saline irrigation levels (ECiw 0, 9, 12, 15, 18 dS/m) during 2011–12 and 2012–13. At higher sal...

  10. Infrared and Raman spectroscopy: principles and spectral interpretation

    National Research Council Canada - National Science Library

    Larkin, Peter

    2011-01-01

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

  11. Total internal reflection spectroscopy for studying soft matter.

    Science.gov (United States)

    Woods, David A; Bain, Colin D

    2014-02-28

    Total internal reflection (TIR) spectroscopy is a widely used technique to study soft matter at interfaces. This tutorial review aims to provide researchers with an overview of the principles, experimental design and applications of TIR spectroscopy to enable them to understand how this class of techniques might be used in their research. It also highlights limitations and pitfalls of TIR techniques, which will assist readers in critically analysing the literature. Techniques covered include attenuated total reflection infrared spectroscopy (ATR-IR), TIR fluorescence, TIR Raman scattering and cavity-enhanced techniques. Other related techniques are briefly described.

  12. Determination of trans Fat in Selected Fast Food Products and Hydrogenated Fats of India Using Attenuated Total Reflection Fourier Transform Infrared (ATR-FTIR) Spectroscopy.

    Science.gov (United States)

    Khan, Mohd Umar; Hassan, Mohammad Fahimul; Rauf, Abdul

    2017-01-01

    This paper reports the application of a simple and rapid method for the determination of trans fatty acid (TFA) content in some of the selected Indian fast food products and hydrogenated fats using Fourier transform infrared (FTIR) spectroscopy in conjunction with second derivative procedure. FTIR spectroscopy has been successfully applied to trans measurement using the absorbance bands at or near 966 cm(-1) in the FTIR spectra. It was found from the analysis that TFA content of fast food product was ranging from 1.57% to 3.83% of the total fat while for hydrogenated fats, comparatively large quantity of TFA was detected in the range of 3.31% to 4.73%. Since GC-FID is most widely used method for the determination of fatty acid (FA) composition, this method was used for the sake of comparison. Value of regression coefficient was found very close to one (0.99503) with standard deviation of 0.10247 showing a good agreement between GC-FID and proposed ATR-FTIR method.

  13. Complex Refractive Index Measurements for BaF2 and CaF2 via Single-Angle Infrared Reflectance Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Kelly-Gorham, Molly Rose K.; De Vetter, Brent M.; Brauer, Carolyn S.; Cannon, Bret D.; Burton, Sarah D.; Bliss, Mary; Johnson, Timothy J.; Myers, Tanya L.

    2017-10-01

    We have re-investigated the optical constants n and k for the homologous series of inorganic salts barium fluoride (BaF2) and calcium fluoride (CaF2) using a single-angle near-normal incidence reflectance device in combination with a calibrated Fourier transform infrared (FTIR) spectrometer. Our results are in good qualitative agreement with most previous works. However, certain features of the previously published data near the reststrahlen band exhibit distinct differences in spectral characteristics. Notably, our measurements of BaF2 do not include a spectral feature in the ~250 cm-1 reststrahlen band that was previously published. Additionally, CaF2 exhibits a distinct wavelength shift relative to the model derived from previously published data. We confirmed our results with recently published works that use significantly more modern instrumentation and data reduction techniques

  14. Stand-off detection of solid targets with diffuse reflection spectroscopy using a high-power mid-infrared supercontinuum source.

    Science.gov (United States)

    Kumar, Malay; Islam, Mohammed N; Terry, Fred L; Freeman, Michael J; Chan, Allan; Neelakandan, Manickam; Manzur, Tariq

    2012-05-20

    We measure the diffuse reflection spectrum of solid samples such as explosives (TNT, RDX, PETN), fertilizers (ammonium nitrate, urea), and paints (automotive and military grade) at a stand-off distance of 5 m using a mid-infrared supercontinuum light source with 3.9 W average output power. The output spectrum extends from 750-4300 nm, and it is generated by nonlinear spectral broadening in a 9 m long fluoride fiber pumped by high peak power pulses from a dual-stage erbium-ytterbium fiber amplifier operating at 1543 nm. The samples are distinguished using unique spectral signatures that are attributed to the molecular vibrations of the constituents. Signal-to-noise ratio (SNR) calculations demonstrate the feasibility of increasing the stand-off distance from 5 to ~150 m, with a corresponding drop in SNR from 28 to 10 dB.

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

    Science.gov (United States)

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

    2012-11-01

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

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

    Science.gov (United States)

    Damin, Craig A; Sommer, André J

    2013-11-01

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

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

    Science.gov (United States)

    Brittain, Harry G

    2016-01-01

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

  18. Far-infrared spectroscopy of interstellar dust

    NARCIS (Netherlands)

    Tielens, AGGM; Wilson, A

    2005-01-01

    The composition of interstellar dust is best studied using mid-infrared spectroscopy. Nevertheless, the far-infrared can make some unique contributions to this field. This includes studies on the Mg/Fe ratio and the temperature of crystalline silicates, the presence of carbonates, and the precense o

  19. Estimating soil zinc concentrations using reflectance spectroscopy

    Science.gov (United States)

    Sun, Weichao; Zhang, Xia

    2017-06-01

    Soil contamination by heavy metals has been an increasingly severe threat to nature environment and human health. Efficiently investigation of contamination status is essential to soil protection and remediation. Visible and near-infrared reflectance spectroscopy (VNIRS) has been regarded as an alternative for monitoring soil contamination by heavy metals. Generally, the entire VNIR spectral bands are employed to estimate heavy metal concentration, which lacks interpretability and requires much calculation. In this study, 74 soil samples were collected from Hunan Province, China and their reflectance spectra were used to estimate zinc (Zn) concentration in soil. Organic matter and clay minerals have strong adsorption for Zn in soil. Spectral bands associated with organic matter and clay minerals were used for estimation with genetic algorithm based partial least square regression (GA-PLSR). The entire VNIR spectral bands, the bands associated with organic matter and the bands associated with clay minerals were incorporated as comparisons. Root mean square error of prediction, residual prediction deviation, and coefficient of determination (R2) for the model developed using combined bands of organic matter and clay minerals were 329.65 mg kg-1, 1.96 and 0.73, which is better than 341.88 mg kg-1, 1.89 and 0.71 for the entire VNIR spectral bands, 492.65 mg kg-1, 1.31 and 0.40 for the organic matter, and 430.26 mg kg-1, 1.50 and 0.54 for the clay minerals. Additionally, in consideration of atmospheric water vapor absorption in field spectra measurement, combined bands of organic matter and absorption around 2200 nm were used for estimation and achieved high prediction accuracy with R2 reached 0.640. The results indicate huge potential of soil reflectance spectroscopy in estimating Zn concentrations in soil.

  20. Application of Near Infrared Reflectance Spectroscopy to Predict Meat Chemical Compositions:A Review%畜禽肉化学成分近红外光谱检测技术研究进展

    Institute of Scientific and Technical Information of China (English)

    陶琳丽; 杨秀娟; 邓君明; 张曦

    2013-01-01

    In contrast to conventional methods for the determination of meat chemical composition ,near infrared reflectance spec-troscopy enables rapid ,simple ,secure and simultaneous assessment of numerous meat properties .The present review focuses on the use of near infrared reflectance spectroscopy to predict meat chemical compositions .The potential of near infrared reflectance spectroscopy to predict crude protein ,intramuscular fat ,fatty acid ,moisture ,ash ,myoglobin and collagen of beef ,pork ,chick-en and lamb is reviewed .This paper discusses existing questions and reasons in the current research .According to the published results ,although published results vary considerably ,they suggest that near-infrared reflectance spectroscopy shows a great po-tential to replace the expensive and time-consuming chemical analysis of meat composition .In particular ,under commercial con-ditions where simultaneous measurements of different chemical components are required ,near infrared reflectance spectroscopy is expected to be the method of choice .The majority of studies selected feature-related wavelengths using principal components re-gression ,developed the calibration model using partial least squares and modified partial least squares ,and estimated the predic-tion accuracy by means of cross-validation using the same sample set previously used for the calibration .Meat fatty acid composi-tion predicted by near-infrared spectroscopy and non-destructive prediction and visualization of chemical composition in meat u-sing near-infrared hyperspectral imaging and multivariate regression are the hot studying field now .On the other hand ,near in-frared reflectance spectroscopy shows great difference for predicting different attributes of meat quality which are closely related to the selection of calibration sample set ,preprocessing of near-infrared spectroscopy and modeling approach .Sample preparation also has an important effect on the reliability of NIR prediction ;in

  1. Infrared Reflective Filter and Its Applications

    Science.gov (United States)

    Honda, Kiyokazu; Ishizaki, Ariyoshi; Yuge, Youji; Saitoh, Tokuyoshi

    1983-12-01

    A thin film, which reflects infra-red ray while transmits visible light, is discussed in a background of energy saving incandescent lamps. The film which consists of multi-layer Ti02-Si02 film reflects infra-red ray effectively and has a high heat resistance. This film is formed from organometallic solutions by dipping method. In order to carry out multi-layer coatings, the organometallic solutions are improved. A film on a substrate turns into a metalic oxide film having desired optical thickness and refractive index. The optical properties of this film and its application to tubular tungsten halogen lamps are discussed in this paper.

  2. A multivariate approach using attenuated total reflectance mid-infrared spectroscopy to measure the surface mannoproteins and β-glucans of yeast cell walls during wine fermentations.

    Science.gov (United States)

    Moore, John P; Zhang, Song-Lei; Nieuwoudt, Hélène; Divol, Benoit; Trygg, Johan; Bauer, Florian F

    2015-11-18

    Yeast cells possess a cell wall comprising primarily glycoproteins, mannans, and glucan polymers. Several yeast phenotypes relevant for fermentation, wine processing, and wine quality are correlated with cell wall properties. To investigate the effect of wine fermentation on cell wall composition, a study was performed using mid-infrared (MIR) spectroscopy coupled with multivariate methods (i.e., PCA and OPLS-DA). A total of 40 yeast strains were evaluated, including Saccharomyces strains (laboratory and industrial) and non-Saccharomyces species. Cells were fermented in both synthetic MS300 and Chardonnay grape must to stationery phase, processed, and scanned in the MIR spectrum. PCA of the fingerprint spectral region showed distinct separation of Saccharomyces strains from non-Saccharomyces species; furthermore, industrial wine yeast strains separated from laboratory strains. PCA loading plots and the use of OPLS-DA to the data sets suggested that industrial strains were enriched with cell wall proteins (e.g., mannoproteins), whereas laboratory strains were composed mainly of mannan and glucan polymers.

  3. Determination of total phenolic content and antioxidant activity of garlic (Allium sativum) and elephant garlic (Allium ampeloprasum) by attenuated total reflectance-Fourier transformed infrared spectroscopy.

    Science.gov (United States)

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

    2011-05-25

    The total phenolic contents and antioxidant activities of garlics from California, Oregon, Washington, and New York were determined by Fourier transform infrared (FT-IR) spectroscopy (400-4000 cm(-1)). The total phenolic content was quantified [Folin-Ciocalteu assay (FC)] and three antioxidant activity assays, 2,2-diphenyl-picrylhydrazyl (DPPH) assay, Trolox equivalent antioxidant capacity (TEAC) assay, and ferric reducing antioxidant power (FRAP), were employed for reference measurements. Four independent partial least-squares regression (PLSR) models were constructed with spectra from 25 extracts and their corresponding FC, DPPH, TEAC, and FRAP with values for 20 additional extracts predicted (R > 0.95). The standard errors of calibration and standard error of cross-validation were <1.45 (TEAC), 0.36 (FRAP), and 0.33 μmol Trolox/g FW (DPPH) and 0.55 mg gallic acid/g FW (FC). Cluster and dendrogram analyses could segregate garlic grown at different locations. Hydroxyl and phenolic functional groups most closely correlated with garlic antioxidant activity.

  4. Application of Near Infrared Diffuse Reflectance Spectroscopy with Radial Basis Function Neural Network to Determination of Rifampincin Isoniazid and Pyrazinamide Tablets

    Institute of Scientific and Technical Information of China (English)

    DU Lin-na; WU Li-hang; LU Jia-hui; GUO Wei-liang; MENG Qing-fan; JIANG Chao-jun; SHEN Si-le; TENG Li-rong

    2007-01-01

    Partial least squares(PLS), back-propagation neural network (BPNN) and radial basis function neural network(RBFNN) were respectively used for estalishing quantative analysis models with near infrared(NIR) diffuse reflectance spectra for determining the contents of rifampincin(RMP), isoniazid(INH) and pyrazinamide(PZA) in rifampicin isoniazid and pyrazinamide tablets. Savitzky-Golay smoothing, first derivative, second derivative, fast Fourier transform(FFT) and standard normal variate(SNV) transformation methods were applied to pretreating raw NIR diffuse reflectance spectra. The raw and pretreated spectra were divided into several regions, depending on the average spectrum and RSD spectrum. Principal component analysis(PCA) method was used for analyzing the raw and pretreated spectra in different regions in order to reduce the dimensions of input data. The optimum spectral regions and the models' parameters were chosen by comparing the root mean square error of cross-validation(RMSECV) values which were obtained by leave-one-out cross-validation method. The RMSECV values of the RBFNN models for determining the contents of RMP, INH and PZA were 0.00288, 0.00226 and 0.00341, respectively. Using these models for predicting the contents of INH, RMP and PZA in prediction set, the RMSEP values were 0.00266, 0.00227 and 0.00411, respectively. These results are better than those obtained from PLS models and BPNN models. With additional advantages of fast calculation speed and less dependence on the initial conditions, RBFNN is a suitable tool to model complex systems.

  5. Micro- and macro-attenuated total reflection Fourier transform infrared spectroscopic imaging. Plenary Lecture at the 5th International Conference on Advanced Vibrational Spectroscopy, 2009, Melbourne, Australia.

    Science.gov (United States)

    Kazarian, Sergei G; Chan, K L Andrew

    2010-05-01

    Fourier transform infrared (FT-IR) spectroscopic imaging has become a very powerful method in chemical analysis. In this review paper we describe a variety of opportunities for obtaining FT-IR images using the attenuated total reflection (ATR) approach and provide an overview of fundamental aspects, accessories, and applications in both micro- and macro-ATR imaging modes. The advantages and versatility of both ATR imaging modes are discussed and the spatial resolution of micro-ATR imaging is demonstrated. Micro-ATR imaging has opened up many new areas of study that were previously precluded by inadequate spatial resolution (polymer blends, pharmaceutical tablets, cross-sections of blood vessels or hair, surface of skin, single live cells, cancerous tissues). Recent applications of ATR imaging in polymer research, biomedical and forensic sciences, objects of cultural heritage, and other complex materials are outlined. The latest advances include obtaining spatially resolved chemical images from different depths within a sample, and surface-enhanced images for macro-ATR imaging have also been presented. Macro-ATR imaging is a valuable approach for high-throughput analysis of materials under controlled environments. Opportunities exist for chemical imaging of dynamic aqueous systems, such as dissolution, diffusion, microfluidics, or imaging of dynamic processes in live cells.

  6. Attenuated total reflectance-mid infrared spectroscopy (ATR-MIR) coupled with independent components analysis (ICA): A fast method to determine plasticizers in polylactide (PLA).

    Science.gov (United States)

    Kassouf, Amine; Ruellan, Alexandre; Jouan-Rimbaud Bouveresse, Delphine; Rutledge, Douglas N; Domenek, Sandra; Maalouly, Jacqueline; Chebib, Hanna; Ducruet, Violette

    2016-01-15

    Compliance of plastic food contact materials (FCMs) with regulatory specifications in force, requires a better knowledge of their interaction phenomena with food or food simulants in contact. However these migration tests could be very complex, expensive and time-consuming. Therefore, alternative procedures were introduced based on the determination of potential migrants in the initial material, allowing the use of mathematical modeling, worst case scenarios and other alternative approaches, for simple and fast compliance testing. In this work, polylactide (PLA), plasticized with four different plasticizers, was considered as a model plastic formulation. An innovative analytical approach was developed, based on the extraction of qualitative and quantitative information from attenuated total reflectance (ATR) mid-infrared (MIR) spectral fingerprints, using independent components analysis (ICA). Two novel chemometric methods, Random_ICA and ICA_corr_y, were used to determine the optimal number of independent components (ICs). Both qualitative and quantitative information, related to the identity and the quantity of plasticizers in PLA, were retrieved through a direct and fast analytical method, without any prior sample preparations. Through a single qualitative model with 11 ICs, a clear and clean classification of PLA samples was obtained, according to the identity of plasticizers incorporated in their formulations. Moreover, a quantitative model was established for each formulation, correlating proportions estimated by ICA and known concentrations of plasticizers in PLA. High coefficients of determination (higher than 0.96) and recoveries (higher than 95%) proved the good predictability of the proposed models.

  7. GEMAS: prediction of solid-solution partitioning coefficients (Kd) for cationic metals in soils using mid-infrared diffuse reflectance spectroscopy.

    Science.gov (United States)

    Janik, Leslie J; Forrester, Sean T; Soriano-Disla, José M; Kirby, Jason K; McLaughlin, Michael J; Reimann, Clemens

    2015-02-01

    Partial least squares regression (PLSR) models, using mid-infrared (MIR) diffuse reflectance Fourier-transformed (DRIFT) spectra, were used to predict distribution coefficient (Kd) values for selected added soluble metal cations (Ag(+), Co(2+), Cu(2+), Mn(2+), Ni(2+), Pb(2+), Sn(4+), and Zn(2+)) in 4813 soils of the Geochemical Mapping of Agricultural Soils (GEMAS) program. For the development of the PLSR models, approximately 500 representative soils were selected based on the spectra, and Kd values were determined using a single-point soluble metal or radioactive isotope spike. The optimum models, using a combination of MIR-DRIFT spectra and soil pH, resulted in good predictions for log Kd+1 for Co, Mn, Ni, Pb, and Zn (R(2) ≥ 0.83) but poor predictions for Ag, Cu, and Sn (R(2)  Kd+1 values in the remaining 4313 unknown soils. The PLSR models provide a rapid and inexpensive tool to assess the mobility and potential availability of selected metallic cations in European soils. Further model development and validation will be needed to enable the prediction of log K(d+1) values in soils worldwide with different soil types and properties not covered in the existing model.

  8. Terahertz and mid-infrared reflectance of epitaxial graphene

    Science.gov (United States)

    Santos, Cristiane N.; Joucken, Frédéric; De Sousa Meneses, Domingos; Echegut, Patrick; Campos-Delgado, Jessica; Louette, Pierre; Raskin, Jean-Pierre; Hackens, Benoit

    2016-01-01

    Graphene has emerged as a promising material for infrared (IR) photodetectors and plasmonics. In this context, wafer scale epitaxial graphene on SiC is of great interest in a variety of applications in optics and nanoelectronics. Here we present IR reflectance spectroscopy of graphene grown epitaxially on the C-face of 6H-SiC over a broad optical range, from terahertz (THz) to mid-infrared (MIR). Contrary to the transmittance, reflectance measurements are not hampered by the transmission window of the substrate, and in particular by the SiC Reststrahlen band in the MIR. This allows us to present IR reflectance data exhibiting a continuous evolution from the regime of intraband to interband charge carrier transitions. A consistent and simultaneous analysis of the contributions from both transitions to the optical response yields precise information on the carrier dynamics and the number of layers. The properties of the graphene layers derived from IR reflection spectroscopy are corroborated by other techniques (micro-Raman and X-ray photoelectron spectroscopies, transport measurements). Moreover, we also present MIR microscopy mapping, showing that spatially-resolved information can be gathered, giving indications on the sample homogeneity. Our work paves the way for a still scarcely explored field of epitaxial graphene-based THz and MIR optical devices. PMID:27102827

  9. Fourier transform infra-red spectroscopy using an attenuated total reflection probe to distinguish between Japanese larch, pine and citrus plants in healthy and diseased states

    Science.gov (United States)

    Gandolfo, D. S.; Mortimer, H.; Woodhall, J. W.; Boonham, N.

    2016-06-01

    FTIR spectroscopy coupled with an Attenuated Total Reflection (ATR) sampling probe has been demonstrated as a technique for detecting disease in plants. Spectral differences were detected in Japanese Larch (Larix kaempferi) infected with Phytophthora ramorum at 3403 cm-1 and 1730 cm-1, from pine (Pinus spp.) infected with Bursaphelenchus xylophilus at 1070 cm-1, 1425 cm-1, 1621 cm-1 and 3403 cm-1 and from citrus (Citrus spp.) infected with 'Candidatus liberibacter' at 960 cm-1, 1087 cm-1, 1109 cm-1, 1154 cm-1, 1225 cm-1, 1385 cm-1, 1462 cm-1, 1707 cm-1, 2882 cm-1, 2982 cm-1 and 3650 cm-1. A spectral marker in healthy citrus has been identified as Pentanone but is absent from the diseased sample spectra. This agrees with recent work by Aksenov, 2014. Additionally, the spectral signature of Cutin was identified in the spectra of Pinus spp. and Citrus spp. and is consistent with work by Dubis, 1999 and Heredia-Guerrero, 2014.

  10. Infrared Spectroscopy of New Molecules and Clusters

    Science.gov (United States)

    Zhou, Mingfei

    2017-06-01

    Gas phase infrared photodissociation spectroscopy and matrix isolation infrared absorption spectroscopy have proven to be effective spectroscopic methods to investigate novel molecular and cluster species. Vibrational spectroscopy combined with state-of-the-art quantum chemical calculations provides detailed information on geometric and electronic structures as well as chemical bonding of the observed species. In this presentation, I will highlight our recent studies on the formation and infrared spectroscopic characterization of a number of neutral and charged metal-containing compounds including high oxidation state transition metal and lanthanide oxide species and metal carbonyl clusters featuring unprecedented metal-metal multiple bonds. These findings help to expand chemical understanding of the behavior of elements and their compounds.

  11. Detecting and Segregating Black Tip-Damaged Wheat Kernels Using Visible and Near Infrared Spectroscopy

    Science.gov (United States)

    Detection of individual wheat kernels with black tip symptom (BTS) and black tip damage (BTD) was demonstrated using near infrared reflectance spectroscopy (NIRS) and silicon light-emitting-diode (LED) based instruments. The two instruments tested, a single kernel near-infrared spectroscopy instrume...

  12. Near-infrared hyperspectral reflective confocal microscopy

    Science.gov (United States)

    Huang, Wei; Zhang, Yunhai; Miao, Xin; Xue, Xiaojun; Xiao, Yun

    2016-10-01

    A Near-Infrared HyperSpectral Reflective Confocal Microscopy (NIHS-RCM) is proposed in order to get high resolution images of deep biological tissues such as skin. The microscopy system uses a super-continuum laser for illumination, an acousto-optic tunable filter (AOTF) for rapid selection of near-infrared spectrum, a resonant galvanometer scanner for high speed imaging (15f/s) and near-infrared avalanche diode as detector. Porcine skin and other experiments show that the microscopy system could get deep tissue images (180 μm), and show the different ingredients of tissue with different wavelength of illumination. The system has the ability of selectively imaging of multiple ingredients at deep tissue which can be used in skin diseases diagnosis and other fields.

  13. Determination Active Ingredients of Fudosteine Using Near Infrared Diffuse Reflectance Spectroscopy Combined with Partial Least Squares%近红外光谱结合偏最小二乘法测定福多斯坦成分含量

    Institute of Scientific and Technical Information of China (English)

    张卫民; 何文; 吴拥军

    2012-01-01

    采用近红外漫反射光谱分析技术和偏最小二乘法对福多斯坦药物的有效成分进行定量分析测定,采集48个不同比例的福多斯坦样品近红外漫反射光谱,用一阶导数的光谱预处理方法,结合偏最小二乘法建立福多斯坦的定量分析模型.结果显示:交互验证均方根误差为0.003 57,相关系数R为0.994 77,预测均方根误差为0.003 89,平均回收率为99.63% (n=8),结果表明,用近红外光谱分析技术联合偏最小二乘法对福多斯坦进行定量分析结果准确可靠,方法简便快速.%Near infrared reflectance spectroscopy (NIRS) and partial least squares (PLS) method were applied for the fast, non-destructive, quantitative analysis of fudosteine. The fudosteine quantitative analysis model was established by 48 different series near-infrared reflectance spectroscopy of fudosteine samples, combined with a derivative of the spectral pretreatment method and partial least squares. The cross-validation root mean square error was 0.003 57 and correlation coefficient R was 0.994 77; root mean square error of prediction was 0.003 89. The average recovery was 99.63% (n=8). It is shown that near-infrared spectroscopy technology for fudosteine quantitative analysis is accurate and reliable. The method is simple and rapid,and it may be extended to industrial on-line analysis of such samples.

  14. Following Enzyme Activity with Infrared Spectroscopy

    Directory of Open Access Journals (Sweden)

    Saroj Kumar

    2010-03-01

    Full Text Available Fourier transform infrared (FTIR spectroscopy provides a direct, "on-line" monitor of enzymatic reactions. Measurement of enzymatic activity is based on the fact that the infrared spectra of reactants and products of an enzymatic reaction are usually different. Several examples are given using the enzymes pyruvate kinase, fumarase and alcohol dehydrogenase. The main advantage of the infrared method is that it observes the reaction of interest directly, i.e.,no activity assay is required to convert the progress of the reaction into an observable quantity.

  15. GEMAS: prediction of solid-solution phase partitioning coefficients (Kd) for oxoanions and boric acid in soils using mid-infrared diffuse reflectance spectroscopy.

    Science.gov (United States)

    Janik, Leslie J; Forrester, Sean T; Soriano-Disla, José M; Kirby, Jason K; McLaughlin, Michael J; Reimann, Clemens

    2015-02-01

    The authors' aim was to develop rapid and inexpensive regression models for the prediction of partitioning coefficients (Kd), defined as the ratio of the total or surface-bound metal/metalloid concentration of the solid phase to the total concentration in the solution phase. Values of Kd were measured for boric acid (B[OH]3(0)) and selected added soluble oxoanions: molybdate (MoO4(2-)), antimonate (Sb[OH](6-)), selenate (SeO4(2-)), tellurate (TeO4(2-)) and vanadate (VO4(3-)). Models were developed using approximately 500 spectrally representative soils of the Geochemical Mapping of Agricultural Soils of Europe (GEMAS) program. These calibration soils represented the major properties of the entire 4813 soils of the GEMAS project. Multiple linear regression (MLR) from soil properties, partial least-squares regression (PLSR) using mid-infrared diffuse reflectance Fourier-transformed (DRIFT) spectra, and models using DRIFT spectra plus analytical pH values (DRIFT + pH), were compared with predicted log K(d + 1) values. Apart from selenate (R(2)  = 0.43), the DRIFT + pH calibrations resulted in marginally better models to predict log K(d + 1) values (R(2)  = 0.62-0.79), compared with those from PSLR-DRIFT (R(2)  = 0.61-0.72) and MLR (R(2)  = 0.54-0.79). The DRIFT + pH calibrations were applied to the prediction of log K(d + 1) values in the remaining 4313 soils. An example map of predicted log K(d + 1) values for added soluble MoO4(2-) in soils across Europe is presented. The DRIFT + pH PLSR models provided a rapid and inexpensive tool to assess the risk of mobility and potential availability of boric acid and selected oxoanions in European soils. For these models to be used in the prediction of log K(d + 1) values in soils globally, additional research will be needed to determine if soil variability is accounted on the calibration.

  16. Near Infrared Spectroscopy Systems for Tissue Oximetry

    DEFF Research Database (Denmark)

    Petersen, Søren Dahl

    We present exible silicon device platforms, which combine polyimide with polydimethylsiloxane in order to add flexibility and biocompatibility to the silicon devices. The device platforms are intended as tissue oximeters, using near infrared spectroscopy, but could potentially also be used...... for other medical applications. The tissue oximeters are realised by incorporation of pn-diodes into the silicon in order to form arrays of infrared detectors. These arrays can then be used for spatially resolved spectroscopy measurements, with the targeted end user being prematurely born infant children...... of incidence. Thus, also minimising the drop in quantum efficiency for light incident at 38 from normal to only 5.2 % compared to a drop of 9.1 % for devices without the black silicon nanostructures. In conclusion both the flexible device platforms and infrared detectors were found to work....

  17. Discrimination of native wood charcoal by infrared spectroscopy

    Directory of Open Access Journals (Sweden)

    Fabrice Davrieux

    2010-01-01

    Full Text Available Brazil is one of the largest producers and consumers of charcoal in the world. About 50% of its charcoal comes from native forests, with a large part coming from unsustainable operations. The anatomic identification of charcoal is subjective; an instrumental technique would facilitate the monitoring of forests. This study aimed to verify the feasibility of using medium and near infrared reflectance spectroscopy to discriminate native (ipê from plantation charcoals (eucalyptus. Principal Components Analysis, followed by Discriminant Factorial Analysis formed two different groups indicated by Mahalanobis distances of 40.6 and 80.3 for near and mid infrared, respectively. Validation of the model showed 100% efficacy.

  18. Infrared spectroscopy of ionic clusters

    Energy Technology Data Exchange (ETDEWEB)

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

    1990-11-01

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

  19. Analysis of various quality attributes of sunflower and soybean plants by near infra-red reflectance spectroscopy: Development and validation calibration models

    Science.gov (United States)

    Sunflower and soybean are summer annuals that can be grown as an alternative to corn and may be particularly useful in organic production systems. Rapid and low cost methods of analyzing plant quality would be helpful for crop management. We developed and validated calibration models for Near-infrar...

  20. Chemometrical Contributions Extending the Application of Near-Infrared and Raman Spectroscopy

    NARCIS (Netherlands)

    Groot, P.J. de

    2004-01-01

    Raman and near-infrared (NIR) reflectance spectroscopy are increasingly being applied in industry and laboratories. Examples are: investigation of interactions between DNA molecules, characterizing polymer properties, and separating demolition waste. These applications demand robust systems and requ

  1. Adding diffuse reflectance infrared Fourier transform spectroscopy capability to extended x-ray-absorption fine structure in a new cell to study solid catalysts in combination with a modulation approach

    Science.gov (United States)

    Chiarello, Gian Luca; Nachtegaal, Maarten; Marchionni, Valentina; Quaroni, Luca; Ferri, Davide

    2014-07-01

    We describe a novel cell used to combine in situ transmission X-ray absorption spectroscopy (XAS) with diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) in a single experiment. The novelty of the cell design compared to current examples is that both radiations are passed through an X-ray and IR transparent window in direct contact with the sample. This innovative geometry also offers a wide surface for IR collection. In order to avoid interference from the crystalline IR transparent materials (e.g., CaF2, MgF2, diamond) a 500 μm carbon filled hole is laser drilled in the center of a CaF2 window. The cell is designed to represent a plug flow reactor, has reduced dead volume in order to allow for fast exchange of gases and is therefore suitable for experiments under fast transients, e.g., according to the concentration modulation approach. High quality time-resolved XAS and DRIFTS data of a 2 wt.% Pt/Al2O3 catalyst are obtained in concentration modulation experiments where CO (or H2) pulses are alternated to O2 pulses at 150 °C. We show that additional information can be obtained on the Pt redox dynamic under working conditions thanks to the improved sensitivity given by the modulation approach followed by Phase Sensitive Detection (PSD) analysis. It is anticipated that the design of the novel cell is likely suitable for a number of other in situ spectroscopic and diffraction methods.

  2. Noninvasive determination of absorption and reduced scattering coefficients of adult heads by time-resolved reflectance measurements for functional near infra-red spectroscopy.

    Science.gov (United States)

    Tanifuji, T; Wang, L

    2014-01-01

    Absorption and reduced scattering coefficients (μ(a) and μ'(s)) of adult heads have been noninvasively determined by time-resolved reflectance measurements. The finite difference time domain (FDTD) analysis was used to calculate time-resolved reflectance from realistic adult head models with brain grooves containing a non-scattering layer. In vivo time-resolved reflectances of human heads were measured by a system composed of a time-correlated single photon counter and a diode laser. By minimizing the objective functions that compare theoretical and experimental time resolved reflectances, μ(a) and μ'(s) of brain were determined. It became clear that time-resolved measurements have enough sensitivity to determine both μ(a) and μ'(s) for superficial tissues, gray matter and white matter, except μ(s) for white matter.

  3. Infrared microcalorimetric spectroscopy using uncooled thermal detectors

    Energy Technology Data Exchange (ETDEWEB)

    Datskos, P.G. [Univ. of Tennessee, Knoxville, TN (United States). Dept. of Physics and Astronomy]|[Oak Ridge National Lab., TN (United States); Rajic, S.; Datskou, I.; Egert, C.M. [Oak Ridge National Lab., TN (United States)

    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.

  4. Identification of Pearl Powder Using Microscopic Infrared Reflectance Spectroscopy%显微红外反射光谱法快速鉴别珍珠粉真伪

    Institute of Scientific and Technical Information of China (English)

    张轩; 胡超; 闫妍; 杨海峰; 李俊芳; 白桦; 席广成; 廖杰

    2014-01-01

    consumers .Identification of pearl powder was in-vestigated by microscopic infrared reflectance spectroscopy ,and pearl powder as well as shell powder was calcined at different temperatures for different time before infrared reflectance spectroscopy analysis .The experimental results indicated that when calcined at 400 ℃ for 30 minutes under atmospheric pressure ,aragonite in pearl powder partly transformed into calcite ,while aragonite in shell powder completely transformed into calcite .At the same time ,the difference in phase transition between the pearl powders and shell powders can be easily detected by using the microscopic infrared reflectance spectroscopy .Therefore , based on the difference in their phase transition process ,infrared reflectance spectroscopy can be used to identify phase transfor-mation differences between pearl powder and shell powder .It’s more meaningfully that the proposed infrared reflectance spec-troscopy method was also investigated for the applicability to other common counterfeits ,such as oyster shell powders and abalo-ne shell powders ,and the results show that the method can be a simple ,efficiently and accurately method for identification of pearl powder .

  5. Comparing near-infrared conventional diffuse reflectance spectroscopy and hyperspectral imaging for determination of the bulk properties of solid samples by multivariate regression: determination of Mooney viscosity and plasticity indices of natural rubber.

    Science.gov (United States)

    Juliano da Silva, Carlos; Pasquini, Celio

    2015-01-21

    Conventional reflectance spectroscopy (NIRS) and hyperspectral imaging (HI) in the near-infrared region (1000-2500 nm) are evaluated and compared, using, as the case study, the determination of relevant properties related to the quality of natural rubber. Mooney viscosity (MV) and plasticity indices (PI) (PI0 - original plasticity, PI30 - plasticity after accelerated aging, and PRI - the plasticity retention index after accelerated aging) of rubber were determined using multivariate regression models. Two hundred and eighty six samples of rubber were measured using conventional and hyperspectral near-infrared imaging reflectance instruments in the range of 1000-2500 nm. The sample set was split into regression (n = 191) and external validation (n = 95) sub-sets. Three instruments were employed for data acquisition: a line scanning hyperspectral camera and two conventional FT-NIR spectrometers. Sample heterogeneity was evaluated using hyperspectral images obtained with a resolution of 150 × 150 μm and principal component analysis. The probed sample area (5 cm(2); 24,000 pixels) to achieve representativeness was found to be equivalent to the average of 6 spectra for a 1 cm diameter probing circular window of one FT-NIR instrument. The other spectrophotometer can probe the whole sample in only one measurement. The results show that the rubber properties can be determined with very similar accuracy and precision by Partial Least Square (PLS) regression models regardless of whether HI-NIR or conventional FT-NIR produce the spectral datasets. The best Root Mean Square Errors of Prediction (RMSEPs) of external validation for MV, PI0, PI30, and PRI were 4.3, 1.8, 3.4, and 5.3%, respectively. Though the quantitative results provided by the three instruments can be considered equivalent, the hyperspectral imaging instrument presents a number of advantages, being about 6 times faster than conventional bulk spectrometers, producing robust spectral data by ensuring sample

  6. Application of Attenuated Total Reflectance-Fourier Transformed Infrared (ATR-FTIR) Spectroscopy To Determine the Chlorogenic Acid Isomer Profile and Antioxidant Capacity of Coffee Beans.

    Science.gov (United States)

    Liang, Ningjian; Lu, Xiaonan; Hu, Yaxi; Kitts, David D

    2016-01-27

    The chlorogenic acid isomer profile and antioxidant activity of both green and roasted coffee beans are reported herein using ATR-FTIR spectroscopy combined with chemometric analyses. High-performance liquid chromatography (HPLC) quantified different chlorogenic acid isomer contents for reference, whereas ORAC, ABTS, and DPPH were used to determine the antioxidant activity of the same coffee bean extracts. FTIR spectral data and reference data of 42 coffee bean samples were processed to build optimized PLSR models, and 18 samples were used for external validation of constructed PLSR models. In total, six PLSR models were constructed for six chlorogenic acid isomers to predict content, with three PLSR models constructed to forecast the free radical scavenging activities, obtained using different chemical assays. In conclusion, FTIR spectroscopy, coupled with PLSR, serves as a reliable, nondestructive, and rapid analytical method to quantify chlorogenic acids and to assess different free radical-scavenging capacities in coffee beans.

  7. Application of Infrared Spectroscopy in Honey Analysis

    Directory of Open Access Journals (Sweden)

    Lidija Svečnjak

    2011-10-01

    Full Text Available The chemical composition and sensory characteristics vary significantly within different honey types. In order to determine botanical origin of honey, it is necessary to conduct rather complicated and time consuming analytical methods. IR spectroscopy has not yet been experimentally explored for honey analysis in Croatia, so the aim of this study was to determine claimed botanical origin of honey using both, standard and alternative (IR spectroscopy methods, for the purpose of their comparison, Altogether 144 samples of nine different unifloral honey types (black locust, sweet chestnut, lime, sage, heath, rosemary, lavender, mandarin and strawberry tree were collected from different Croatian regions directly from the beekeepers. In order to confirm claimed botanical origin of collected honey samples, melissopalinological analysis, moisture and electrical conductivity measurements were conducted. Infrared spectra of honey samples were recorded using the ABB Bomem MB102 Fourier-transform infrared spectrometer (FT-IR spectrometer. Selected IR spectral regions were analyzed by multivariate data analysis, principal components analysis (PCA. Preliminary PCA of IR spectra showed significant clustering of the analyzed samples by botanical origin. The results of this study showed that IR spectroscopy provides reliable results, but also represents rapid and cheap analytical tool in comparison to commonly used standard analytical methods. This research has also provided the first insight in infrared spectra of Croatian honeys.

  8. Nonlinear photothermal mid-infrared spectroscopy

    Science.gov (United States)

    Totachawattana, Atcha; Erramilli, Shyamsunder; Sander, Michelle Y.

    2016-10-01

    Mid-infrared photothermal spectroscopy is a pump-probe technique for label-free and non-destructive sample characterization by targeting intrinsic vibrational modes. In this method, the mid-infrared pump beam excites a temperature-induced change in the refractive index of the sample. This laser-induced change in the refractive index is measured by a near-infrared probe laser using lock-in detection. At increased pump powers, emerging nonlinear phenomena not previously demonstrated in other mid-infrared techniques are observed. Nonlinear study of a 6 μm-thick 4-Octyl-4'-Cyanobiphenyl (8CB) liquid crystal sample is conducted by targeting the C=C stretching band at 1606 cm-1. At high pump powers, nonlinear signal enhancement and multiple pitchfork bifurcations of the spectral features are observed. An explanation of the nonlinear peak splitting is provided by the formation of bubbles in the sample at high pump powers. The discontinuous refractive index across the bubble interface results in a decrease in the forward scatter of the probe beam. This effect can be recorded as a bifurcation of the absorption peak in the photothermal spectrum. These nonlinear effects are not present in direct measurements of the mid-infrared beam. Evolution of the nonlinear photothermal spectrum of 8CB liquid crystal with increasing pump power shows enhancement of the absorption peak at 1606 cm-1. Multiple pitchfork bifurcations and spectral narrowing of the photothermal spectrum are demonstrated. This novel nonlinear regime presents potential for improved spectral resolution as well as a new regime for sample characterization in mid-infrared photothermal spectroscopy.

  9. Emerging techniques for soil analysis via mid-infrared spectroscopy

    Science.gov (United States)

    Linker, R.; Shaviv, A.

    2009-04-01

    Transmittance and diffuse reflectance (DRIFT) spectroscopy in the mid-IR range are well-established methods for soil analysis. Over the last five years, additional mid-IR techniques have been investigated, and in particular: 1. Attenuated total reflectance (ATR) Attenuated total reflectance is commonly used for analysis of liquids and powders for which simple transmittance measurements are not possible. The method relies on a crystal with a high refractive index, which is in contact with the sample and serves as a waveguide for the IR radiation. The radiation beam is directed in such a way that it hits the crystal/sample interface several times, each time penetrating a few microns into the sample. Since the penetration depth is limited to a few microns, very good contact between the sample and the crystal must be ensured, which can be achieved by working with samples close to water saturation. However, the strong absorbance of water in the mid-infrared range as well as the absorbance of some soil constituents (e.g., calcium carbonate) interfere with some of the absorbance bands of interest. This has led to the development of several post-processing methods for analysis of the spectra. The FTIR-ATR technique has been successfully applied to soil classification as well as to determination of nitrate concentration [1, 6-8, 10]. Furthermore, Shaviv et al. [12] demonstrated the possibility of using fiber optics as an ATR devise for direct determination of nitrate concentration in soil extracts. Recently, Du et al. [5] showed that it is possible to differentiate between 14N and 15N in such spectra, which opens very promising opportunities for developing FTIR-ATR based methods for investigating nitrogen transformation in soils by tracing changes in N-isotopic species. 2. Photo-acoustic spectroscopy Photoacoustic spectroscopy (PAS) is based on absorption-induced heating of the sample, which produces pressure fluctuations in a surrounding gas. These fluctuations are

  10. 衰减全反射红外光谱法测定羟基硅油中的羟基含量%Determination of Hydroxyl Content in Hydroxyl Silicone Oil by Attenuated Total Reflection Infrared Spectroscopy

    Institute of Scientific and Technical Information of China (English)

    程顺弟; 陈卫东; 刘雪梅; 吴云华

    2015-01-01

    The hydroxyl content of hydroxyl silicone oil by attenuated total reflection infrared spectroscopy was determined by attenuated total reflection-Fourier transform infrared spectrometry(ATR-FTIR), based on the Si—OH bonds characteristic absorption peak at around 3 280 cm-1 . Results showed that the hydroxyl con-tent of hydroxyl silicon oil and its infrared absorption peak absorbance was in good linear relationship in the range of 1 . 01% and 8 . 85%, with the correlation coefficient of 0 . 9996 . The relative standard deviations were less than 2% obtained by the precision experiment. The sample results were close to those analyzed by the re-action chromatography,the relative standard deviations were less than 5%. The method is simple, rapid and accurate. It is suitable for determining the hydroxyl content in hydroxyl silicone oil.%根据羟基硅油的红外光谱中Si—OH基在3280 cm-1附近的特征吸收峰的吸光度强度,建立了采用衰减全反射-傅里叶变换红外光谱法测定羟基硅油中羟基含量的方法。采用该方法时,羟基硅油的羟基质量分数在1.01%~8.85%范围内与其红外吸收峰吸光度有良好的线性,相关系数为0.9996;精密度实验的相对标准偏差均小于2%;样品分析结果与反应色谱法接近,相对误差不大于5%。本方法简便、快速,数据准确、可靠,适合于测定羟基硅油的羟基含量。

  11. Handbook of Infrared Spectroscopy of Ultrathin Films

    Science.gov (United States)

    Tolstoy, Valeri P.; Chernyshova, Irina; Skryshevsky, Valeri A.

    2003-05-01

    Because of the rapid increase in commercially available Fourier transform infrared spectrometers and computers over the past ten years, it has now become feasible to use IR spectrometry to characterize very thin films at extended interfaces. At the same time, interest in thin films has grown tremendously because of applications in microelectronics, sensors, catalysis, and nanotechnology. The Handbook of Infrared Spectroscopy of Ultrathin Films provides a practical guide to experimental methods, up-to-date theory, and considerable reference data, critical for scientists who want to measure and interpret IR spectra of ultrathin films. This authoritative volume also: Offers information needed to effectively apply IR spectroscopy to the analysis and evaluation of thin and ultrathin films on flat and rough surfaces and on powders at solid-gaseous, solid-liquid, liquid-gaseous, liquid-liquid, and solid-solid interfaces. Provides full discussion of theory underlying techniques Describes experimental methods in detail, including optimum conditions for recording spectra and the interpretation of spectra Gives detailed information on equipment, accessories, and techniques Provides IR spectroscopic data tables as appendixes, including the first compilation of published data on longitudinal frequencies of different substances Covers new approaches, such as Surface Enhanced IR spectroscopy (SEIR), time-resolved FTIR spectroscopy, high-resolution microspectroscopy and using synchotron radiation

  12. Infrared spectroscopy and spectroscopic imaging in forensic science.

    Science.gov (United States)

    Ewing, Andrew V; Kazarian, Sergei G

    2017-01-16

    Infrared spectroscopy and spectroscopic imaging, are robust, label free and inherently non-destructive methods with a high chemical specificity and sensitivity that are frequently employed in forensic science research and practices. This review aims to discuss the applications and recent developments of these methodologies in this field. Furthermore, the use of recently emerged Fourier transform infrared (FT-IR) spectroscopic imaging in transmission, external reflection and Attenuated Total Reflection (ATR) modes are summarised with relevance and potential for forensic science applications. This spectroscopic imaging approach provides the opportunity to obtain the chemical composition of fingermarks and information about possible contaminants deposited at a crime scene. Research that demonstrates the great potential of these techniques for analysis of fingerprint residues, explosive materials and counterfeit drugs will be reviewed. The implications of this research for the examination of different materials are considered, along with an outlook of possible future research avenues for the application of vibrational spectroscopic methods to the analysis of forensic samples.

  13. Determinação de umidade em café cru usando espectroscopia NIR e regressão multivariada Determination of moisture in raw coffee by near infra-red reflectance spectroscopy and multivariate regression

    Directory of Open Access Journals (Sweden)

    Marcelo Antonio Morgano

    2008-03-01

    Full Text Available A espectroscopia na região do infravermelho próximo (NIR foi usada para determinar o teor de umidade em amostras de café cru. Foram construídos modelos de regressão usando o método dos mínimos quadrados parciais (PLS com diferentes pré-tratamentos de dados e 157 espectros NIR coletados de amostras de café usando um acessório de reflectância difusa, na região entre 4500 e 10000 cm-1. Os espectros originais passaram por diferentes transformações e pré-tratamentos matemáticos, como a transformação Kubelka-Munk; a correção multiplicativa de sinal (MSC; o alisamento com SPLINE e a média móvel, e os dados foram escalados pela variância. O modelo de regressão permitiu determinar o teor de umidade nas amostras de café cru com erro quadrático médio de calibração (SEC de 0,569 g.100 g -1; erro quadrático médio de validação de 0,298 g.100 g -1; coeficiente de correlação (r 0,712 e 0,818 para calibração e validação, respectivamente; e erro relativo médio de 4,1% para amostras de validação.Near infra-red reflectance (NIR spectroscopy was used to measure the moisture content in raw coffee. Different models using partial least squares (PLS with data pre-processing were used. Regression models were built with 157 spectra of the samples of raw coffee collected using a near infrared spectrometer with an accessory of diffuse reflectance, between 4500 and 10000 cm-1. The original NIR spectra went through different transformations and mathematical pre treatments, such as the Kubelka-Munk transformation; multiplicative signal correction (MSC; spline smoothing and movable average, and the data were scaled by variance. The regression model permitted the determination of the moisture content of the raw coffee samples with a standard error of calibration (SEC = 0.569 g.100 g -1; standard error of validation = 0.298 g.100 g -1; correlation coefficient (r 0.712 and 0.818 for calibration and validation, respectively, and average

  14. Applying Attenuated Total Reflection-Mid-Infrared (ATR-MIR) Spectroscopy to Detect Hairtail Surimi in Mixed Surimi and Their Surimi Products.

    Science.gov (United States)

    You, Zhao-hong; Liu, Zi-hao; Gong, Chao-yong; Yang, Xiao-ling; Cheng, Fang

    2015-10-01

    ATR-MIR spectroscopic analysis was used to classify sliver carp surimi and surimi products adulterated with different levels of hairtail surimi. Five chemometric methods, including SIMCA (soft independent modeling class of analogies), KNN (K-nearest neighbor), SVR (support vector machines regression), PLSDA (partial least squares discriminate analysis) and ID3 (interative dicremiser version 3) Decision tree were used to build the classifying models. And the performances of the models were compared. Results showed that for both cooked and uncooked mixed surimi samples, better classifications were obtained using SIMCA model, the percentage of the correct classification reached 96.59% and 96.43%, and the corresponding RMSECV were 0.185 7 and 0.189 8, r value were 0.988 0 and 0.994 1 respectively. The results of this study demonstrated for the first time that ATR-MIR spectroscopy combined with chemometrics method can be used to classify sliver carp surimi and surimi products adulterated with different levels of hairtail surimi.

  15. Rapid analysis of effluents generated by the dairy industry for fat determination by preconcentration in nylon membranes and attenuated total reflectance infrared spectroscopy measurement.

    Science.gov (United States)

    Moliner Martínez, Y; Muñoz-Ortuño, M; Herráez-Hernández, R; Campíns-Falcó, P

    2014-02-01

    This paper describes a new approach for the determination of fat in the effluents generated by the dairy industry which is based on the retention of fat in nylon membranes and measurement of the absorbances on the membrane surface by ATR-IR spectroscopy. Different options have been evaluated for retaining fat in the membranes using milk samples of different origin and fat content. Based on the results obtained, a method is proposed for the determination of fat in effluents which involves the filtration of 1 mL of the samples through 0.45 µm nylon membranes of 13 mm diameter. The fat content is then determined by measuring the absorbance of band at 1745 cm(-1). The proposed method can be used for the direct estimation of fat at concentrations in the 2-12 mg/L interval with adequate reproducibility. The intraday precision, expressed as coefficients of variation CVs, were ≤ 11%, whereas the interday CVs were ≤ 20%. The method shows a good tolerance towards conditions typically found in the effluents generated by the dairy industry. The most relevant features of the proposed method are simplicity and speed as the samples can be characterized in a few minutes. Sample preparation does not involve either additional instrumentation (such as pumps or vacuum equipment) or organic solvents or other chemicals. Therefore, the proposed method can be considered a rapid, simple and cost-effective alternative to gravimetric methods for controlling fat content in these effluents during production or cleaning processes.

  16. A spectroelectrochemical cell for ultrafast two-dimensional infrared spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    El Khoury, Youssef; Van Wilderen, Luuk J. G. W.; Vogt, Tim; Winter, Ernst; Bredenbeck, Jens, E-mail: bredenbeck@biophysik.uni-frankfurt.org, E-mail: bredenbeck@biophysik.uni-frankfurt.de [Institut für Biophysik, Johann Wolfgang Goethe-Universität, Max-von-Laue-Strasse 1, 60438 Frankfurt (Germany)

    2015-08-15

    A spectroelectrochemical cell has been designed to combine electrochemistry and ultrafast two-dimensional infrared (2D-IR) spectroscopy, which is a powerful tool to extract structure and dynamics information on the femtosecond to picosecond time scale. Our design is based on a gold mirror with the dual role of performing electrochemistry and reflecting IR light. To provide the high optical surface quality required for laser spectroscopy, the gold surface is made by electron beam evaporation on a glass substrate. Electrochemical cycling facilitates in situ collection of ultrafast dynamics of redox-active molecules by means of 2D-IR. The IR beams are operated in reflection mode so that they travel twice through the sample, i.e., the signal size is doubled. This methodology is optimal for small sample volumes and successfully tested with the ferricyanide/ferrocyanide redox system of which the corresponding electrochemically induced 2D-IR difference spectrum is reported.

  17. A spectroelectrochemical cell for ultrafast two-dimensional infrared spectroscopy

    Science.gov (United States)

    El Khoury, Youssef; Van Wilderen, Luuk J. G. W.; Vogt, Tim; Winter, Ernst; Bredenbeck, Jens

    2015-08-01

    A spectroelectrochemical cell has been designed to combine electrochemistry and ultrafast two-dimensional infrared (2D-IR) spectroscopy, which is a powerful tool to extract structure and dynamics information on the femtosecond to picosecond time scale. Our design is based on a gold mirror with the dual role of performing electrochemistry and reflecting IR light. To provide the high optical surface quality required for laser spectroscopy, the gold surface is made by electron beam evaporation on a glass substrate. Electrochemical cycling facilitates in situ collection of ultrafast dynamics of redox-active molecules by means of 2D-IR. The IR beams are operated in reflection mode so that they travel twice through the sample, i.e., the signal size is doubled. This methodology is optimal for small sample volumes and successfully tested with the ferricyanide/ferrocyanide redox system of which the corresponding electrochemically induced 2D-IR difference spectrum is reported.

  18. Determination of the percentage of milk (cow's, ewe's and goat's) in cheeses with different ripening times using near infrared spectroscopy technology and a remote reflectance fibre-optic probe.

    Science.gov (United States)

    González-Martín, I; Hernández-Hierro, J M; Morón-Sancho, R; Salvador-Esteban, J; Vivar-Quintana, A; Revilla, I

    2007-12-05

    In the present work we studied the use of near infrared spectroscopy (NIRS) technology employing a remote reflectance fibre-optic probe (with a 5 cm x 5 cm quartz window) for the analysis of the percentage of milk (cow's, ewe's and goat's) used in the elaboration of cheeses with different ripening times. To do so, cheeses with known and varying percentages of cow's, ewe's and goat's milk were elaborated (112 samples with milk collected in winter and 112 samples with milk collected in summer) and used as reference material, and ripening controls were performed over 6 months. The method allows immediate control of the cheese without prior sample treatment or destruction by direct application of the fibre-optic probe to the sample. The regression method employed was modified partial least squares (MPLS). Of all the samples (224), 200 formed to so-called calibration set and the other 24 were used for external validation. The calibration results obtained using 200 samples of cheese allowed the percentage of cow's, ewe's and goat's milk to be measured. The multiple correlation coefficients (RSQ) and prediction corrected standard errors (SEP(C)) obtained were respectively, 0.834 and 11.6% for cow's milk; 0.871 and 9.8% for goat's milk; 0.880 and 10.6% for ewe's milk. The ratio performance deviation (RPD) values obtained indicate that the NIRS equations can be applied to unknown samples.

  19. Determination of Trichinella spiralis in pig muscles using Mid-Fourier Transform Infrared Spectroscopy (MID-FTIR) with Attenuated Total Reflectance (ATR) and Soft Independent Modeling of Class Analogy (SIMCA).

    Science.gov (United States)

    Gómez-De-Anda, Fabián; Dorantes-Álvarez, Lidia; Gallardo-Velázquez, Tzayhri; Osorio-Revilla, Guillermo; Calderón-Domínguez, Georgina; Martínez Labat, Pablo; de-la-Rosa-Arana, Jorge-Luis

    2012-07-01

    The aim of this work was to study the feasibility of detection of Trichinella spiralis in swine meat using Middle Infrared Spectroscopy Fourier Transform with Attenuated Total Reflectance (ATR) and Soft Independent Modeling of Class Analogy (MID-FTIR-ATR-SIMCA). Five male Pigs were orally infected at different larvae concentrations (13,000, 6500, 3500, 1625, 812 larvae/pig) and after 24 weeks the animals were euthanized. Five types of muscles were studied (leg, loin, rib, masseter, and diaphragm). Results showed that MID-FTIR-ATR-SIMCA was useful to determine the presence of T. spiralis in the samples, as the interclass distance between infected and non infected muscles varied from 13.5 to 36.8. This technique was also useful to discriminate among pig muscles, where masseter showed the largest interclass distance, while rib presented the smallest one. In all cases the recognition and rejection rates were 100%, which means that the methodology is capable of accurately separating T. spiralis infected from non infected swine meat.

  20. Application of in-situ attenuated total reflection-Fourier transform infrared spectroscopy for the understanding of complex reaction mechanism and kinetics: formic acid oxidation on a Pt film electrode at elevated temperatures.

    Science.gov (United States)

    Chen, Yan Xia; Ye, Shen; Heinen, Martin; Jusys, Zenonas; Osawa, Masatoshi; Behm, R Jürgen

    2006-05-18

    The potential of in-situ Fourier transform infrared (FTIR) spectroscopy measurements in an attenuated total reflection configuration (ATR-FTIRS) for the evaluation of reaction pathways, elementary reaction steps, and their kinetics is demonstrated for formic acid electrooxidation on a Pt film electrode. Quantitative kinetic information on two elementary steps, formic acid dehydration and CO(ad) oxidation, and on the contributions of the related pathways in the dual path reaction mechanism are derived from IR spectroscopic signals in simultaneous electrochemical and ATR-FTIRS measurements over a wide temperature range (25-80 degrees C). Linearly and multiply bonded CO(ad) and bridge-bonded formate are the only formic acid related stable reaction intermediates detected. With increasing temperature, the steady-state IR signal of CO(ad) increases, while that of formate decreases. Reaction rates for CO(ad) formation via formic acid dehydration and for CO(ad) oxidation as well as the activation energies of these processes were determined at different temperatures, potentials, and surface conditions (with and without preadsorbed CO from formic acid dehydration) from the temporal evolution of the IR intensities of CO(ad) during adsorption/reaction transients, using an IR intensity-CO(ad) coverage calibration. At potentials up to 0.75 V and temperatures from 25 to 80 degrees C, the "indirect" CO pathway contributes less than 5% (at potentials oxidation compared with the effective activation energy of the total reaction, derived from the Faradaic currents, support this conclusion.

  1. A study of surface film formation on LiNi0.8Co0.15Al0.05O2 cathodes u sing attenuated total reflection infrared spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Song, S.-W.; Zhuang, G.V.; Ross Jr., P.N.

    2004-01-19

    The surface films formed on commercial LiNi0.8Co0.15Al0.05O2 cathodes (ATD Gen2) charged from 3.75V to 4.2V vs. Li/Li+ in EC:DEC - 1M LiPF6 were analyzed using ex-situ Fourier transform infrared spectroscopy (FTIR) with the attenuated total reflection (ATR) technique. A surface layer of Li2CO3 is present on the virgin cathode, probably from reaction of the active material with air during the cathode preparation procedure. The Li2CO3 layer disappeared even after soaking in the electrolyte, indicating that the layer dissolved into the electrolyte possibly even before potential cycling of the electrode. IR features only from the binder (PVdF) and a trace of polyamide from the Al current collector were observed on the surfaces of cathodes charged to below 4.2 V, i.e., no surface species from electrolyte oxidation. Some new IR features were, however, found on the cathode charged to 4.2 V and higher. An electrolyte oxidation product was observed that appeared to contain dicarbonyl anhydride and (poly)ester functionalities. The reaction appears to be an indirect electrochemical oxidation with overcharging (removal of > 0.6 Li ions) destabilizing oxygen in the oxide lattice resulting in oxygen transfer to the solvent molecules.

  2. Evaluation of photostability of solid-state dimethyl 1,4-dihydro-2, 6-dimethyl-4-(2-nitro-phenyl)-3,5-pyridinedicarboxylate by using Fourier-transformed reflection-absorption infrared spectroscopy.

    Science.gov (United States)

    Teraoka, R; Otsuka, M; Matsuda, Y

    1999-07-05

    Effect of particle size on the photostability of dimethyl 1, 4-dihydro-2,6-dimethyl-4-(2-nitro-phenyl)-3,5-pyridinedicarboxylate (nifedipine) powder and its tablet was investigated using high-pressure liquid chromatography (HPLC) method and Fourier-transformed infrared reflection-absorption spectroscopy (FT-IR-RAS) under the non-destructive condition. The nifedipine content on the surface of the tablet was determined based on the absorbance at 1682 cm(-1) attributable to the C=O stretch vibration in FT-IR-RAS spectra before and after irradiation by fluorescent lamp. The photodegradation followed apparently the first-order kinetics for any sample. The apparent photodegradation rate constant of nifedipine powder increased with decrease of the particle size, while that of its tablet was approximately constant irrespective of particle size. Semilogarithmic plots of the apparent degradation rate constant for nifedipine tablet against the reciprocal of illuminance demonstrated a linear relationship similar to that of the Arrhenius-type behavior.

  3. Evaluation of photostability of solid-state nicardipine hydrochloride polymorphs by using Fourier-transformed reflection-absorption infrared spectroscopy - effect of grinding on the photostability of crystal form.

    Science.gov (United States)

    Teraoka, Reiko; Otsuka, Makoto; Matsuda, Yoshihisa

    2004-11-22

    Photostability and physicochemical properties of nicardipine hydrochloride polymorphs (alpha- and beta-form) were studied by using Fourier-transformed reflection-absorption infrared spectroscopy (FT-IR-RAS) of the tablets, X-ray powder diffraction analysis, differential scanning calorimetry (DSC), and color difference measurement. It was clear from the results of FT-IR-RAS spectra after irradiation that nicardipine hydrochloride in the solid state decomposed to its pyridine derivative when exposed to light. The photostability of the ground samples of two forms was also measured in the same manner. The two crystalline forms of the drug changed to nearly amorphous form after 150 min grinding in a mixer mill. X-ray powder diffraction patterns of those ground samples showed almost halo patterns. The nicardipine hydrochloride content on the surface of the tablet was determined based on the absorbance at 1700 cm(-1) attributable to the C=O stretch vibration in FT-IR-RAS spectra before and after irradiation by fluorescent lamp (3500 lx). The photodegradation followed apparently the first-order kinetics for any sample. The apparent photodegradation rate constant of beta-form was greater than that of alpha-form. The ground samples decomposed rapidly under the same light irradiation as compared with the intact crystalline forms. The photodegradation rate constant decreased with increase of the heat of fusion.

  4. Feasibility study for the detection of Trichinella spiralis in a murine model using mid-Fourier transform infrared spectroscopy (MID-FTIR) with attenuated total reflectance (ATR) and soft independent modelling of class analogies (SIMCA).

    Science.gov (United States)

    Gómez-de Anda, Fabián; Gallardo-Velazquez, Tzayhri; Osorio-Revilla, Guillermo; Dorantes-Alvarez, Lidia; Calderon-Dominguez, Georgina; Nogueda-Torres, Benjamín; de-la-Rosa-Arana, Jorge-Luis

    2012-12-21

    Fourier transform infrared (FTIR) spectroscopy with attenuated total reflectance (ATR) and soft independent modelling by class analogies (SIMCA) was used to assess the feasibility of detecting Trichinella spiralis in a murine model. The selected FTIR wavenumber range was 1700-900 cm(-1) and the first derivative of the spectra was subjected to SIMCA analysis. The SIMCA model developed for rat meat spiked with T. spiralis larvae was successfully apply to classify non-infected from infected rat meat with a limit of detection of 3 larvae/10 g rat meat and no false positives with 99% confidence limit. To avoid false positives arising from the presence of other parasites, another chemometric model was developed to demonstrate the capacity of the model to discriminate between Ascaris suum, Taenia solium and T. spiralis. Results confirmed that this method could correctly distinguish these parasites. Additional studies are needed to prove the effectiveness of this technique for other types of muscle meats, including those relevant to human consumption. Copyright © 2012 Elsevier B.V. All rights reserved.

  5. Adding diffuse reflectance infrared Fourier transform spectroscopy capability to extended x-ray-absorption fine structure in a new cell to study solid catalysts in combination with a modulation approach

    Energy Technology Data Exchange (ETDEWEB)

    Chiarello, Gian Luca [Dipartimento di Chimica, Università degli Studi di Milano, Via C. Golgi 19, I-20133 Milano, Italy and Empa, Swiss Federal Laboratories for Materials Science and Technology, Lab. for Solid State Chemistry and Catalysis, Ueberlandstrasse 129, CH-8600 Dübendorf (Switzerland); Nachtegaal, Maarten; Marchionni, Valentina; Quaroni, Luca; Ferri, Davide, E-mail: davide.ferri@psi.ch [Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland)

    2014-07-15

    We describe a novel cell used to combine in situ transmission X-ray absorption spectroscopy (XAS) with diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) in a single experiment. The novelty of the cell design compared to current examples is that both radiations are passed through an X-ray and IR transparent window in direct contact with the sample. This innovative geometry also offers a wide surface for IR collection. In order to avoid interference from the crystalline IR transparent materials (e.g., CaF{sub 2}, MgF{sub 2}, diamond) a 500 μm carbon filled hole is laser drilled in the center of a CaF{sub 2} window. The cell is designed to represent a plug flow reactor, has reduced dead volume in order to allow for fast exchange of gases and is therefore suitable for experiments under fast transients, e.g., according to the concentration modulation approach. High quality time-resolved XAS and DRIFTS data of a 2 wt.% Pt/Al{sub 2}O{sub 3} catalyst are obtained in concentration modulation experiments where CO (or H{sub 2}) pulses are alternated to O{sub 2} pulses at 150 °C. We show that additional information can be obtained on the Pt redox dynamic under working conditions thanks to the improved sensitivity given by the modulation approach followed by Phase Sensitive Detection (PSD) analysis. It is anticipated that the design of the novel cell is likely suitable for a number of other in situ spectroscopic and diffraction methods.

  6. Plant species discrimination using emissive thermal infrared imaging spectroscopy

    Science.gov (United States)

    Rock, Gilles; Gerhards, Max; Schlerf, Martin; Hecker, Christoph; Udelhoven, Thomas

    2016-12-01

    Discrimination of plant species in the optical reflective domain is somewhat limited by the similarity of their reflectance spectra. Spectral characteristics in the visible to shortwave infrared (VSWIR) consist of combination bands and overtones of primary absorption bands, situated in the Thermal Infrared (TIR) region and therefore resulting in broad spectral features. TIR spectroscopy is assumed to have a large potential for providing complementary information to VSWIR spectroscopy. So far, in the TIR, plants were often considered featureless. Recently and following advances in sensor technology, plant species were discriminated based on specific emissivity signatures by Ullah et al. (2012) using directional-hemispherical reflectance (DHR) measurements in the laboratory. Here we examine if an accurate discrimination of plant species is equally possible using emissive thermal infrared imaging spectroscopy, an explicit spatial technique that is faster and more flexible than non-imaging measurements. Hyperspectral thermal infrared images were acquired in the 7.8⿿11.56 μm range at 40 nm spectral resolution (@10 μm) using a TIR imaging spectrometer (Telops HyperCam-LW) on seven plants each, of eight different species. The images were radiometrically calibrated and subjected to temperature and emissivity separation using a spectral smoothness approach. First, retrieved emissivity spectra were compared to laboratory reference spectra and then subjected to species discrimination using a random forest classifier. Second, classification results obtained with emissivity spectra were compared to those obtained with VSWIR reflectance spectra that had been acquired from the same leaf samples. In general, the mean emissivity spectra measured by the TIR imaging spectrometer showed very good agreement with the reference spectra (average Nash-Sutcliffe-Efficiency Index = 0.64). In species discrimination, the resulting accuracies for emissivity spectra are highly dependent on

  7. 中红外、近红外和拉曼光谱法测定商品农药制剂中氰戊菊酯和马拉硫磷的含量%Quantitative Analysis of Content of Fenvalerate and Malathion in Agrochemicals by Near-infrared, Attenuated Total Reflectance Infrared and Raman Spectroscopy

    Institute of Scientific and Technical Information of China (English)

    熊艳梅; 唐果; 段佳; 李春子; 闵顺耕

    2012-01-01

    The active ingredients such as fenvalerate and malathion in pesticides were determined by the methods of near-infrared, attenuated total reflectance infrared and Raman spectroscopy. The quantitative models were established by partial least squares method and optimized. The independent validation sets were used to evaluate the accuracy of models. The coefficients R2 of determination and SEP of the near-infrared spectroscopy model for fenvalerate and malathion were 0. 9981 and 0. 9994, 0. 082 and 0. 081, respectively. The R2 and SEP of mid-infrared spectroscopy were 0. 9946 and 0.9998, 0.082 and 0.081, respectively. Both accuracies of near-infrared spectroscopy and mid-infrared spectroscopy were similar. The,coefficients R2 of determination and SEP of Raman were 0. 9872 and 0. 9993, 0. 254 and 0. 317, respectively, which shows a lower accuracy compared to the other two methods. The result indicated that near-infrared, mid-Infrared and Raman spectroscopy can be applied to the rapid determination of the content of the active ingredients precisely. It is of great significance in the area of on-line determination in the enterprise and the rapid analysis of agrichemicals in the quality monitoring department.%利用近红外、中红外和拉曼光谱法定量分析了商品农药制剂中有效成分氰戊菊酯和马拉硫磷的含量.采用偏最小二乘法(Partial least squares,PLS)建立氰戊菊酯和马拉硫磷的定量模型并进行了优化,用独立检验集对模型适应性进行评价.近红外和中红外法测定氰戊菊酯、马拉硫磷定量模型的相关系数分别是0.9981,0.9994和0.9946,0.9998,外部验证集标准差分别是0.082,0081和0.092,0.075,两种方法的定量效果接近;拉曼法氰戊菊酯和马拉硫磷定量模型的相关系数分别为0.9872和0.9993,外部验证集标准差分别为0.254和0.317,预测精度不及近红外和中红外法高.MIR-ATR,NIR和Raman 3种方法均能满足现场检测农药质量的需要.

  8. Development of secondary cell wall in cotton fibers as examined with Fourier transform-infrared spectroscopy

    Science.gov (United States)

    Our presentation will focus on continuing efforts to examine secondary cell wall development in cotton fibers using infrared Spectroscopy. Cotton fibers harvested at 18, 20, 24, 28, 32, 36 and 40 days after flowering were examined using attenuated total reflection Fourier transform-infrared (ATR FT-...

  9. Mid infrared emission spectroscopy of carbon plasma

    Science.gov (United States)

    Nemes, Laszlo; Brown, Ei Ei; Yang, Clayton S.-C.; Hommerich, Uwe

    2017-01-01

    Mid infrared time-resolved emission spectra were recorded from laser-induced carbon plasma. These spectra constitute the first study of carbon materials LIB spectroscopy in the mid infrared range. The carbon plasma was induced using a Q-switched Nd: YAG laser. The laser beam was focused to high purity graphite pellets mounted on a translation stage. Mid infrared emission from the plasma in an atmospheric pressure background gas was detected by a cooled HgCdTe detector in the range 4.4-11.6 μm, using long-pass filters. LIB spectra were taken in argon, helium and also in air. Despite a gate delay of 10 μs was used there were strong backgrounds in the spectra. Superimposed on this background broad and noisy emission bands were observed, the form and position of which depended somewhat on the ambient gas. The spectra were digitally smoothed and background corrected. In argon, for instance, strong bands were observed around 4.8, 6.0 and 7.5 μm. Using atomic spectral data by NIST it could be concluded that carbon, argon, helium and nitrogen lines from neutral and ionized atoms are very weak in this spectral region. The width of the infrared bands supports molecular origin. The infrared emission bands were thus compared to vibrational features of carbon molecules (excluding C2) of various sizes on the basis of previous carbon cluster infrared absorption and emission spectroscopic analyses in the literature and quantum chemical calculations. Some general considerations are given about the present results.

  10. Mid infrared emission spectroscopy of carbon plasma.

    Science.gov (United States)

    Nemes, Laszlo; Brown, Ei Ei; S-C Yang, Clayton; Hommerich, Uwe

    2017-01-05

    Mid infrared time-resolved emission spectra were recorded from laser-induced carbon plasma. These spectra constitute the first study of carbon materials LIB spectroscopy in the mid infrared range. The carbon plasma was induced using a Q-switched Nd: YAG laser. The laser beam was focused to high purity graphite pellets mounted on a translation stage. Mid infrared emission from the plasma in an atmospheric pressure background gas was detected by a cooled HgCdTe detector in the range 4.4-11.6μm, using long-pass filters. LIB spectra were taken in argon, helium and also in air. Despite a gate delay of 10μs was used there were strong backgrounds in the spectra. Superimposed on this background broad and noisy emission bands were observed, the form and position of which depended somewhat on the ambient gas. The spectra were digitally smoothed and background corrected. In argon, for instance, strong bands were observed around 4.8, 6.0 and 7.5μm. Using atomic spectral data by NIST it could be concluded that carbon, argon, helium and nitrogen lines from neutral and ionized atoms are very weak in this spectral region. The width of the infrared bands supports molecular origin. The infrared emission bands were thus compared to vibrational features of carbon molecules (excluding C2) of various sizes on the basis of previous carbon cluster infrared absorption and emission spectroscopic analyses in the literature and quantum chemical calculations. Some general considerations are given about the present results.

  11. [Rapid determination of the multi-marker ingredients in Heterosmilacis Japonicae Rhizoma and Sophorae Flavescentis Radix with near-infrared diffused reflection spectroscopy].

    Science.gov (United States)

    Zhao, Feng-Chun; Wan, Kai-Yang; Liu, Xiao-Qian; Zhang, Qi-Wei; Gao, Hui-Min; Wang, Zhi-Min

    2014-10-01

    A rapid NIRS method for determination of macrozamin in Heterosmilacis japonicae rhizoma (HJR), and the total content of oxymatrine and matrine (OMT + MT) as well as the total content of oxysophocarpine and sophocarpine (OSC + SC) in sophorae flavescens radix (SFR) was developed to explore the application feasibility of NIRS for the quality assurance system of Chinese patent drugs. The contents of macrozamin in HJR samples, and OMT + MT and OSC + SC in SFR samples were determined by HPLC as reference values. The NIR spectra of the samples were measured in a diffused reflection mode. The different characteristic wavebands and pretreatment methods were optimized. The quantitative calibration models between the NIR spectra and the content reference values of marker components in HJR and SFR samples, were established with partial least square method, and further optimized through the cross validation and external validation. The contents of macrozamin in 88 batches of HJR samples were over the range of 0.36-12.88 mg · g(-1). The total contents of OMT + MT and OSC + SC in 75 batches of SFR samples were over the range of 8.87-66.31 and 2.30-15.11 mg · g(-1), respectively. The performance of the final models for macrozamin, OMT + MT and OSC + SC was evaluated well according to correlation coefficients (r), root mean square error of cross-validation (RMSECV) and root mean square error of prediction (RMSEP). The R2 values of the cross-validation for macrozamin, OMT + MT and OSC + SC were 0.9025, 0.9491 and 0.9137, and those of RMSECV were 0.961, 2.45 and 0.724 mg · g(-1) respectively. The R2 values of external validation for the three models were 0.9817, 0.9826 and 0.9609, and those of RMSEP were 0.693, 2.27 and 0.658 mg · g(-1), respectively. This is the first report on rapid determination of macrozamin in Heterosmilacis japonicae rhizoma, and oxymatrine, matrine, oxysophocarpine and sophocarpine in sophorae flavescens radix by NIRS method. The presented method can

  12. Infrared spectroscopy of wafer-scale graphene.

    Science.gov (United States)

    Yan, Hugen; Xia, Fengnian; Zhu, Wenjuan; Freitag, Marcus; Dimitrakopoulos, Christos; Bol, Ageeth A; Tulevski, George; Avouris, Phaedon

    2011-12-27

    We report spectroscopy results from the mid- to far-infrared on wafer-scale graphene, grown either epitaxially on silicon carbide or by chemical vapor deposition. The free carrier absorption (Drude peak) is simultaneously obtained with the universal optical conductivity (due to interband transitions) and the wavelength at which Pauli blocking occurs due to band filling. From these, the graphene layer number, doping level, sheet resistivity, carrier mobility, and scattering rate can be inferred. The mid-IR absorption of epitaxial two-layer graphene shows a less pronounced peak at 0.37 ± 0.02 eV compared to that in exfoliated bilayer graphene. In heavily chemically doped single-layer graphene, a record high transmission reduction due to free carriers approaching 40% at 250 μm (40 cm(-1)) is measured in this atomically thin material, supporting the great potential of graphene in far-infrared and terahertz optoelectronics.

  13. Detection of Endolithes Using Infrared Spectroscopy

    Science.gov (United States)

    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.

  14. Detection of Endolithes Using Infrared Spectroscopy

    CERN Document Server

    Dumas, S; Joncas, G

    2007-01-01

    On Earth, the Dry Valleys of Antarctica provide the closest martian-like environment for the study of extremophiles. Colonies of bacteries are protected from the freezing temperatures, the drought and UV light. They represent almost half of the biomass of those regions. Due to there 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.

  15. Infrared spectroscopy of weakly bound molecular ions

    Energy Technology Data Exchange (ETDEWEB)

    Yeh, Lisa I-Ching

    1988-11-01

    The infrared spectra of a series of hydrated hydronium cluster ions and of protonated ethane ion are presented. A tandem mass spectrometer is ideally suited to obtaining the spectra of such weakly bound molecular ions. Traditional absorption spectroscopy is not feasible in these situations, so the techniques described in this thesis make use of some consequence of photon absorption with higher sensitivity than simply attenuation of laser power. That consequence is dissociation. By first mass selecting the parent ion under study and then mass selecting the fragment ion formed from dissociation, the near unit detection efficiency of ion counting methods has been used to full advantage.

  16. Plutonium in monazite and brabantite: Diffuse reflectance spectroscopy study

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Yingjie [Institute of Materials Engineering, Australian Nuclear Science and Technology Organisation, PMB 1, Menai, NSW 2234 (Australia)], E-mail: yzx@ansto.gov.au; Vance, Eric R. [Institute of Materials Engineering, Australian Nuclear Science and Technology Organisation, PMB 1, Menai, NSW 2234 (Australia)

    2008-04-30

    The valence states of plutonium (Pu) in monazite and brabantite have been studied by using diffuse reflectance spectroscopy. In the absence of charge compensators, Pu exists mainly as trivalent ions in air-fired monazites and only trivalent ions in argon-fired monazites. However, with added Ca{sup 2+}/Pb{sup 2+} as charge compensators Pu can exist as tetravalent ions. Published data on absorption spectra of both trivalent and tetravalent Pu ions in the monazite structure have been extended to the mid near infrared region (4000 cm{sup -1})

  17. Prediction of cereal feed value by near infrared spectroscopy

    DEFF Research Database (Denmark)

    Jørgensen, Johannes Ravn

    -consuming and costly, and it is therefore desirable to have a rapid and less expensive method, which makes it possible to carry out more analyses in-situ. Near infra-red reflection spectroscopy (NIRS) is appropriate as a standard analysis of dry matter, total N, starch and is today used routinely by grain traders....... The samples originate from available field trials over a three-year period. The chemical reference analyses are dry matter, crude protein, crude ash, crude oils and fats, EDOM, EDOMi, FEso and FEsv. All samples were ground on a laboratory mill and scans were obtained using a QFA-Flex 400 FT-NIR instrument...

  18. Study of organo-hybrid layered double hydroxides by medium and near infrared spectroscopy

    Science.gov (United States)

    Mora, Manuel; López, M. Isabel; Jiménez-Sanchidrián, César; Ruiz, J. Rafael

    2011-03-01

    An Mg/Al layered double hydroxide (LDH) containing carbonate ion in its interlayer region was examined by medium infrared (MIR) and near infrared reflectance spectroscopy (NIRS). The MIR and NIR spectroscopy techniques was also used to study two organo-hybrid LDHs containing interlayer dodecylbenzenesulphonate (DBS) and dodecylsulphate (DS) ions, respectively. The NIR spectra for the latter solids were found to exhibit the overtone and combination bands for the hydroxyl groups in addition to those typical bands of the organic host functions.

  19. Near infrared spectroscopy in natural products analysis.

    Science.gov (United States)

    Cozzolino, Daniel

    2009-06-01

    Several medicinal and herbal plants properties are related to individual compounds such as essential oils, terpenoids, flavonoids, which are present in natural products in low concentrations (e. g., ppm or ppb). For many years, the use of classical separation and chromatographic and spectrometric techniques such as high performance liquid chromatography (HPLC), gas chromatography (GC), liquid chromatography (LC) and mass spectrometry (MS) were initially used for the elucidation of isolated compounds from different plant matrices. Spectroscopic techniques in the infrared (IR) wavelength region of the electromagnetic spectrum have been used in the food industry to monitor and evaluate the composition of foods. Although Herschel discovered light in the near-infrared (NIR) region as early as 1800, most spectroscopists of the first half of the last century ignored it, in the belief that it lacked any analytical interest. However, during the last 40 years NIR spectroscopy has become one of the most attractive and used methods for analysis. This mini-review highlights recent applications of NIR spectroscopy to the qualitative and quantitative analysis of plant natural products.

  20. Infrared Spectroscopy with a Cavity Ring-Down Spectrometer

    Science.gov (United States)

    2014-08-01

    Fourier transform infrared spectroscopy ( FTIR ) measures the transmission of the excitation source and then calculates the absorption from that measured...laser FTIR Fourier transform infrared spectroscopy HgCdTe mercury, cadmium, tellurium I absorbed light intensity I0 initial light intensity l...Infrared Spectroscopy with a Cavity Ring-Down Spectrometer by Logan S Marcus, Ellen L Holthoff, and Paul M Pellegrino ARL-TR-7031 August

  1. Reflectance spectroscopy of gold nanoshells: computational predictions and experimental measurements

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Alex W. H.; Lewinski, Nastassja A.; Lee, Min-Ho; Drezek, Rebekah A. [Rice University, Department of Bioengineering (United States)], E-mail: drezek@rice.edu

    2006-10-15

    Gold nanoshells are concentric spherical constructs that possess highly desirable optical responses in the near infrared. Gold nanoshells consist of a thin outer gold shell and a silica core and can be used for both diagnostic and therapeutic purposes by tuning the optical response through changing the core-shell ratio as well as the overall size. Although optical properties of gold nanoshells have already been well documented, the reflectance characteristics are not well understood and have not yet been elucidated by experimental measurements. Yet, in order to use gold nanoshells as an optical contrast agent for scattering-based optical methods such as reflectance spectroscopy, it is critical to characterize the reflectance behavior. With this in mind, we used a fiber-optic-based spectrometer to measure diffuse reflectance of gold nanoshell suspensions from 500 nm to 900 nm. Experimental results show that gold nanoshells cause a significant increase in the measured reflectance. Spectral features associated with scattering from large angles ({approx}180 deg.) were observed at low nanoshell concentrations. Monte Carlo modeling of gold nanoshells reflectance demonstrated the efficacy of using such methods to predict diffuse reflectance. Our studies suggest that gold nanoshells are an excellent candidate as optical contrast agents and that Monte Carlo methods are a useful tool for optimizing nanoshells best suited for scattering-based optical methods.

  2. Reflectance spectroscopy of gold nanoshells: computational predictions and experimental measurements

    Science.gov (United States)

    Lin, Alex W. H.; Lewinski, Nastassja A.; Lee, Min-Ho; Drezek, Rebekah A.

    2006-10-01

    Gold nanoshells are concentric spherical constructs that possess highly desirable optical responses in the near infrared. Gold nanoshells consist of a thin outer gold shell and a silica core and can be used for both diagnostic and therapeutic purposes by tuning the optical response through changing the core-shell ratio as well as the overall size. Although optical properties of gold nanoshells have already been well documented, the reflectance characteristics are not well understood and have not yet been elucidated by experimental measurements. Yet, in order to use gold nanoshells as an optical contrast agent for scattering-based optical methods such as reflectance spectroscopy, it is critical to characterize the reflectance behavior. With this in mind, we used a fiber-optic-based spectrometer to measure diffuse reflectance of gold nanoshell suspensions from 500 nm to 900 nm. Experimental results show that gold nanoshells cause a significant increase in the measured reflectance. Spectral features associated with scattering from large angles ( 180°) were observed at low nanoshell concentrations. Monte Carlo modeling of gold nanoshells reflectance demonstrated the efficacy of using such methods to predict diffuse reflectance. Our studies suggest that gold nanoshells are an excellent candidate as optical contrast agents and that Monte Carlo methods are a useful tool for optimizing nanoshells best suited for scattering-based optical methods.

  3. Introduction to experimental infrared spectroscopy fundamentals and practical methods

    CERN Document Server

    Tasumi, Mitsuo; Ochiai, Shukichi

    2014-01-01

    Infrared spectroscopy is generally understood to mean the science of spectra relating to infrared radiation, namely electromagnetic waves, in the wavelength region occurring intermediately between visible light and microwaves. Measurements of infrared spectra have been providing useful information, for a variety of scientific research and industrial studies, for over half a century; this is set to continue in the foreseeable future. Introduction to Experimental Infrared Spectroscopy is intended to be a handy guide for those who have no, or limited, experience in infrared spectroscopi

  4. Measuring cloud thermodynamic phase with shortwave infrared imaging spectroscopy

    Science.gov (United States)

    Thompson, David R.; McCubbin, Ian; Gao, Bo Cai; Green, Robert O.; Matthews, Alyssa A.; Mei, Fan; Meyer, Kerry G.; Platnick, Steven; Schmid, Beat; Tomlinson, Jason; Wilcox, Eric

    2016-08-01

    Shortwave Infrared imaging spectroscopy enables accurate remote mapping of cloud thermodynamic phase at high spatial resolution. We describe a measurement strategy to exploit signatures of liquid and ice absorption in cloud top apparent reflectance spectra from 1.4 to 1.8 μm. This signal is generally insensitive to confounding factors such as solar angles, view angles, and surface albedo. We first evaluate the approach in simulation and then apply it to airborne data acquired in the Calwater-2/ACAPEX campaign of Winter 2015. Here NASA's "Classic" Airborne Visible Infrared Imaging Spectrometer (AVIRIS-C) remotely observed diverse cloud formations while the U.S. Department of Energy ARM Aerial Facility G-1 aircraft measured cloud integral and microphysical properties in situ. The coincident measurements demonstrate good separation of the thermodynamic phases for relatively homogeneous clouds.

  5. Measuring cloud thermodynamic phase with shortwave infrared imaging spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, David R. [Jet Propulsion Laboratory, California Institute of Technology, Pasadena California USA; McCubbin, Ian [Jet Propulsion Laboratory, California Institute of Technology, Pasadena California USA; Desert Research Institute, Reno Nevada USA; Gao, Bo Cai [Naval Research Laboratory, Washington District of Columbia USA; Green, Robert O. [Jet Propulsion Laboratory, California Institute of Technology, Pasadena California USA; Matthews, Alyssa A. [Pacific Northwest National Laboratory, Richland Washington USA; Mei, Fan [Pacific Northwest National Laboratory, Richland Washington USA; Meyer, Kerry G. [Goddard Earth Science Technology and Research, Universities Space Research Association, Columbia Maryland USA; NASA Goddard Space Flight Center, Greenland Maryland USA; Platnick, Steven [NASA Goddard Space Flight Center, Greenland Maryland USA; Schmid, Beat [Pacific Northwest National Laboratory, Richland Washington USA; Tomlinson, Jason [Pacific Northwest National Laboratory, Richland Washington USA; Wilcox, Eric [Desert Research Institute, Reno Nevada USA

    2016-08-12

    Shortwave Infrared imaging spectroscopy enables accurate remote mapping of cloud thermodynamic phase at high spatial resolution. We describe a measurement strategy to exploit signatures of liquid and ice absorption in cloud top apparent reflectance spectra from 1.4 to 1.8 μm. This signal is generally insensitive to confounding factors such as solar angles, view angles, and surface albedo. We first evaluate the approach in simulation and then apply it to airborne data acquired in the Calwater-2/ACAPEX campaign of Winter 2015. Here NASA’s “Classic” Airborne Visible Infrared Imaging Spectrometer (AVIRIS-C) remotely observed diverse cloud formations while the U.S. Department of Energy ARM Aerial Facility G-1 aircraft measured cloud integral and microphysical properties in situ. Finally, the coincident measurements demonstrate good separation of the thermodynamic phases for relatively homogeneous clouds.

  6. A comparison of the prediction of apparent metabolites energy content of starchy grains and cereal by-products for poultry from its chemical components, in vitro analysis or near-infrared reflectance spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Losada, B.; Garcia-Rebollar, P.; Cachaldora, P.; Alvarez, C.; Mendez, J.; Blas, C. de

    2009-07-01

    Regression models including chemical composition, in vitro digestibility and near infrared reflectance spectroscopy (NIRS) were compared in order to predict the energy value of several feed ingredients for poultry. The nitrogen-corrected apparent metabolisable energy content (AMEn) in cockerels and its proportion on total gross energy (AMEn/GE) were determined in 94 batches from six starchy grains and six cereal byproducts. Two preliminary trials were also designed to adapt in vitro methods for prediction of in vivo energy values for poultry. Mean concentrations of AMEn of the ingredient studied ranged from 2,464 to 3,595 kcal kg{sup -}1 DM, and those of AMEn/GE from 53.7 to 80.0%. The most precise model of prediction of AMEn and AMEn/GE values was that based on NIRS equations (R2cv = 0.823 and 0.861, respectively). The best single chemical predictor of these energy values was the neutral detergent fibre concentration (R{sup 2} = 0.616 and 0.736, respectively). Further inclusion of ether extract and ash contents in the AMEn model and those of starch and ether extract in the AMEn/GE model allowed increasing coefficients of determination up to 0.791 and 0.839, respectively. A model including linear and quadratic effects of in vitro organic matter digestibility (IVOMd) provided a similar prediction of AMEn/GE values (R{sup 2} 0.833). However the prediction of AMEn from IVOMd was worse (R{sup 2} = 0.62), as variations among batches of GE concentration (from 4,225 to 5,896 kcal kg{sup -}1 DM) were little related to in vitro digestibility values. Additional key words: cockerels, energy content, energy utilization, NIRS, prediction models. (Author) 36 refs.

  7. Quick determination of water in Tianma capsule of differentpharmaceutical factories by near infrared reflectance spectroscopy%近红外光谱法测定不同厂家天麻胶囊中的水分

    Institute of Scientific and Technical Information of China (English)

    李秀明; 邓艳梅; 王巍; 刘新兰

    2012-01-01

    Objective To establish a method for quick determination of water content in Tianma capsule of different pharmaceutical factories by near infrared reflectance ( NIR ) spectroscopy. Methods Tianma capsule was used as test samples, and the content of water was analyzed by NIR spectra. The OPUS software was used to establish the calibration model for water content. Data of the confirmation sample was similar. Results It was a quick and accurate analysis method for determination of the water contents in Tianma capsule. The relative errors was 0.03% ~2.70%. Conclusion The established method is a rapid and simple way with good accuracy and reproduc-ibility for the determination of water content, and it is also a non-destructive assay. The method can be used in drug administration and supervision for quick determination of water content in Tianma capsule.%目的 应用近红外光谱技术建立天麻胶囊中水分定量快速测定的检测方法.方法 通过对天麻胶囊的近红外光谱应用OPUS 软件进行分析处理,建立水分定量测定模块,验证样品的数据基本符合.结果该方法能准确、快速测定天麻胶囊的水分,相对误差小于3%.结论 该方法简便,快速,准确,重现性好,且不破坏样品,能应用于药品监督工作中对药品中水分的快速检测.

  8. Visualizing Infrared (IR) Spectroscopy with Computer Animation

    Science.gov (United States)

    Abrams, Charles B.; Fine, Leonard W.

    1996-01-01

    IR Tutor, an interactive, animated infrared (IR) spectroscopy tutorial has been developed for Macintosh and IBM-compatible computers. Using unique color animation, complicated vibrational modes can be introduced to beginning students. Rules governing the appearance of IR absorption bands become obvious because the vibrational modes can be visualized. Each peak in the IR spectrum is highlighted, and the animation of the corresponding normal mode can be shown. Students can study each spectrum stepwise, or click on any individual peak to see its assignment. Important regions of each spectrum can be expanded and spectra can be overlaid for comparison. An introduction to the theory of IR spectroscopy is included, making the program a complete instructional package. Our own success in using this software for teaching and research in both academic and industrial environments will be described. IR Tutor consists of three sections: (1) The 'Introduction' is a review of basic principles of spectroscopy. (2) 'Theory' begins with the classical model of a simple diatomic molecule and is expanded to include larger molecules by introducing normal modes and group frequencies. (3) 'Interpretation' is the heart of the tutorial. Thirteen IR spectra are analyzed in detail, covering the most important functional groups. This section features color animation of each normal mode, full interactivity, overlay of related spectra, and expansion of important regions. This section can also be used as a reference.

  9. Triggered infrared spectroscopy for investigating metalloprotein chemistry.

    Science.gov (United States)

    Vincent, Kylie A

    2010-08-13

    Recent developments in infrared (IR) spectroscopic time resolution, sensitivity and sample manipulation make this technique a powerful addition to the suite of complementary approaches for the study of time-resolved chemistry at metal centres within proteins. Application of IR spectroscopy to proteins has often targeted the amide bands as probes for gross structural change. This article focuses on the possibilities arising from recent IR technical developments for studies that monitor localized vibrational oscillators in proteins--native or exogenous ligands such as NO, CO, SCN(-) or CN(-), or genetically or chemically introduced probes with IR-active vibrations. These report on the electronic and coordination state of metals, the kinetics, intermediates and reaction pathways of ligand release, hydrogen-bonding interactions between the protein and IR probe, and the electrostatic character of sites in a protein. Metalloprotein reactions can be triggered by light/dark transitions, an electrochemical step, a change in solute composition or equilibration with a new gas atmosphere, and spectra can be obtained over a range of time domains as far as the sub-picosecond level. We can expect to see IR spectroscopy exploited, alongside other spectroscopies, and crystallography, to elucidate reactions of a wide range of metalloprotein chemistry with relevance to cell metabolism, health and energy catalysis.

  10. Predicting rapeseed oil content with near-infrared spectroscopy

    Directory of Open Access Journals (Sweden)

    Roberta Rossato

    2013-12-01

    Full Text Available The objective of this work was to establish a calibration equation and to estimate the efficiency of near-infrared reflectance (NIR spectroscopy for evaluating rapeseed oil content in Southern Brazil. Spectral data from 124 half-sib families were correlated with oil contents determined by the chemical method. The accuracy of the equation was verified by coefficient of determination (R² of 0.92, error of calibration (SEC of 0.78, and error of performance (SEP of 1.22. The oil content of ten genotypes, which were not included in the calibration with NIR, was similar to the one obtained by the standard chemical method. NIR spectroscopy is adequate to differentiate oil content of rapeseed genotypes.

  11. [Study on the Tibetan medicine Swertia mussotii Franch and its extracts by Fourier transform infrared spectroscopy].

    Science.gov (United States)

    Yang, Hong-Xia; Ma, Fang; Du, Yu-Zhi; Sun, Su-Qin; Wei, Li-Xin

    2014-11-01

    The objective of the present study is to research the herb of Swertia mussotii Franch and its different extracts by tristep infrared spectroscopy. The main constitute of Swertia mussotii Franch-gentiamarin, which is also the higher content constitute, was selected as the control components to analyze the infrared spectroscopy and second derivative infrared spectroscopy of different extracts of Swertia mussotii Franch, at the same time, the different concentration of ethanol extracts were also analyzed by two-dimensional correlation spectroscopy (2D-COS). The results indicated that the intensity of 1 611 and 1 075 cm(-1) of gentiamarin, which are its two main absorptions in the infrared spectra, has the positive correlation with the content change in different extracts. The infrared spectroscopy of extracts are similar if the polarity of extract solvents is close; with the decreases in solution polarity, the intensity of 2 853, 1 733, 1 464, 1 277 and 1 161 cm(-1) in infrared spectroscopy of different extracts is increased, the content of esters and the extraction percentage terpenoid compounds are also increased; the different concentration of ethanol extracts has obviously difference when they are analyzed by two-dimensional correlation spectroscopy (2D-COS). The positive correlation between the intensity of absorptions and the content of the gentiamarin indicates that the infrared spectroscopy can reflect the content change in constitute; the similar and the change trend of the different concentrations of ethanol extract infrared spectroscopy approve the scientificalness of decoction of traditional medicine; infrared spectroscopy that used in the research can be used as an accurate, rapid and effective method in the pharmacological activity tests of transitional herbal Swertia mussotii F. and it's different extracts, even in the research on the tibetan medicine.

  12. Adsorbate Azimuthal Orientation from Reflectance Anisotropy Spectroscopy

    Science.gov (United States)

    Frederick, B. G.; Power, J. R.; Cole, R. J.; Perry, C. C.; Chen, Q.; Haq, S.; Bertrams, Th.; Richardson, N. V.; Weightman, P.

    1998-05-01

    We have determined the azimuthal orientation of an adsorbate on a metal surface from an intramolecular-transition-derived feature in reflectance anisotropy spectroscopy (RAS). Adsorption of 9-anthracene carboxylic acid onto p\\(2×1\\)O/Cu110 led to an ordered structure with a strong (2%), derivativelike feature at 4.5 eV. Fresnel theory predicts the measured intensity, functional behavior, and sense of the RAS signal for the molecule aligned along [110]. IR measurements confirm that the molecular plane is perpendicular to the surface and STM measurements support the azimuthal orientation. We reassign the sense of the clean Cu(110) surface RA spectrum.

  13. Analysis of remote reflection spectroscopy to monitor plant health.

    Science.gov (United States)

    Woodhouse, R; Heeb, M; Berry, W; Hoshizaki, T; Wood, M

    1994-11-01

    Remote non-contact reflection spectroscopy is examined as a method for detecting stress in Controlled Ecological Life Support System CELSS type crops. Lettuce (Lactuca [correction of Latuca] Sativa L. cv. Waldmans Green) and wheat (Triticum Aestivum L. cv. Yecora Rojo) were grown hydroponically. Copper and zinc treatments provided toxic conditions. Nitrogen, phosphorous, and potassium treatments were used for deficiency conditions. Water stress was also induced in test plants. Reflectance spectra were obtained in the visible and near infrared (400nm to 2600nm) wavebands. Numerous effects of stress conditions can be observed in the collected spectra and this technique appears to have promise as a remote monitor of plant health, but significant research remains to be conducted to realize the promise.

  14. Analysis of remote reflection spectroscopy to monitor plant health

    Science.gov (United States)

    Woodhouse, R.; Heeb, M.; Berry, W.; Hoshizaki, T.; Wood, M.

    1994-11-01

    Remote non-contact reflection spectroscopy is examined as a method for detecting stress in Controlled Ecological Life Support System CELSS type crops. Lettuce (Latuca Sativa L. cv. Waldmans Green) and wheat (Triticum Aestivum L. cv. Yecora Rojo) were grown hydroponically. Copper and zinc treatments provided toxic conditions. Nitrogen, phosphorous, and potassium treatments were used for deficiency conditions. Water stress was also induced in test plants. Reflectance spectra were obtained in the visible and near infrared (400nm to 2600nm) wavebands. Numerous effects of stress conditions can be observed in the collected spectra and this technique appears to have promise as a remote monitor of plant health, but significant research remains to be conducted to realize the promise.

  15. Infrared spectroscopy of different phosphates structures.

    Science.gov (United States)

    Jastrzębski, W; Sitarz, M; Rokita, M; Bułat, K

    2011-08-15

    Infrared (IR) spectroscopic studies of mineral and synthetic phosphates have been presented. The interpretation of the spectra has been preceded by the isolated [PO(4)](3-) tetrahedron spectra analyse. The K(3)PO(4) saturated aqueous solution was measured in the special cell for liquids. The obtained IR results have been compared with the theoretical number of IR-active modes. The number and positions of the bands due to P-O vibrations have been established. The phase composition of the phosphates has been determined using XRD and IR spectroscopy methods. The influence of non-tetrahedral cations on the shape of the spectra and the positions of bands has been analysed and the crystalline field splitting effect has been discussed.

  16. Buccal microbiology analyzed by infrared spectroscopy

    Science.gov (United States)

    de Abreu, Geraldo Magno Alves; da Silva, Gislene Rodrigues; Khouri, Sônia; Favero, Priscila Pereira; Raniero, Leandro; Martin, Airton Abrahão

    2012-01-01

    Rapid microbiological identification and characterization are very important in dentistry and medicine. In addition to dental diseases, pathogens are directly linked to cases of endocarditis, premature delivery, low birth weight, and loss of organ transplants. Fourier Transform Infrared Spectroscopy (FTIR) was used to analyze oral pathogens Aggregatibacter actinomycetemcomitans ATCC 29523, Aggregatibacter actinomycetemcomitans-JP2, and Aggregatibacter actinomycetemcomitans which was clinically isolated from the human blood-CI. Significant spectra differences were found among each organism allowing the identification and characterization of each bacterial species. Vibrational modes in the regions of 3500-2800 cm-1, the 1484-1420 cm-1, and 1000-750 cm-1 were used in this differentiation. The identification and classification of each strain were performed by cluster analysis achieving 100% separation of strains. This study demonstrated that FTIR can be used to decrease the identification time, compared to the traditional methods, of fastidious buccal microorganisms associated with the etiology of the manifestation of periodontitis.

  17. Infrared and THz spectroscopy of nanostructured dielectrics

    Directory of Open Access Journals (Sweden)

    Jan Petzelt

    2009-09-01

    Full Text Available Results achieved using the infrared/THz spectroscopy of various inhomogeneous dielectrics in the Department of Dielectrics, Institute of Physics, Prague, during the last decade are briefly reviewed. The discussion concerns high-permittivity ceramics with inevitable low-permittivity dead layers along the grain boundaries, relaxor ferroelectrics with highly anisotropic polar nano-regions, classical matrix-type composites, core-shell composites, filled nanoporous glasses, polycrystalline and epitaxial thin films, heterostructures and superlattices on dielectric substrates. The analysis using models based on the effective medium approach is discussed. The importance of depolarizing field and of the percolation of components on the effective ac dielectric response and the excitations contributing to it are emphasized.

  18. Optical & Infrared Spectroscopy of Transiting Exoplanets

    Science.gov (United States)

    Griffith, C. A.; Tinetti, G.

    2010-10-01

    Two types of spectra can be measured from transiting extrasolar planets. The primary eclipse provides a transmission spectra of the exoplanet's limb as the planet passes in front of the star. These data probe the gas and particle composition of the atmosphere, as well as the atmospheric scale height. The secondary eclipse measures the emission of mainly the planet's dayside atmosphere from the planet plus star's emission minus the emission of star alone, when it eclipses the planet. These data probe the temperature and composition structure of the exoplanet. Only in the past 3 years, have infrared transmission and emission spectroscopy revealed the presence of the primary carbon and oxygen species (CH4, CO2, CO, and H2O). Efforts to constrain the abundances of these molecules are hindered by degenerate effects of the temperature and composition in the emission spectra. Transmission spectra, while less sensitive to the atmospheric temperatures, are difficult to interpret because the composition derived depends delicately on the assumed radius at a specified pressure level. This talk will discuss the correlations in the degenerate solutions that result from the radiative transfer analyses of both emission and transmission spectroscopy. The physical implications of these correlations are assessed in order to determine the temperature and composition structure of extrasolar planets, and their significance with respect to the exoplanet's chemistry and dynamics.

  19. Nonlinear infrared spectroscopy free from spectral selection

    Science.gov (United States)

    Paterova, Anna; Lung, Shaun; Kalashnikov, Dmitry A.; Krivitsky, Leonid A.

    2017-02-01

    Infrared (IR) spectroscopy is an indispensable tool for many practical applications including material analysis and sensing. Existing IR spectroscopy techniques face challenges related to the inferior performance and the high cost of IR-grade components. Here, we develop a new method, which allows studying properties of materials in the IR range using only visible light optics and detectors. It is based on the nonlinear interference of entangled photons, generated via Spontaneous Parametric Down Conversion (SPDC). In our interferometer, the phase of the signal photon in the visible range depends on the phase of an entangled IR photon. When the IR photon is traveling through the media, its properties can be found from observations of the visible photon. We directly acquire the SPDC signal with a visible range CCD camera and use a numerical algorithm to infer the absorption coefficient and the refraction index of the sample in the IR range. Our method does not require the use of a spectrometer and a slit, thus it allows achieving higher signal-to-noise ratio than the earlier developed method.

  20. Nonlinear infrared spectroscopy free from spectral selection

    CERN Document Server

    Paterova, Anna; Kalashnikov, Dmitry; Krivitsky, Leonid

    2016-01-01

    Infrared (IR) spectroscopy is an indispensable tool for many practical applications including material analysis and sensing. Existing IR spectroscopy techniques face challenges related to the inferior performance and the high cost of IR-grade components. Here, we develop a new method, which allows studying properties of materials in the IR range using only visible light optics and detectors. It is based on the nonlinear interference of entangled photons, generated via Spontaneous Parametric Down Conversion (SPDC). In our interferometer, the phase of the signal photon in the visible range depends on the phase of an entangled IR photon. When the IR photon is traveling through the media, its properties can be found from observations of the visible photon. We directly acquire the SPDC signal with a visible range CCD camera and use a numerical algorithm to infer the absorption coefficient and the refraction index of the sample in the IR range. Our method does not require the use of a spectrometer and a slit, thus ...

  1. Advances in Composition Analysis of Sediments Using Near-infrared Diffuse Reflection Spectroscopy%近红外漫反射光谱在沉积物化学成分分析中的研究进展

    Institute of Scientific and Technical Information of China (English)

    尚文郁; 孙青; 凌媛; 谢曼曼; 岑况

    2012-01-01

    The contents of organic matter, related elements and heavy metals in sediments are the basis for the study of paleoenvironment and ecological environment evaluation. The near-infrared ( NIR) diffuse reflection spectroscopy technique is a simple, rapid, and low cost method to determine the components in sediments. In this article we overview the standard procedure for sampling, the method of sample preparation and mathematical modelling for the chemical composition analysis in sediments. Furthermore, we introduce the selection of modelling, spectrum pretreatment and regression analysis to improve the accuracy of the quantitative analysis for a near-infrared spectrum model. The NIR diffuse reflection technique has been advocated to measure the contents of total organic carbon, total nitrogen, total phosphorus, biogenic silica, heavy metals etc. However, there is still plenty of work to be done since the application in sediments is not well established. At present, further study need to be carried out for the mechanism of measuring error in sediments. Properly chosen sample collection after suitable spectrum-pretreatment with optimization of mathematical models should improve the precision and accuracy of measurements.%沉积物中有机质及相关元素含量、重金属含量等是研究环境污染和古环境的依据.利用近红外漫反射光谱测定沉积物中的化学成分,方法简便、快捷、价廉.本文概述了近红外漫反射光谱测定沉积物中化学成分的基本流程、样品制备及建模方法,介绍了如何通过选择建模样品、利用光谱预处理及回归分析等方法提高近红外光谱模型的定量能力,综述了近红外漫反射光谱分析沉积物中的有机碳、总氮、总磷、生物硅、重金属含量等方法.但是利用近红外光谱分析沉积物中的化学成分研究起步较晚,仍存在很多问题,有必要深入探讨近红外光谱分析沉积物的化学成分时产生误差的机理,进

  2. Indirect absorption spectroscopy using quantum cascade lasers: mid-infrared refractometry and photothermal spectroscopy.

    Science.gov (United States)

    Pfeifer, Marcel; Ruf, Alexander; Fischer, Peer

    2013-11-04

    We record vibrational spectra with two indirect schemes that depend on the real part of the index of refraction: mid-infrared refractometry and photothermal spectroscopy. In the former, a quantum cascade laser (QCL) spot is imaged to determine the angles of total internal reflection, which yields the absorption line via a beam profile analysis. In the photothermal measurements, a tunable QCL excites vibrational resonances of a molecular monolayer, which heats the surrounding medium and changes its refractive index. This is observed with a probe laser in the visible. Sub-monolayer sensitivities are demonstrated.

  3. Assessing the effect of salinity on the oil quality parameters of Indian mustard (Brassica juncea L. Czern & Coss using Fourier Transform Near-Infrared Reflectance (FT-NIR spectroscopy

    Directory of Open Access Journals (Sweden)

    Singh, J.

    2014-03-01

    Full Text Available Calibration models were developed for Fourier Transform Near Infrared Reflectance spectroscopy using PLS method and coefficients of determination (r2 for oil, protein, erucic acid and crude fiber contents were estimated 0.907, 0.922, 0.902, 0.903, respectively. Effects of the salinity on these traits were studied under normal and saline environments in the field (ECe 10.7dS·m-1 and nethouse using saline irrigation levels (ECiw 0, 9, 12, 15, 18 dS/m during 2011–12 and 2012–13. At higher salinity; oil, protein and crude fiber contents decreased by 7.27, 14.78, 34.25% and 5.78, 29.31, 20.45% in nethouse and field conditions respectively, whereas erucic acid content increased by 72.43 and 12.20%. Thus, FT-NIRS may be useful for quick and nondestructive estimations of oil quality parameters in Indian mustard.Se han desarrollado modelos de calibración, con espectroscopía de reflectancia en el infrarrojo cercano, mediante transformada de Fourier utilizando el método PLS; los coeficientes de determinación (r2 para el aceite, proteína, ácido erúcico y contenidos de fibra bruta se estimaron en: 0,907, 0,922, 0,902, 0,903, respectivamente. Se ha estudiado durante 2011–12 y 2012–13 el efecto de la salinidad sobre las características estudiadas, en entornos normales y salinos en el campo (ECe 10.7dS·m-1 y en condiciones controladas bajo irrigación salina (ECiw 0, 9, 12, 15 y 18 dSm-1. Con altos niveles de salinidad los contenidos de aceite, proteína y fibra cruda se redujeron a 7,27, 14,78, 34,25 % and 5,78, 29,31, 20,45 % en el estudio controlado y en condiciones de campo respectivamente, mientras que el contenido de ácido erúcico incrementó a 72,43 y 12,20 %. Por lo tanto, FT-NIRS puede ser de gran utilidad para las estimaciones rápidas y no destructivas de los parámetros de calidad del aceite de mostaza de la India.

  4. Structural analysis of HS(CD(2))(12)(O-CH(2)-CH(2))(6)OCH(3) monolayers on gold by means of polarization modulation infrared reflection absorption spectroscopy. progress of the reaction with bromine.

    Science.gov (United States)

    Brand, Izabella; Nullmeier, Martina; Klüner, Thorsten; Jogireddy, Rajamalleswaramma; Christoffers, Jens; Wittstock, Gunther

    2010-01-05

    A self-assembled monolayer (SAM) on gold was formed with specifically perdeuterated hexaethylene glycol-terminated alkanethiol HS(CD(2))(12)(O-CH(2)-CH(2))(6)OCH(3) (D-OEG). The structure of the d-alkane and the oligoethylene glycol (OEG) parts of the molecule in a SAM was studied by means of polarization modulation infrared reflection absorption spectroscopy. The D-OEG monolayers are highly ordered and exist in a crystalline phase. The d-alkane chain adopts an all-trans conformation. Both, the d-alkane chain and long axis of the OEG part make an angle of 26.0 degrees +/- 1.5 degrees with respect to the surface normal, a value characteristic for the tilt of solid n-alkane thiols in the SAMs on Au. The positions of nu(as)(COC) and CH(2) wagging and rocking modes indicate a helical arrangement of the OEG chains. The D-OEG SAMs were exposed to 25 muM Br(2) in two ways: (i) by immersion into the Br(2) solution and (ii) in the galvanic cell Au|D-OEG SAM|25 muM Br(2) + 0.1 M Na(2)SO(4)|| 50 muM KBr + 0.1 M Na(2)SO(4)|Au. In the galvanic cell, the oxidant (Br(2)) is scavenged by a heterogeneous electron transfer reaction, slowing the reaction of D-OEG with Br(2). The slow progress of the reaction with Br(2) allowed us to draw conclusions about molecular rearrangements taking place during this reaction. The reaction with Br(2) starts on boundaries and/or defects present in the SAM. First, at the defect place, the alpha-C atom of the OEG chain reacts with Br(2) and the OEG part of the molecule is removed from the monolayer. In consequence an increase in disorder in the OEG part of the SAM is observed. The same mechanism of the reaction with Br(2) is applied for the d-dodecane alkanethiol part of the molecule. This reaction is slow, thus the order and the tilt of the hydrocarbon chain changes only a little during the reaction time.

  5. Optical Reflection Spectroscopy of GEO Objects

    Science.gov (United States)

    Seitzer, Patrick; Cardona, Tammaso; Lederer, Susan M.; Cowardin, Heather; Abercromby, Kira J.; Barker, Edwin S.; Bedard, Donald

    2013-01-01

    We report on optical reflection spectroscopy of geosynchronous (GEO) objects in the US Space Surveillance Network (SSN) catalog. These observations were obtained using imaging spectrographs on the 6.5-m Magellan telescopes at the Las Campanas Observatory in Chile. Our goal is to determine the composition of these objects by comparing these spectral observations with ground-based laboratory measurements of spacecraft materials. The observations are all low resolution (1 nm after smoothing) obtained through a 5 arcsecond wide slit and using a grism as the dispersing element. The spectral range covered was from 450 nm to 800 nm. All spectra were flux calibrated using observations of standard stars with the exact same instrumental setup. An effort was made to obtain all observations within a limited range of topocentric phase angle, although the solar incident angle is unknown due to the lack of any knowledge of the attitude of the observed surface at the time of observation.

  6. Infrared spectroscopy as a screening technique for colitis

    Science.gov (United States)

    Titus, Jitto; Ghimire, Hemendra; Viennois, Emilie; Merlin, Didier; Perera, A. G. Unil

    2017-05-01

    There remains a great need for diagnosis of inflammatory bowel disease (IBD), for which the current technique, colonoscopy, is not cost-effective and presents a non-negligible risk for complications. Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) spectroscopy is a new screening technique to evaluate colitis. Comparing infrared spectra of sera to study the differences between them can prove challenging due to the complexity of its biological constituents giving rise to a plethora of vibrational modes. Overcoming these inherent infrared spectral analysis difficulties involving highly overlapping absorbance peaks and the analysis of the data by curve fitting to improve the resolution is discussed. The proposed technique uses colitic and normal wild type mice dried serum to obtain ATR/FTIR spectra to effectively differentiate colitic mice from normal mice. Using this method, Amide I group frequency (specifically, alpha helix to beta sheet ratio of the protein secondary structure) was identified as disease associated spectral signature in addition to the previously reported glucose and mannose signatures in sera of chronic and acute mice models of colitis. Hence, this technique will be able to identify changes in the sera due to various diseases.

  7. Novel Techniques for Enhanced Reflectivity Infrared Mirrors.

    Science.gov (United States)

    1983-07-01

    photodissociation display good reflectivity. Chemical vapor deposition of ZnSe layers has been used to explore the crystalline structures possible with different substrates and growth parameters. (Author)

  8. 利用可见光近红外的尾矿区农田土壤Cu含量反演%Inversion model for copper content in farmland of tailing area based on visible-near infrared reflectance spectroscopy

    Institute of Scientific and Technical Information of China (English)

    吕杰; 郝宁燕; 崔晓临

    2015-01-01

    Heavy metal pollution exists in many mining sites, and heavy metal in soils poses a great potential threat to the environment and human health. Therefore, it is urgent to estimate heavy metals in farmland in tailing areas of mining sites. The goal of this research was to estimate copper content in farmland of a tailing area based on visible-near infrared reflectance spectroscopy. This research took Jinduicheng mine tailings in Shaanxi as the study area. A total number of 288 soil samples were collected at the mining areas. The soil samples were divided into two groups, a training/calibration set (n=252) and an external validation set (n=36) for the Cu estimation model. The soil samples were air dried and passed through a 2 mm sieve. The Cu concentrations in soil were determined through chemical analysis in the laboratory by graphite furnace atomic absorption spectrometry (GB/T17141-1997). The visible-near infrared reflectance spectral measurements of soil Cu concentration were collected using an ASD field spectrometer for the solar reflective wavelengths (350-2500 nm) in the laboratory. The 8 angle probe was used, the distance from the contact probe to the surface of soil samples was set to 1.35 m in order to get the soil spectral in the range of 1 m2, and each soil sample was achieved 10 spectral measurements. The original reflectance was transformed with a db6 wavelet analysis. The Isomap (Isometrio Mapping) and LLE (Locally Linear Embedding) manifold learning methods were applied to the hyperspectral data of soil for dimension reduction, parameter ofk andd was 10 to 50 and 8–15, respectively. Copper concentration in the mine tailing soil was estimated by the method of random forests. The estimated results were compared with the original hyperspectral data and the dimension reduction spectral data. The results showed that the spectral characteristics of the most important values were at the wavelength of 475 802, and 868 nm. The estimation model had a better

  9. Infrared Spectroscopy of Hydrogen in Fullerite and MOF-5 Hosts

    Science.gov (United States)

    Fitzgerald, Stephen; Churchill, Hugh; Korngut, Phil; Simmons, Christie; Strangas, Yorgos

    2006-03-01

    We present a novel use of diffuse reflectance infrared spectroscopy to study the quantum dynamics of hydrogen molecules trapped within a host material. This technique is particularly useful for the study of hydrogen storage materials since it provides detailed information about the intermolecular potential at the binding site. Because H2 has no intrinsic infrared activity any observed features arise solely through interaction with the host material and as such are very sensitive to the symmetry of the binding site. The drawback is that the induced spectra are quite weak. However, a technique based on diffuse reflectance has been shown to produce a sufficiently large signal [1]. We have now constructed a cryogenic system that allows spectra to be obtained in this manner at pressures as high as 100 atm. and at temperatures as low as 10 K. Data will be presented for H2 in both C60 and MOF-5 showing a series of absorption features arising from the quantized vibrational, rotational, and translational motion of the trapped H2. At the lowest temperature these peaks become quite sharp, FWHM less than 1 cm-1, with a detailed fine structure arising from the H2 host interactions. 1. S. A. FitzGerald et al., Phys. Rev. B 65, 140302. (2002)

  10. Reflectance spectroscopy of organic compounds: 1. Alkanes

    Science.gov (United States)

    Clark, R.N.; Curchin, J.M.; Hoefen, T.M.; Swayze, G.A.

    2009-01-01

    Reflectance spectra of the organic compounds comprising the alkane series are presented from the ultraviolet to midinfrared, 0.35 to 15.5 /??m. Alkanes are hydrocarbon molecules containing only single carbon-carbon bonds, and are found naturally on the Earth and in the atmospheres of the giant planets and Saturn's moon, Titan. This paper presents the spectral properties of the alkanes as the first in a series of papers to build a spectral database of organic compounds for use in remote sensing studies. Applications range from mapping the environment on the Earth, to the search for organic molecules and life in the solar system and throughout the. universe. We show that the spectral reflectance properties of organic compounds are rich, with major diagnostic spectral features throughout the spectral range studied. Little to no spectral change was observed as a function of temperature and only small shifts and changes in the width of absorption bands were observed between liquids and solids, making remote detection of spectral properties throughout the solar system simpler. Some high molecular weight organic compounds contain single-bonded carbon chains and have spectra similar to alkanes even ' when they fall into other families. Small spectral differences are often present allowing discrimination among some compounds, further illustrating the need to catalog spectral properties for accurate remote sensing identification with spectroscopy.

  11. Probing brain oxygenation with near infrared spectroscopy

    CERN Document Server

    Gersten, Alexander; Raz, Amir; Fried, Robert

    2011-01-01

    The fundamentals of near infrared spectroscopy (NIRS) are reviewed. This technique allows to measure the oxygenation of the brain tissue. The particular problems involved in detecting regional brain oxygenation (rSO2) are discussed. The dominant chromophore (light absorber) in tissue is water. Only in the NIR light region of 650-1000 nm, the overall absorption is sufficiently low, and the NIR light can be detected across a thick layer of tissues, among them the skin, the scull and the brain. In this region, there are many absorbing light chromophores, but only three are important as far as the oxygenation is concerned. They are the hemoglobin (HbO2), the deoxy-hemoglobin (Hb) and cytochrome oxidase (CtOx). In the last 20 years there was an enormous growth in the instrumentation and applications of NIRS. . The devices that were used in our experiments were : Somanetics's INVOS Brain Oximeter (IBO) and Toomim's HEG spectrophotometer. The performances of both devices were compared including their merits and draw...

  12. Bioprocess monitoring using near-infrared spectroscopy.

    Science.gov (United States)

    Suehara, Ken-ichiro; Yano, Takuo

    2004-01-01

    Near-infrared spectroscopy (NIR) is a nondestructive analytical technique that has been used for simultaneous prediction of the concentrations of several substrates, products and constructs in mixtures sampled from fermentation processes. In this chapter, we discuss applications of NIR for the monitoring of bioprocesses involving rice vinegar, compost, glycolipid, L-glutamic acid, lactic acid fermentation, mushroom cultivation, and Koji production. This includes detailed discussion of applications of NIR to process management of rice vinegar fermentation and compost fermentation. In the present study, absorbance at wavelengths between 400 and 2500 nm was measured at 2 nm intervals. To obtain calibration equations, multiple linear regression (MLR) was performed on NIR spectral data and conventional analysis values of a calibration sample set. To validate these calibration equations, they were used to calculate concentrations of a prediction sample set, which were then compared with concentrations measured by conventional methods. There was excellent agreement between the results of the conventional method and those of the NIR method, when both were used to analyze culture broth of rice vinegar fermentation and solid-state fermented compost. These results indicate that NIR is a useful method for monitoring and control of bioprocesses.

  13. Near-infrared and Mid-infrared Spectroscopy with the Infrared Camera (IRC) for AKARI

    CERN Document Server

    Ohyama, Youichi; Matsuhara, Hideo; Wada, Takehiko; Kim, Woojung; Fujishiro, Naofumi; Uemizu, Kazunori; Sakon, Itsuki; Cohen, Martin; Ishigaki, Miho; Ishihara, Daisuke; Ita, Yoshifusa; Kataza, Hirokazu; Matsumoto, Toshio; Murakami, Hiroshi; Oyabu, Shinki; Tanabe, Toshihiko; Takagi, Toshinobu; Ueno, Munetaka; Usui, Fumio; Watarai, Hidenori; Pearson, Chris P; Takeyama, Norihide; Yamamuro, Tomoyasu; Ikeda, Yuji

    2007-01-01

    The Infrared Camera (IRC) is one of the two instruments on board the AKARI satellite. In addition to deep imaging from 1.8-26.5um for the pointed observation mode of the AKARI, it has a spectroscopic capability in its spectral range. By replacing the imaging filters by transmission-type dispersers on the filter wheels, it provides low-resolution (lambda/d_lambda ~ 20-120) spectroscopy with slits or in a wide imaging field-of-view (approximately 10'X10'). The IRC spectroscopic mode is unique in space infrared missions in that it has the capability to perform sensitive wide-field spectroscopic surveys in the near- and mid-infrared wavelength ranges. This paper describes specifications of the IRC spectrograph and its in-orbit performance.

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

    Science.gov (United States)

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

    2016-09-01

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

  15. Vibrational Spectroscopy of Intramolecular Hydrogen Bonds in the Infrared and Near-Infrared Regions

    DEFF Research Database (Denmark)

    Schrøder, Sidsel Dahl

    and 1,4-diaminobutane). Experimentally, the hydrogen bonds have been studied with vibrational spectroscopy in the infrared and near-infrared regions. The focus is primarily on spectra recorded in the near-infrared regions, which in these studies are dominated by O-H and N-H stretching overtones...

  16. Infrared spectroscopy of thin organic films on metal surfaces

    Science.gov (United States)

    Boerio, F. J.; Boerio, J. P.; Bozian, R. C.

    1988-01-01

    The principles of external reflection infrared spectroscopy for obtaining spectra of thin films on surfaces by reflecting infrared radiation from the surface at large, almost grazing angles, were reviewed and new applications were described. Infrared spectra of monomolecular films formed by myristic acid adsorbed from dilute solutions in nitrobenzene onto aluminum and chromium were obtained. Adsorption onto both substrates involved dissociation of the acid groups to form carboxylate species but undissociated monomer was retained in the films formed on aluminum. Myristic acid was adsorbed onto aluminum with a vertical conformation in which the twofold symmetry axes of the carboxylate groups were nearly perpendicular to the surface of the substrate. The twofold axes of the carboxylate groups were more inclined with respect to the normal to the surface for the chromium substrates. Terephthalic acid and terephthalic acid-d 4 were adsorbed onto aluminum from dilute solutions in ethanol with a vertical conformation in which one acid group was dissociated to form a salt with a metal ion in the substrate while the other acid group may have formed hydrogen bonds with neighboring molecules. When thin films of ethylene/vinyl acetate copolymers were applied to the aluminized back sides of silicon solar cells which were then immersed in boiling water for a few minutes, the hydrated oxide pseudoboehmite rapidly formed at the interface. A primer containing γ-methacryoxypropyltrimethoxysilane (γ-MPS) inhibited the formation of pseudoboehmite from the rough aluminized back sides of crystalline silicon cells but not from the smooth aluminized back sides of amorphous cells.

  17. Ultrafast two dimensional infrared chemical exchange spectroscopy

    Science.gov (United States)

    Fayer, Michael

    2011-03-01

    The method of ultrafast two dimensional infrared (2D IR) vibrational echo spectroscopy is described. Three ultrashort IR pulses tuned to the frequencies of the vibrational transitions of interest are directed into the sample. The interaction of these pulses with the molecular vibrational oscillators produces a polarization that gives rise to a fourth pulse, the vibrational echo. The vibrational echo pulse is combined with another pulse, the local oscillator, for heterodyne detection of the signal. For fixed time between the second and third pulses, the waiting time, the first pulse is scanned. Two Fourier transforms of the data yield a 2D IR spectrum. The waiting time is increased, and another spectrum is obtained. The change in the 2D IR spectra with increased waiting time provides information on the time evolution of the structure of the molecular system under observation. In a 2D IR chemical exchange experiment, two species A and B, are undergoing chemical exchange. A's are turning into B's, and B's are turning into A's, but the overall concentrations of the species are not changing. The kinetics of the chemical exchange on the ground electronic state under thermal equilibrium conditions can be obtained 2D IR spectroscopy. A vibration that has a different frequency for the two species is monitored. At very short time, there will be two peaks on the diagonal of the 2D IR spectrum, one for A and one for B. As the waiting time is increased, chemical exchange causes off-diagonal peaks to grow in. The time dependence of the growth of these off-diagonal peaks gives the chemical exchange rate. The method is applied to organic solute-solvent complex formation, orientational isomerization about a carbon-carbon single bond, migration of a hydrogen bond from one position on a molecule to another, protein structural substate interconversion, and water hydrogen bond switching between ions and water molecules. This work was supported by the Air Force Office of Scientific

  18. Does depth of the frontal sinus affect near-infrared spectroscopy measurement?

    DEFF Research Database (Denmark)

    Holmgaard, Frederik; Vedel, Anne G; Langkilde, Annika

    2016-01-01

    Near-infrared spectroscopy (NIRS) is a non-invasive method that reflects real-time cerebral oxygenation (rSO2) by the use of two adhesive optodes placed on the forehead of the patient. Frontal sinuses vary anatomically and a large frontal sinus might compromise the NIRS signal since the NIRS...

  19. Quantum cascade laser infrared spectroscopy of single cancer cells

    KAUST Repository

    Patel, Imran

    2017-03-27

    Quantum cascade laser infrared spectroscopy is a next generation novel imaging technique allowing high resolution spectral imaging of cells. We show after spectral pre-processing, identification of different cancer cell populations within minutes.

  20. Cerebral near infrared spectroscopy oximetry in extremely preterm infants

    DEFF Research Database (Denmark)

    Hyttel-Sorensen, Simon; Pellicer, Adelina; Alderliesten, Thomas

    2015-01-01

    OBJECTIVE: To determine if it is possible to stabilise the cerebral oxygenation of extremely preterm infants monitored by cerebral near infrared spectroscopy (NIRS) oximetry. DESIGN: Phase II randomised, single blinded, parallel clinical trial. SETTING: Eight tertiary neonatal intensive care units...

  1. Cerebral near infrared spectroscopy oximetry in extremely preterm infants

    DEFF Research Database (Denmark)

    Hyttel-Sorensen, Simon; Pellicer, Adelina; Alderliesten, Thomas;

    2015-01-01

    OBJECTIVE: To determine if it is possible to stabilise the cerebral oxygenation of extremely preterm infants monitored by cerebral near infrared spectroscopy (NIRS) oximetry. DESIGN: Phase II randomised, single blinded, parallel clinical trial. SETTING: Eight tertiary neonatal intensive care units...

  2. The dielectric properties of La(Mg{sub 0.5}Ti{sub 0.5})O{sub 3} ceramics studied by Raman-scattering, infrared reflectivity spectroscopy, and first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Hsiang-Lin; Yang, Ming-Ti; Chia, Chia-Ta; Cheng, Hsiu-Fung [Department of Physics, National Taiwan Normal University, Taipei 11677, Taiwan (China); Hsueh, Hung-Chung; Lin, I-Nan; Lee, Wei-Chung [Department of Physics, Tamkang University, Tamsui 25137, Taiwan (China); Chen, Yi-Chun, E-mail: hliu@phy.ntnu.edu.tw, E-mail: hchsueh@mail.tku.edu.tw [Department of Physics, National Cheng-Kung University, Tainan 70101, Taiwan (China)

    2011-06-08

    La(Mg{sub 0.5}Ti{sub 0.5})O{sub 3} (LMT) ceramics were prepared by either the solid-state reaction (LMT){sub SS} or the citric-acid chemical method (LMT){sub CA}. A combination of Raman scattering, infrared reflectivity, and first-principles calculations was carried out to elucidate the correlation between lattice dynamics and the dielectric properties of these materials. Twelve Raman-active phonons are observed in both samples, displaying similar frequency positions. Interestingly, the A{sub g} phonon (g{sub 11} mode) of (LMT){sub SS} at about 717 cm{sup -1} involving the oxygen octahedron breathing vibrations demonstrates a narrower linewidth, suggesting its better crystallinity. Furthermore, an infrared-active u{sub 2} phonon band due to the vibrations of O{sub I} and O{sub II} layers, which possesses the largest oscillator strength, exhibits stronger intensity for (LMT){sub SS}, as compared with those for (LMT){sub CA}. Additionally, the Q x f values (the product of dielectric Q values and measurement frequency) of (LMT){sub SS} estimated from either microwave cavity or infrared spectroscopic measurements are larger than those of (LMT){sub CA}. These results indicate that the better coherence of lattice vibrations in (LMT){sub SS} leads to its higher Q x f value, providing evidence for a strong connection between optical spectroscopic behavior and microwave dielectric characteristics in these materials.

  3. The dielectric properties of La(Mg0.5Ti0.5)O3 ceramics studied by Raman-scattering, infrared reflectivity spectroscopy, and first-principles calculations

    Science.gov (United States)

    Liu, Hsiang-Lin; Hsueh, Hung-Chung; Lin, I.-Nan; Yang, Ming-Ti; Lee, Wei-Chung; Chen, Yi-Chun; Chia, Chia-Ta; Cheng, Hsiu-Fung

    2011-06-01

    La(Mg0.5Ti0.5)O3 (LMT) ceramics were prepared by either the solid-state reaction (LMT)SS or the citric-acid chemical method (LMT)CA. A combination of Raman scattering, infrared reflectivity, and first-principles calculations was carried out to elucidate the correlation between lattice dynamics and the dielectric properties of these materials. Twelve Raman-active phonons are observed in both samples, displaying similar frequency positions. Interestingly, the Ag phonon (g11 mode) of (LMT)SS at about 717 cm - 1 involving the oxygen octahedron breathing vibrations demonstrates a narrower linewidth, suggesting its better crystallinity. Furthermore, an infrared-active u2 phonon band due to the vibrations of OI and OII layers, which possesses the largest oscillator strength, exhibits stronger intensity for (LMT)SS, as compared with those for (LMT)CA. Additionally, the Q × f values (the product of dielectric Q values and measurement frequency) of (LMT)SS estimated from either microwave cavity or infrared spectroscopic measurements are larger than those of (LMT)CA. These results indicate that the better coherence of lattice vibrations in (LMT)SS leads to its higher Q × f value, providing evidence for a strong connection between optical spectroscopic behavior and microwave dielectric characteristics in these materials.

  4. Quantitative determination of two polymorphic forms of imatinib mesylate in a drug substance and tablet formulation by X-ray powder diffraction, differential scanning calorimetry and attenuated total reflectance Fourier transform infrared spectroscopy.

    Science.gov (United States)

    Bellur Atici, Esen; Karlığa, Bekir

    2015-10-10

    Imatinib has been identified as a tyrosine kinase inhibitor that selectively inhibits the Abl tyrosine kinases, including Bcr-Abl. The active substance used in drug product is the mesylate salt form of imatinib, a phenylaminopyrimidine derivative and chemically named as N-(3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-4-methylphenyl)-4-((4-methylpiperazin-1-yl) methyl)-benzamide methanesulfonic acid salt. It exhibits many polymorphic forms and most stable and commercialized polymorphs are known as α and β forms. Molecules in α and β polymorphic forms exhibit significant conformational differences due to their different intra- and intermolecular interactions, which stabilize their molecular conformations and affect their physicochemical properties such as bulk density, melting point, solubility, stability, and processability. The manufacturing process of a drug tablet included granulation, compression, coating, and drying may cause polymorphic conversions. Therefore, polymorphic content of the drug substance should be controlled during quality control and stability testing. Attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy, differential scanning calorimetry (DSC), and powder X-ray diffraction (PXRD) methods were evaluated for determination of the polymorphic content of the drug substance and drug product; and PXRD was the most accurate technique and selected as preferred method and validated. Prior to development of a quantification method, pure α and β polymorphs were characterized and used throughout the method development and validation studies. Mixtures with different ratios of α and β forms were scanned using X-ray diffractometer with a scan rate of 0.250°/min over an angular range of 19.5-21.0° 2θ and the peak heights for characteristic peak of β form at 20.5 ± 0.2° 2θ diffraction angle were used to generate a calibration curve. The detection limit of β polymorph in α form imatinib mesylate tablets was found as 4% and

  5. 近红外光谱法快速测定羊草干草品质的研究%Determination of Leymus Chinensis Quality by Near Infrared Reflectance Spectroscopy

    Institute of Scientific and Technical Information of China (English)

    石丹; 张英俊

    2011-01-01

    One hundred fifty Leymus chinensis samples with different growth stage, areas, and preparing method (oven-drying and shading natural dry), were selected to study the potential of determination of crude protein(CP), neutral detergent fiber (NDF)and acid detergent fiber(ADF)in the present research. The quality parameters of Leymus chinensis were firstly predicted using the near infrared reflectance spectroscopy in China. The three models were validated by cross-validation and external-validation. The results indicated that the NIRS models of Leymus chinensis quality prediction highly accessed the precision of chemical analysis. The coefficient of correlation of cross-validation of crude protein, neutral detergent fiber and acid detergent fiber were 0. 9637, 0. 9594 and 0. 9479, and the RMSECV of the three models were 1.41%, 1. 27 % and 1. 27 %, respectively; the correlation coefficients of external-validation were 0.965, 0.956 and 0.953, and all the ratios of standard deviation to root mean square error of prediction were higher than 3. Thus it can be testified that using NIRS analysis can rapidly and accurately determine the quality of Leymus chinensis. This method is of great significance for quick analysis of the trait of Leymus chinensis production and screening of breeding materials in Leymus spp. Research of China.%试验共采集我国北方不同区域、不同生育期、不同干燥方式的羊草干草150份,利用近红外漫反射光谱(NIRS)技术,采用偏最小二乘回归算法(PLS),在国内首次建立了适配范围广的羊草干草的粗蛋白(CP)、中性洗涤纤维(NDF)和酸性洗涤纤维(ADF)的校正模型,并对模型的预测能力进行了验证.结果表明,所建模型的预测结果与常规化学分析得到的结果十分相近:交互验证相关系数(Rcv)分别为0.963 7,0.959 4和0.947 9,交互验证误差(RSECV)分别为1.41%,1.27%和1.27%;外部验证相关系数为0.965,0.956和0.953;并且验证集样品的标准

  6. 基于NIRS技术的复合化肥成分定量分析及应用研究%Quantitative Analysis of Contents in Compound Fertilizer and Application Research Using Near Infrared Reflectance Spectroscopy

    Institute of Scientific and Technical Information of China (English)

    宋乐; 张红; 倪晓宇; 吴林; 刘斌美; 余立祥; 王琦; 吴跃进

    2014-01-01

    In the present study ,a new approach to fast determining the content of urea ,biuret and moisture in compound fertiliz-er composed of urea ,ammonium dihydrogenphosphate and potassium chloride was proposed by using near infrared diffuse reflec-tance spectroscopy .After preprocessing the original spectrum ,partial least squares (PLS) models of urea ,biuret and moisture were built with the R2 values of 0.986 1 ,0.977 0 and 0.971 3 respectively ,the root mean square errors of cross validation were 2.59 ,0.38 ,0.132 respectively .And the prediction correlation factors were 0.973 3 ,0.921 5 and 0.967 9 respectively .The authors detected six kinds of compound fertilizer in market for the model verification ,the correlation factors were 0.923 7 , 0.978 6 and 0.987 4 respectively .The data implied that the new method can be used for situ quality control in the production process of compound fertilizer .%提出了一种基于近红外漫反射光谱测定复合肥料中尿素、缩二脲和水分等成分含量的新方法。文中在对原始光谱进行预处理后建立了检测这三种成分含量的偏最小二乘(PLS )模型,其检验决定系数 R2值分别为0.9861和0.9713,所建立模型的交互验证均方根误差RMSECV分别为2.59,0.38,0.132,模型预测相关因子分别为0.9733,0.9215,0.9679;从市售的复合化肥中选取六种样品验证模型的准确性,其相关因子分别为0.9237,0.9786,0.9874。研究结果表明,该方法可以对复合肥料中尿素、缩二脲和水分等成分含量进行快速测定,与传统分析方法相比具有分析时间短、操作简便、环保无污染等优点,有较好的应用前景和实际意义。

  7. Ultrafast infrared near-field molecular nano-spectroscopy

    Directory of Open Access Journals (Sweden)

    Rang Matthias

    2013-03-01

    Full Text Available We demonstrate molecular radiative infrared vibrational free-induction decay on the nano-scale and its control via near-field coupling between the transient molecular polarization and optical antenna properties of the metallic scanning near-field probe tip. This allows for pushing the sensitivity of infrared vibrational spectroscopy into the single molecule regime.

  8. Thermal Performance of Building Roof with Infrared Reflective Coatings

    Institute of Scientific and Technical Information of China (English)

    SHEN Hui; TAN Hong-wei; KATSUO MIKI; LIU Xiao-yu

    2009-01-01

    This paper investigated the applicability and effects of infrared reflective coating on energy con-sumption of factory building in hot summer and warm winter zone. It first resorted to theoretical calculation, which demonstrated the beneficial effects of infrared reflective coating on reducing building energy consumption. Then it analyzed a field measurement done on two identical rooms respectively with ordinary coated roof and in-frared reflective coated roof from November 2006 to October 2007, on a 24h basis. The measured data include exterior and interior roof surface temperature, indoor air temperature, and indoor globe temperature. The relat-ed weather data is from a weather station near the measured area. The continuous measurement has been accom-plished in southern China, and the measured data indicate that roof surface temperature and heat gain are signifi-cantly decreased in summer while slight negative effects in winter are induced by adopting infrared reflective coating. Thus it is simple and applicable to reduce building energy consumption in this area by applying infrared reflective coating. Regress equation between reduced roof thermal property, such as surface temperature and heat gain, and reduction in absorbed solar radiation shows their highly linear relationship. Based on the mea-sured data, it is estimated that the reduced power consumption is 3.45 kWh/m2·month in June.

  9. IR Cards: Inquiry-Based Introduction to Infrared Spectroscopy

    Science.gov (United States)

    Bennett, Jacqueline; Forster, Tabetha

    2010-01-01

    As infrared spectroscopy (IR) is frequently used in undergraduate organic chemistry courses, an inductive introduction to IR spectroscopy that uses index cards printed with spectra, structures, and chemical names is described. Groups of students are given an alphabetized deck of these "IR cards" to sort into functional groups. The students then…

  10. IR Cards: Inquiry-Based Introduction to Infrared Spectroscopy

    Science.gov (United States)

    Bennett, Jacqueline; Forster, Tabetha

    2010-01-01

    As infrared spectroscopy (IR) is frequently used in undergraduate organic chemistry courses, an inductive introduction to IR spectroscopy that uses index cards printed with spectra, structures, and chemical names is described. Groups of students are given an alphabetized deck of these "IR cards" to sort into functional groups. The students then…

  11. Near-infrared spectroscopy during peripheral vascular surgery

    DEFF Research Database (Denmark)

    Eiberg, J P; Schroeder, T V; Vogt, K C

    1997-01-01

    Near-infrared spectroscopy was performed perioperatively on the dorsum of the foot in 14 patients who underwent infrainguinal bypass surgery using a prosthesis or the greater saphenous vein. Dual-wavelength continuous light spectroscopy was used to assess changes in tissue saturation before, during...

  12. Development of paints with infrared radiation reflective properties

    Directory of Open Access Journals (Sweden)

    Eliane Coser

    2015-06-01

    Full Text Available AbstractLarge buildings situated in hot regions of the Globe need to be agreeable to their residents. Air conditioning is extensively used to make these buildings comfortable, with consequent energy consumption. Absorption of solar visible and infrared radiations are responsible for heating objects on the surface of the Earth, including houses and buildings. To avoid excessive energy consumption, it is possible to use coatings formulated with special pigments that are able to reflect the radiation in the near- infrared, NIR, spectrum. To evaluate this phenomenon an experimental study about the reflectivity of paints containing infrared-reflective pigments has been made. By irradiating with an IR source and by measuring the surface temperatures of the samples we evaluated: color according to ASTM D 2244-14, UV/VIS/NIR reflectance according to ASTM E 903-12 and thermal performance. Additionally, the spectral reflectance and the IR emittance were measured and the solar reflectance of the samples were calculated. The results showed that plates coated with paints containing IR-reflecting pigments displayed lower air temperature on the opposite side as compared to conventional coatings, indicating that they can be effective to reflect NIR and decrease the temperature of buildings when used in roofs and walls.

  13. Near infrared reflectance analysis by Gauss-Jordan linear algebra

    Science.gov (United States)

    Honigs, D. E.; Freelin, J. M.; Hieftje, G. M.

    1983-02-01

    Near-infrared reflectance analysis (NIRA) is an analytical technique that uses the near-infrared diffuse reflectance of a sample at several discrete wavelengths to predict the concentration of one or more of the chemical species in that sample. However, because near-infrared bands from solid samples are both abundant and broad, the reflectance at a given wavelength usually contains contributions from several sample components, requiring extensive calculations on overlapped bands. In the present study, these calculations have been performed using an approach similar to that employed in multi-component spectrophotometry, but with Gauss-Jordan linear algebra serving as the computational vehicle. Using this approach, correlations for percent protein in wheat flour and percent benzene in hydrocarbons have been obtained and are evaluated. The advantages of a linear-algebra approach over the common one employing stepwise regression are explored.

  14. Infrared reflection nebulae in Orion Molecular Cloud 2

    Science.gov (United States)

    Pendleton, Yvonne; Werner, M. W.; Capps, R.; Lester, D.

    1986-01-01

    New observations of Orion Molecular Cloud 2 have been made from 1 to 100 microns using the NASA Infrared Telescope Facility and the Kuiper Airborne Observatory. An extensive program of polarimetry, photometry, and spectrophotometry has shown that the extended emission regions associated with two of the previously known near-infrared sources, IRS 1 and IRS 4, are infrared reflection nebulae, and that the compact sources IRS 1 and IRS 4 are the main luminosity sources in the cloud. The constraints from the far-infrared observations and an analysis of the scattered light from the IRS 1 nebula show that OMC-2/IRS 1 can be characterized by L of 500 solar luminosities or less and T of roughly 1000 K. The near-infrared albedo of the grains in the IRS 1 nebula is greater than 0.08.

  15. Near-infrared spectroscopy is feasible to discriminate hazelnut cultivars

    Directory of Open Access Journals (Sweden)

    Elisabetta Stella

    2013-09-01

    Full Text Available The study demonstrated the feasibility of the near infrared (NIR spectroscopy use for hazelnut-cultivar sorting. Hazelnut spectra were acquired from 600 fruit for each cultivar sample, two diffuse reflectance spectra were acquired from opposite sides of the same hazelnut. Spectral data were transformed into absorbance before the computations. A different variety of spectral pretreatments were applied to extract characteristics for the classification. An iterative Linear Discriminant Analysis (LDA algorithm was used to select a relatively small set of variables to correctly classify samples. The optimal group of features selected for each test was analyzed using Partial Least Squares Discriminant Analysis (PLS-DA. The spectral region most frequently chosen was the 1980-2060 nm range, which corresponds to best differentiation performance for a total minimum error rate lower than 1.00%. This wavelength range is generally associated with stretching and bending of the N-H functional group of amino acids and proteins. The feasibility of using NIR Spectroscopy to distinguish different hazelnut cultivars was demonstrated.

  16. Near-infrared spectroscopy for burning plasma diagnostic applications.

    Science.gov (United States)

    Soukhanovskii, V A

    2008-10-01

    Ultraviolet and visible (UV-VIS, 200-750 nm) atomic spectroscopy of neutral and ionized fuel species (H, D, T, and Li) and impurities (e.g., He, Be, C, and W) is a key element of plasma control and diagnosis on International Thermonuclear Experimental Reactor and future magnetically confined burning plasma experiments (BPXs). Spectroscopic diagnostic implementation and performance issues that arise in the BPX harsh nuclear environment in the UV-VIS range, e.g., degradation of first mirror reflectivity under charge-exchange atom bombardment (erosion) and impurity deposition, permanent and dynamic loss of window, and optical fiber transmission under intense neutron and gamma-ray fluxes, are either absent or not as severe in the near-infrared (NIR, 750-2000 nm) range. An initial survey of NIR diagnostic applications has been undertaken on the National Spherical Torus Experiment. It is demonstrated that NIR spectroscopy can be used for machine protection and plasma control applications, as well as contribute to plasma performance evaluation and physics studies. Emission intensity estimates demonstrate that NIR measurements are possible in the BPX plasma operating parameter range. Complications in the NIR range due to the parasitic background emissions are expected to occur at very high plasma densities, low impurity densities, and at high plasma-facing component temperatures.

  17. Infrared Spectroscopy of HNO and Noh Suspended in Solid Parahydrogen

    Science.gov (United States)

    Anderson, David T.; Ruzi, Mahmut

    2013-06-01

    The only report in the literature on the infrared spectroscopy of the parent oxynitrene NOH was performed using Ar matrix isolation spectroscopy at 10 K. In this previous study, the NOH is synthesized by co-deposition of NO/Ar and a H_2/Ar mixture that is passed through a microwave discharge to create H-atoms. The H-atoms recombine with NO in the Ar matrix to produce mostly HNO, but some NOH is produced as well. In this work we irradiate NO doped parahydrogen solids at 2 K using 193 nm radiation which is known to generate H-atoms as by-products. After the photolysis laser is stopped, we detect growth of HNO and NOH presumably due to reactions of H-atoms with NO analogous to the previous Ar matrix study. The higher energy NOH isomer is predicted by high-level calculations to be in a triplet ground electronic state. Interestingly, the infrared absorptions of NOH for the two observed vibrational modes (bend and OH stretch) display fine structure; an intense central peak with smaller peaks spaced symmetrically to both lower and higher wavenumbers. Further, the spacing between the peaks is the same for both vibrational modes. We believe this fine structure reflects the zero-field splitting of the triplet ground state of NOH (magnetic dipole-dipole interaction) and our most current results and analysis will be presented. G. Maier, H. P. Reisenauer, M. De Marco, Angew. Chem. Int. Ed. 38, 108-110 (1999). M. Fushitani and T. Momose, Low Temp. Phys. 29, 740-743 (2003). U. Bozkaya, J. M. Turney, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 136, 164303 (2012).

  18. Near-infrared spectroscopy during peripheral vascular surgery

    DEFF Research Database (Denmark)

    Eiberg, J P; Schroeder, T V; Vogt, K C;

    1997-01-01

    Near-infrared spectroscopy was performed perioperatively on the dorsum of the foot in 14 patients who underwent infrainguinal bypass surgery using a prosthesis or the greater saphenous vein. Dual-wavelength continuous light spectroscopy was used to assess changes in tissue saturation before, during...... and after the operation. Following the use of peripheral vascular grafts an immediate postoperative increase in tissue saturation of median 28 (range -10 to +81) arbitrary units was noted (P ... that near-infrared spectroscopy is appropriate for perioperative monitoring during vascular grafting....

  19. Mid-Infrared Reflectance Imaging of Thermal-Barrier Coatings

    Science.gov (United States)

    Edlridge, Jeffrey I.; Martin, Richard E.

    2009-01-01

    An apparatus for mid-infrared reflectance imaging has been developed as means of inspecting for subsurface damage in thermal-barrier coatings (TBCs). The apparatus is designed, more specifically, for imaging the progression of buried delamination cracks in plasma-sprayed yttria-stabilized zirconia coatings on turbine-engine components. Progression of TBC delamination occurs by the formation of buried cracks that grow and then link together to produce eventual TBC spallation. The mid-infrared reflectance imaging system described here makes it possible to see delamination progression that is invisible to the unaided eye, and therefore give sufficiently advanced warning before delamination progression adversely affects engine performance and safety. The apparatus (see figure) includes a commercial mid-infrared camera that contains a liquid-nitrogen-cooled focal plane indium antimonide photodetector array, and imaging is restricted by a narrow bandpass centered at wavelength of 4 microns. This narrow wavelength range centered at 4 microns was chosen because (1) it enables avoidance of interfering absorptions by atmospheric OH and CO2 at 3 and 4.25 microns, respectively; and (2) the coating material exhibits maximum transparency in this wavelength range. Delamination contrast is produced in the midinfrared reflectance images because the introduction of cracks into the TBC creates an internal TBC/air-gap interface with a high diffuse reflectivity of 0.81, resulting in substantially higher reflectance of mid-infrared radiation in regions that contain buried delamination cracks. The camera is positioned a short distance (.12 cm) from the specimen. The mid-infrared illumination is generated by a 50-watt silicon carbide source positioned to the side of the mid-infrared camera, and the illumination is collimated and reflected onto the specimen by a 6.35-cm-diameter off-axis paraboloidal mirror. Because the collected images are of a steady-state reflected intensity (in

  20. Excited triplet state spectroscopy in the infrared

    Science.gov (United States)

    Baiardo, Joseph; Mukherjee, Ranajit; Vala, Martin

    1982-03-01

    A new method for the investigation of the infrared spectra of metastable excitedelectronic states is presented. With a Fourier Transform infrared spectrometer as the probe and a CW Xe lamp source as the pump, the infrared spectrum of the lowest triplet state of triphenylene isolated in a N 2 matrix at 15K has been examined. CH out-of-plane wagging modes are prominent and shifted from their ground state frequencies. It is expected that when fully developed this method will provide important information on excited state force constants and potential energy surfaces.

  1. Prediction of chicken quality attributes by near infrared spectroscopy.

    Science.gov (United States)

    Barbin, Douglas Fernandes; Kaminishikawahara, Cintia Midori; Soares, Adriana Lourenco; Mizubuti, Ivone Yurika; Grespan, Moises; Shimokomaki, Massami; Hirooka, Elisa Yoko

    2015-02-01

    In the present study, near-infrared (NIR) reflectance was tested as a potential technique to predict quality attributes of chicken breast (Pectoralis major). Spectra in the wavelengths between 400 and 2500nm were analysed using principal component analysis (PCA) and quality attributes were predicted using partial least-squares regression (PLSR). PCA performed on NIR dataset revealed the influence of muscle reflectance (L(∗)) influencing the spectra. PCA was not successful to completely discriminate between pale, soft and exudative (PSE) and pale-only muscles. High-quality PLSR were obtained for L(∗) and pH models predicted individually (R(2)CV of 0.91 and 0.81, and SECV of 1.99 and 0.07, respectively). Water-holding capacity was the most challenging attribute to determine (R(2)CV of 0.70 and SECV of 2.40%). Sample mincing and different spectra pre-treatments were not necessary to maximise the predictive performance of models. Results suggest that NIR spectroscopy can become useful tool for quality assessment of chicken meat. Copyright © 2014 Elsevier Ltd. All rights reserved.

  2. 基于近红外漫反射光谱的煤灰分快速检测方法%Study on a rapid coal ash determination method based on near-infrared diffuse reflectance spectroscopy

    Institute of Scientific and Technical Information of China (English)

    翟阳阳; 陈竞博; 武宝明; 肖锋; 王雅圣; 魏高; 孟国营; 翟红; 李光

    2013-01-01

    基于偏最小二乘回归算法,研究了基于近红外漫反射光谱的煤质灰分快速检测方法,建立了煤质灰分与近红外漫反射光谱之间的数学回归模型,同时探讨了平滑滤波、多元散射校正、求导等不同的光谱预处理方法对模型预测效果的影响,针对精煤的灰分,采用实际煤炭样本开展了实验研究,取得了较好的效果,该方法达到了一定的分析精度并且模型较为稳定,有着很好的应用前景.%This paper studied a rapid coal ash determination method based on the near - infrared diffuse reflectance spectral analysis by build mathematical regression model between the near - infrared diffuse reflectance spectra of coal samples and the ash. The determination is based on the partial least squares regre ssion(PLS) algorithm , while different spectral pre - processing methods including smoothing, Multiplicative Scatter Correction ( MSC) and derivation were applied to improve the prediction ability of the mathematical model. The ash level of real coal samples was experimental estimated,which indicated that the determination results were very well. The method can get high precision and stability which leads to a good potential application in industries.

  3. Infrared and Near-Infrared Spectroscopy of Acetylacetone and Hexafluoroacetylacetone.

    Science.gov (United States)

    Howard, Daryl L; Kjaergaard, Henrik G; Huang, Jing; Meuwly, Markus

    2015-07-23

    The infrared and near-infrared spectra of acetylacetone, acetylacetone-d8, and hexafluoroacetylacetone are characterized from experiment and computations at different levels. In the fundamental region, the intramolecular hydrogen bonded OH-stretching transition is clearly observed as a very broad band with substantial structure and located at significantly lower frequency compared to common OH-stretching frequencies. There is no clear evidence for OH-stretching overtone transitions in the near-infrared region, which is dominated by the CH-stretching overtones of the methine and methyl CH bonds. From molecular dynamics (MD) simulations, with a potential energy surface previously validated for tunneling splittings, the infrared spectra are determined and used in assigning the experimentally measured ones. It is found that the simulated spectrum in the region associated with the proton transfer mode is exquisitely sensitive to the height of the barrier for proton transfer. Comparison of the experimental and the MD simulated spectra establishes that the barrier height is around 2.5 kcal/mol, which favorably compares with 3.2 kcal/mol obtained from high-level electronic structure calculations.

  4. Attenuated total reflection far-ultraviolet spectroscopy

    Science.gov (United States)

    Ozaki, Yukihiro; Morisawa, Yusuke; Goto, Takeyoshi; Tanabe, Ichiro

    2016-09-01

    Recently, far-ultraviolet (FUV) spectroscopy of solid and liquid states has been a matter of keen interest because it provides new possibilities for studying electronic structures and transitions of almost all kinds of molecules. It has also great potential for a variety of applications from quantitative and qualitative analysis of aqueous solutions to environmental and geographical analyses. This review describes the state-of- the-art of FUV spectroscopy; an introduction to FUV spectroscopy, the development of FUV spectrometers, investigations on electronic transitions and structure, its various applications, and future prospects.

  5. 基于近红外光谱技术的花生酸败特性检测研究%Fast and Nondestructive Testing of the Oxidative Rancidity Characteristics in Peanut by Near Infrared Reflectance Spectroscopy

    Institute of Scientific and Technical Information of China (English)

    王晶; 陈红; 万鹏

    2013-01-01

    酸价、过氧化值是衡量花生贮藏过程中氧化酸败的重要指标,基于近红外光谱分析技术,结合化学计量分析,利用偏最小二乘法建立花生酸价、过氧化值的近红外预测模型,并对平滑、导数、多元散射校正、归一化等多种预处理方法对建模准确性的影响进行比较.结果表明:对原始光谱数据采用一阶微分处理的方法建立的模型其预测效果最佳,酸价模型的主成分维数为10,决定系数为0.955,均方根误差为0.080;过氧化值模型的主成分维数10,决定系数为0.940,均方根误差为0.459.研究表明,近红外光谱分析技术可用于花生酸价、过氧化值的快速无损检测.%The acid value and peroxide value are key indicators of oxidative rancidity during peanut storage.Based on near-infrared spectroscopy technology and combined with stoichiometric analysis,partial least squares were used to establish a near-infrared prediction model of peanut aid value and peroxide value.And then the effects of modeling accuracy were compared according to multiple approaches of smoothing,differential coefficient,multiplicative scatter correction and normalization etc.The results indicate that optimal prediction effects come to the model established through first-order differential approach upon original spectroscopic data;principle component dimensionality of acid value model is 10,determination coefficient is 0.955,and root-mean-square error is 0.080 ; principle component dimensionality of peroxide value model is 10,determination coefficient is 0.940,and root-mean-square error is 0.459.The research shows that NIR(Near Infrared Spectrum) analysis technique can be applied in rapid and intact detection on acid value and peroxide value of peanuts.

  6. Measurement of Refractive Index for High Reflectance Materials with Terahertz Time Domain Reflection Spectroscopy

    Institute of Scientific and Technical Information of China (English)

    SUN Wen-Feng; WANG Xin-Ke; ZHANG Yan

    2009-01-01

    A method to measure the refractive index for high reflectance materials in the terahertz range with terahertz time domain reflection spectroscopy is proposed. In this method, the THz waveforms reflected by a silicon wafer and high reflectance sample are measured respectively. The refractive index of the silicon wafer, measured with the THz time domain transmission spectroscopy, is used as a reference in the THz time domain reflective spectroscopy. Therefore, the complex refractive index of the sample can be obtained by resorting to the known reflective index of the silicon and the Fresnel law. To improve the accuracy of the phase shift, the Kramers-Kronig transform is adopted. This method is also verified by the index of the silicon in THz reflection spectroscopy. The bulk metal plates have been taken as the sample, and the experimentally obtained metallic refractive indexes are compared with the simple Drude model.

  7. Multivariation calibration techniques applied to NIRA (near infrared reflectance analysis) and FTIR (Fourier transform infrared) data

    Science.gov (United States)

    Long, C. L.

    1991-02-01

    Multivariate calibration techniques can reduce the time required for routine testing and can provide new methods of analysis. Multivariate calibration is commonly used with near infrared reflectance analysis (NIRA) and Fourier transform infrared (FTIR) spectroscopy. Two feasibility studies were performed to determine the capability of NIRA, using multivariate calibration techniques, to perform analyses on the types of samples that are routinely analyzed at this laboratory. The first study performed included a variety of samples and indicated that NIRA would be well-suited to perform analyses on selected materials properties such as water content and hydroxyl number on polyol samples, epoxy content on epoxy resins, water content of desiccants, and the amine values of various amine cure agents. A second study was performed to assess the capability of NIRA to perform quantitative analysis of hydroxyl numbers and water contents of hydroxyl-containing materials. Hydroxyl number and water content were selected for determination because these tests are frequently run on polyol materials and the hydroxyl number determination is time consuming. This study pointed out the necessity of obtaining calibration standards identical to the samples being analyzed for each type of polyol or other material being analyzed. Multivariate calibration techniques are frequently used with FTIR data to determine the composition of a large variety of complex mixtures. A literature search indicated many applications of multivariate calibration to FTIR data. Areas identified where quantitation by FTIR would provide a new capability are quantitation of components in epoxy and silicone resins, polychlorinated biphenyls (PCBs) in oils, and additives to polymers.

  8. Cancer diagnosis by infrared spectroscopy: methodological aspects

    Science.gov (United States)

    Jackson, Michael; Kim, Keith; Tetteh, John; Mansfield, James R.; Dolenko, Brion; Somorjai, Raymond L.; Orr, F. W.; Watson, Peter H.; Mantsch, Henry H.

    1998-04-01

    IR spectroscopy is proving to be a powerful tool for the study and diagnosis of cancer. The application of IR spectroscopy to the analysis of cultured tumor cells and grading of breast cancer sections is outlined. Potential sources of error in spectral interpretation due to variations in sample histology and artifacts associated with sample storage and preparation are discussed. The application of statistical techniques to assess differences between spectra and to non-subjectively classify spectra is demonstrated.

  9. [Tri-Level Infrared Spectroscopic Identification of Hot Melting Reflective Road Marking Paint].

    Science.gov (United States)

    Li, Hao; Ma, Fang; Sun, Su-qin

    2015-12-01

    In order to detect the road marking paint from the trace evidence in traffic accident scene, and to differentiate their brands, we use Tri-level infrared spectroscopic identification, which employs the Fourier transform infrared spectroscopy (FTIR), the second derivative infrared spectroscopy(SD-IR), two-dimensional correlation infrared spectroscopy(2D-IR) to identify three different domestic brands of hot melting reflective road marking paints and their raw materials in formula we Selected. The experimental results show that three labels coatings in ATR and FTIR spectrograms are very similar in shape, only have different absorption peak wave numbers, they have wide and strong absorption peaks near 1435 cm⁻¹, and strong absorption peak near 879, 2955, 2919, 2870 cm⁻¹. After enlarging the partial areas of spectrograms and comparing them with each kind of raw material of formula spectrograms, we can distinguish them. In the region 700-970 and 1370-1 660 cm⁻¹ the spectrograms mainly reflect the different relative content of heavy calcium carbonate of three brands of the paints, and that of polyethylene wax (PE wax), ethylene vinyl acetate resin (EVA), dioctyl phthalate (DOP) in the region 2800-2960 cm⁻¹. The SD-IR not only verify the result of the FTIR analysis, but also further expand the microcosmic differences and reflect the different relative content of quartz sand in the 512-799 cm-1 region. Within the scope of the 1351 to 1525 cm⁻¹, 2D-IR have more significant differences in positions and numbers of automatically peaks. Therefore, the Tri-level infrared spectroscopic identification is a fast and effective method to distinguish the hot melting road marking paints with a gradually improvement in apparent resolution.

  10. Photothermal Infrared Spectroscopy of Airborne Samples with Mechanical String Resonators

    DEFF Research Database (Denmark)

    Yamada, Shoko; Schmid, Silvan; Larsen, Tom

    2013-01-01

    the mid-infrared range. As a proof-of-concept, we sample and analyze polyvinylpyrrolidone (PVP) and the IR spectrum measured by photothermal spectroscopy matches the reference IR spectrum measured by an FTIR spectrometer. We further identify the organic surface coating of airborne TiO2 nanoparticles......Micromechanical photothermal infrared spectroscopy is a promising technique, where absorption-related heating is detected by frequency detuning of microstring resonators. We present photothermal infrared spectroscopy with mechanical string resonators providing rapid identification of femtogram......-scale airborne samples. Airborne sample material is directly collected on the microstring with an efficient nondiffusion limited sampling method based on inertial impaction. Resonance frequency shifts, proportional to the absorbed heat in the microstring, are recorded as monochromatic IR light is scanned over...

  11. Infrared spectroscopy of star formation in galaxies

    Science.gov (United States)

    Beck, Sara C.; Ho, Paul T. P.; Turner, Jean L.

    1987-01-01

    The Brackett alpha and beta lines with 7.2 seconds angular and 350 km/s velocity resolution were observed in 11 infrared-bright galaxies. From these measurements extinctions, Lyman continuum fluxes, and luminosities due to OB stars were derived. The galaxies observed to date are NGC3690, M38, NGC 5195, Arp 220, NGC 520, NGC660, NGC1614, NGC 3079, NGC 6946, NGC 7714, and Maffei 2, all of which were suggested at some time to be starburst ogjects. The contributions of OB stars to the luminosities of these galaxies can be quantified from the measurements and range from insignificant to sufficient to account for the total energy output. The OB stellar luminosities observed are as high as 10 to the 12th solar luminosities in the galaxy NGC 1614. It is noteworthy that star formation can play very different roles in the infrared energy output of galaxies of similar luminosity, as for example Arp 220 and NGC 1614. In addition to probing the star formation process in these galaxies, the Brackett line measurements, when compared to radio and infrared continuum results, have revealed some unexpected and at present imperfectly understood phenomena: in some very luminous sources the radio continuum appears to be suppressed relative to the infrared recombination lines; in many galaxies there is a substantial excess of 10 micron flux over that predicted from simple models of Lyman alpha heating of dust if young stars are the only significant energy source.

  12. Infrared spectroscopy of interstellar apolar ice analogs

    NARCIS (Netherlands)

    Ehrenfreund, P; Boogert, ACA; Gerakines, PA; Tielens, AGGM; van Dishoeck, EF

    1997-01-01

    Apolar ices have been observed in several regions in dense clouds and are likely dominated by molecules such as CO, CO(2) and the infrared inactive molecules O(2) and N(2). Interstellar solid CO has been well characterized by ground-based high resolution measurements. Recent ISO results showed the u

  13. Surface Investigation of Photo-Degraded Wood by Colour Monitoring, Infrared Spectroscopy, and Hyperspectral Imaging

    Directory of Open Access Journals (Sweden)

    Giorgia Agresti

    2013-01-01

    Full Text Available The aim of this investigation is to study the changes occurring on the surface of poplar wood exposed to artificial irradiation in a Solar Box. Colour changes were monitored with a reflectance spectrophotometer. Surface chemical modifications were evaluated by measuring the infrared spectra. Hyperspectral imaging was also applied to study the surface wood changes in the visible-near infrared and the short wave infrared wavelength ranges. The data obtained from the different techniques were compared to find the possible correlations in order to evaluate the applicability of the Hyperspectral imaging to investigate wood modifications in a non-invasive modality. The study of colour changes showed an important variation due to photo-irradiation which is the greatest change occurring within the first 24 hours. Infrared spectroscopy revealed that lignin degrades mainly in the first 48 hours. Concerning Hyperspectral imaging, the spectral features in the visible-near infrared range are mainly linked to the spectral shape, whereas in the short wave infrared cellulose and lignin affect shape and reflectance levels. The proposed approach showed that a correlation can be established between colour variation and wood degradation in the visible-near infrared range; furthermore in the short wave infrared region surface chemical changes can be assessed.

  14. Effects of Sample Preparation on the Infrared Reflectance Spectra of Powders

    Energy Technology Data Exchange (ETDEWEB)

    Brauer, Carolyn S.; Johnson, Timothy J.; Myers, Tanya L.; Su, Yin-Fong; Blake, Thomas A.; Forland, Brenda M.

    2015-05-22

    While reflectance spectroscopy is a useful tool in identifying molecular compounds, laboratory measurement of solid (particularly powder) samples often is confounded by sample preparation methods. For example, both the packing density and surface roughness can have an effect on the quantitative reflectance spectra of powdered samples. Recent efforts in our group have focused on developing standard methods for measuring reflectance spectra that accounts for sample preparation, as well as other factors such as particle size and provenance. In this work, the effect of preparation method on sample reflectivity was investigated by measuring the directional-hemispherical spectra of samples that were hand-packed as well as pressed into pellets using an integrating sphere attached to a Fourier transform infrared spectrometer. The results show that the methods used to prepare the sample have a substantial effect on the measured reflectance spectra, as do other factors such as particle size.

  15. Infrared Spectroscopy in the Study of Renal Lithiasis

    Science.gov (United States)

    Fernández-Almeida, Jesús; Fernández-Gacio, Ana; Marcos, Carlos F.; Fernández-Gacio, Maira

    2003-08-01

    Infrared spectroscopic analysis of urinary stones is presented as a laboratory experiment for undergraduate students studying life sciences. Infrared spectroscopy, usually combined with the observation of macroscopic and microscopic features, is the preferred tool for unequivocal determination of renal stones composition. In this paper we represent and discuss the IR spectra of some of the most common types of urinary calculi occurring in humans and domestic animals.

  16. Infrared absorption spectroscopy and chemical kinetics of free radicals

    Energy Technology Data Exchange (ETDEWEB)

    Curl, R.F.; Glass, G.P. [Rice Univ., Houston, TX (United States)

    1993-12-01

    This research is directed at the detection, monitoring, and study of chemical kinetic behavior by infrared absorption spectroscopy of small free radical species thought to be important intermediates in combustion. During the last year, infrared kinetic spectroscopy using excimer laser flash photolysis and color-center laser probing has been employed to study the high resolution spectrum of HCCN, the rate constant of the reaction between ethynyl (C{sub 2}H) radical and H{sub 2} in the temperature region between 295 and 875 K, and the recombination rate of propargyl (CH{sub 2}CCH) at room temperature.

  17. Infrared and Raman Spectroscopy Principles and Spectral Interpretation

    CERN Document Server

    Larkin, Peter

    2011-01-01

    Infrared and Raman Spectroscopy: Principles and Spectral Interpretation explains the background, core principles and tests the readers understanding of the important techniques of Infrared and Raman Spectroscopy. These techniques are used by chemists, environmental scientists, forensic scientists etc to identify unknown chemicals. In the case of an organic chemist these tools are part of an armory of techniques that enable them to conclusively prove what compound they have made, which is essential for those being used in medical applications. The book reviews basic principles, instrumentation

  18. Remote sensing of vegetation water content using shortwave infrared reflectances

    Science.gov (United States)

    Hunt, E. Raymond, Jr.; Yilmaz, M. Tugrul

    2007-09-01

    Vegetation water content is an important biophysical parameter for estimation of soil moisture from microwave radiometers. One of the objectives of the Soil Moisture Experiments in 2004 (SMEX04) and 2005 (SMEX05) were to develop and test algorithms for a vegetation water content data product using shortwave infrared reflectances. SMEX04 studied native vegetation in Arizona, USA, and Sonora, Mexico, while SMEX05 studied corn and soybean in Iowa, USA. The normalized difference infrared index (NDII) is defined as (R 850 - R 1650)/(R 800 + R 1650), where R 850 is the reflectance in the near infrared and R1650 is the reflectance in the shortwave infrared. Simulations using the Scattering by Arbitrarily Inclined Leaves (SAIL) model indicated that NDII is sensitive to surface moisture content. From Landsat 5 Thematic Mapper and other imagery, NDII is linear with respect to foliar water content with R2 = 0.81. The regression standard error of the y estimate is 0.094 mm, which is equivalent to about a leaf area index of 0.5 m2 m -2. Based on modeling the dynamic water flow through plants, the requirement for detection of water stress is about 0.01 mm, so detection of water stress may not be possible. However, this standard error is accurate for input into the tau-omega model for soil moisture. Therefore, NDII may be a robust backup algorithm for MODIS as a standard data product.

  19. Infrared heterodyne spectroscopy of atmospheric ozone

    Science.gov (United States)

    Frerking, M. A.; Muehlner, D. J.

    1977-01-01

    The absorption spectrum of atmospheric ozone is measured within a 1/cm region at 1100/cm, using an IR heterodyne detector (spectrometer with CO2 local oscillator) developed for astronomical work. Absorption spectra obtained by passing radiation from the tunable diode laser through an absorption cell, heterodyne spectra of atmospheric ozone, and a predicted atmospheric spectrum are compared. Water vapor absorbing in the region of interest (1100/cm) is also considered. Preliminary results encourage the use of diode laser local oscillators in tunable heterodyne detector systems for spectroscopy of atmospheric ozone and remote high-resolution spectroscopy of atmospheric constituents and pollutants.

  20. Near-infrared spectroscopy for cocrystal screening

    DEFF Research Database (Denmark)

    Allesø, Morten; Velaga, Sitaram; Alhalaweh, Amjad

    2008-01-01

    (PCA) was applied. Successful use of NIR/PCA was possible only through the inclusion of a set of reference mixtures of parent and guest molecules representing possible solid-state outcomes from the cocrystal screening. The practical hurdle related to the need for reference mixtures seems to restrict...... the analytical potential of NIR spectroscopy for cocrystal screening using Raman spectroscopy as a comparative method. Indomethacin was used as the parent molecule, while saccharin and l-aspartic acid were chosen as guest molecules. Molar ratios of 1:1 for each system were subjected to two types of preparative...

  1. Advances in Mid-Infrared Spectroscopy for Chemical Analysis

    Science.gov (United States)

    Haas, Julian; Mizaikoff, Boris

    2016-06-01

    Infrared spectroscopy in the 3-20 μm spectral window has evolved from a routine laboratory technique into a state-of-the-art spectroscopy and sensing tool by benefitting from recent progress in increasingly sophisticated spectra acquisition techniques and advanced materials for generating, guiding, and detecting mid-infrared (MIR) radiation. Today, MIR spectroscopy provides molecular information with trace to ultratrace sensitivity, fast data acquisition rates, and high spectral resolution catering to demanding applications in bioanalytics, for example, and to improved routine analysis. In addition to advances in miniaturized device technology without sacrificing analytical performance, selected innovative applications for MIR spectroscopy ranging from process analysis to biotechnology and medical diagnostics are highlighted in this review.

  2. Characterization of waste rock associated with acid drainage at the Penn Mine, California, by ground-based visible to short-wave infrared reflectance spectroscopy assisted by digital mapping

    Science.gov (United States)

    Montero, S.I.C.; Brimhall, G.H.; Alpers, C.N.; Swayze, G.A.

    2005-01-01

    Prior to remediation at the abandoned Cu-Zn Penn Mine in the Foothills massive sulfide belt of the Sierra Nevada, CA, acid mine drainage (AMD) was created, in part, by the subaerial oxidation of sulfides exposed on several waste piles. To support remediation efforts, a mineralogical study of the waste piles was undertaken by acquiring reflectance spectra (measured in the visible to short-wave infrared range of light (0.35-2.5 ??m) using a portable, digitally integrated pen tablet PC mapping system with differential global positioning system and laser rangefinder support. Analysis of the spectral data made use of a continuum removal and band-shape comparison method, and of reference spectral libraries of end-member minerals and mineral mixtures. Identification of secondary Fe-bearing minerals focused on band matching in the region between 0.43 and 1.3 ??m. Identification of sheet and other silicates was based on band-shape analysis in the region between 1.9 and 2.4 ??m. Analysis of reflectance spectra of characterized rock samples from the mine helped in gauging the spectral response to particle size and mixtures. The resulting mineral maps delineated a pattern of accumulation of secondary Fe minerals, wherein centers of copiapite and jarosite that formed at low pH (mine drainage into the environment, as well as the effectiveness of the mapping method to detect subtle changes in surface mineralogy and to produce maps useful to agencies responsible for remediating the site. ?? 2004 Elsevier B.V. All rights reserved.

  3. Infrared reflectance spectra: Effects of particle size, provenance and preparation

    Energy Technology Data Exchange (ETDEWEB)

    Su, Yin-Fong; Myers, Tanya L.; Brauer, Carolyn S.; Blake, Thomas A.; Forland, Brenda M.; Szecsody, James E.; Johnson, Timothy J.

    2014-09-22

    We have recently developed methods for making more accurate infrared total and diffuse directional - hemispherical reflectance measurements using an integrating sphere. We have found that reflectance spectra of solids, especially powders, are influenced by a number of factors including the sample preparation method, the particle size and morphology, as well as the sample origin. On a quantitative basis we have investigated some of these parameters and the effects they have on reflectance spectra, particularly in the longwave infrared. In the IR the spectral features may be observed as either maxima or minima: In general, upward-going peaks in the reflectance spectrum result from strong surface scattering, i.e. rays that are reflected from the surface without bulk penetration, whereas downward-going peaks are due to either absorption or volume scattering, i.e. rays that have penetrated or refracted into the sample interior and are not reflected. The light signals reflected from solids usually encompass all such effects, but with strong dependencies on particle size and preparation. This paper measures the reflectance spectra in the 1.3 – 16 micron range for various bulk materials that have a combination of strong and weak absorption bands in order to observe the effects on the spectral features: Bulk materials were ground with a mortar and pestle and sieved to separate the samples into various size fractions between 5 and 500 microns. The median particle size is demonstrated to have large effects on the reflectance spectra. For certain minerals we also observe significant spectral change depending on the geologic origin of the sample. All three such effects (particle size, preparation and provenance) result in substantial change in the reflectance spectra for solid materials; successful identification algorithms will require sufficient flexibility to account for these parameters.

  4. Predição da composição química de bermudas (Cynodon spp. pela espectroscopia de reflectância no infravermelho proximal Prediction of chemical composition of Cynodon spp. by near infrared reflectance spectroscopy

    Directory of Open Access Journals (Sweden)

    Roberto Serena Fontaneli

    2004-08-01

    Full Text Available Diversos cultivares de Cynodon dactylon têm sido cultivados no Rio Grande do Sul para alimentação do rebanho leiteiro, na forma de pastejo ou feno. A rápida determinação do valor nutritivo dessas forrageiras pode ser útil para seu manejo e para o planejamento da dieta dos animais. Este trabalho teve como objetivo desenvolver curvas de calibração para análise do valor nutritivo de quatro cultivares de Cynodon (Tifton 68, Tifton 85, Florakirk, Coastcross, utilizando o método de reflectância no infravermelho proximal (NIRS. Foram utilizadas 129 amostras de forragem verde, coletadas e analisadas entre 1998 e 2001. Os coeficientes de determinação para proteína bruta, fibra insolúvel em detergente neutro, fibra insolúvel em detergente ácido, matéria seca, cálcio, fósforo, potássio e magnésio foram, respectivamente: 0,98; 0,97; 0,99; 1; 0,92; 0,97; 0,99 e 0,72%. Os erros-padrão de calibração foram de 0,38; 0,60; 0,35; 0,14; 0,02; 0,01; 0,05 e 0,01%, respectivamente. As equações obtidas foram consideradas de excelente resolução para todos os parâmetros estimados, o que indica a acurácia do método para a espécie avaliada.Many Cynodon dactylon cultivars have been cultivated in Rio Grande do Sul state to be used as pasture or hay to feed dairy cattle. Quick determination of the nutritional value of these forages would be valuable for management and diet planning. This work had the objective to develop calibration curves for analysis of the nutritional value of four Cynodon cultivars (Tifton 68, Tifton 85, Florakirk, Coastcross, using near infrared reflectance spectroscopy (NIRS. A total of 129 fresh samples of green pasture were collected and analyzed from 1998 to 2001. The determination coefficients for crude protein, neutral detergent fiber, acid detergent fiber, dry matter, calcium, phosphorus, potash and magnesium were, respectively, .98, .97, .99, 1, .92, .97, .99 and .72%. The calibration standard error for the same

  5. Nondestructive Analysis of Crude Starch in hole Kernel Maize by Near Infrared Reflectance Spectroscopy%近红外光谱法非破坏性测定玉子粒粗淀粉含量的研究

    Institute of Scientific and Technical Information of China (English)

    方彦

    2011-01-01

    The study was conducted to investigate the feasibility of measuring crude starch contents in intact seeds of maize by near infrared reflectance spoctroscopy (NIRS). The chemometric method of partial least square (PLS) regression was used. The result showed that there was a remarkable positive correlation between the predicted values and the chemical values. The correlation coefficients to chemical values in calibration set and validation set were 0. 9610 and 0.9820 ,respectively. The standard error of calibration (SEC) was 0. 707 ,and the error of validation (SEP) was 0. 666. The Calibration model was accurate.%采用偏最小二乘回归法,对近红外光谱法测定玉米完整子粒粗淀粉含量的可行性进行研究.结果表明,定标集和检验集的预测值与化学测定值间均达极显著正相关,相关系数分别为0.9610和0.9820,并具有较小的定标标准差和预测标准差,分别为0.707和0.666.所建立的校正模型具有较高的预测精度.

  6. Dielectric spectroscopy of Ba(B1/2scriptB1/2script)O3 complex perovskite ceramics: Correlations between ionic parameters and microwave dielectric properties. I. Infrared reflectivity study (1012-1014 Hz)

    Science.gov (United States)

    Zurmühlen, Rudolf; Petzelt, Jan; Kamba, Stanislav; Voitsekhovskii, Valentin V.; Colla, Enrico; Setter, Nava

    1995-05-01

    An attempt has been undertaken to find a correlation between ionic parameters of ceramic materials and their complex permittivity at microwave frequencies. Ten Ba(B1/2'B1/2`)O3 complex perovskite compounds (B'=Y3+, In3+, Nd3+, Gd3+; B`=Nb5+, Ta5+ and B'=Mg2+, Cd2+, B`=W6+) are compared in order to study the effect of ionic radii, mass, and valence state on dielectric properties. Fourier transform infrared reflectivity spectra in the 30-4000 cm-1 range were measured and evaluated by means of Kramers-Kronig analysis and classical oscillator fit. The data were extrapolated below the measured frequency range to estimate the intrinsic microwave losses. The correlations between loss, permittivity, ionic size, mass, and effective charge and polar-phonon mode parameters were investigated. Ionic size was revealed to be the most important parameter, determining the tolerance factor of the structure packing and through this controlling the phonon frequencies and dampings as well as the extrapolated low-frequency intrinsic permittivity and loss. Nb5+ ions showed systematically higher dampings and greater tendencies towards disorder in comparison with Ta5+ compounds with the same tolerance factor. A steep increase in extrapolated loss with increasing permittivity was observed.

  7. Infrared spectroscopy of trapped hydrogen in metal-organic-frameworks

    Science.gov (United States)

    Fitzgerald, Stephen; Allen, Kelty; Landerman, Patrick; Rowsell, Jesse

    2007-03-01

    We present a novel use of diffuse reflectance infrared spectroscopy to study the quantum dynamics of molecular hydrogen trapped within metal-organic-framework (MOF) hosts. This technique is particularly useful in the context of hydrogen storage since it provides detailed information about the intermolecular potential at the binding site. The spectra consist of quite sharp bands associated with the quantized vibrational and rotational motion of the trapped hydrogen. The vibrational bands are redshifted relative to the gas phase while the rotational sidebands contain an additional fine structure due to the orientational dependence of the binding potential. Results on MOF-5 reveal the presence of two primary binding sites. The first saturates at a loading concentration on the order of 4 H2 per Zn ion and has a binding energy of roughly 4 kJ/mole. The second has a somewhat lower binding energy. Both site produce an ortho to para conversion rate on the order of 30-50 % per hour.

  8. Quantitative analysis of peanut oil content in ternary blended edible oil using near infrared spectroscopy

    Science.gov (United States)

    Chen, Huacai; Liu, Fuli; Wang, Zhilan; Jin, Shangzhong

    2008-03-01

    Calibration models of quantitative analysis of peanut oil content in ternary blended edible oil by near infrared spectroscopy were built using partial least square (PLS) regression. A total of 92 samples blended with three kinds of pure oil in different proportion (V/V) were prepared. Near infrared diffuse reflectance spectra of the samples were collected over 4 000 cm -1-10 000 cm -1 spectral region with a FT-NIR spectrometer. A calibration model of prediction to the peanut oil content was established with PLS using the original spectra and validated with leave-one-out cross validation method. The correlation coefficient and the RMSEC of the model were 0.9926 and 2.91%, respectively. The result showed that near infrared spectroscopy could be an ideal tool for fast determination to the peanut oil content in blended edible oil.

  9. The Influence of Particle Size on Infrared Reflectance Spectra

    Energy Technology Data Exchange (ETDEWEB)

    Myers, Tanya L.; Brauer, Carolyn S.; Su, Yin-Fong; Blake, Thomas A.; Johnson, Timothy J.; Richardson, Robert L.

    2014-06-13

    Reflectance spectra of solids are influenced by the absorption coefficient as well as the particle size and morphology. In the infrared, spectral features may be observed as either maxima or minima: in general, the upward-going peaks in the reflectance spectrum result from surface scattering, which are rays that have reflected from the surface without penetration, whereas downward-going peaks result from either absorption or volume scattering, i.e. rays that have penetrated into the sample or refracted into the sample interior and are not reflected. The light signal reflected from solids usually encompasses all these effects which include dependencies on particle size, morphology and sample density. This paper measures the reflectance spectra in the 1.3 – 16 micron range for various bulk materials that have a combination of strong and weak absorption bands in order to understand the effects on the spectral features as a function of the mean grain size of the sample. The bulk materials were ground with a mortar and pestle and then sieved to separate the samples into various size fractions: 0-45, 45-90, 90-180, 180-250, 250-500, and >500 microns. The directional-hemispherical spectra were recorded using a Fourier transform infrared spectrometer equipped with an integrating sphere to measure the reflectance for all of the particle-size fractions. We have studied both organic and inorganic materials, but this paper focuses on inorganic salts, NaNO3 in particular. Our studies clearly show that particle size has an enormous influence on the measured reflectance spectra for bulk materials and that successful identification requires sufficient representative reflectance data so as to include the particle size(s) of interest. Origins of the effects are discussed.

  10. Galileo infrared imaging spectroscopy measurements at venus

    Science.gov (United States)

    Carlson, R.W.; Baines, K.H.; Encrenaz, Th.; Taylor, F.W.; Drossart, P.; Kamp, L.W.; Pollack, James B.; Lellouch, E.; Collard, A.D.; Calcutt, S.B.; Grinspoon, D.; Weissman, P.R.; Smythe, W.D.; Ocampo, A.C.; Danielson, G.E.; Fanale, F.P.; Johnson, T.V.; Kieffer, H.H.; Matson, D.L.; McCord, T.B.; Soderblom, L.A.

    1991-01-01

    During the 1990 Galileo Venus flyby, the Near Infrared Mapping Spectrometer investigated the night-side atmosphere of Venus in the spectral range 0.7 to 5.2 micrometers. Multispectral images at high spatial resolution indicate substantial cloud opacity variations in the lower cloud levels, centered at 50 kilometers altitude. Zonal and meridional winds were derived for this level and are consistent with motion of the upper branch of a Hadley cell. Northern and southern hemisphere clouds appear to be markedly different. Spectral profiles were used to derive lower atmosphere abundances of water vapor and other species.

  11. Position Detection Based on Intensities of Reflected Infrared Light

    DEFF Research Database (Denmark)

    Christensen, Henrik Vie

    This thesis focuses on development of methods for using infrared sensors for position detection. There exist various methods where optical sensors are used to give position estimates, many utilizing multiple cameras. The overall approach in this thesis is to base a position detection sensor system...... challenge of this work is to reconstruct the object position based on knowledge of the emitted and received signals. Methods for reconstructing the object position has been developed for both 3D space and 2D space. The method for position reconstruction in 3D space is based on a 3D Reflection Map Model....... The 3D Reflection Map Model is developed to model the intensities of light reflected by a spherical object. The 3D object position is reconstructed by searching the parameter space of the 3D Reflection Map Model. The position reconstruction for the 2D space is based on simple calculations on the direct...

  12. Waiting Time Dynamics in Two-Dimensional Infrared Spectroscopy

    NARCIS (Netherlands)

    Jansen, Thomas L. C.; Knoester, Jasper

    We review recent work on the waiting time dynamics of coherent two-dimensional infrared (2DIR) spectroscopy. This dynamics can reveal chemical and physical processes that take place on the femto- and picosecond time scale, which is faster than the time scale that may be probed by, for example,

  13. A polarized Infrared Spectroscopy Studies of Waterborne Polyurethane Orientation

    Institute of Scientific and Technical Information of China (English)

    Jin Guangkui; Cui Liyan; Yao Hongwei

    2015-01-01

    In this article,we prepare waterborne polyurethane(WPU)by polycarbonate diol,polyoxytetramethylene,dimethylol propionic acid and isophorone diisocyanate.We studied the stretch-oriented behavior of waterborne polyurethane films by universal tensile testing machine and FT-IR. And we analyzed the behavior of polyurethane orientation by infrared dichroism spectroscopy.

  14. Social Perception in Infancy: A Near Infrared Spectroscopy Study

    Science.gov (United States)

    Lloyd-Fox, Sarah; Blasi, Anna; Volein, Agnes; Everdell, Nick; Elwell, Claire E.; Johnson, Mark H.

    2009-01-01

    The capacity to engage and communicate in a social world is one of the defining characteristics of the human species. While the network of regions that compose the social brain have been the subject of extensive research in adults, there are limited techniques available for monitoring young infants. This study used near infrared spectroscopy to…

  15. WW Domain Folding Complexity Revealed by Infrared Spectroscopy

    Science.gov (United States)

    2015-01-01

    Although the intrinsic tryptophan fluorescence of proteins offers a convenient probe of protein folding, interpretation of the fluorescence spectrum is often difficult because it is sensitive to both global and local changes. Infrared (IR) spectroscopy offers a complementary measure of structural changes involved in protein folding, because it probes changes in the secondary structure of the protein backbone. Here we demonstrate the advantages of using multiple probes, infrared and fluorescence spectroscopy, to study the folding of the FBP28 WW domain. Laser-induced temperature jumps coupled with fluorescence or infrared spectroscopy have been used to probe changes in the peptide backbone on the submillisecond time scale. The relaxation dynamics of the β-sheets and β-turn were measured independently by probing the corresponding IR bands assigned in the amide I region. Using these wavelength-dependent measurements, we observe three kinetics phases, with the fastest process corresponding to the relaxation kinetics of the turns. In contrast, fluorescence measurements of the wild-type WW domain and tryptophan mutants exhibit single-exponential kinetics with a lifetime that corresponds to the slowest phase observed by infrared spectroscopy. Mutant sequences provide evidence of an intermediate dry molten globule state. The slowest step in the folding of this WW domain is the tight packing of the side chains in the transition from the dry molten globule intermediate to the native structure. This study demonstrates that using multiple complementary probes enhances the interpretation of protein folding dynamics. PMID:25121968

  16. Gum Arabic authentication and mixture quantification by near infrared spectroscopy

    DEFF Research Database (Denmark)

    Dong, Yongjiang; Sørensen, Klavs Martin; He, Sailing

    2017-01-01

    A rapid and reliable method is developed for Gum Arabic authentication based on Near Infrared (NIR) spectroscopy and chemometric methods. On a large industrial collection of authentic gum Arabics, the two major Acacia gum species, Acacia senegal and Acacia seyal could be assigned perfectly...

  17. Near-infrared spectroscopy (NIRS) in a piglet model

    DEFF Research Database (Denmark)

    Clausen, Nicola Groes; Spielmann, Nelly; Ringer, Simone K.

    2017-01-01

    by Medtronic (Schweiz) AG - 3053 Münchenbuchsee | Switzerland. 1. Murphy GS, Szokol JW, Marymont JH, Greenberg SB, Avram MJ, Vender JS, et al. Cerebral oxygen desaturation events assessed by near-infrared spectroscopy during shoulder arthroscopy in the beach chair and lateral decubitus positions. Anesthesia...

  18. Social Perception in Infancy: A Near Infrared Spectroscopy Study

    Science.gov (United States)

    Lloyd-Fox, Sarah; Blasi, Anna; Volein, Agnes; Everdell, Nick; Elwell, Claire E.; Johnson, Mark H.

    2009-01-01

    The capacity to engage and communicate in a social world is one of the defining characteristics of the human species. While the network of regions that compose the social brain have been the subject of extensive research in adults, there are limited techniques available for monitoring young infants. This study used near infrared spectroscopy to…

  19. Improvement of sensitivity in continuous wave near infra-red spectroscopy systems by using silicon photomultipliers.

    Science.gov (United States)

    Pagano, Roberto; Libertino, Sebania; Sanfilippo, Delfo; Fallica, Giorgio; Lombardo, Salvatore

    2016-04-01

    We experimentally analyze the signal-to-noise ratio of continuous wave (CW) near infrared spectroscopy (NIRS) reflectance systems based on light emitting diodes and silicon photomultipliers for high performance low cost NIRS biomedical systems. We show that under suitable experimental conditions such systems exhibit a high SNR, which allows an SDS of 7 cm, to our knowledge the largest ever demonstrated in a CW-NIRs system.

  20. Polarimetry and infrared spectroscopy in the detection of low-volatility chemical threats

    Science.gov (United States)

    Petryk, Michael W. P.; Marenco, Armando J.

    2011-05-01

    The polarization modulation infrared reflection absorption spectroscopy (PMIRRAS) spectra of the nerve agents GB (O-isopropyl methylphosphonofluoridate) and GF (cyclohexyl methylphoshonofluoridate) were recorded for the first time. A comparison of these spectra with the nerve agent VX (ethyl S-2-diisopropylaminoethyl methylphosphonothiolate) and the spectra of some trialkyl phosphates indicates that it is easy to distinguish between chemical warfare agents and simulants on militarily-relevant surfaces using PMIRRAS.

  1. Low-temperature infrared spectroscopy of H2 in solid C60

    Science.gov (United States)

    Churchill, Hugh

    2007-03-01

    Diffuse reflectance infrared spectroscopy was used to probe the quantum dynamics of H2 trapped in a C60 lattice. Because free H2 is infrared inactive, features of the infrared spectra are induced solely through interactions with the host material and as such provide detailed information about the potential at the binding site. The design and construction of a cryogenic apparatus allowed the extension of previous room temperature measurements to temperatures as low as 10 K at pressures as high as 100 atm. The low temperature spectra contained much sharper peaks and a rich fine structure, enabling more precise determination of the details of the C60-H2 interaction potential. These studies of H2 in C60 inform hydrogen storage materials research in a broader context, as illustrated by the diffuse reflectance spectra of H2 in MOF-5.

  2. High resolution spectroscopy in the microwave and far infrared

    Science.gov (United States)

    Pickett, Herbert M.

    1990-01-01

    High resolution rotational spectroscopy has long been central to remote sensing techniques in atmospheric sciences and astronomy. As such, laboratory measurements must supply the required data to make direct interpretation of data for instruments which sense atmospheres using rotational spectra. Spectral measurements in the microwave and far infrared regions are also very powerful tools when combined with infrared measurements for characterizing the rotational structure of vibrational spectra. In the past decade new techniques were developed which have pushed high resolution spectroscopy into the wavelength region between 25 micrometers and 2 mm. Techniques to be described include: (1) harmonic generation of microwave sources, (2) infrared laser difference frequency generation, (3) laser sideband generation, and (4) ultrahigh resolution interferometers.

  3. Variable Temperature Infrared Spectroscopy Investigations of Benzoic Acid Desorption from Sodium and Calcium Montmorillonite Clays.

    Science.gov (United States)

    Nickels, Tara M; Ingram, Audrey L; Maraoulaite, Dalia K; White, Robert L

    2015-12-01

    Processes involved in thermal desorption of benzoic acid from sodium and calcium montmorillonite clays are investigated by using variable temperature diffuse reflection Fourier transform infrared spectroscopy (DRIFTS). By monitoring the temperature dependence of infrared absorbance bands while heating samples, subtle changes in molecular vibrations are detected and employed to characterize specific benzoic acid adsorption sites. Abrupt changes in benzoic acid adsorption site properties occur for both clay samples at about 125 °C. Difference spectra absorbance band frequency variations indicate that adsorbed benzoic acid interacts with interlayer cations through water bridges and that these interactions can be disrupted by the presence of organic anions, in particular, benzoate.

  4. [Investigation of fibrous cultural materials by infrared spectroscopy].

    Science.gov (United States)

    Luo, Xi-yun; Du, Yi-ping; Shen, Mei-hua; Zhang, Wen-qing; Zhou, Xin-guang; Fang, Shu-ying; Zhang, Xuan

    2015-01-01

    Cultural fibrous material includes both important categories, i. e. textile and paper, consisting of precious cultural materials in museum, such as costume, painting, and manuscript. In recent years more and more connoisseur and conservator's concerns are, through nondestructive method, the authenticity and the ageing identification of these cultural relics especially made from fragile materials. In this research, we used attenuated total reflection infrared spectroscopy to identify five traditional textile fibers, alongside cotton, linen, wool, mulberry silk and tussah silk, and another five paper fibers alongside straw, wheat straw, long qisong, Chinese alpine rush and mulberry bar, which are commonly used for making Chinese traditional xuan paper. The research result showed that the animal fiber (wool, mulberry silk and tussah silk) and plant fiber (cotton and linen) were easier to be distinguished by comparing the peaks at 3 280 cm-1 belonging to NH stretching vibration and a serious peaks related to amide I to amide III. In the spectrum of wool, the peak at 1 076 cm-1 was assigned to the S-O stretching vibration absorption of cystine in wool structure and can be used to tell wool from silk. The spectrum of mulberry silk and tussah silk seems somewhat difficult to be identified, as well as the spectrum of cotton and linen. Five rural paper fibers all have obvious characteristic peaks at 3 330, 2 900 cm-1 which are related to OH and CH stretching vibration. In the fingerprint wavenumber range of 1 600 - 800 cm, the similar peaks also appeared at 1 370, 1 320 cm-1 and 1 162, 1 050 cm-1, both group peaks respectively are related to CH and CO vibration in the structure of cellulose and hemicellulose in paper fibers. Although there is more similarity of the infrared spectroscopy of these 5 paper fibers, some tiny difference in absorbance also can be found at 3 300 cm-1 and in the fingerprint range at 1 332, 1 203, and 1 050 cm-1 which are related to C-O-C vibration

  5. Direct determination of sorbitol and sodium glutamate by attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) in the thermostabilizer employed in the production of yellow-fever vaccine.

    Science.gov (United States)

    de Castro, Eduardo da S G; Cassella, Ricardo J

    2016-05-15

    Reference methods for quality control of vaccines usually require treatment of the samples before analysis. These procedures are expensive, time-consuming, unhealthy and require careful manipulation of the sample, making them a potential source of analytical errors. This work proposes a novel method for the quality control of thermostabilizer samples of the yellow fever vaccine employing attenuated total reflectance Fourier transform infrared spectrometry (ATR-FTIR). The main advantage of the proposed method is the possibility of direct determination of the analytes (sodium glutamate and sorbitol) without any pretreatment of the samples. Operational parameters of the FTIR technique, such as the number of accumulated scans and nominal resolution, were evaluated. The best conditions for sodium glutamate were achieved when 64 scans were accumulated using a nominal resolution of 4 cm(-1). The measurements for sodium glutamate were performed at 1347 cm(-1) (baseline correction between 1322 and 1369 cm(-1)). In the case of sorbitol, the measurements were done at 890cm(-1) (baseline correction between 825 and 910 cm(-1)) using a nominal resolution of 2 cm(-1) with 32 accumulated scans. In both cases, the quantitative variable was the band height. Recovery tests were performed in order to evaluate the accuracy of the method and recovery percentages in the range 93-106% were obtained. Also, the methods were compared with reference methods and no statistical differences were observed. The limits of detection and quantification for sodium glutamate were 0.20 and 0.62% (m/v), respectively, whereas for sorbitol they were 1 and 3.3% (m/v), respectively.

  6. Infrared spectroscopy of exoplanets: observational constraints.

    Science.gov (United States)

    Encrenaz, Thérèse

    2014-04-28

    The exploration of transiting extrasolar planets is an exploding research area in astronomy. With more than 400 transiting exoplanets identified so far, these discoveries have made possible the development of a new research field, the spectroscopic characterization of exoplanets' atmospheres, using both primary and secondary transits. However, these observations have been so far limited to a small number of targets. In this paper, we first review the advantages and limitations of both primary and secondary transit methods. Then, we analyse what kind of infrared spectra can be expected for different types of planets and discuss how to optimize the spectral range and the resolving power of the observations. Finally, we propose a list of favourable targets for present and future ground-based observations.

  7. Computing protein infrared spectroscopy with quantum chemistry.

    Science.gov (United States)

    Besley, Nicholas A

    2007-12-15

    Quantum chemistry is a field of science that has undergone unprecedented advances in the last 50 years. From the pioneering work of Boys in the 1950s, quantum chemistry has evolved from being regarded as a specialized and esoteric discipline to a widely used tool that underpins much of the current research in chemistry today. This achievement was recognized with the award of the 1998 Nobel Prize in Chemistry to John Pople and Walter Kohn. As the new millennium unfolds, quantum chemistry stands at the forefront of an exciting new era. Quantitative calculations on systems of the magnitude of proteins are becoming a realistic possibility, an achievement that would have been unimaginable to the early pioneers of quantum chemistry. In this article we will describe ongoing work towards this goal, focusing on the calculation of protein infrared amide bands directly with quantum chemical methods.

  8. Nanomechanical Infrared Spectroscopy with Vibrating Filters for Pharmaceutical Analysis

    DEFF Research Database (Denmark)

    Kurek, Maksymilian; Carnoy, Matthias; Larsen, Peter Emil

    2017-01-01

    Standard infrared spectroscopy techniques are well-developed and widely used. However, they typically require milligrams of sample and can involve time-consuming sample preparation. A promising alternative is represented by nanomechanical infrared spectroscopy (NAM-IR) based on the photothermal...... response of a nanomechanical resonator, which enables the chemical analysis of picograms of analyte directly from a liquid solution in only a few minutes. Herein, we present NAM-IR using perforated membranes (filters). The method was tested with the pharmaceutical compound indomethacin to successfully...... perform a chemical and morphological analysis on roughly 100 pg of sample. With an absolute estimated sensitivity of 109±15 fg, the presented method is suitable for ultrasensitive vibrational spectroscopy....

  9. Bird sexing by Fourier transform infrared spectroscopy

    Science.gov (United States)

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

    2010-02-01

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

  10. Mass loss from red giants - Infrared spectroscopy

    Science.gov (United States)

    Wannier, P. G.

    1985-01-01

    A discussion is presented of IR spectroscopy, particularly high-resolution spectroscopy in the approximately 1-20 micron band, as it impacts the study of circumstellar envelopes. The molecular bands within this region contain an enormous amount of information, especially when observed with sufficient resolution to obtain kinematic information. In a single spectrum, it is possible to resolve lines from up to 50 different rotational/vibrational levels of a given molecule and to detect several different isotopic variants. When high resolution techniques are combined with mapping techniques and/or time sequence observations of variable stars, the resulting information can paint a very detailed picture of the mass-loss phenomenon. To date, near-IR observations have been made of 20 molecular species. CO is the most widely observed molecule and useful information has been gleaned from the observed rotational excitation, kinematics, time variability and spatial structure of its lines. Examples of different observing techniques are discussed in the following sections.

  11. Determinação de sibutramina em formas farmacêuticas através de espectroscopia no infravermelho com refletância difusa e métodos de calibração multivariada Determination of sibutramine in pharmaceutical formulations by diffuse reflectance infrared spectroscopy and multivariate calibration methods

    Directory of Open Access Journals (Sweden)

    Daniela Florencio Maluf

    2010-01-01

    Full Text Available The goal of this work is the development and validation of an analytical method for fast quantification of sibutramine in pharmaceutical formulations, using diffuse reflectance infrared spectroscopy and partial least square regression. The multivariate model was elaborated from 22 mixtures containing sibutramine and excipients (lactose, microcrystalline cellulose, colloidal silicon dioxide and magnesium stearate and using fragmented (750-1150/ 1350-1500/ 1850-1950/ 2600-2900 cm-1 and smoothing spectral data. Using 10 latent variables, excellent predictive capacity were observed in the calibration (n=20, RMSEC=0.004, R= 0.999 and external validation (n=5, RMSEC= 9.36, R=0.999 phases. In the analysis of synthetic mixtures the precision (SD=3,47% was compatible with the rules of the Agencia Nacional de Vigilância Sanitária (ANVISA-Brazil. In the analysis of commercial drugs good agreement was observed between spectroscopic and chromatographic methods.

  12. The impact of infrared arrays on 1-5 microns spectroscopy

    Science.gov (United States)

    Tokunaga, Alan

    1987-01-01

    The use of two-dimensional infrared arrays for astronomical imaging and spectroscopy is now occurring and immensely changing the field. In view of this 'revolution' in infrared astronomy, some of the implications for future infrared spectroscopy are discussed in this paper. A method is presented for comparing the infrared background to future spectrometers at 1-5 microns. Some of the current developments in infrared spectroscopy at Mauna Kea are discussed.

  13. Study on Determining the Content of All Kinds of Composition in the Natural Rock by Near Infrared Reflectance Spectroscopy%近红外光谱对天然岩石中矿物成分含量测定的研究

    Institute of Scientific and Technical Information of China (English)

    李军华; 吴炜; 何艳; 姚金铸; 吴晓红; 邓波

    2013-01-01

    The infrared reflectance spectroscopy from the sample simulating natural-rock prepared by kaolin, museovite and montmorillonite mixed-powders was obtained by a spectrometer. Spectral data preprocessing was done using SNV. Random forest mathematical modeling was used for predicting the components of rock samples. The smallest root mean square error of the predicted three types of rock composition were 0. 088 0, 0. 095 6 and 0. 121 2 respectively. The predictive studies showed that the application of near infrared diffuse reflectance spectroscopy to determining the content of the natural rocks and minerals of various rock composition is feasible. The study provides a theoretical basis for the rapid detection of the rock composition in the future.%使用近红外光谱仪获取由高岭土、白云母和蒙脱石三种岩石矿物粉末混合成的模拟天然岩石样本的近红外漫反射光谱信息,通过标准归一化(standard normal variable)的方法对光谱数据进行预处理,采用随机森林(random forest)进行数学建模,对岩石样本的组成成分进行预测,预测得到三种岩石成分最小均方根误差分别为:0.088 0,0.095 6,0.121 2.实验结果表明应用近红外漫反射光谱来测定天然岩石中各种矿物成分的含量是可行的,为今后岩石成分的快速检测提供了理论依据.

  14. Immersion Gratings for Infrared High-resolution Spectroscopy

    Science.gov (United States)

    Sarugaku, Yuki; Ikeda, Yuji; Kobayashi, Naoto; Kaji, Sayumi; Sukegawa, Takashi; Sugiyama, Shigeru; Nakagawa, Takao; Arasaki, Takayuki; Kondo, Sohei; Nakanishi, Kenshi; Yasui, Chikako; Kawakita, Hideyo

    2016-10-01

    High-resolution spectroscopy in the infrared wavelength range is essential for observations of minor isotopologues, such as HDO for water, and prebiotic organic molecules like hydrocarbons/P-bearing molecules because numerous vibrational molecular bands (including non-polar molecules) are located in this wavelength range. High spectral resolution enables us to detect weak lines without spectral line confusion. This technique has been widely used in planetary sciences, e.g., cometary coma (H2O, CO, and organic molecules), the martian atmosphere (CH4, CO2, H2O and HDO), and the upper atmosphere of gas giants (H3+ and organic molecules such as C2H6). Spectrographs with higher resolution (and higher sensitivity) still have a potential to provide a plenty of findings. However, because the size of spectrographs scales with the spectral resolution, it is difficult to realize it.Immersion grating (IG), which is a diffraction grating wherein the diffraction surface is immersed in a material with a high refractive index (n > 2), provides n times higher spectral resolution compared to a reflective grating of the same size. Because IG reduces the size of spectrograph to 1/n compared to the spectrograph with the same spectral resolution using a conventional reflective grating, it is widely acknowledged as a key optical device to realize compact spectrographs with high spectral resolution.Recently, we succeeded in fabricating a CdZnTe immersion grating with the theoretically predicted diffraction efficiency by machining process using an ultrahigh-precision five-axis processing machine developed by Canon Inc. Using the same technique, we completed a practical germanium (Ge) immersion grating with both a reflection coating on the grating surface and the an AR coating on the entrance surface. It is noteworthy that the wide wavelength range from 2 to 20 um can be covered by the two immersion gratings.In this paper, we present the performances and the applications of the immersion

  15. Red/near-infrared reflectance sensor system for detecting plants

    Science.gov (United States)

    Von Bargen, Kenneth; Meyer, George E.; Mortensen, David A.; Merritt, Steven J.; Woebbecke, David M.

    1993-05-01

    Growing plants, soil types, and surfaces and residues on a soil surface have distinct natural light reflectances. These reflectance characteristics have been determined using current spectroradiometry technology. Detection of plants is possible based upon the distinct reflectance characteristics of plants, soil, and residues. An optical plant reflectance sensor was developed which utilizes a pair of red and near infrared sensitive photodetectors to measure the radiancy from the plant and soil. Another pair of sensors measures radiancy from a highly radiant reference surface to accommodate varying intensities of the natural light. The ratio of the target and reference radiancies is the target reflectance. Optical filters were used to select the spectral bandwidth sensitivities for the red and NIR photodetectors. The reflectance values were digitized for incorporation into a normalized difference index in order to provide a stronger indication that a live plant is present within the field of view of the sensor. This sensor system was combined with a microcontroller for activating a solenoid controlled spray nozzle on a single unit prototype spot agricultural sprayer.

  16. Far-Infrared Spectroscopy of Weakly Bound Hydrated Cluster Molecules

    DEFF Research Database (Denmark)

    Andersen, Jonas

    -sized molecular clusters with water by means of far-infrared and terahertz neon matrix isolation spectroscopy. The embedding of non-covalent cluster molecules in solid cryogenic neon matrices at 2.8 K ensures a high sensitivity for direct spectroscopic observations of the large-amplitude intermolecular...... vibrational bands of the cluster molecules in the challenging far-infrared and terahertz spectral regions.A key parameter in the validation of the performance of theoretical predictions for weak non-covalent intermolecular interactions is the dissociation energy D0 that depends heavily on the class of large...

  17. Breast phantom for mammary tissue characterization by near infrared spectroscopy

    Science.gov (United States)

    Miranda, D. A.; Cristiano, K. L.; Gutiérrez, J. C.

    2013-11-01

    Breast cancer is a disease associated to a high morbidity and mortality in the entire world. In the study of early detection of breast cancer the development of phantom is so important. In this research we fabricate a breast phantom using a ballistic gel with special modifications to simulate a normal and abnormal human breast. Optical properties of woman breast in the near infrared region were modelled with the phantom we developed. The developed phantom was evaluated with near infrared spectroscopy in order to study its relation with breast tissue. A good optical behaviour was achieved with the model fabricated.

  18. NEWS: the near-infrared Echelle for wideband spectroscopy

    Science.gov (United States)

    Veyette, Mark J.; Muirhead, Philip S.; Hall, Zachary J.; Taylor, Brian; Ye, Jimmy

    2016-08-01

    We present an updated optical and mechanical design of NEWS: the Near-infrared Echelle for Wide-band Spectroscopy (formerly called HiJaK: the High-resolution J, H and K spectrometer), a compact, high-resolution, near-infrared spectrometer for 5-meter class telescopes. NEWS provides a spectral resolution of 60,000 and covers the full 0.8-2.5 μm range in 5 modes. We adopt a compact, lightweight, monolithic design and have developed NEWS to be mounted to the instrument cube at the Cassegrain focus of the new 4.3-meter Discovery Channel Telescope.

  19. NEWS: the near-infrared Echelle for wideband spectroscopy

    CERN Document Server

    Veyette, Mark; Hall, Zachary; Taylor, Brian; Ye, Jimmy

    2016-01-01

    We present an updated optical and mechanical design of NEWS: the Near-infrared Echelle for Wide-band Spectroscopy (formerly called HiJaK: the High-resolution J, H and K spectrometer), a compact, high-resolution, near-infrared spectrometer for 5-meter class telescopes. NEWS provides a spectral resolution of 60,000 and covers the full 0.8-2.5 micron range in 5 modes. We adopt a compact, lightweight, monolithic design and developed NEWS to be mounted to the instrument cube at the Cassegrain focus of the the new 4.3-meter Discovery Channel Telescope.

  20. Infrared spectroscopy of fullerene C60/anthracene adducts

    CERN Document Server

    Garcia-Hernandez, D A; Manchado, A

    2013-01-01

    Recent Spitzer Space Telescope observations of several astrophysical environments such as Planetary Nebulae, Reflection Nebulae, and R Coronae Borealis stars show the simultaneous presence of mid-infrared features attributed to neutral fullerene molecules (i.e., C60) and polycyclic aromatic hydrocarbons (PAHs). If C60 fullerenes and PAHs coexist in fullerene-rich space environments, then C60 may easily form adducts with a number of different PAH molecules; at least with catacondensed PAHs. Here we present the laboratory infrared spectra (~2-25 um) of C60 fullerene and anthracene Dies-Alder mono- and bis-adducts as produced by sonochemical synthesis. We find that C60/anthracene Diels-Alder adducts display spectral features strikingly similar to those from C60 (and C70) fullerenes and other unidentified infrared emission features. Thus, fullerene-adducts - if formed under astrophysical conditions and stable/abundant enough - may contribute to the infrared emission features observed in fullerene-containing circu...

  1. Near-infrared spectroscopy and microstructure of the scales of Sabethes ( Sabethes albiprivus (Diptera: Culicidae

    Directory of Open Access Journals (Sweden)

    Betina Westphal-Ferreira

    Full Text Available ABSTRACT Near-infrared spectroscopy and microstructure of the scales of Sabethes (Sabethes albiprivus (Diptera: Culicidae. Sabethes (Sabethes albiprivus Theobald individuals vary considerably in size and color of the reflections of the scales on their thorax, abdomen, antepronotal lobes and occiput. The goal of this study was to investigate and to characterize the differences in the color of the scales among preserved specimens and to analyze the differences in the microstructures of the scales that cover their bodies using near-infrared spectroscopy, and to evaluate whether the latter is efficient in distinguishing the populations. A total of 201 adult females were analyzed for the characterization of color patterns. In addition, absorbance spectra and scanning electron microscope images were obtained from them. As a result of color analysis, two variations were identified, one represented by specimens with yellow or green scales and the other with blue or purple scales. The same two variations were corroborated using NIRS. Analysis of the microstructure of the scales lining the mesonotum, occiput and antepronotal lobes resulted in the same variations. The three methodologies, near-infrared spectroscopy, scanning electron microscopy and coloration of the reflections of the scales revealed two variations within Sa. albiprivus.

  2. [Maize Hybrid Seed Purity Identification Based on Near Infrared Reflectance (NIR) and Transmittance (NIT) Spectra].

    Science.gov (United States)

    Li, Tian-xin; Jia, Shi-qiang; Liu, Xu; Zhao, Sheng-yi; Ran, Hang; Yan, Yan-lu; An, Dong

    2015-12-01

    This article explore the feasibility of using Near Infrared Reflectance (NIR) and Transmittance (NIT) Spectroscopy (908.1-1677.2 nm wavelength range) to identify maize hybrid purity, and compare the performance of NIR and NIT spectroscopy. Principle Component Analysis (PCA) and Orthogonal Linear Discriminant Analysis (OLDA) were used to reduce the dimension of spectra which have been pretreated by first derivative and vector normalization. The hybrid purity identification model of Nonghua101 and Jingyu16 were built by SVM. Models based on NIR spectra obtained correct identification rate as 100% and 90% for Nonghua101 and Jingyu16 respectively. But NIR spectra were greatly influenced by the placement of seeds, and there existed significant difference between NIR spectra of embryo and non-embryo side. Models based on NIT spectroscopy yielded correct identification rate as 98% both for Nonghua101 and Jingyu16. NIT spectra of embryo and non-embryo side were highly similar. The results indicate that it is feasible to identify maize hybrid purity based on NIR and NIT spectroscopy, and NIT spectroscopy is more suitable to analyze single seed kernel than NIR spectroscopy.

  3. Noninvasive detection of gas exchange rate by near infrared spectroscopy

    Science.gov (United States)

    Xu, Guodong; Mao, Zongzhen; Wang, Bangde

    2008-12-01

    In order to study the relationship among the oxygen concentration in skeletal muscle tissues and the heart rate (HR), oxygen uptake (VO2), respiratory exchange ratio (RER) during incremental running exercises on a treadmill, a near-infrared spectroscopy muscle oxygen monitor system is employed to measure the relative change in muscle oxygenation, with the heart rate, oxygen uptake, production of carbon dioxide (VCO2) and respiratory exchange ratio are recorded synchronously. The results indicate parameters mentioned above present regular changes during the incremental exercise. High correlations are discovered between relative change of oxy-hemoglobin concentration and heart rate, oxygen uptake, respiratory exchange ratio at the significance level (P=0.01). This research might introduce a new measurement technology and/or a novel biological monitoring parameter to the evaluation of physical function status, control the training intensity, estimation of the effectiveness of exercise. Keywords: near-infrared spectroscopy; muscle oxygen concentration; heart rate; oxygen uptake; respiratory exchange ratio.

  4. Cross Correlation Analysis of Multi-Channel Near Infrared Spectroscopy

    Directory of Open Access Journals (Sweden)

    Raul Fernandez Rojas

    2016-02-01

    Full Text Available In this paper we present the use of a signal proces sing technique to find dominant channels in near infrared spectroscopy (NIRS. Cross correlatio n is computed to compare measuring channels and identify delays among the channels. In addition, visual inspection was used to detect potential dominant channels. The results sho wed that the visual analysis exposed pain- related activations in the primary somatosensory co rtex (S1 after stimulation which is consistent with similar studies and the cross corre lation analysis found dominant channels on both cerebral hemispheres. The analysis also showed a relationship between dominant channels and neighbouring channels. Therefore, our results p resent a new method to detect dominant regions in the cerebral cortex using near-infrared spectroscopy. These results have also implications in the reduction of number of channels by eliminating irrelevant channels for the experiment

  5. Protein folding and misfolding shining light by infrared spectroscopy

    CERN Document Server

    Fabian, Heinz

    2012-01-01

    Infrared spectroscopy is a new and innovative technology to study protein folding/misfolding events in the broad arsenal of techniques conventionally used in this field. The progress in understanding protein folding and misfolding is primarily due to the development of biophysical methods which permit to probe conformational changes with high kinetic and structural resolution. The most commonly used approaches rely on rapid mixing methods to initiate the folding event via a sudden change in solvent conditions. Traditionally, techniques such as fluorescence, circular dichroism or visible absorption are applied to probe the process. In contrast to these techniques, infrared spectroscopy came into play only very recently, and the progress made in this field up to date which now permits to probe folding events over the time scale from picoseconds to minutes has not yet been discussed in a book. The aim of this book is to provide an overview of the developments as seen by some of the main contributors to the field...

  6. Environmental Affects on Surfactin Studied Using Multidimensional Infrared Spectroscopy

    Science.gov (United States)

    Nite, Jacob; Krummel, Amber

    2014-03-01

    Surfactin, a cyclic lipopeptide produced by Bacillus subtilis, is a pore forming toxin that has been studied in the literature extensively. It is known to exist in two different conformations, S1 and S2, which are thought to relate to surfactin's pore forming ability. The vibrational characteristics of surfactin have been studied using linear infrared spectroscopy as well as two-dimensional infrared spectroscopy in different environments. The environments probed were specifically chosen to mimic surfactin in an aqueous environment as well as a lipid membrane environment. The vibrational spectra were interpreted using transitional dipole coupling to relate the coupling evident in the data to the structural conformers obtained from NMR data. These measurements have been used to link the structural characteristics of surfactin to different solvent environments to gain insight into surfactin's pore forming ability mechanisms. Colorado State University. Maciel Fellowship.

  7. High reflected cubic cavity as long path absorption cell for infrared gas sensing

    Science.gov (United States)

    Yu, Jia; Gao, Qiang; Zhang, Zhiguo

    2014-10-01

    One direct and efficient method to improve the sensitivity of infrared gas sensors is to increase the optical path length of gas cells according to Beer-Lambert Law. In this paper, cubic shaped cavities with high reflected inner coating as novel long path absorption cells for infrared gas sensing were developed. The effective optical path length (EOPL) for a single cubic cavity and tandem cubic cavities were investigated based on Tunable Diode Laser Absorption Spectroscopy (TDLAS) measuring oxygen P11 line at 763 nm. The law of EOPL of a diffuse cubic cavity in relation with the reflectivity of the coating, the port fraction and side length of the cavity was obtained. Experimental results manifested an increase of EOPL for tandem diffuse cubic cavities as the decrease of port fraction of the connecting aperture f', and the EOPL equaled to the sum of that of two single cubic cavities at f'<0.01. The EOPL spectra at infrared wavelength range for different inner coatings including high diffuse coatings and high reflected metallic thin film coatings were deduced.

  8. Chemometric compositional analysis of phenolic compounds in fermenting samples and wines using different infrared spectroscopy techniques.

    Science.gov (United States)

    Aleixandre-Tudo, Jose Luis; Nieuwoudt, Helene; Aleixandre, Jose Luis; du Toit, Wessel

    2018-01-01

    The wine industry requires reliable methods for the quantification of phenolic compounds during the winemaking process. Infrared spectroscopy appears as a suitable technique for process control and monitoring. The ability of Fourier transform near infrared (FT-NIR), attenuated total reflectance mid infrared (ATR-MIR) and Fourier transform infrared (FT-IR) spectroscopies to predict compositional phenolic levels during red wine fermentation and aging was investigated. Prediction models containing a large number of samples collected over two vintages from several industrial fermenting tanks as well as wine samples covering a varying number of vintages were validated. FT-NIR appeared as the most accurate technique to predict the phenolic content. Although slightly less accurate models were observed, ATR-MIR and FT-IR can also be used for the prediction of the majority of phenolic measurements. Additionally, the slope and intercept test indicated a systematic error for the three spectroscopies which seems to be slightly more pronounced for HPLC generated phenolics data than for the spectrophotometric parameters. However, the results also showed that the predictions made with the three instruments are statistically comparable. The robustness of the prediction models was also investigated and discussed. Copyright © 2017 Elsevier B.V. All rights reserved.

  9. Practical guide to interpretive near-infrared spectroscopy

    CERN Document Server

    Workman, Jr, Jerry

    2007-01-01

    Containing focused, comprehensive coverage, Practical Guide to Interpretive Near-Infrared Spectroscopy gives you the tools necessary to interpret NIR spectra. The authors present extensive tables, charts, and figures with NIR absorption band assignments and structural information for a broad range of functional groups, organic compounds, and polymers. They include visual spectral representation of all major compound functional groupings and NIR frequency ranges. Organized by functional group type and chemical structure, based on standard compound classification, the chapters are easy to

  10. Infrared heterodyne spectroscopy for astronomical purposes. [laser applications

    Science.gov (United States)

    Townes, C. H.

    1978-01-01

    Heterodyne infrared astronomy was carried out using CO2 lasers and some solid state tunable lasers. The best available detectors are mercury cadmium telluride photodiodes. Their quantum efficiencies reach values near 0.5 and in an overall system an effective quantum efficiency, taking into account optical losses and amplifier noise, of about 0.25 was demonstrated. Initial uses of 10 micron heterodyne spectroscopy were for the study of planetary molecular spectra.

  11. [Near infrared spectroscopy study on water content in turbine oil].

    Science.gov (United States)

    Chen, Bin; Liu, Ge; Zhang, Xian-Ming

    2013-11-01

    Near infrared (NIR) spectroscopy combined with successive projections algorithm (SPA) was investigated for determination of water content in turbine oil. Through the 57 samples of different water content in turbine oil scanned applying near infrared (NIR) spectroscopy, with the water content in the turbine oil of 0-0.156%, different pretreatment methods such as the original spectra, first derivative spectra and differential polynomial least squares fitting algorithm Savitzky-Golay (SG), and successive projections algorithm (SPA) were applied for the extraction of effective wavelengths, the correlation coefficient (R) and root mean square error (RMSE) were used as the model evaluation indices, accordingly water content in turbine oil was investigated. The results indicated that the original spectra with different water content in turbine oil were pretreated by the performance of first derivative + SG pretreatments, then the selected effective wavelengths were used as the inputs of least square support vector machine (LS-SVM). A total of 16 variables selected by SPA were employed to construct the model of SPA and least square support vector machine (SPA-LS-SVM). There is 9 as The correlation coefficient was 0.975 9 and the root of mean square error of validation set was 2.655 8 x 10(-3) using the model, and it is feasible to determine the water content in oil using near infrared spectroscopy and SPA-LS-SVM, and an excellent prediction precision was obtained. This study supplied a new and alternative approach to the further application of near infrared spectroscopy in on-line monitoring of contamination such as water content in oil.

  12. Apollo 17 Soil Characterization for Reflectance Spectroscopy

    Science.gov (United States)

    Taylor, L. A.; Pieters, C.; Patchen, A.; Morris, R. V.; Keller, L. P.; Wentworth, S.; McKay, D. S.

    1999-01-01

    in nanophase FeO in smaller size fractions is significantly greater than the increase in agglutinitic glass content, with its single-domain FeO component. This would seem to indicate that at least some of the FeO is surface correlated. To illustrate this effect, if it is assumed that the nanophase FeO is entirely surface correlated, then equal masses of 15-micron and 6-micron spheres should have about 3x as much FeO in the finer fraction. The recent findings of Kelleret al. of the major role of vapor-deposited, nanophase FeO-containing patinas on most soil particles is a major breakthrough in our understanding of the distribution of FeO within agglutinitic glass and upon grain surfaces. Bidirectional reflectance spectra for a representative Apollo 17 soil (70181) are shown. The size separates all have similar albedo in the blue and follow a regular sequence in which the continuum slope increases, ferrous bands weaken, and albedo, increases with decreasing particle size. The bulk <45-micron soil is typically close to the 10-20 micron spectrum. It is important to note that although the finest fraction (<10 micron) is close in composition to the abundant agglutinitic glass in each size fraction, this size fraction is relatively featureless and does not dominate the spectrum of the bulk <45-micron soil. It has long been suspected that agglutinitic glass, to a large extent, is the product of melting of the finest fraction of the soils, with a dominance of plagioclase. Given the low abundance of pyroxene in the finest fractions of each soil the source of the FeO in these Apollo 17 agglutinitic glasses is not fully identified. We suspect the abundant volcanic glass in these samples may be a significant contributor and this hypothesis will be tested with the suite under study from other Apollo sites.

  13. [Infrared spectroscopy and XRD studies of coral fossils].

    Science.gov (United States)

    Chen, Quan-li; Zhou, Guan-min; Yin, Zuo-wei

    2012-08-01

    Coral fossil is an old remain of multicellular animal on the earth, and formed by various geological processes. The structural characteristics and compositions of the coral fossils with different color and radial texture on the surface were studied by infrared absorption spectroscopy and X-ray powder diffraction analyses. The results show that the studied coral fossils mainly are composed of SiO2, and the radial microstructure characterized by the calcareous coral cross-section is preserved. It is formed by metasomatism by SiO2. The infrared absorption spectra of the coral fossil with different color and texture are essentially the same, showing typical infrared absorption spectra of the quartz jade. XRD analysis shows that the main components of the coral fossils with different color and texture are consistent and mainly composed of SiO2 with a trace amount of other minerals and without CaCO3.

  14. 水稻叶片色素含量近红外光谱估测模型研究%Estimation of Leaf Pigment Concentration in Rice by Near Infrared Reflectance Spectroscopy

    Institute of Scientific and Technical Information of China (English)

    姚霞; 田永超; 倪军; 张玉森; 曹卫星; 朱艳

    2012-01-01

    以不同品种类型和不同施氮水平的水稻(Oryza sativa)叶片近红外光谱信息为基础,运用逐步多元回归法(Stepwise multiple linear regression,SMLR)、主成分回归法(Principal component regression,PCR)、偏最小二乘法(Partial least square,PLS)和BP神经网络法(Back-propagation neural network,BPNN),建立了水稻叶片中叶绿素a(Chl a)、叶绿素b(Chl b)、叶绿素a+b (Chl a+b)和类胡萝卜素(Car)的近红外预测模型.结果显示,利用8000~4000 cm-1波段范围的一阶导数(First derivative,FD)建模效果最佳.其中,基于PLS的预测模型效果最好;4类近红外色素模型的内部交叉验证误差分别为0.251,0.063,0.305和0.073;外部交叉验证的误差RMSEP分别为0.335,0.123,0.302和0.072,表明的预测效果较好.因此,可以基于近红外模型对水稻叶片色素含量进行快速测定.%By using the techniques of stepwise multiple linear regression (SMLR), principal component regression (PCR), partial least square (PLS) and back-propagation neural network (BPNN), the near infrared reflectance spectrometry(NIRS)-based models were established for the estimation of chlorophyll a(Chl a), Chl b, Chl a+b and carotene(Car. ) concentration in rice cultivars growing under varied nitrogen rates, which would help with dressing fertilization in rice production. The results showed that the optimum spectral-pretreatment method for the estimation of Chl a, Chl b, Chl a+b and Car. Was the first order derivate spectra with best wave number of 8000 - 4000 cm-1. The best method was PLS with coefficient of determination for calibration (RC2) all over 0. 8 except Chl a+b model, while the best principal component factors were all 8. The root mean square error of cross validation for Chl a, Chl b, Chl a+b and Car. Model are 0. 251, 0. 063, 0. 305 and 0. 073 with root mean square error for prediction of external validation as 0. 335, 0. 123, 0. 302 and 0. 072, respectively. The results showed that NIRS

  15. Analysis of ovarian tumor pathology by Fourier Transform Infrared Spectroscopy

    Directory of Open Access Journals (Sweden)

    Mehrotra Ranjana

    2010-12-01

    Full Text Available Abstract Background Ovarian cancer is the second most common cancer among women and the leading cause of death among gynecologic malignancies. In recent years, infrared (IR spectroscopy has gained attention as a simple and inexpensive method for the biomedical study of several diseases. In the present study infrared spectra of normal and malignant ovarian tissues were recorded in the 650 cm-1 to 4000 cm-1 region. Methods Post surgical tissue samples were taken from the normal and tumor sections of the tissue. Fourier Transform Infrared (FTIR data on twelve cases of ovarian cancer with different grades of malignancy from patients of different age groups were analyzed. Results Significant spectral differences between the normal and the ovarian cancerous tissues were observed. In particular changes in frequency and intensity in the spectral region of protein, nucleic acid and lipid vibrational modes were observed. It was evident that the sample-to-sample or patient-to-patient variations were small and the spectral differences between normal and diseased tissues were reproducible. Conclusion The measured spectroscopic features, which are the spectroscopic fingerprints of the tissues, provided the important differentiating information about the malignant and normal tissues. The findings of this study demonstrate the possible use of infrared spectroscopy in differentiating normal and malignant ovarian tissues.

  16. Canopy near-infrared reflectance and terrestrial photosynthesis

    Science.gov (United States)

    Badgley, Grayson; Field, Christopher B.; Berry, Joseph A.

    2017-01-01

    Global estimates of terrestrial gross primary production (GPP) remain highly uncertain, despite decades of satellite measurements and intensive in situ monitoring. We report a new approach for quantifying the near-infrared reflectance of terrestrial vegetation (NIRV). NIRV provides a foundation for a new approach to estimate GPP that consistently untangles the confounding effects of background brightness, leaf area, and the distribution of photosynthetic capacity with depth in canopies using existing moderate spatial and spectral resolution satellite sensors. NIRV is strongly correlated with solar-induced chlorophyll fluorescence, a direct index of photons intercepted by chlorophyll, and with site-level and globally gridded estimates of GPP. NIRV makes it possible to use existing and future reflectance data as a starting point for accurately estimating GPP.

  17. Far-infrared emissivity measurements of reflective surfaces

    Science.gov (United States)

    Xu, J.; Lange, A. E.; Bock, J. J.

    1996-01-01

    An instrument developed to measure the emissivity of reflective surfaces by comparing the thermal emission of a test sample to that of a reference surface is reported. The instrument can accurately measure the emissivity of mirrors made from lightweight thermally insulating materials such as glass and metallized carbon fiber reinforced plastics. Far infrared measurements at a wavelength of 165 micrometers are reported. The instrument has an absolute accuracy of Delta epsilon = 9 x 10(exp -4) and can reproducibly measure an emissivity of as small as 2 x 10(exp -4) between flat reflective surfaces. The instrument was used to measure mirror samples for balloon-borne and spaceborne experiments. An emissivity of (6.05 +/- 1.24) x 10(exp -3) was measured for gold evaporated on glass, and (6.75 +/- 1.17) x 10(exp -3) for aluminum evaporated on glass.

  18. High-resolution subtyping of Staphylococcus aureus strains by means of Fourier-transform infrared spectroscopy.

    Science.gov (United States)

    Johler, Sophia; Stephan, Roger; Althaus, Denise; Ehling-Schulz, Monika; Grunert, Tom

    2016-05-01

    Staphylococcus aureus causes a variety of serious illnesses in humans and animals. Subtyping of S. aureus isolates plays a crucial role in epidemiological investigations. Metabolic fingerprinting by Fourier-transform infrared (FTIR) spectroscopy is commonly used to identify microbes at species as well as subspecies level. In this study, we aimed to assess the suitability of FTIR spectroscopy as a tool for S. aureus subtyping. To this end, we compared the subtyping performance of FTIR spectroscopy to other subtyping methods such as pulsed field gel electrophoresis (PFGE) and spa typing in a blinded experimental setup and investigated the ability of FTIR spectroscopy for identifying S. aureus clonal complexes (CC). A total of 70 S. aureus strains from human, animal, and food sources were selected, for which clonal complexes and a unique virulence and resistance gene pattern had been determined by DNA microarray analysis. FTIR spectral analysis resulted in high discriminatory power similar as obtained by spa typing and PFGE. High directional concordance was found between FTIR spectroscopy based subtypes and capsular polysaccharide expression detected by FTIR spectroscopy and the cap specific locus, reflecting strain specific expression of capsular polysaccharides and/or other surface glycopolymers, such as wall teichoic acid, peptidoglycane, and lipoteichoic acid. Supervised chemometrics showed only limited possibilities for differentiation of S. aureus CC by FTIR spectroscopy with the exception of CC45 and CC705. In conclusion, FTIR spectroscopy represents a valuable tool for S. aureus subtyping, which complements current molecular and proteomic strain typing.

  19. Combined use of visible, reflected infrared, and thermal infrared images for mapping Hawaiian lava flows

    Science.gov (United States)

    Abrams, Michael; Abbott, Elsa; Kahle, Anne

    1991-01-01

    The weathering of Hawaiian basalts is accompanied by chemical and physical changes of the surfaces. These changes have been mapped using remote sensing data from the visible and reflected infrared and thermal infrared wavelength regions. They are related to the physical breakdown of surface chill coats, the development and erosion of silica coatings, the oxidation of mafic minerals, and the development of vegetation cover. These effects show systematic behavior with age and can be mapped using the image data and related to relative ages of pahoehoe and aa flows. The thermal data are sensitive to silica rind development and fine structure of the scene; the reflectance data show the degree of oxidation and differentiate vegetation from aa and cinders. Together, data from the two wavelength regions show more than either separately. The combined data potentially provide a powerful tool for mapping basalt flows in arid to semiarid volcanic environments.

  20. Rapid identification of soil cadmium pollution risk at regional scale based on visible and near-infrared spectroscopy

    NARCIS (Netherlands)

    Chen, T.; Changa, Q.; Clevers, J.G.P.W.; Kooistra, L.

    2015-01-01

    Soil heavy metal pollution due to long-term sewage irrigation is a serious environmental problem in many irrigation areas in northern China. Quickly identifying its pollution status is an important basis for remediation. Visible-near-infrared reflectance spectroscopy (VNIRS) provides a useful tool.

  1. Rapid identification of soil cadmium pollution risk at regional scale based on visible and near-infrared spectroscopy

    NARCIS (Netherlands)

    Chen, T.; Changa, Q.; Clevers, J.G.P.W.; Kooistra, L.

    2015-01-01

    Soil heavy metal pollution due to long-term sewage irrigation is a serious environmental problem in many irrigation areas in northern China. Quickly identifying its pollution status is an important basis for remediation. Visible-near-infrared reflectance spectroscopy (VNIRS) provides a useful tool.

  2. Far-infrared synchrotron radiation spectroscopy of solids in normal and extreme conditions

    Science.gov (United States)

    Piccinini, M.; Cestelli Guidi, M.; Marcelli, A.; Calvani, P.; Burattini, E.; Nucara, A.; Postorino, P.; Sacchetti, A.; Arcangeletti, E.; Sheregii, E.; Polit, J.; Kisiel, A.

    2005-01-01

    New opportunities in solid-state physics are offered by SINBAD (Synchrotron INfrared Beamline At DAFNE), the infrared beamline operational at DANE, the storage ring of the Laboratori Nazionali di Frascati of the INFN. During 2003 several experiments, including those supported by the European TARI program, have been successfully performed at SINBAD. In this work we present the preliminary results of high resolution far infrared reflectivity data collected in different ZnxCdyHg(1-x-y)Te quaternary alloys as a function of temperature. The first far-IR investigation of Colossal Magnetoresistance manganites at high pressures, using a diamond anvil cell is also presented. Indeed, FT-IR spectroscopy is a powerful tool for the investigation of insulating-to-metal transitions and charge ordering phenomena that may occur in transition metal oxides.

  3. [Investigation on the detection of pesticide residue in vegetable based on infrared spectroscopy].

    Science.gov (United States)

    Li, Wen-xiu; Xu, Ke-xin; Wang, Yan; Lei, Zhen-lin; Zhang, Zhen-hou

    2004-10-01

    In this paper, the mid-infrared Attenuated Total Reflection (ATR) spectra of two slathered pesticides dichlorvos and trichlorfon in vegetable juice solution have been investigated. It can be concluded that within characteristic absorption region of the two pesticides in the mid-infrared range, the pigments inside the vegetable have no effect on the pesticide' s absorbance; pesticides in standard solution and vegetable juice solution share almost the same absorbance characteristics. These results indicate that: the authors can use the model built by the absorbance data of pesticides in water solution to simulate their absorbance in vegetable solution, then based upon infrared spectroscopy, the direct detection of pesticide residue on the vegetable can be achieved; it also provides a possible way of rapid detection on vegetable in the future.

  4. Diffuse reflectance spectroscopy: towards clinical application in breast cancer

    NARCIS (Netherlands)

    Evers, D.J.; Nachabe, R.; Vrancken Peeters, M.J.; Hage, van der J.A.; Oldenburg, H.S.; Rutgers, E.J.; Lucassen, G.W.; Hendriks, B.H.; Wesseling, J.; Ruers, T.J.M.

    2013-01-01

    Diffuse reflectance spectroscopy (DRS) is a promising new technique for breast cancer diagnosis. However, inter-patient variation due to breast tissue heterogeneity may interfere with the accuracy of this technique. To tackle this issue, we aim to determine the diagnostic accuracy of DRS in individu

  5. Instrumentation for Reflectance Spectroscopy and Microspectroscopy with Application to Astrobiology

    Science.gov (United States)

    Mouroulis, Pantazis; Blaney, Diana L.; Green, Robert O.

    2008-01-01

    We present instrument concepts for in-situ reflectance spectroscopy over a spatial resolution range from several meters to tens of micrometers. These have been adapted to the low mass and power requirements of rover or similar platforms. Described are a miniaturized imaging spectrometer for rover mast, a combined mast and arm point spectrometer, and an imaging microspectrometer for the rover arm.

  6. Transient infrared spectroscopy of charge transport in emerging photovoltaic materials

    Science.gov (United States)

    Jeong, Kwang Seob

    Colloidal quantum dot (CQD) photovoltaic and organic photovoltaic (OPV) materials are promising alternative light absorbers for solar cells. Both CQD photovoltaics and OPVs can be fabricated on flexible substrates using low-cost solution cast fabrication methods at room temperature. Although intense research has been done for the last two decades in both materials, photophysical events underlying the device performance remain unclear. Here, the origin of the charge transport state in PbS CQD solids was explored and identified. The charge transport state was investigated using various optical and electrical methods: ultrafast transient infrared spectroscopy (UFIR), microsecond transient infrared spectroscopy (TRIR), steady state absorption spectroscopy, steady state photoluminescence emission spectroscopy, temperature dependent TRIR, temperature dependent transient photoconductivity and temperature dependent transient short-circuit current measurements. Furthermore, it was found that the mobility-lifetime product, which is dependent on the surface passivation strategy, significantly influences the device performance in CQD solar cells. Additionally, it was examined how the dielectric permittivity influences the photophysics in organic photovoltaic materials in conjunction with device performance. The experiments revealed that the increase of dielectric permittivity leads to enhancement of the mobility-lifetime product. For efficient conversion of excitons into charge carriers, it was suggested that high surface area between electron donor and acceptor materials is necessary. The findings provide better understanding of the fundamental properties of CQD and OPV materials and suggest pathways to improve the efficiency of solar cell based on these materials.

  7. Prediction of the Composition of Fresh Pastures by Near Infrared Reflectance or Interactance-Reflectance Spectroscopy Predicción de la composición de pradera fresca mediante espectroscopía de reflectancia o interactancia-reflectancia en el infrarrojo cercano

    Directory of Open Access Journals (Sweden)

    Daniel Alomar

    2009-06-01

    Full Text Available Fast and precise analytical tools can contribute to optimize pasture management decisions. This work was carried out to evaluate the potential of one such technique, near infrared spectroscopy (NIRS, to predict the nutritional value of pastures without previous drying of the samples, comparing two forms of collecting the spectra: reflectance, or interactance-reflectance (fiber optic probe. Samples (n = 107 from different swards were taken across the humid and temperate regions (Los Ríos and Los Lagos of southern Chile. Once their spectra were collected, dry matter (DM and several chemical constituents, such as crude protein (CP, metabolizable energy (ME, neutral (NDF and acid detergent fiber (ADF, soluble carbohydrates (SC, soluble crude protein (SCP and neutral detergent insoluble N (NDFIN, were determined as reference data. Calibrations were developed and the best ranked were selected (by cross-validation according to a lower standard error of cross validation (SE CV and a higher determination coefficient of cross validation (R²CV. Calibrations in the reflectance mode, for DM and CP, reached a high R²CV (0.99 and 0.91, respectively and a SE CV (6.5 and 18.4 g kg-1. Equations for ADF, SCP and ME were ranked next, with R²CV of 0.87, 0.84 and 0.82, respectively, and SE CV of 15.88 g kg-1, 15.45 g kg-1 and 0.34 Mj kg-1. Equations for NDF, SC and NDFIN, with R²CV of 0.78, 0.77 and 0.61, respectively, and SE CV of 35.57, 94.54 and 1.89 g kg-1, respectively, are considered unreliable for prediction purposes. Interactance-reflectance, on the other hand, resulted in poorer equations for all fractions.Disponer de técnicas bromatológicas rápidas y precisas ayudaría a optimizar decisiones en el manejo de praderas. En este trabajo se evaluó el potencial de una de tales técnicas, la espectroscopía de reflectancia en el infrarrojo cercano (NIRS para predecir el valor nutricional de praderas al estado fresco y comparar dos formas de colectar los

  8. Final Technical Report - Polymeric Multilayer Infrared Reflecting Mirrors

    Energy Technology Data Exchange (ETDEWEB)

    Reed, John [3M Company, St. Paul, MN (United States)

    2016-09-16

    The goal of this project was to develop a clear, polymeric, multilayer film with an expanded infrared (IR) reflection band which would allow improved rejection of incident IR energy. The IR reflection band is covering the region from about 850 nm to 1830 nm. This film is essentially clear and colorless in the visible portion of the electromagnetic spectra (visible light transmission of about 89%) while reflecting 90-95% of the IR energy over the portion of the spectra indicated above. This film has a nominal thickness of 3 mils, is polymeric in nature (contains no metals, metal oxides, or other material types) and is essentially clear in appearance This film can then be used as a component of other products such as a solar window film, an IR reflecting interlayer for laminated glass, a heat rejecting skylight film, a base film for daylight redirecting products, a greenhouse film, and many more applications. One of the main strengths of this product is that because it is a standalone IR rejecting film, it can be incorporated and retrofitted into many applications that desire or require the transmission of visible light, but want to block other portions of the solar spectra, especially the IR portion. Many of the applications exist in the window glazing product area where this film can provide for substantial energy improvements in applications where visible light is desired.

  9. Unfolding features of bovine testicular hyaluronidase studied by fluorescence spectroscopy and fourier transformed infrared spectroscopy.

    Science.gov (United States)

    Pan, Nina; Cai, Xiaoqiang; Tang, Kai; Zou, Guolin

    2005-11-01

    Chemical unfolding of bovine testicular hyaluronidase (HAase) has been studied by fluorescence spectroscopy and Fourier transformed infrared spectroscopy (FTIR). Thermodynamic parameters were determined for unfolding HAase from changes in the intrinsic fluorescence emission intensity and the formations of several possible unfolding intermediates have been identified. This was further confirmed by representation of fluorescence data in terms of 'phase diagram'. The secondary structures of HAase have been assigned and semiquantitatively estimated from the FTIR. The occurrence of conformational change during chemical unfolding as judged by fluorescence and FTIR spectroscopy indicated that the unfolding of HAase may not follow the typical two-state model.

  10. Application and evaluation of near infrared reflectance spectroscopy on fin swimmming training before the competition%近红外光谱技术在赛前蹼泳训练中的应用与评价

    Institute of Scientific and Technical Information of China (English)

    张腾; 徐国栋; 王超英

    2011-01-01

    Objective Changes in muscle oxygen content in fin swimming training were detected by near infrared re flectance spectroscopy ( NIRS) , to instruct the tnuning before competition and to provide basis for gaining outstand achieve ments in the game. Methods Ten best fin swimmers were selected,in which four male and six female. The athletes were mo nitored with NIRS muscle oxygen monitor, MAX-Ⅱ heart and lung function instrument when they to do increasing load exercise by the power bike. The relationship of oxyhemoglobin ( HbO2 ) , volume of oxygen uptake( VO2 ) ,volume of carbon dioxide out put( VCO2 ) and lactic acid ( LA) were analyzed,and the relationship of maximal oxygen uptake ( VO2max ) , relative VO2max, lactate threshold ( LT) .ventilatory threshold ( VT) and sports achievement were analyzed. Results Blood volume increased and HbO2 decreased gradually in skeletal muscle at movement began,HbO2 decreased significantly with increasing load exer cise,HhO2 continued to decline when movement reached "the oxygen dissociation turning point". VO2 curve was above VCO2 curve at the early exercise,VO2 and VCO2 cunre were rising with the increasing load exercise, VCO2 curve was exceed VO2 curve when movement reached " the respiratory quotient inflection point . The value of blood LA was increased slowly at the in itial movement,and it was increased dramatically after movement reached LT inflection point. The content of HbO2 and VO2 and LA showed high correlation ( P <0. 01 ) ;The value of VO2max,VT,LT and sport performance showed significantly correla ted ( P <0. 01 ) . Conclusion NIRS technology has important significance for monitoring training effect of arhletes. Monitoring of muscle oxygen content can be used in fin swimmers training,to instruction the training before competition and to prediction sports performance.%目的 利用近红外光谱(NIRS)技术检测蹼泳运动训练中肌氧含量的变化,指导赛前训练,为在比赛中取得

  11. Mid-IR fiber-optic reflectance spectroscopy for identifying the finish on wooden furniture.

    Science.gov (United States)

    Poli, T; Chiantore, O; Nervo, M; Piccirillo, A

    2011-05-01

    Mid-IR fiber-optic reflectance spectroscopy (FORS) is a totally noninvasive infrared analytical technique allowing the investigation of artworks without the need for any sampling. The development and optimization of this analytical methodology can provide a tool that is capable of supporting conservators during the first steps of their interventions, yielding fast results and dramatically reducing the number of samples needed to identify the materials involved. Furthermore, since reflection IR spectra suffer from important spectral anomalies that complicate accurate spectral interpretation, it is important to characterize known reference materials and substrates in advance. This work aims to verify the possibility of investigating and identifying the most widely used wood finishes by means of fiber-optic (chalcogenide and metal halides) mid-infrared spectroscopy. Two historically widely employed wood finishes (beeswax, shellac) and two modern ones (a hydrogenated hydrocarbon resin and a microcrystalline wax) were investigated in an extended IR range (from 1000 to 6000 cm(-1)) with reflectance spectroscopy and with FORS. The broad spectral response of the MCT detector was exploited in order to include overtones and combination bands from the NIR spectral range in the investigation. The reflectance spectra were compared with those collected in transmission mode in order to highlight modifications to shapes and intensities, to assign absorptions, and finally to select "marker" bands indicating the presence of certain finishing materials, even when applied onto a substrate such as wood, which shows many absorptions in the mid-infrared region. After the characterization, the different products were applied to samples of aged pear wood and investigated with the same techniques in order to check the ability of mid-IR FORS to reveal the presence and composition of the product on the wooden substrate.

  12. Comparing predictive ability of laser-induced breakdown spectroscopy to visible near-infrared spectroscopy for soil property determination

    DEFF Research Database (Denmark)

    Knadel, Maria; Gislum, René; Hermansen, Cecilie

    2017-01-01

    Soil organic carbon (SOC) and particle size fractions have a practical value for agronomy and the environment. Thus, alternative techniques to replace the expensive conventional analyses of soil are needed. Visible near-infrared reflectance spectroscopy (viseNIRS) has already shown potential...... for becoming an alternative method for soil analysis since it is faster and cheaper than conventional methods. Laser-induced breakdown spectroscopy (LIBS) is another cost-effective technique with potential for rapid analysis of elements present in the soil. In this study, the feasibility of using LIBS...... to determine SOC, clay, silt and sand contents of Danish agricultural soils was tested and compared with the viseNIRS method. First, country-scale Partial Least Squares (PLS) regression models on soils collected across Denmark (N ¼ 78) were built and validated using independent field samples (N ¼ 54). Secondly...

  13. Application of transcutaneous diffuse reflectance spectroscopy in the measurement of blood glucose concentration

    Institute of Scientific and Technical Information of China (English)

    Wenliang Chen(陈文亮); Rong Liu(刘蓉); Houxin Cui(崔厚欣); Kexin Xu(徐可欣); Lina Lü(吕丽娜)

    2004-01-01

    In this paper, the propagation characteristics of near-infrared (NIR) light in the palm tissue are analyzed,and the principle and feasibility of using transcutaneous diffuse reflectance spectroscopy for non-invasive blood glucose detection are presented. An optical probe suitable for measuring the diffuse reflectance spectrum of human palm and a non-invasive blood glucose detection system using NIR spectroscopy are designed. Based on this system, oral glucose tolerance tests are performed to measure the blood glucose concentrations of two young healthy volunteers. The partial least square calibration model is then constructed by all individual experimental data. The final result shows that correlation coefficients of the two experiments between the predicted blood glucose concentrations and the reference blood glucose concentrations are 0.9870 and 0.9854, respectively. The root mean square errors of prediction of full cross validation are 0.54 and 0.52 mmol/1, respectively.

  14. Noninvasive biochemical monitoring of physiological stress by Fourier transform infrared saliva spectroscopy.

    Science.gov (United States)

    Khaustova, Svetlana; Shkurnikov, Maxim; Tonevitsky, Evgeny; Artyushenko, Viacheslav; Tonevitsky, Alexander

    2010-12-01

    Physical stress affects the immune system, activates the sympathetic (SNS) and parasympathetic (PNS) subsystems of autonomic nervous system (ANS), and increases the activity of the hypothalamic-pituitary-adrenal axis (HPA). The specific response of the major regulatory systems depends on the human functional state. Saliva is a unique diagnostic fluid, the composition of which immediately reflects the SNS, PNS, HPA and immune system response to stress. A new method of saliva biomarker determination by Attenuated Total Reflection Fourier-Transform Infrared (ATR FTIR) spectroscopy has been developed to monitor the exercise induced metabolic changes in saliva from male endurance athletes. The method has been tested using a group of professional athletes by analysing saliva samples collected before and after the exercise, and the saliva composition monitoring by ATR FTIR spectroscopy was shown to be suitable for real-time checking of response to stress.

  15. An infrared spectroscopy method to detect ammonia in gastric juice.

    Science.gov (United States)

    Giovannozzi, Andrea M; Pennecchi, Francesca; Muller, Paul; Balma Tivola, Paolo; Roncari, Silvia; Rossi, Andrea M

    2015-11-01

    Ammonia in gastric juice is considered a potential biomarker for Helicobacter pylori infection and as a factor contributing to gastric mucosal injury. High ammonia concentrations are also found in patients with chronic renal failure, peptic ulcer disease, and chronic gastritis. Rapid and specific methods for ammonia detection are urgently required by the medical community. Here we present a method to detect ammonia directly in gastric juice based on Fourier transform infrared spectroscopy. The ammonia dissolved in biological liquid samples as ammonium ion was released in air as a gas by the shifting of the pH equilibrium of the ammonium/ammonia reaction and was detected in line by a Fourier transform infrared spectroscopy system equipped with a gas cell for the quantification. The method developed provided high sensitivity and selectivity in ammonia detection both in pure standard solutions and in a simulated gastric juice matrix over the range of diagnostic concentrations tested. Preliminary analyses were also performed on real gastric juice samples from patients with gastric mucosal injury and with symptoms of H. pylori infection, and the results were in agreement with the clinicopathology information. The whole analysis, performed in less than 10 min, can be directly applied on the sample without extraction procedures and it ensures high specificity of detection because of the ammonia fingerprint absorption bands in the infrared spectrum. This method could be easily used with endoscopy instrumentation to provide information in real time and would enable the endoscopist to improve and integrate gastroscopic examinations.

  16. Effect of Humidity on the Interaction of Dimethyl Methylphosphonate (DMMP) Vapor with SiO2 and Al2O3 Surfaces, Studied Using Infrared Attenuated Total Reflection Spectroscopy

    Science.gov (United States)

    2010-01-01

    prism faces. Spectrawere recordedusingaFourier transform infrared ( FTIR ) spectrometer with a “narrow-band” HgxCd1-xTe (MCT-A) detec- tor. No polarizer...was used, and the intrinsic polarization of the beam produced by an FTIR spectrometer is typically fairly weak.56 Usually 2000 scans were averaged at...scattering.49 2.3. Sample Preparation and Characterization. Follow- ing previous3-5 work, the a-SiO2/Si samples were grown using ultraviolet/ ozone (UV/O3

  17. Mid-Infrared Frequency-Agile Dual-Comb Spectroscopy

    Science.gov (United States)

    Luo, Pei-Ling; Yan, Ming; Iwakuni, Kana; Millot, Guy; Hänsch, Theodor W.; Picqué, Nathalie

    2016-06-01

    We demonstrate a new approach to mid-infrared dual-comb spectroscopy. It opens up new opportunities for accurate real-time spectroscopic diagnostics and it significantly simplifies the technique of dual-comb spectroscopy. Two mid-infrared frequency combs of slightly different repetition frequencies and moderate, but rapidly tunable, spectral span are generated in the 2800-3200 cm-1 region. The generators rely on electro-optic modulators, nonlinear fibers for spectral broadening and difference frequency generation and do not involve mode-locked lasers. Flat-top frequency combs span up to 10 cm-1 with a comb line spacing of 100 MHz (3×10-3 cm-1). The performance of the spectrometer without any phase-lock electronics or correction scheme is illustrated with spectra showing resolved comb lines and Doppler-limited spectra of methane. High precision on the spectroscopic parameter (line positions and intensities) determination is demonstrated for spectra measured on a millisecond time scale and it is validated with comparison with literature data. G. Millot, S. Pitois, M. Yan, T. Hovannysyan, A. Bendahmane, T.W. Hänsch, N. Picqué, Frequency-agile dual-comb spectroscopy, Nature Photonics 10, 27-30 (2016).

  18. Surface enhanced infrared spectroscopy using interacting gold nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Neubrech, Frank; Weber, Daniel; Pucci, Annemarie [Kirchhoff-Institut fuer Physik, Heidelberg (Germany); Shen, Hong [Universite Troyes, Troyes (France); Lamy de la Chapelle, Marc [Universite Paris 13, Bobigny (France)

    2009-07-01

    We performed surface enhanced infrared spectroscopy (SEIRS) of molecules adsorbed on gold nanowires using synchrotron light of the ANKA IR-beamline at the Forschungszentrum Karlsruhe (Germany). Arrays of gold nanowires with interparticle spacings down to 30nm were prepared by electron beam lithography. The interparticle distance was reduced further by wet-chemically increasing the size of the gold nanowires. The growth of the wires was proofed using IR spectroscopy as well as scanning electron microscopy. After this preparation step, appropriate arrays of nanowires with an interparticle distance down to a few nanometers were selected to demonstrate the surface enhanced infrared spectroscopy of one monolayer octadecanthiol (ODT). As know from SEIRS studies using single gold nanowires, the spectral position of the antenna-like resonance in relation to the absorption bands of ODT (2850cm-1 and 2919cm-1) is crucial for both, the lineshape of the molecular vibration and the signal enhancement. In contrast to single nanowires studies, a further increase of the enhanced signals is expected due to the interaction of the electromagnetic fields of the close-by nanowires.

  19. Optical fiber sensing based on reflection laser spectroscopy.

    Science.gov (United States)

    Gagliardi, Gianluca; Salza, Mario; Ferraro, Pietro; Chehura, Edmond; Tatam, Ralph P; Gangopadhyay, Tarun K; Ballard, Nicholas; Paz-Soldan, Daniel; Barnes, Jack A; Loock, Hans-Peter; Lam, Timothy T-Y; Chow, Jong H; De Natale, Paolo

    2010-01-01

    An overview on high-resolution and fast interrogation of optical-fiber sensors relying on laser reflection spectroscopy is given. Fiber Bragg-gratings (FBGs) and FBG resonators built in fibers of different types are used for strain, temperature and acceleration measurements using heterodyne-detection and optical frequency-locking techniques. Silica fiber-ring cavities are used for chemical sensing based on evanescent-wave spectroscopy. Various arrangements for signal recovery and noise reduction, as an extension of most typical spectroscopic techniques, are illustrated and results on detection performances are presented.

  20. Optical Fiber Sensing Based on Reflection Laser Spectroscopy

    Directory of Open Access Journals (Sweden)

    Gianluca Gagliardi

    2010-03-01

    Full Text Available An overview on high-resolution and fast interrogation of optical-fiber sensors relying on laser reflection spectroscopy is given. Fiber Bragg-gratings (FBGs and FBG resonators built in fibers of different types are used for strain, temperature and acceleration measurements using heterodyne-detection and optical frequency-locking techniques. Silica fiber-ring cavities are used for chemical sensing based on evanescent-wave spectroscopy. Various arrangements for signal recovery and noise reduction, as an extension of most typical spectroscopic techniques, are illustrated and results on detection performances are presented.

  1. Fourier transform infrared spectroscopy approach for measurements of photoluminescence and electroluminescence in mid-infrared

    Science.gov (United States)

    Zhang, Y. G.; Gu, Y.; Wang, K.; Fang, X.; Li, A. Z.; Liu, K. H.

    2012-05-01

    An improved Fourier transform infrared spectroscopy approach adapting to photoluminescence and electroluminescence measurements in mid-infrared has been developed, in which diode-pumped solid-state excitation lasers were adopted for photoluminescence excitation. In this approach, three different Fourier transform infrared modes of rapid scan, double modulation, and step scan were software switchable without changing the hardware or connections. The advantages and limitations of each mode were analyzed in detail. Using this approach a group of III-V and II-VI samples from near-infrared extending to mid-infrared with photoluminescence intensities in a wider range have been characterized at room temperature to demonstrate the validity and overall performances of the system. The weaker electroluminescence of quantum cascade lasers in mid-infrared band was also surveyed at different resolutions. Results show that for samples with relatively strong photoluminescence or electroluminescence out off the background, rapid scan mode is the most preferable. For weaker photoluminescence or electroluminescence overlapped with background, double modulation is the most effective mode. To get a better signal noise ratio when weaker photoluminescence or electroluminescence signal has been observed in double modulation mode, switching to step scan mode should be an advisable option despite the long data acquiring time and limited resolution.

  2. Fourier transform infrared spectroscopy approach for measurements of photoluminescence and electroluminescence in mid-infrared.

    Science.gov (United States)

    Zhang, Y G; Gu, Y; Wang, K; Fang, X; Li, A Z; Liu, K H

    2012-05-01

    An improved Fourier transform infrared spectroscopy approach adapting to photoluminescence and electroluminescence measurements in mid-infrared has been developed, in which diode-pumped solid-state excitation lasers were adopted for photoluminescence excitation. In this approach, three different Fourier transform infrared modes of rapid scan, double modulation, and step scan were software switchable without changing the hardware or connections. The advantages and limitations of each mode were analyzed in detail. Using this approach a group of III-V and II-VI samples from near-infrared extending to mid-infrared with photoluminescence intensities in a wider range have been characterized at room temperature to demonstrate the validity and overall performances of the system. The weaker electroluminescence of quantum cascade lasers in mid-infrared band was also surveyed at different resolutions. Results show that for samples with relatively strong photoluminescence or electroluminescence out off the background, rapid scan mode is the most preferable. For weaker photoluminescence or electroluminescence overlapped with background, double modulation is the most effective mode. To get a better signal noise ratio when weaker photoluminescence or electroluminescence signal has been observed in double modulation mode, switching to step scan mode should be an advisable option despite the long data acquiring time and limited resolution.

  3. Exploring electrosorption at iron electrode with in situ surface-enhanced infrared absorption spectroscopy.

    Science.gov (United States)

    Huo, Sheng-Juan; Wang, Jin-Yi; Yao, Jian-Lin; Cai, Wen-Bin

    2010-06-15

    Surface-enhanced infrared absorption spectroscopy (SEIRAS) in attenuated total reflection (ATR) configuration has been extended to the Fe electrode/electrolyte interface in neutral and weakly acidic solutions for the first time. The SEIRA-active Fe film electrode was obtained through a potentiostatic electrodeposition of a virtually pinhole-free 40 nm-thick Fe overfilm onto a 60 nm-thick Au underfilm chemically predeposited on the reflecting plane of an ATR Si prism. The infrared absorption for CO adlayer at the Fe film electrode measured with ATR-SEIRAS was enhanced by a factor of larger than 34, as compared to that at a Fe bulk electrode with external infrared absorption spectroscopy in the literature. More importantly, the unipolar band shape enabled the reliable determination of the Stark tuning rates of CO adlayer at Fe electrode. In situ ATR-SEIRAS was also applied to study the electrosorption of a typical corrosion inhibitor benzotriazole (BTAH) on Fe electrode as a function of potential, providing additional spectral information at positive potentials in support of the formation of a polymer-like surface complex Fe(II)(m)(BTA)(n) as the corrosion-resistant layer.

  4. Identifying varnished rocks on Mars using thermal infrared spectroscopy

    Science.gov (United States)

    Hibbitts, C. A.; Gillespie, A.; Hansen, G. B.

    2004-12-01

    Thermal infrared (TIR) spectroscopy is widely implemented in attempts to determine the composition of the Mars's surface. Discoveries include basaltic rocks, possible andesites, and hematite-rich terrains associated with areas of probable hydrothermal alteration [Bandfield et al., 2000; Christensen et al., 2001; Glotch et al., 2004]. Some of the basaltic rocks appear to be covered by either a weathering rind or a varnish. The presence of a varnish would be interesting because it is believed to form through multiple wetting and drying events [reference]. The presence of these coatings can potentially be identified through unique nonlinear effects where both the substrate and varnish have strong spectral features. For example, varnished terrestrial quartz-rich rocks have a low-emissivity ~8.4-micron reststrahlan band diagnostic of a silicate-rich substrate which remains present while the longer wavelength reststrahlen band is obscured by the clay-rich varnish. In general, this non-linearity will conform to the Beer-Lambert Law, with additional reflection and scattering terms, so that the light emitted from the varnished stone will be similar to I=Io e-ax, where `Io' is the light emitted from a bare substrate, `a' is the absorption constant for the varnish coating, and `x' is the thickness of the coating. If the effect were linear, as expected for dusty surfaces [Johnson et al., 2002] or discrete patches of rock and clay, the emissivity of the emitted light would, at all wavelengths, possess equal contributions from the varnish and substrate; thus the clay feature would not completely dominate the longwave reststrahlan band without also erasing the shortwave reststrahlan band. After having theoretically determined a nonlinear at some wavelengths is probable, we have focused on laboratory spectral analyses of terrestrial varnished rocks. We have collected over 100 varnished stones from various pavements and unvarnished stones from other surfaces and have acquired over

  5. [Study on identification of Gastrodia elata Bl. by Fourier self-deconvolution infrared spectroscopy].

    Science.gov (United States)

    Cheng, Ze-Feng; Xu, Rui; Cheng, Cun-Gui

    2007-09-01

    In the present article the FTIR spectra of the wild and planting Gastrodia elata Bl. from different habitats and its confusable varieties such as Canna edulis Ker-Gawl, Colocasia esculenta (L.) Schott and Solanum tuberosum L. were obtained by horizontal attenuated total reflection infrared spectroscopy (HATR-FTIR), and were all transformed by Fourier self-deconvolution. The authors investigated the discrepancy extent of Fourier self-deconvolution of Gastrodia elata Bl and confusable varieties under various bandwidth and enhancement, and found that the discrepancy extent of Gastrodia elata Bl and confusable varieties was the most obvious when the bandwidth was between 75.0 and 76.0 and enhancement was 3.2. By adopting Fourier self-deconvolution infrared spectroscopy (FSD-IR) analytical method the samples were studied in detail. The results showed that we could find out the difference among them by means of Fourier self-deconvolution infrared spectroscopy, although it was very difficult to find out the difference in FSD-IR spectra of wild and planting Gastrodia elata Bl., and asexual reproduction and sexual reproduction Gastrodia elata Bl. The difference in FSD-IR spectra between Gastrodia elata Bl. and its confusable varieties is also very great. Therefore, this method can be used to recognize different Gastrodia elata Bl. and its confusable varieties simply, rapidly and accurately.

  6. [Analysis of soil humus and components after 26 years' fertilization by infrared spectroscopy method].

    Science.gov (United States)

    Zhang, Yu-Lan; Sun, Cai-Xia; Chen, Zhen-Hua; Li, Dong-Po; Liu, Xing-Bin; Chen, Li-Jun; Wu, Zhi-Jie; Du, Jian-Xiong

    2010-05-01

    The infrared spectrum was used to discuss structure change of soil humus and components of chemical groups in soil humic acids (HA) and fulvic acids (FA) isolated from soils in different fertilization treatment after 26 year's fertilization. The result indicated that using the infrared spectroscopy method for the determination of humus, humus fractions (HA and FA) and their structure is feasible. Fertilization affected the structure and content of soil humus and aromatization degree. After 26 years' fertilization, the infrared spectrum shapes with different treatments are similar, but the characteristic peak intensity is obviously different, which reflects the effects of different fertilization treatments on the structure and amounts of soil humus or functional groups. Compared with no fertilization, little molecule saccharides decreased and aryl-groups increased under application of inorganic fertilizer or combined application of organic and chemical fertilizer. The effect was greater in Treatment NPK and M+NPK than in Treatment M1 N and M2 N. Organic and NPK fertilizer increased the development of soil and increased soil quality to a certain extent. Results showed that organic fertilization increased aromatization degree of soil humus and humus fractions distinctly. The authors could estimate soil humus evolvement of different fertilization with infrared spectroscopy.

  7. Infrared Heterodyne Spectroscopy and its Unique Application to Planetary Studies

    Science.gov (United States)

    Kostiuk, Theodore

    2009-01-01

    Since the early 1970's the infrared heterodyne technique has evolved into a powerful tool for the study of molecular constituents, temperatures, and dynamics in planetary atmospheres. Its extremely high spectral resolution (Lambda/(Delta)Lambda/>10(exp 6)) and highly accurate frequency measurement (to 1 part in 10(exp 8)) enabled the detection of nonthermal/natural lasing phenomena on Mars and Venus; direct measurements of winds on Venus, Mars, and Titan; study of mid-infrared aurorae on Jupiter; direct measurement of species abundances on Mars (ozone, isotopic CO2), hydrocarbons on Jupiter, Saturn., Neptune, and Titan, and stratospheric composition in the Earth's stratosphere (O3, CIO, N2O, CO2 ....). Fully resolved emission and absorption line shapes measured by this method enabled the unambiguous retrieval of molecular abundances and local temperatures and thermal structure in regions not probed by other techniques. The mesosphere of Mars and thermosphere of Venus are uniquely probed by infrared heterodyne spectroscopy. Results of these studies tested and constrained photochemical and dynamical theoretical models describing the phenomena measured. The infrared heterodyne technique will be described. Highlights in its evolution to today's instrum