Sample records for infrared reflection spectroscopy

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

    PubMed

    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

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

    NASA Astrophysics Data System (ADS)

    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.

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

    PubMed

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

    2009-08-01

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

  4. Tunable near- to mid-infrared pump terahertz probe spectroscopy in reflection geometry

    NASA Astrophysics Data System (ADS)

    Zhang, S. J.; Wang, Z. X.; Dong, T.; Wang, N. L.

    2017-10-01

    Strong-field mid-infrared pump-terahertz (THz) probe spectroscopy has been proven as a powerful tool for light control of different orders in strongly correlated materials. We report the construction of an ultrafast broadband infrared pump-THz probe system in reflection geometry. A two-output optical parametric amplifier is used for generating mid-infrared pulses with GaSe as the nonlinear crystal. The setup is capable of pumping bulk materials at wavelengths ranging from 1.2 μm to 15 μm and beyond, and detecting the subtle, transient photoinduced changes in the reflected electric field of the THz probe at different temperatures. As a demonstration, we present 15 μm pump-THz probe measurements of a bulk EuSbTe3 single crystal. A 0:5% transient change in the reflected THz electric field can be clearly resolved. The widely tuned pumping energy could be used in mode-selective excitation experiments and applied to many strongly correlated electron systems.

  5. [Application of near-infrared diffuse reflectance spectroscopy to the detection and identification of transgenic corn].

    PubMed

    Rui, Yu-kui; Luo, Yun-bo; Huang, Kun-lun; Wang, Wei-min; Zhang, Lu-da

    2005-10-01

    With the rapid development of the GMO, more and more GMO food has been pouring into the market. Much attention has been paid to GMO labeling under the controversy of GMO safety. Transgenic corns and their parents were scanned by continuous wave of near infrared diffuse reflectance spectroscopy range of 12000-4000 cm(-1); the resolution was 4 cm(-1); scanning was carried out for 64 times; BP algorithm was applied for data processing. The GMO food was easily resolved. Near-infrared diffuse reflectance spectroscopy is unpolluted and inexpensive compared with PCR and ELISA, so it is a very promising detection method for GMO food.

  6. Sediment mineralogy based on visible and near-infrared reflectance spectroscopy

    USGS Publications Warehouse

    Jarrard, R.D.; Vanden Berg, M.D.; ,

    2006-01-01

    Visible and near-infrared spectroscopy (VNIS) can be used to measure reflectance spectra (wavelength 350-2500 nm) for sediment cores and samples. A local ground-truth calibration of spectral features to mineral percentages is calculated by measuring reflectance spectra for a suite of samples of known mineralogy. This approach has been tested on powders, core plugs and split cores, and we conclude that it works well on all three, unless pore water is present. Initial VNIS studies have concentrated on determination of relative proportions of carbonate, opal, smectite and illite in equatorial Pacific sediments. Shipboard VNIS-based determination of these four components was demonstrated on Ocean Drilling Program Leg 199. ?? The Geological Society of London 2006.

  7. Optimally designed narrowband guided-mode resonance reflectance filters for mid-infrared spectroscopy

    PubMed Central

    Liu, Jui-Nung; Schulmerich, Matthew V.; Bhargava, Rohit; Cunningham, Brian T.

    2011-01-01

    An alternative to the well-established Fourier transform infrared (FT-IR) spectrometry, termed discrete frequency infrared (DFIR) spectrometry, has recently been proposed. This approach uses narrowband mid-infrared reflectance filters based on guided-mode resonance (GMR) in waveguide gratings, but filters designed and fabricated have not attained the spectral selectivity (≤ 32 cm−1) commonly employed for measurements of condensed matter using FT-IR spectroscopy. With the incorporation of dispersion and optical absorption of materials, we present here optimal design of double-layer surface-relief silicon nitride-based GMR filters in the mid-IR for various narrow bandwidths below 32 cm−1. Both shift of the filter resonance wavelengths arising from the dispersion effect and reduction of peak reflection efficiency and electric field enhancement due to the absorption effect show that the optical characteristics of materials must be taken into consideration rigorously for accurate design of narrowband GMR filters. By incorporating considerations for background reflections, the optimally designed GMR filters can have bandwidth narrower than the designed filter by the antireflection equivalence method based on the same index modulation magnitude, without sacrificing low sideband reflections near resonance. The reported work will enable use of GMR filters-based instrumentation for common measurements of condensed matter, including tissues and polymer samples. PMID:22109445

  8. Noninvasive blood glucose sensing on human body with near-infrared reflection spectroscopy

    NASA Astrophysics Data System (ADS)

    Huang, Zhen-hao; Hao, Chang-ning; Zhang, Lin-lin; Huang, Yan-chao; Shi, Yi-qin; Jiang, Geng-ru; Duan, Jun-li

    2011-08-01

    The non-invasive blood glucose sensing method has shown its high impact on the clinic application. This can make the measurement on the clinically relevant concentrations of glucose be free from the pain of patient. The transmission spectrum study indicates that the dependence of glucose concentration on the absorbance is in linear manner for the glucose concentration in the region of 30mg/dL to 4.5×104mg/dL. By the near infrared reflection spectroscopy of fiber spectrometer, the reflection band between 1.2μm and 1.35μm can be used to correlated with the glucose concentration in the range of 30 to 300 mg/dL. This reflection band is finally used to measure the glucose concentration effect in non-invasive manner, which gives the statistical significance of P value 0.02. Our experiment result shows that it is possible to get the glucose concentration by the near infrared reflection spectrum measurement on the human forefinger. This non-invasive blood glucose sensing method may useful in clinic after more experiment for different people.

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

    PubMed

    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.

  10. [Application of Fourier transform attenuated total reflection infrared spectroscopy in analysis of pulp and paper industry].

    PubMed

    Zhang, Yong; Cao, Chun-yu; Feng, Wen-ying; Xu, Ming; Su, Zhen-hua; Liu, Xiao-meng; Lü, Wei-jun

    2011-03-01

    As one of the most powerful tools to investigate the compositions of raw materials and the property of pulp and paper, infrared spectroscopy has played an important role in pulp and paper industry. However, the traditional transmission infrared spectroscopy has not met the requirements of the producing processes because of its disadvantages of time consuming and sample destruction. New technique would be needed to be found. Fourier transform attenuated total reflection infrared spectroscopy (ATR-FTIR) is an advanced spectroscopic tool for nondestructive evaluation and could rapidly, accurately estimate the production properties of each process in pulp and paper industry. The present review describes the application of ATR-FTIR in analysis of pulp and paper industry. The analysis processes will include: pulping, papermaking, environmental protecting, special processing and paper identifying.

  11. Rapid determination of Swiss cheese composition by Fourier transform infrared/attenuated total reflectance spectroscopy.

    PubMed

    Rodriguez-Saona, L E; Koca, N; Harper, W J; Alvarez, V B

    2006-05-01

    There is a need for rapid and simple techniques that can be used to predict the quality of cheese. The aim of this research was to develop a simple and rapid screening tool for monitoring Swiss cheese composition by using Fourier transform infrared spectroscopy. Twenty Swiss cheese samples from different manufacturers and degree of maturity were evaluated. Direct measurements of Swiss cheese slices (approximately 0.5 g) were made using a MIRacle 3-reflection diamond attenuated total reflectance (ATR) accessory. Reference methods for moisture (vacuum oven), protein content (Kjeldahl), and fat (Babcock) were used. Calibration models were developed based on a cross-validated (leave-one-out approach) partial least squares regression. The information-rich infrared spectral range for Swiss cheese samples was from 3,000 to 2,800 cm(-1) and 1,800 to 900 cm(-1). The performance statistics for cross-validated models gave estimates for standard error of cross-validation of 0.45, 0.25, and 0.21% for moisture, protein, and fat respectively, and correlation coefficients r > 0.96. Furthermore, the ATR infrared protocol allowed for the classification of cheeses according to manufacturer and aging based on unique spectral information, especially of carbonyl groups, probably due to their distinctive lipid composition. Attenuated total reflectance infrared spectroscopy allowed for the rapid (approximately 3-min analysis time) and accurate analysis of the composition of Swiss cheese. This technique could contribute to the development of simple and rapid protocols for monitoring complex biochemical changes, and predicting the final quality of the cheese.

  12. Titanium-silicon oxide film structures for polarization-modulated infrared reflection absorption spectroscopy

    PubMed Central

    Dunlop, Iain E.; Zorn, Stefan; Richter, Gunther; Srot, Vesna; Kelsch, Marion; van Aken, Peter A.; Skoda, Maximilian; Gerlach, Alexander; Spatz, Joachim P.; Schreiber, Frank

    2010-01-01

    We present a titanium-silicon oxide film structure that permits polarization modulated infrared reflection absorption spectroscopy on silicon oxide surfaces. The structure consists of a ~6 nm sputtered silicon oxide film on a ~200 nm sputtered titanium film. Characterization using conventional and scanning transmission electron microscopy, electron energy loss spectroscopy, X-ray photoelectron spectroscopy and X-ray reflectometry is presented. We demonstrate the use of this structure to investigate a selectively protein-resistant self-assembled monolayer (SAM) consisting of silane-anchored, biotin-terminated poly(ethylene glycol) (PEG). PEG-associated IR bands were observed. Measurements of protein-characteristic band intensities showed that this SAM adsorbed streptavidin whereas it repelled bovine serum albumin, as had been expected from its structure. PMID:20418963

  13. Fourier Transform Infrared Spectroscopy Part III. Applications.

    ERIC Educational Resources Information Center

    Perkins, W. D.

    1987-01-01

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

  14. Characterization of Carrier Concentration and Mobility in n-type SiC Wafers Using Infrared Reflectance Spectroscopy

    NASA Astrophysics Data System (ADS)

    Narita, Katsutoshi; Hijikata, Yasuto; Yaguchi, Hiroyuki; Yoshida, Sadafumi; Nakashima, Shinichi

    2004-08-01

    We have estimated the free-carrier concentration and drift mobility in n-type 6H-SiC wafers in the carrier concentration range of 1017-1019 cm-3 from far- and mid-infrared (30-2000 cm-1) reflectance spectra obtained at room temperature. A modified classical dielectric function model was employed for the analysis. We found good agreement between the electrical properties derived from infrared reflectance spectroscopy and those derived from Hall effect measurements. We have demonstrated the spatial mapping of carrier concentration and mobility for commercially produced 2 inch SiC wafers.

  15. Disposable attenuated total reflection-infrared crystals from silicon wafer: a versatile approach to surface infrared spectroscopy.

    PubMed

    Karabudak, Engin; Kas, Recep; Ogieglo, Wojciech; Rafieian, Damon; Schlautmann, Stefan; Lammertink, R G H; Gardeniers, Han J G E; Mul, Guido

    2013-01-02

    Attenuated total reflection-infrared (ATR-IR) spectroscopy is increasingly used to characterize solids and liquids as well as (catalytic) chemical conversion. Here we demonstrate that a piece of silicon wafer cut by a dicing machine or cleaved manually can be used as disposable internal reflection element (IRE) without the need for polishing and laborious edge preparation. Technical aspects, fundamental differences, and pros and cons of these novel disposable IREs and commercial IREs are discussed. The use of a crystal (the Si wafer) in a disposable manner enables simultaneous preparation and analysis of substrates and application of ATR spectroscopy in high temperature processes that may lead to irreversible interaction between the crystal and the substrate. As representative application examples, the disposable IREs were used to study high temperature thermal decomposition and chemical changes of polyvinyl alcohol (PVA) in a titania (TiO(2)) matrix and assemblies of 65-450 nm thick polystyrene (PS) films.

  16. Adsorption and photodecomposition of Mo(CO)[sub 6] on Si(111) 7[times]7: An infrared reflection absorption spectroscopy study

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Richter, L.J.; Buntin, S.A.; Chu, P.M.

    1994-02-15

    The adsorption and photodecomposition of Mo(CO)[sub 6] adsorbed on Si(111) 7[times]7 surfaces has been studied with Auger electron spectroscopy, temperature programmed desorption, low energy electron diffraction and infrared reflection absorption spectroscopy in a single external reflection configuration. The external-reflection technique is demonstrated to have adequate sensitivity to characterize submonolayer coverages of photogenerated Mo(CO)[sub [ital x

  17. Analysis of silage composition by near-infrared reflectance spectroscopy

    NASA Astrophysics Data System (ADS)

    Reeves, James B., III; Blosser, Timothy H.; Colenbrander, V. F.

    1991-02-01

    Two studies were performed to investigate the feasibility of using near infrared reflectance spectroscopy (NIRS) with undried silages. In the first study silages were analyzed for major components (e. g. dry matter crude protein and other forms of nitrogen fiber and in vitro digestible dry matter) and short chain fatty acids (SCFA). NIRS was found to operate satisfactorily except for some forms of nitrogen and SCFA. In study two various methods of grinding spectral regions and sample presentation were examined. Undried Wiley ground samples in a rectangular cell gave the best overall results for non-dry ice undried grinds with wavelengths between 1100 and 2498 nm. Silages scanned after drying however produced the best results. Intact samples did not perform as well as ground samples and wavelengths below 1100 nm were of little use. 2 .

  18. The Bone Black Pigment Identification by Noninvasive, In Situ Infrared Reflection Spectroscopy

    PubMed Central

    Malagodi, Marco; Vagnini, Manuela

    2018-01-01

    Two real case studies, an oil painting on woven paper and a cycle of mural paintings, have been presented to validate the use of infrared reflection spectroscopy as suitable technique for the identification of bone black pigment. By the use of the sharp weak band at 2013 cm−1, it has been possible to distinguish animal carbon-based blacks by a noninvasive method. Finally, an attempt for an eventual assignment for the widely used sharp band at 2013 cm−1 is discussed. PMID:29736290

  19. Analysis of Total Oil and Fatty Acids Composition by Near Infrared Reflectance Spectroscopy in Edible Nuts

    USDA-ARS?s Scientific Manuscript database

    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-edib...

  20. Non-invasive identification of organic materials in historical stringed musical instruments by reflection infrared spectroscopy: a methodological approach.

    PubMed

    Invernizzi, Claudia; Daveri, Alessia; Vagnini, Manuela; Malagodi, Marco

    2017-05-01

    The analysis of historical musical instruments is becoming more relevant and the interest is increasingly moving toward the non-invasive reflection FTIR spectroscopy, especially for the analysis of varnishes. In this work, a specific infrared reflectance spectral library of organic compounds was created with the aim of identifying musical instrument materials in a totally non-invasive way. The analyses were carried out on pure organic compounds, as bulk samples and laboratory wooden models, to evaluate the diagnostic reflection mid-infrared (MIR) bands of proteins, polysaccharides, lipids, and resins by comparing reflection spectra before and after the KK correction. This methodological approach was applied to real case studies represented by four Stradivari violins and a Neapolitan mandolin.

  1. Quantitative analysis of binary polymorphs mixtures of fusidic acid by diffuse reflectance FTIR spectroscopy, diffuse reflectance FT-NIR spectroscopy, Raman spectroscopy and multivariate calibration.

    PubMed

    Guo, Canyong; Luo, Xuefang; Zhou, Xiaohua; Shi, Beijia; Wang, Juanjuan; Zhao, Jinqi; Zhang, Xiaoxia

    2017-06-05

    Vibrational spectroscopic techniques such as infrared, near-infrared and Raman spectroscopy have become popular in detecting and quantifying polymorphism of pharmaceutics since they are fast and non-destructive. This study assessed the ability of three vibrational spectroscopy combined with multivariate analysis to quantify a low-content undesired polymorph within a binary polymorphic mixture. Partial least squares (PLS) regression and support vector machine (SVM) regression were employed to build quantitative models. Fusidic acid, a steroidal antibiotic, was used as the model compound. It was found that PLS regression performed slightly better than SVM regression in all the three spectroscopic techniques. Root mean square errors of prediction (RMSEP) were ranging from 0.48% to 1.17% for diffuse reflectance FTIR spectroscopy and 1.60-1.93% for diffuse reflectance FT-NIR spectroscopy and 1.62-2.31% for Raman spectroscopy. The results indicate that diffuse reflectance FTIR spectroscopy offers significant advantages in providing accurate measurement of polymorphic content in the fusidic acid binary mixtures, while Raman spectroscopy is the least accurate technique for quantitative analysis of polymorphs. Copyright © 2017 Elsevier B.V. All rights reserved.

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

    USDA-ARS?s Scientific Manuscript database

    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...

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

    USDA-ARS?s Scientific Manuscript database

    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...

  4. Infrared Reflectance Spectroscopy of Porous Silicas

    NASA Astrophysics Data System (ADS)

    Guiton, Theresa Anne

    Fourier transform infrared (FTIR) specular reflectance spectroscopy was used to examine the fundamental phonon behavior of a series of porous silicas including porous Vycor, xerogels, aerogels, and colloidal solids. The spectra were deconvoluted using Kramers-Kronig analysis techniques, and the corresponding optical constants were determined via the Fresnel equations. The resulting spectra represent the first compilation of such data for low density silicas. The porous silicas revealed unique resonance modes for the imaginary dielectric function and energy loss function. A key distinction amongst the spectra was the change in the band shape of the antisymmetric Si-O-Si stretching modes. For instance, as the porosity level of the particulate systems increased, the peak maxima of the imaginary dielectric functions shifted to higher frequencies while the peak maxima of the associated energy loss function shifted to lower frequencies. In essence, with increasing porosity, the peak maxima of the imaginary dielectric functions and the energy loss functions were converging towards frequencies intermediate to the transverse optical and longitudinal optical modes of fused silica. A similar trend was not observed for the semi-continuous silica matrices. Maxwell Garnett effective medium modeling verified that these modes were a function of the porous microstructure and can be attributed to surface phonon modes. The effect of surface phonon modes was also evident in the absorption coefficient data. However, contrary to the traditional view that changes in the absorption spectra of porous silicas are strictly due to molecular structure, this study has demonstrated that variations can be attributed--both qualitatively and quantitatively--to electrostatic screening effects of finite particles.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    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 ofmore » 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.« less

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

    NASA Astrophysics Data System (ADS)

    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

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

    USDA-ARS?s Scientific Manuscript database

    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...

  8. Determination of protein concentration in raw milk by mid-infrared fourier transform infrared/attenuated total reflectance spectroscopy.

    PubMed

    Etzion, Y; Linker, R; Cogan, U; Shmulevich, I

    2004-09-01

    This study investigates the potential use of attenuated total reflectance spectroscopy in the mid-infrared range for determining protein concentration in raw cow milk. The determination of protein concentration is based on the characteristic absorbance of milk proteins, which includes 2 absorbance bands in the 1500 to 1700 cm(-1) range, known as the amide I and amide II bands, and absorbance in the 1060 to 1100 cm(-1) range, which is associated with phosphate groups covalently bound to casein proteins. To minimize the influence of the strong water band (centered around 1640 cm(-1)) that overlaps with the amide I and amide II bands, an optimized automatic procedure for accurate water subtraction was applied. Following water subtraction, the spectra were analyzed by 3 methods, namely simple band integration, partial least squares (PLS) and neural networks. For the neural network models, the spectra were first decomposed by principal component analysis (PCA), and the neural network inputs were the spectra principal components scores. In addition, the concentrations of 2 constituents expected to interact with the protein (i.e., fat and lactose) were also used as inputs. These approaches were tested with 235 spectra of standardized raw milk samples, corresponding to 26 protein concentrations in the 2.47 to 3.90% (weight per volume) range. The simple integration method led to very poor results, whereas PLS resulted in prediction errors of about 0.22% protein. The neural network approach led to prediction errors of 0.20% protein when based on PCA scores only, and 0.08% protein when lactose and fat concentrations were also included in the model. These results indicate the potential usefulness of Fourier transform infrared/attenuated total reflectance spectroscopy for rapid, possibly online, determination of protein concentration in raw milk.

  9. Environmentally Controlled Infrared Spectroscopy System for Fundamental Studies of Polymer Electrolyte Membranes

    DTIC Science & Technology

    2015-10-15

    to state-of- hydration . Polarization modulated infrared reflection- absorption spectroscopy experiments are enabled by the use of a spin-coater to coat...NAME(S) AND ADDRESS (ES) U.S. Army Research Office P.O. Box 12211 Research Triangle Park, NC 27709-2211 SPEEK, Nafion, Ionomers, state-of- hydration ...enabled correlation of the exchange site structure to state-of- hydration . Polarization modulated infrared reflection-absorption spectroscopy experiments

  10. Prediction of Cortisol and Progesterone Concentrations in Cow Hair Using Near-Infrared Reflectance Spectroscopy (NIRS).

    PubMed

    Tallo-Parra, Oriol; Albanell, Elena; Carbajal, Annais; Monclús, Laura; Manteca, Xavier; Lopez-Bejar, Manel

    2017-08-01

    Concentrations of different steroid hormones have been used in cows as a measure of adrenal or gonadal activity and, thus, as indicators of stress or reproductive state. Detecting cortisol and progesterone in cow hair provides a long-term integrative value of retrospective adrenal or gonadal/placental activity, respectively. Current techniques for steroid detection require a hormone-extraction procedure that involves time, several types of equipment, management of reagents, and some assay procedures (which can also be time-consuming and can destroy the samples). In contrast, near-infrared reflectance spectroscopy (NIRS) is a multi-component predictor technique, characterized as rapid, nondestructive for the sample, and reagent-free. However, as a predictor technique, NIRS needs to be calibrated and validated for each matrix, hormone, and species. The main objective of this study was to evaluate the predictive value of the NIRS technique for hair cortisol and progesterone quantification in cows by using specific enzyme immunoassay as a reference method. Hair samples from 52 adult Friesian lactating cows from a commercial dairy farm were used. Reflectance spectra of hair samples were determined with a NIR reflectance spectrophotometer before and after trimming them. Although similar results were obtained, a slightly better relationship between the reference data and NIRS predicted values was found using trimmed samples. Near infrared reflectance spectroscopy demonstrated its ability to predict cortisol and progesterone concentrations with certain accuracy (R 2  = 0.90 for cortisol and R 2  = 0.87 for progesterone). Although NIRS is far from being a complete alternative to current methodologies, the proposed equations can offer screening capability. Considering the advantages of both fields, our results open the possibility for future work on the combination of hair steroid measurement and NIRS methodology.

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

    PubMed

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

    2015-11-01

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

  12. Rapid profiling of Swiss cheese by attenuated total reflectance (ATR) infrared spectroscopy and descriptive sensory analysis.

    PubMed

    Kocaoglu-Vurma, N A; Eliardi, A; Drake, M A; Rodriguez-Saona, L E; Harper, W J

    2009-08-01

    The acceptability of cheese depends largely on the flavor formed during ripening. The flavor profiles of cheeses are complex and region- or manufacturer-specific which have made it challenging to understand the chemistry of flavor development and its correlation with sensory properties. Infrared spectroscopy is an attractive technology for the rapid, sensitive, and high-throughput analysis of foods, providing information related to its composition and conformation of food components from the spectra. Our objectives were to establish infrared spectral profiles to discriminate Swiss cheeses produced by different manufacturers in the United States and to develop predictive models for determination of sensory attributes based on infrared spectra. Fifteen samples from 3 Swiss cheese manufacturers were received and analyzed using attenuated total reflectance infrared spectroscopy (ATR-IR). The spectra were analyzed using soft independent modeling of class analogy (SIMCA) to build a classification model. The cheeses were profiled by a trained sensory panel using descriptive sensory analysis. The relationship between the descriptive sensory scores and ATR-IR spectra was assessed using partial least square regression (PLSR) analysis. SIMCA discriminated the Swiss cheeses based on manufacturer and production region. PLSR analysis generated prediction models with correlation coefficients of validation (rVal) between 0.69 and 0.96 with standard error of cross-validation (SECV) ranging from 0.04 to 0.29. Implementation of rapid infrared analysis by the Swiss cheese industry would help to streamline quality assurance.

  13. [Near infrared reflectance spectroscopy (NIRS): a novel approach to reconstructing historical changes of primary productivity in Antarctic lake].

    PubMed

    Chen, Qian-Qian; Liu, Xiao-Dong; Liu, Wen-Qi; Jiang, Shan

    2011-10-01

    Compared with traditional chemical analysis methods, reflectance spectroscopy has the advantages of speed, minimal or no sample preparation, non-destruction, and low cost. In order to explore the potential application of spectroscopy technology in the paleolimnological study on Antarctic lakes, we took a lake sediment core in Mochou Lake at Zhongshan Station of Antarctic, and analyzed the near infrared reflectance spectroscopy (NIRS) data in the sedimentary samples. The results showed that the factor loadings of principal component analysis (PCA) displayed very similar depth-profile change pattern with the S2 index, a reliable proxy for the change in historical lake primary productivity. The correlation analysis showed that the values of PCA factor loading and S2 were correlated significantly, suggesting that it is feasible to infer paleoproductivity changes recorded in Antarctic lakes using NIRS technology. Compared to the traditional method of the trough area between 650 and 700 nm, the authors found that the PCA statistical approach was more accurate for reconstructing the change in historical lake primary productivity. The results reported here demonstrate that reflectance spectroscopy can provide a rapid method for the reconstruction of lake palaeoenviro nmental change in the remote Antarctic regions.

  14. Potential and limitation of mid-infrared attenuated total reflectance spectroscopy for real time analysis of raw milk in milking lines.

    PubMed

    Linker, Raphael; Etzion, Yael

    2009-02-01

    Real-time information about milk composition would be very useful for managing the milking process. Mid-infrared spectroscopy, which relies on fundamental modes of molecular vibrations, is routinely used for off-line analysis of milk and the purpose of the present study was to investigate the potential of attenuated total reflectance mid-infrared spectroscopy for real-time analysis of milk in milking lines. The study was conducted with 189 samples from over 70 cows that were collected during an 18 months period. Principal component analysis, wavelets and neural networks were used to develop various models for predicting protein and fat concentration. Although reasonable protein models were obtained for some seasonal sub-datasets (determination errors infrared radiation that causes the spectra to be very sensitive to the presence of fat globules or fat biofilms in the boundary layer that forms at the interface between the milk and the crystal that serves both as radiation waveguide and sensing element. Since manipulations such as homogenisation are not permissible for in-line analysis, these results show that the potential of mid-infrared attenuated total reflectance spectroscopy for in-line milk analysis is indeed quite limited.

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

    PubMed

    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%.

  16. Application of Near Infrared Reflectance Spectroscopy for Rapid and Non-Destructive Discrimination of Hulled Barley, Naked Barley, and Wheat Contaminated with Fusarium

    PubMed Central

    Lim, Jongguk; Kim, Giyoung; Mo, Changyeun; Oh, Kyoungmin; Kim, Geonseob; Ham, Hyeonheui; Kim, Seongmin; Kim, Moon S.

    2018-01-01

    Fusarium is a common fungal disease in grains that reduces the yield of barley and wheat. In this study, a near infrared reflectance spectroscopic technique was used with a statistical prediction model to rapidly and non-destructively discriminate grain samples contaminated with Fusarium. Reflectance spectra were acquired from hulled barley, naked barley, and wheat samples contaminated with Fusarium using near infrared reflectance (NIR) spectroscopy with a wavelength range of 1175–2170 nm. After measurement, the samples were cultured in a medium to discriminate contaminated samples. A partial least square discrimination analysis (PLS-DA) prediction model was developed using the acquired reflectance spectra and the culture results. The correct classification rate (CCR) of Fusarium for the hulled barley, naked barley, and wheat samples developed using raw spectra was 98% or higher. The accuracy of discrimination prediction improved when second and third-order derivative pretreatments were applied. The grains contaminated with Fusarium could be rapidly discriminated using spectroscopy technology and a PLS-DA discrimination model, and the potential of the non-destructive discrimination method could be verified. PMID:29301319

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

    PubMed Central

    Accardo, Grazia; Cioffi, Raffaeke; Colangelo, Francesco; d’Angelo, Raffaele; De Stefano, Luca; Paglietti, Fderica

    2014-01-01

    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). PMID:28788467

  18. [Applications of near infrared reflectance spectroscopy technique to determination of forage mycotoxins].

    PubMed

    Xu, Qing-Fang; Han, Jian-Guo; Yu, Zhu; Yue, Wen-Bin

    2010-05-01

    The near infrared reflectance spectroscopy technique (NIRS) has been explored at many fields such as agriculture, food, chemical, medicine, and so on, due to its rapid, effective, non-destructive, and on-line characteristics. Fungi invasion in forage materials during processing and storage would generate mycotoxins, which were harmful for people and animal through food chains. The determination of mycotoxins included the overelaborated pretreatments such as milling, extracting, chromatography and subsequent process such as enzyme linked immunosorbent assay, high performance liquid chromatography, and thin layer chromatography. The authors hope that high precision and low detection limit spectrum instrument, and software technology and calibration model of mycotoxins determination, will fast measure accurately the quality and quantity of mycotoxins, which will provide basis for reasonable process and utilization of forage and promote the application of NIRS in the safety livestock product.

  19. Sensing cocaine in saliva with attenuated total reflection infrared (ATR-IR) spectroscopy combined with a one-step extraction method

    NASA Astrophysics Data System (ADS)

    Hans, Kerstin M.-C.; Gianella, Michele; Sigrist, Markus W.

    2012-03-01

    On-site drug tests have gained importance, e.g., for protecting the society from impaired drivers. Since today's drug tests are majorly only positive/negative, there is a great need for a reliable, portable and preferentially quantitative drug test. In the project IrSens we aim to bridge this gap with the development of an optical sensor platform based on infrared spectroscopy and focus on cocaine detection in saliva. We combine a one-step extraction method, a sample drying technique and infrared attenuated total reflection (ATR) spectroscopy. As a first step we have developed an extraction technique that allows us to extract cocaine from saliva to an almost infrared-transparent solvent and to record ATR spectra with a commercially available Fourier Transform-infrared spectrometer. To the best of our knowledge this is the first time that such a simple and easy-to-use one-step extraction method is used to transfer cocaine from saliva into an organic solvent and detect it quantitatively. With this new method we are able to reach a current limit of detection around 10 μg/ml. This new extraction method could also be applied to waste water monitoring and controlling caffeine content in beverages.

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

    PubMed

    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. Copyright © 2011 Elsevier Ltd. All rights reserved.

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

    NASA Astrophysics Data System (ADS)

    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.

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

    USDA-ARS?s Scientific Manuscript database

    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...

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

    NASA Astrophysics Data System (ADS)

    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

  4. Analysis of multiple soybean phytonutrients by near-infrared reflectance spectroscopy.

    PubMed

    Zhang, Gaoyang; Li, Penghui; Zhang, Wenfei; Zhao, Jian

    2017-05-01

    Improvement of the nutritional quality of soybean is usually facilitated by a vast range of soybean germplasm with enough information about their multiple phytonutrients. In order to acquire this essential information from a huge number of soybean samples, a rapid analytic method is urgently required. Here, a nondestructive near-infrared reflectance spectroscopy (NIRS) method was developed for rapid and accurate measurement of 25 nutritional components in soybean simultaneously, including fatty acids palmitic acid, stearic acid, oleic acid, linoleic acid, and linolenic acid, vitamin E (VE), α-VE, γ-VE, δ-VE, saponins, isoflavonoids, and flavonoids. Modified partial least squares regression and first, second, third, and fourth derivative transformation was applied for the model development. The 1 minus variance ratio (1-VR) value of the optimal model can reach between the highest 0.95 and lowest 0.64. The predicted values of phytonutrients in soybean using NIRS technology are comparable to those obtained from using the traditional spectrum or chemical methods. A robust NIRS can be adopted as a reliable method to evaluate complex plant constituents for screening large-scale samples of soybean germplasm resources or genetic populations for improvement of nutritional qualities. Graphical Abstract ᅟ.

  5. Using mid-Infrared External Reflectance Spectroscopy to Distinguish Between Different Commercially Produced Poly[Methyl MethAcrylate] (PMMA) Samples - A Null Result

    NASA Astrophysics Data System (ADS)

    Fajardo, Mario; Neel, Christopher; Lacina, David

    2017-06-01

    We report (null) results of experiments testing the hypothesis that mid-infrared (mid-IR) spectroscopy can be used to distinguish samples of poly[methyl methacrylate] (PMMA) obtained from different commercial suppliers. This work was motivated by the desire for a simple non-destructive and non-invasive test for pre-sorting PMMA samples prior to use in shock and high-strain-rate experiments, where PMMA is commonly used as a standard material. We discuss: our choice of mid-IR external reflectance spectroscopy, our approach to recording reflectance spectra at near-normal (θ = 0 + / - 5 degree) incidence and for extracting the wavelength-weighted absorption spectrum from the raw reflectance data via a Kramers-Krönig analysis. We employ extensive signal, which necessitates adopting a special experimental protocol to mitigate the effects of instrumental drift. Finally, we report spectra of three PMMA samples with different commercial pedigrees, and show that they are virtually identical (+ / - 1 % error, 95% confidence); obviating the use of mid-IR reflectance spectroscopy to tell the samples apart.

  6. [Applications of near infrared reflectance spectroscopy in detecting chitin, ergosterol and mycotoxins].

    PubMed

    Yi, Yong-Yan; Li, De-Rong; Zhang, Yun-Wei; Yang, Fu-Yu

    2009-07-01

    The invasion extent and harmfulness of fungi can be determined by chitin, ergosterol and mycotoxins. It is important to monitor chitin, ergosterol and mycotoxins changes to prevent contamination of forage and feed products, and effectively control the sustainable development of the mildew. Predication of these chemical materials was often completed by laboratory analysis, which was time-consuming and cumbersome and could not reflect the results in time in the past. Near infrared reflectance spectroscopy (NIRS) is a rapid, convenient, highly efficient, nondestructive and low-cost analytical technique, which has been widely used in various fields such as food field and feed field for quantitative and qualitative analysis. It has a great potentiality of application in quality analysis. In this paper, the principle and the characteristic of NIRS and its applications in food, forage, feed and other agriculture products quality analysis were introduced. Its applications in fungal biomass (chitin, ergosterol) and mycotoxins were mainly reviewed. NIRS was used to quantify chitin, ergosterol and mycotoxins. Calibration equations and validation equations for these materials were developed. It is also expected that NIRS will play a more and more important role in the field of fungi with the establishment of calibration equation and improvement of model database.

  7. Cartilage analysis by reflection spectroscopy

    NASA Astrophysics Data System (ADS)

    Laun, T.; Muenzer, M.; Wenzel, U.; Princz, S.; Hessling, M.

    2015-07-01

    A cartilage bioreactor with analytical functions for cartilage quality monitoring is being developed. For determining cartilage composition, reflection spectroscopy in the visible (VIS) and near infrared (NIR) spectral region is evaluated. Main goal is the determination of the most abundant cartilage compounds water, collagen I and collagen II. Therefore VIS and NIR reflection spectra of different cartilage samples of cow, pig and lamb are recorded. Due to missing analytical instrumentation for identifying the cartilage composition of these samples, typical literature concentration values are used for the development of chemometric models. In spite of these limitations the chemometric models provide good cross correlation results for the prediction of collagen I and II and water concentration based on the visible and the NIR reflection spectra.

  8. Infrared Spectroscopy of Blood for Disease Identification

    NASA Astrophysics Data System (ADS)

    Pichardo, J. L.; Huerta-Franco, R.; Álvarez, R. R.; Bernal, J.; Gutiérrez-Juárez, G.; Palomares-Anda, P.

    2003-09-01

    Total reflectance attenuated infrared Fourier transform spectroscopy was used to analyze blood samples. Plasma and red blood cells were separated by centrifugation. The spectra were recorded from 200 to 4000 cm-1 under the same conditions for all samples. Samples of healthy donors were compared with those patients with different diseases (polycythemia and high blood pressure). Patients were under medical control at the time of the study. However, the preliminary results reveal that blood samples from healthy subjects had different infrared spectra compared to the non healthy patients.

  9. Crop/weed discrimination using near-infrared reflectance spectroscopy (NIRS)

    NASA Astrophysics Data System (ADS)

    Zhang, Yun; He, Yong

    2006-09-01

    The traditional uniform herbicide application often results in an over chemical residues on soil, crop plants and agriculture produce, which have imperiled the environment and food security. Near-infrared reflectance spectroscopy (NIRS) offers a promising means for weed detection and site-specific herbicide application. In laboratory, a total of 90 samples (30 for each species) of the detached leaves of two weeds, i.e., threeseeded mercury (Acalypha australis L.) and fourleafed duckweed (Marsilea quadrfolia L.), and one crop soybean (Glycine max) was investigated for NIRS on 325- 1075 nm using a field spectroradiometer. 20 absorbance samples of each species after pretreatment were exported and the lacked Y variables were assigned independent values for partial least squares (PLS) analysis. During the combined principle component analysis (PCA) on 400-1000 nm, the PC1 and PC2 could together explain over 91% of the total variance and detect the three plant species with 98.3% accuracy. The full-cross validation results of PLS, i.e., standard error of prediction (SEP) 0.247, correlation coefficient (r) 0.954 and root mean square error of prediction (RMSEP) 0.245, indicated an optimum model for weed identification. By predicting the remaining 10 samples of each species in the PLS model, the results with deviation presented a 100% crop/weed detection rate. Thus, it could be concluded that PLS was an available alternative of for qualitative weed discrimination on NTRS.

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

    PubMed

    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. Exploration of attenuated total reflectance mid-infrared spectroscopy and multivariate calibration to measure immunoglobulin G in human sera.

    PubMed

    Hou, Siyuan; Riley, Christopher B; Mitchell, Cynthia A; Shaw, R Anthony; Bryanton, Janet; Bigsby, Kathryn; McClure, J Trenton

    2015-09-01

    Immunoglobulin G (IgG) is crucial for the protection of the host from invasive pathogens. Due to its importance for human health, tools that enable the monitoring of IgG levels are highly desired. Consequently there is a need for methods to determine the IgG concentration that are simple, rapid, and inexpensive. This work explored the potential of attenuated total reflectance (ATR) infrared spectroscopy as a method to determine IgG concentrations in human serum samples. Venous blood samples were collected from adults and children, and from the umbilical cord of newborns. The serum was harvested and tested using ATR infrared spectroscopy. Partial least squares (PLS) regression provided the basis to develop the new analytical methods. Three PLS calibrations were determined: one for the combined set of the venous and umbilical cord serum samples, the second for only the umbilical cord samples, and the third for only the venous samples. The number of PLS factors was chosen by critical evaluation of Monte Carlo-based cross validation results. The predictive performance for each PLS calibration was evaluated using the Pearson correlation coefficient, scatter plot and Bland-Altman plot, and percent deviations for independent prediction sets. The repeatability was evaluated by standard deviation and relative standard deviation. The results showed that ATR infrared spectroscopy is potentially a simple, quick, and inexpensive method to measure IgG concentrations in human serum samples. The results also showed that it is possible to build a united calibration curve for the umbilical cord and the venous samples. Copyright © 2015 Elsevier B.V. All rights reserved.

  12. A rapid field test for the measurement of bovine serum immunoglobulin G using attenuated total reflectance infrared spectroscopy.

    PubMed

    Elsohaby, Ibrahim; Hou, Siyuan; McClure, J Trenton; Riley, Christopher B; Shaw, R Anthony; Keefe, Gregory P

    2015-08-20

    Following the recent development of a new approach to quantitative analysis of IgG concentrations in bovine serum using transmission infrared spectroscopy, the potential to measure IgG levels using technology and a device better designed for field use was investigated. A method using attenuated total reflectance infrared (ATR) spectroscopy in combination with partial least squares (PLS) regression was developed to measure bovine serum IgG concentrations. ATR spectroscopy has a distinct ease-of-use advantage that may open the door to routine point-of-care testing. Serum samples were collected from calves and adult cows, tested by a reference RID method, and ATR spectra acquired. The spectra were linked to the RID-IgG concentrations and then randomly split into two sets: calibration and prediction. The calibration set was used to build a calibration model, while the prediction set was used to assess the predictive performance and accuracy of the final model. The procedure was repeated for various spectral data preprocessing approaches. For the prediction set, the Pearson's and concordance correlation coefficients between the IgG measured by RID and predicted by ATR spectroscopy were both 0.93. The Bland Altman plot revealed no obvious systematic bias between the two methods. ATR spectroscopy showed a sensitivity for detection of failure of transfer of passive immunity (FTPI) of 88 %, specificity of 100 % and accuracy of 94 % (with IgG <1000 mg/dL as the FTPI cut-off value). ATR spectroscopy in combination with multivariate data analysis shows potential as an alternative approach for rapid quantification of IgG concentrations in bovine serum and the diagnosis of FTPI in calves.

  13. Preliminary Method for Direct Quantification of Colistin Methanesulfonate by Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy

    PubMed Central

    Niece, Krista L.

    2015-01-01

    Colistin use has increased in response to the advent of infections caused by multidrug-resistant organisms. It is administered parenterally as an inactive prodrug, colistin methanesulfonate (CMS). Various formulations of CMS and labeling conventions can lead to confusion about colistin dosing, and questions remain about the pharmacokinetics of CMS. Since CMS does not have strong UV absorbance, current methods employ a laborious process of chemical conversion to colistin followed by precolumn derivatization to detect formed colistin by high-performance liquid chromatography. Here, we report a method for direct quantification of colistin methanesulfonate by attenuated total reflectance Fourier transform infrared spectroscopy (ATR FTIR). PMID:26124160

  14. Optical diffuse reflectance accessory for measurements of skin tissue by near-infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Marbach, R.; Heise, H. M.

    1995-02-01

    An optimized accessory for measuring the diffuse reflectance spectra of human skin tissue in the near-infrared spectral range is presented. The device includes an on-axis ellipsoidal collecting mirror with efficient illumination optics for small sampling areas of bulky body specimens. The optical design is supported by the results of a Monte Carlo simulation study of the reflectance characteristics of skin tissue. Because the results evolved from efforts to measure blood glucose noninvasively, the main emphasis is placed on the long-wavelength near-infrared range where sufficient penetration depth for radiation into tissue is still available. The accessory is applied for in vivo diffuse reflectance measurements.

  15. Analysis of ecstasy tablets: comparison of reflectance and transmittance near infrared spectroscopy.

    PubMed

    Schneider, Ralph Carsten; Kovar, Karl-Artur

    2003-07-08

    Calibration models for the quantitation of commonly used ecstasy substances have been developed using near infrared spectroscopy (NIR) in diffuse reflectance and in transmission mode by applying seized ecstasy tablets for model building and validation. The samples contained amphetamine, N-methyl-3,4-methylenedioxy-amphetamine (MDMA) and N-ethyl-3,4-methylenedioxy-amphetamine (MDE) in different concentrations. All tablets were analyzed using high performance liquid chromatography (HPLC) with diode array detection as reference method. We evaluated the performance of each NIR measurement method with regard to its ability to predict the content of each tablet with a low root mean square error of prediction (RMSEP). Best calibration models could be generated by using NIR measurement in transmittance mode with wavelength selection and 1/x-transformation of the raw data. The models build in reflectance mode showed higher RMSEPs using as data pretreatment, wavelength selection, 1/x-transformation and a second order Savitzky-Golay derivative with five point smoothing was applied to obtain the best models. To estimate the influence of inhomogeneities in the illegal tablets, a calibration of the destroyed, i.e. triturated samples was build and compared to the corresponding data of the whole tablets. The calibrations using these homogenized tablets showed lower RMSEPs. We can conclude that NIR analysis of ecstasy tablets in transmission mode is more suitable than measurement in diffuse reflectance to obtain quantification models for their active ingredients with regard to low errors of prediction. Inhomogeneities in the samples are equalized when measuring the tablets as powdered samples.

  16. Reflectance Infrared Spectroscopy on Operating Surface Acoustic Wave Chemical Sensors During Exposure to Gas-Phase Analytes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Hierlemann, A.; Hill, M.; Ricco, A.J.

    We have developed instrumentation to enable the combination of surface acoustic wave (SAW) sensor measurements with direct, in-situ molecular spectroscopic measurements to understand the response of the SAW sensors with respect to the interfacial chemistry of surface-confined sensing films interacting with gas-phase analytes. Specifically, the instrumentation and software was developed to perform in-situ Fourier-transform infrared external-reflectance spectroscopy (FTIR-ERS) on operating SAW devices during dosing of their chemically modified surfaces with analytes. By probing the surface with IR spectroscopy during gas exposure, it is possible to understand in unprecedented detail the interaction processes between the sorptive SAW coatings and the gaseousmore » analyte molecules. In this report, we provide details of this measurement system, and also demonstrate the utility of these combined measurements by characterizing the SAW and FTIR-ERS responses of organic thin-film sensor coatings interacting with gas-phase analytes.« less

  17. [Near-infrared reflectance spectroscopy predicts protein, moisture and ash in beans].

    PubMed

    Gao, Huiyu; Wang, Guodong; Men, Jianhua; Wang, Zhu

    2017-05-01

    To explore the potential of near-infrared reflectance( NIR)spectroscopy to determine macronutrient contents in beans. NIR spectra and analytical measurements of protein, moisture and ash were collected from 70 kinds of beans. Reference methods were used to analyze all the ground beans samples. NIR spectra on intact and ground beans samples were registered. Partial least-squares( PLS)regression models were developed with principal components analysis( PCA) to assign 49 bean accessions to a calibration data set and 21 accessions to an external validation set. For intact beans, the relative predictive determinant( RPD) values for protein and ash( 3. 67 and 3. 97, respectively) were good for screening. RPD value for moisture was only 1. 39, which was not recommended. For ground beans, the RPD values for protein, moisture and ash( 6. 63, 5. 25 and 3. 57, respectively) were good enough for screening. The protein, moisture and ash levels for intact and ground beans were all significantly correlated( P < 0. 001) between the NIR and reference method and there was no statistically significant difference in the mean with these three traits. This research demonstrates that NIR is a promising technique for simultaneous sorting ofmultiple traits in beans with no or easy sample preparation.

  18. Prediction of Soil Organic Carbon at the European Scale by Visible and Near InfraRed Reflectance Spectroscopy.

    PubMed

    Stevens, Antoine; Nocita, Marco; Tóth, Gergely; Montanarella, Luca; van Wesemael, Bas

    2013-01-01

    Soil organic carbon is a key soil property related to soil fertility, aggregate stability and the exchange of CO2 with the atmosphere. Existing soil maps and inventories can rarely be used to monitor the state and evolution in soil organic carbon content due to their poor spatial resolution, lack of consistency and high updating costs. Visible and Near Infrared diffuse reflectance spectroscopy is an alternative method to provide cheap and high-density soil data. However, there are still some uncertainties on its capacity to produce reliable predictions for areas characterized by large soil diversity. Using a large-scale EU soil survey of about 20,000 samples and covering 23 countries, we assessed the performance of reflectance spectroscopy for the prediction of soil organic carbon content. The best calibrations achieved a root mean square error ranging from 4 to 15 g C kg(-1) for mineral soils and a root mean square error of 50 g C kg(-1) for organic soil materials. Model errors are shown to be related to the levels of soil organic carbon and variations in other soil properties such as sand and clay content. Although errors are ∼5 times larger than the reproducibility error of the laboratory method, reflectance spectroscopy provides unbiased predictions of the soil organic carbon content. Such estimates could be used for assessing the mean soil organic carbon content of large geographical entities or countries. This study is a first step towards providing uniform continental-scale spectroscopic estimations of soil organic carbon, meeting an increasing demand for information on the state of the soil that can be used in biogeochemical models and the monitoring of soil degradation.

  19. Prediction of Soil Organic Carbon at the European Scale by Visible and Near InfraRed Reflectance Spectroscopy

    PubMed Central

    Stevens, Antoine; Nocita, Marco; Tóth, Gergely; Montanarella, Luca; van Wesemael, Bas

    2013-01-01

    Soil organic carbon is a key soil property related to soil fertility, aggregate stability and the exchange of CO2 with the atmosphere. Existing soil maps and inventories can rarely be used to monitor the state and evolution in soil organic carbon content due to their poor spatial resolution, lack of consistency and high updating costs. Visible and Near Infrared diffuse reflectance spectroscopy is an alternative method to provide cheap and high-density soil data. However, there are still some uncertainties on its capacity to produce reliable predictions for areas characterized by large soil diversity. Using a large-scale EU soil survey of about 20,000 samples and covering 23 countries, we assessed the performance of reflectance spectroscopy for the prediction of soil organic carbon content. The best calibrations achieved a root mean square error ranging from 4 to 15 g C kg−1 for mineral soils and a root mean square error of 50 g C kg−1 for organic soil materials. Model errors are shown to be related to the levels of soil organic carbon and variations in other soil properties such as sand and clay content. Although errors are ∼5 times larger than the reproducibility error of the laboratory method, reflectance spectroscopy provides unbiased predictions of the soil organic carbon content. Such estimates could be used for assessing the mean soil organic carbon content of large geographical entities or countries. This study is a first step towards providing uniform continental-scale spectroscopic estimations of soil organic carbon, meeting an increasing demand for information on the state of the soil that can be used in biogeochemical models and the monitoring of soil degradation. PMID:23840459

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

    PubMed

    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. © The Author(s) 2016.

  1. Broadband Mid-Infrared Stand-Off Reflection-Absorption Spectroscopy Using a Pulsed External Cavity Quantum Cascade Laser.

    PubMed

    Liu, Xunchen; Chae, Inseok; Miriyala, Naresh; Lee, Dongkyu; Thundat, Thomas; Kim, Seonghwan

    2017-07-01

    Broadband mid-infrared molecular spectroscopy is essential for detection and identification of many chemicals and materials. In this report, we present stand-off mid-infrared spectra of 1,3,5-trinitro-1,3,5-triazine or cyclotrimethylene trinitramine (RDX) residues on a stainless-steel surface measured by a broadband external cavity quantum cascade laser (QCL) system. The pulsed QCL is continuously scanned over 800 cm -1 in the molecular fingerprint region and the amplitude of the reflection signal is measured by either a boxcar-averager-based scheme or a lock-in-amplifier-based scheme with 1 MHz and 100 kHz quartz crystal oscillators. The main background noise is due to the laser source instability and is around 0.1% of normalized intensity. The direct absorption spectra have linewidth resolution around 0.1 cm -1 and peak height sensitivity around 10 -2 due to baseline interference fringes. Stand-off detection of 5-50 µg/cm 2 of RDX trace adsorbed on a stainless steel surface at the distance of 5 m is presented.

  2. Identification of Uranium Minerals in Natural U-Bearing Rocks Using Infrared Reflectance Spectroscopy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Beiswenger, Toya N.; Gallagher, Neal B.; Myers, Tanya L.

    The identification of minerals, including uranium-bearing minerals, is traditionally a labor-intensive-process using x-ray diffraction (XRD), fluorescence, or other solid-phase and wet chemical techniques. While handheld XRD and fluorescence instruments can aid in field identification, handheld infrared reflectance spectrometers can also be used in industrial or field environments, with rapid, non-destructive identification possible via spectral analysis of the solid’s reflectance spectrum. We have recently developed standard laboratory measurement methods for the infrared (IR) reflectance of solids and have investigated using these techniques for the identification of uranium-bearing minerals, using XRD methods for ground-truth. Due to the rich colors of such species,more » including distinctive spectroscopic signatures in the infrared, identification is facile and specific, both for samples that are pure or are partially composed of uranium (e.g. boltwoodite, schoepite, tyuyamunite, carnotite, etc.) or non-uranium minerals. The method can be used to detect not only pure and partial minerals, but is quite sensitive to chemical change such as hydration (e.g. schoepite). We have further applied statistical methods, in particular classical least squares (CLS) and multivariate curve resolution (MCR) for discrimination of such uranium minerals and two uranium pure chemicals (U3O8 and UO2) against common background materials (e.g. silica sand, asphalt, calcite, K-feldspar) with good success. Each mineral contains unique infrared spectral features; some of the IR features are similar or common to entire classes of minerals, typically arising from similar chemical moieties or functional groups in the minerals: phosphates, sulfates, carbonates, etc. These characteristic 2 infrared bands generate the unique (or class-specific) bands that distinguish the mineral from the interferents or backgrounds. We have observed several cases where the chemical moieties that provide

  3. Classification of Fusarium-Infected Korean Hulled Barley Using Near-Infrared Reflectance Spectroscopy and Partial Least Squares Discriminant Analysis

    PubMed Central

    Lim, Jongguk; Kim, Giyoung; Mo, Changyeun; Oh, Kyoungmin; Yoo, Hyeonchae; Ham, Hyeonheui; Kim, Moon S.

    2017-01-01

    The purpose of this study is to use near-infrared reflectance (NIR) spectroscopy equipment to nondestructively and rapidly discriminate Fusarium-infected hulled barley. Both normal hulled barley and Fusarium-infected hulled barley were scanned by using a NIR spectrometer with a wavelength range of 1175 to 2170 nm. Multiple mathematical pretreatments were applied to the reflectance spectra obtained for Fusarium discrimination and the multivariate analysis method of partial least squares discriminant analysis (PLS-DA) was used for discriminant prediction. The PLS-DA prediction model developed by applying the second-order derivative pretreatment to the reflectance spectra obtained from the side of hulled barley without crease achieved 100% accuracy in discriminating the normal hulled barley and the Fusarium-infected hulled barley. These results demonstrated the feasibility of rapid discrimination of the Fusarium-infected hulled barley by combining multivariate analysis with the NIR spectroscopic technique, which is utilized as a nondestructive detection method. PMID:28974012

  4. [Fast determination of induction period of motor gasoline using Fourier transform attenuated total reflection infrared spectroscopy].

    PubMed

    Liu, Ya-Fei; Yuan, Hong-Fu; Song, Chun-Feng; Xie, Jin-Chun; Li, Xiao-Yu; Yan, De-Lin

    2014-11-01

    A new method is proposed for the fast determination of the induction period of gasoline using Fourier transform attenuated total reflection infrared spectroscopy (ATR-FTIR). A dedicated analysis system with the function of spectral measurement, data processing, display and storage was designed and integrated using a Fourier transform infrared spectrometer module and chemometric software. The sample presentation accessory designed which has advantages of constant optical path, convenient sample injection and cleaning is composed of a nine times reflection attenuated total reflectance (ATR) crystal of zinc selenide (ZnSe) coated with a diamond film and a stainless steel lid with sealing device. The influence of spectral scanning number and repeated sample loading times on the spectral signal-to-noise ratio was studied. The optimum spectral scanning number is 15 times and the optimum sample loading number is 4 times. Sixty four different gasoline samples were collected from the Beijing-Tianjin area and the induction period values were determined as reference data by standard method GB/T 8018-87. The infrared spectra of these samples were collected in the operating condition mentioned above using the dedicated fast analysis system. Spectra were pretreated using mean centering and 1st derivative to reduce the influence of spectral noise and baseline shift A PLS calibration model for the induction period was established by correlating the known induction period values of the samples with their spectra. The correlation coefficient (R2), standard error of calibration (SEC) and standard error of prediction (SEP) of the model are 0.897, 68.3 and 91.9 minutes, respectively. The relative deviation of the model for gasoline induction period prediction is less than 5%, which meets the requirements of repeatability tolerance in GB method. The new method is simple and fast. It takes no more than 3 minutes to detect one sample. Therefore, the method is feasible for implementing

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

    NASA Astrophysics Data System (ADS)

    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.

  6. Detection of Organic Matter in Sediments with Near-Infrared Reflectance Spectroscopy: Effects of Mineralogy, Albedo and Hydration

    NASA Astrophysics Data System (ADS)

    Kaplan, H. H.; Milliken, R.

    2014-12-01

    Laboratory, field-, and satellite-based visible-near infrared reflectance spectroscopy allows for rapid, remote, and non-destructive analysis of geologic materials to identify mineralogy as well as organic compounds. This type of analysis has potential to aid the search for organics on Mars as a means of first detection of reduced carbon, or to study organic matter nondestructively in valuable samples such as meteorites. In order to assess potential applications of this method we aim to answer fundamental questions about detection limits and quantification of organic matter using reflectance spectroscopy. Laboratory mixtures and natural samples are measured for total organic carbon (TOC in wt.%) with standard methods and reflectance spectroscopy. Absorption features due to C-H2 and C-H3 bonds are observed in the 3.3 to 3.5μm (3000 to 2850 cm-1) wavelength region. A strong H2O feature near 3μm, as well as carbonate-related absorptions near 3.4µm, are also found in this spectral region and can complicate detection of organic material, particularly at low TOC values. In natural samples without carbonate there appears to be a linear trend between TOC and the band depth of organic absorptions; samples that have low albedo, or strong 3μm water features deviate from this trend line. Spectra of samples with carbonate may be modeled with Gaussians to remove the influence of the carbonate features and better match the organic absorption trend. Early results indicate that quantification of organic matter in natural fine-grained samples using reflectance spectroscopy will need to take low-albedo components and water content into account. Detection limits may also depend on these properties; organic absorption features are clearly seen in the lowest TOC sample measured so far (0.08wt% or 800ppm), which is a relatively bright, carbonate-free, quartz- and clay-dominated outcrop sample. A series of laboratory experiments have been undertaken in which known amounts of organic

  7. Study of Surface Wettability Change of Unconsolidated Sand Using Diffuse Reflectance Infrared Fourier Transform Spectroscopy and Thermogravimetric Analysis.

    PubMed

    Gómora-Herrera, Diana; Navarrete Bolaños, Juan; Lijanova, Irina V; Olivares-Xometl, Octavio; Likhanova, Natalya V

    2018-04-01

    The effects exerted by the adsorption of vapors of a non-polar compound (deuterated benzene) and a polar compound (water) on the surface of Ottawa sand and a sample of reservoir sand (Channel), which was previously impregnated with silicon oil or two kinds of surfactants, (2-hydroxyethyl) trimethylammonium oleate (HETAO) and (2-hydroxyethyl)trimethylammonium azelate (HETAA), were studied by diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and thermogravimetric analysis (TGA). The surface chemistry of the sandstone rocks was elucidated by X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM) with energy dispersive X-ray spectroscopy (EDX). Terminal surface groups such as hydroxyls can strongly adsorb molecules that interact with these surface groups (surfactants), resulting in a wettability change. The wettability change effect suffered by the surface after treating it with surfactants was possible to be detected by the DRIFTS technique, wherein it was observed that the surface became more hydrophobic after being treated with silicon oil and HETAO; the surface became more hydrophilic after treating it with HETAA.

  8. Fast determination of total ginsenosides content in ginseng powder by near infrared reflectance spectroscopy

    NASA Astrophysics Data System (ADS)

    Chen, Hua-cai; Chen, Xing-dan; Lu, Yong-jun; Cao, Zhi-qiang

    2006-01-01

    Near infrared (NIR) reflectance spectroscopy was used to develop a fast determination method for total ginsenosides in Ginseng (Panax Ginseng) powder. The spectra were analyzed with multiplicative signal correction (MSC) correlation method. The best correlative spectra region with the total ginsenosides content was 1660 nm~1880 nm and 2230nm~2380 nm. The NIR calibration models of ginsenosides were built with multiple linear regression (MLR), principle component regression (PCR) and partial least squares (PLS) regression respectively. The results showed that the calibration model built with PLS combined with MSC and the optimal spectrum region was the best one. The correlation coefficient and the root mean square error of correction validation (RMSEC) of the best calibration model were 0.98 and 0.15% respectively. The optimal spectrum region for calibration was 1204nm~2014nm. The result suggested that using NIR to rapidly determinate the total ginsenosides content in ginseng powder were feasible.

  9. Minimally invasive screening for colitis using attenuated total internal reflectance Fourier transform infrared spectroscopy

    PubMed Central

    Titus, Jitto; Viennois, Emilie; Merlin, Didier; Perera, A. G. Unil

    2016-01-01

    This article describes a rapid, simple and cost-effective technique that could lead to a screening method for colitis without the need for biopsies or in vivo measurements. This screening technique includes the testing of serum using Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) spectroscopy for the colitis-induced increased presence of mannose. Chronic (Interleukin 10 knockout) and acute (Dextran Sodium Sulphate-induced) models for colitis are tested using the ATR-FTIR technique. Arthritis (Collagen Antibody Induced Arthritis) and metabolic syndrome (Toll like receptor 5 knockout) models are also tested as controls. The marker identified as mannose uniquely screens and distinguishes the colitic from the non-colitic samples and the controls. The reference or the baseline spectrum could be the pooled and averaged spectra of non-colitic samples or the subject's previous sample spectrum. This shows the potential of having individualized route maps of disease status, leading to personalized diagnosis and drug management. PMID:27094092

  10. Characterization and Application of a Grazing Angle Objective for Quantitative Infrared Reflection Microspectroscopy

    NASA Technical Reports Server (NTRS)

    Pepper, Stephen V.

    1995-01-01

    A grazing angle objective on an infrared microspectrometer is studied for quantitative spectroscopy by considering the angular dependence of the incident intensity within the objective's angular aperture. The assumption that there is no angular dependence is tested by comparing the experimental reflectance of Si and KBr surfaces with the reflectance calculated by integrating the Fresnel reflection coefficient over the angular aperture under this assumption. Good agreement was found, indicating that the specular reflectance of surfaces can straight-forwardly be quantitatively integrated over the angular aperture without considering non-uniform incident intensity. This quantitative approach is applied to the thickness determination of dipcoated Krytox on gold. The infrared optical constants of both materials are known, allowing the integration to be carried out. The thickness obtained is in fair agreement with the value determined by ellipsometry in the visible. Therefore, this paper illustrates a method for more quantitative use of a grazing angle objective for infrared reflectance microspectroscopy.

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

    PubMed

    da Silva, Fabiana E B; Flores, Érico M M; Parisotto, Graciele; Müller, Edson I; Ferrão, Marco F

    2016-03-01

    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.

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

    NASA Astrophysics Data System (ADS)

    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.

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

    PubMed

    Galvez-Sola, Luis; García-Sánchez, Francisco; Pérez-Pérez, Juan G; Gimeno, Vicente; Navarro, Josefa M; Moral, Raul; Martínez-Nicolás, Juan J; Nieves, Manuel

    2015-01-01

    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 5 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 reflectance 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 concentration, 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 (Rv = 0.99) and Ca (Rv = 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.

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

    PubMed Central

    Galvez-Sola, Luis; García-Sánchez, Francisco; Pérez-Pérez, Juan G.; Gimeno, Vicente; Navarro, Josefa M.; Moral, Raul; Martínez-Nicolás, Juan J.; Nieves, Manuel

    2015-01-01

    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 5 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 reflectance 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 concentration, 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 (Rv = 0.99) and Ca (Rv = 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. PMID:26257767

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

    USDA-ARS?s Scientific Manuscript database

    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-...

  16. Influence of earlobe thickness on near infrared spectroscopy

    NASA Astrophysics Data System (ADS)

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

    2017-03-01

    Near-infrared spectroscopy has been recognized as a potential technology for noninvasive blood glucose sensing. However, the detected spectral signal is unstable mainly because of (1) the weak light absorption of glucose itself within NIR range, (2) the influence of temperature and individual differences of biotissue. Our previous results demonstrated that the synergistic effect of both transmittance and reflectance could enhance the strength of the detection signal. In this talk, we design a set of experiments to analyze the effect of earlobe thickness on Near Infrared spectroscopic measurement by using home-made optical fiber probe within the wavelength of 1000-1600nm. Firstly, we made a MC simulation of single-layer skin model and five-layer skin model to get the diffused transmittance spectra and diffused reflectance spectra under different optaical path lengths. And then we obtain the spectra of the earlobes from different volunteers by the same way. The experimental results showed that with the increase of the thickness,the light intensity of diffused transmittance decreases, and the light intensity of diffused reflectance remaines substantially unchanged.

  17. [Applications of near-infrared spectroscopy to analysis of traditional Chinese herbal medicine].

    PubMed

    Li, Yan-Zhou; Min, Shun-Geng; Liu, Xia

    2008-07-01

    Analysis of traditional Chinese herbal medicine is of great importance to its quality control Conventional analysis methods can not meet the requirement of rapid and on-line analysis because of complex process more experiences or needed. In recent years, near-infrared spectroscopy technique has been used for rapid determination of active components, on-line quality control, identification of counterfeit and discrimination of geographical origins of herbal medicines and so on, due to its advantages of simple pretreatment, high efficiency, convenience to use solid diffuse reflection spectroscopy and fiber. In the present paper, the principles and methods of near-infrared spectroscopy technique are introduced concisely. Especially, the applications of this technique in quantitative analysis and qualitative analysis of traditional Chinese herbal medicine are reviewed.

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

    PubMed

    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. Copyright (c) 2009 Elsevier Ltd. All rights reserved.

  19. Utilization of functional near infrared spectroscopy for non-invasive evaluation

    NASA Astrophysics Data System (ADS)

    Halim, A. A. A.; Laili, M. H.; Aziz, N. A.; Laili, A. R.; Salikin, M. S.; Rusop, M.

    2016-07-01

    The goal of this brief review is to report the techniques of functional near infrared spectroscopy for non-invasive evaluation in human study. The development of functional near infrared spectroscopy (fNIRS) technologies has advanced quantification signal using multiple wavelength and detector to solve the propagation of light inside the tissues including the absorption, scattering coefficient and to define the light penetration into tissues multilayers. There are a lot of studies that demonstrate signal from fNIRS which can be used to evaluate the changes of oxygenation level and measure the limitation of muscle performance in human brain and muscle tissues. Comprehensive reviews of diffuse reflectance based on beer lambert law theory were presented in this paper. The principle and development of fNIRS instrumentation is reported in detail.

  20. Rapid biochemical methane potential prediction of urban organic waste with near-infrared reflectance spectroscopy.

    PubMed

    Fitamo, T; Triolo, J M; Boldrin, A; Scheutz, C

    2017-08-01

    The anaerobic digestibility of various biomass feedstocks in biogas plants is determined with biochemical methane potential (BMP) assays. However, experimental BMP analysis is time-consuming, costly and challenging to optimise stock management and feeding to achieve improved biogas production. The aim of the present study is to develop a fast and reliable model based on near-infrared reflectance spectroscopy (NIRS) for the BMP prediction of urban organic waste (UOW). The model comprised 87 UOW samples. Additionally, 88 plant biomass samples were included, to develop a combined model predicting BMP. The coefficient of determination (R 2 ) and root mean square error in prediction (RMSE P ) of the UOW model were 0.88 and 44 mL CH 4 /g VS, while the combined model was 0.89 and 50 mL CH 4 /g VS. Improved model performance was obtained for the two individual models compared to the combined version. The BMP prediction with NIRS was satisfactory and moderately successful. Copyright © 2017 Elsevier Ltd. All rights reserved.

  1. Infrared spectroscopy and spectroscopic imaging in forensic science.

    PubMed

    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.

  2. Prediction of Ba, Co and Ni for tropical soils using diffuse reflectance spectroscopy and X-ray fluorescence spectroscopy

    NASA Astrophysics Data System (ADS)

    Arantes Camargo, Livia; Marques Júnior, José; Reynaldo Ferracciú Alleoni, Luís; Tadeu Pereira, Gener; De Bortoli Teixeira, Daniel; Santos Rabelo de Souza Bahia, Angélica

    2017-04-01

    Environmental impact assessments may be assisted by spatial characterization of potentially toxic elements (PTEs). Diffuse reflectance spectroscopy (DRS) and X-ray fluorescence spectroscopy (XRF) are rapid, non-destructive, low-cost, prediction tools for a simultaneous characterization of different soil attributes. Although low concentrations of PTEs might preclude the observation of spectral features, their contents can be predicted using spectroscopy by exploring the existing relationship between the PTEs and soil attributes with spectral features. This study aimed to evaluate, in three geomorphic surfaces of Oxisols, the capacity for predicting PTEs (Ba, Co, and Ni) and their spatial variability by means of diffuse reflectance spectroscopy (DRS) and X-ray fluorescence spectroscopy (XRF). For that, soil samples were collected from three geomorphic surfaces and analyzed for chemical, physical, and mineralogical properties, and then analyzed in DRS (visible + near infrared - VIS+NIR and medium infrared - MIR) and XRF equipment. PTE prediction models were calibrated using partial least squares regression (PLSR). PTE spatial distribution maps were built using the values calculated by the calibrated models that reached the best accuracy using geostatistics. PTE prediction models were satisfactorily calibrated using MIR DRS for Ba, and Co (residual prediction deviation - RPD > 3.0), Vis DRS for Ni (RPD > 2.0) and FRX for all the studied PTEs (RPD > 1.8). DRS- and XRF-predicted values allowed the characterization and the understanding of spatial variability of the studied PTEs.

  3. Total reflection infrared spectroscopy of water-ice and frozen aqueous NaCl solutions

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Walker, Rachel L.; Searles, Keith; Willard, Jesse A.

    2013-12-28

    Liquid-like and liquid water at and near the surface of water-ice and frozen aqueous sodium chloride films were observed using attenuated total reflection infrared spectroscopy (ATR-IR). The concentration of NaCl ranged from 0.0001 to 0.01 M and the temperature varied from the melting point of water down to 256 K. The amount of liquid brine at the interface of the frozen films with the germanium ATR crystal increased with salt concentration and temperature. Experimental spectra are compared to reflection spectra calculated for a simplified morphology of a uniform liquid layer between the germanium crystal and the frozen film. This morphologymore » allows for the amount of liquid observed in an experimental spectrum to be converted to the thickness of a homogenous layer with an equivalent amount of liquid. These equivalent thickness ranges from a nanometer for water-ice at 260 K to 170 nm for 0.01 M NaCl close to the melting point. The amounts of brine observed are over an order of magnitude less than the total liquid predicted by equilibrium thermodynamic models, implying that the vast majority of the liquid fraction of frozen solutions may be found in internal inclusions, grain boundaries, and the like. Thus, the amount of liquid and the solutes dissolved in them that are available to react with atmospheric gases on the surfaces of snow and ice are not well described by thermodynamic equilibrium models which assume the liquid phase is located entirely at the surface.« less

  4. Total reflection infrared spectroscopy of water-ice and frozen aqueous NaCl solutions.

    PubMed

    Walker, Rachel L; Searles, Keith; Willard, Jesse A; Michelsen, Rebecca R H

    2013-12-28

    Liquid-like and liquid water at and near the surface of water-ice and frozen aqueous sodium chloride films were observed using attenuated total reflection infrared spectroscopy (ATR-IR). The concentration of NaCl ranged from 0.0001 to 0.01 M and the temperature varied from the melting point of water down to 256 K. The amount of liquid brine at the interface of the frozen films with the germanium ATR crystal increased with salt concentration and temperature. Experimental spectra are compared to reflection spectra calculated for a simplified morphology of a uniform liquid layer between the germanium crystal and the frozen film. This morphology allows for the amount of liquid observed in an experimental spectrum to be converted to the thickness of a homogenous layer with an equivalent amount of liquid. These equivalent thickness ranges from a nanometer for water-ice at 260 K to 170 nm for 0.01 M NaCl close to the melting point. The amounts of brine observed are over an order of magnitude less than the total liquid predicted by equilibrium thermodynamic models, implying that the vast majority of the liquid fraction of frozen solutions may be found in internal inclusions, grain boundaries, and the like. Thus, the amount of liquid and the solutes dissolved in them that are available to react with atmospheric gases on the surfaces of snow and ice are not well described by thermodynamic equilibrium models which assume the liquid phase is located entirely at the surface.

  5. Examination of U valence states in the brannerite structure by near-infrared diffuse reflectance and X-ray photoelectron spectroscopies

    NASA Astrophysics Data System (ADS)

    Finnie, Kim S.; Zhang, Zhaoming; Vance, Eric R.; Carter, Melody L.

    2003-04-01

    The valence state of uranium doped into a f 0 thorium analog of brannerite (i.e., thorutite) has been examined using near-infrared (NIR) diffuse reflectance (DRS) and X-ray photoelectron (XPS) spectroscopies. NIR transitions of U 4+, which are not observed in spectra of brannerite, have been detected in the samples of U xTh 1- xTi 2O 6, and we propose that strong specular reflectance is responsible for the lack of U 4+ features in UTi 2O 6. Characteristic U 5+ bands have been identified in samples in which sufficient Ca 2+ has been added to nominally effect complete oxidation to U 5+. XPS results support the assignments of U 4+ and U 5+ by DRS. The presence of residual U 4+ bands in the spectra of the Ca-doped samples is consistent with segregation of Ca 2+ to the grain boundaries during high temperature sintering.

  6. [Discriminant Analysis of Lavender Essential Oil by Attenuated Total Reflectance Infrared Spectroscopy].

    PubMed

    Tang, Jun; Wang, Qing; Tong, Hong; Liao, Xiang; Zhang, Zheng-fang

    2016-03-01

    This work aimed to use attenuated total reflectance Fourier transform infrared spectroscopy to identify the lavender essential oil by establishing a Lavender variety and quality analysis model. So, 96 samples were tested. For all samples, the raw spectra were pretreated as second derivative, and to determine the 1 750-900 cm(-1) wavelengths for pattern recognition analysis on the basis of the variance calculation. The results showed that principal component analysis (PCA) can basically discriminate lavender oil cultivar and the first three principal components mainly represent the ester, alcohol and terpenoid substances. When the orthogonal partial least-squares discriminant analysis (OPLS-DA) model was established, the 68 samples were used for the calibration set. Determination coefficients of OPLS-DA regression curve were 0.959 2, 0.976 4, and 0.958 8 respectively for three varieties of lavender essential oil. Three varieties of essential oil's the root mean square error of prediction (RMSEP) in validation set were 0.142 9, 0.127 3, and 0.124 9, respectively. The discriminant rate of calibration set and the prediction rate of validation set had reached 100%. The model has the very good recognition capability to detect the variety and quality of lavender essential oil. The result indicated that a model which provides a quick, intuitive and feasible method had been built to discriminate lavender oils.

  7. Reflectance-mode interferometric near-infrared spectroscopy quantifies brain absorption, scattering, and blood flow index in vivo.

    PubMed

    Borycki, Dawid; Kholiqov, Oybek; Srinivasan, Vivek J

    2017-02-01

    Interferometric near-infrared spectroscopy (iNIRS) is a new technique that measures time-of-flight- (TOF-) resolved autocorrelations in turbid media, enabling simultaneous estimation of optical and dynamical properties. Here, we demonstrate reflectance-mode iNIRS for noninvasive monitoring of a mouse brain in vivo. A method for more precise quantification with less static interference from superficial layers, based on separating static and dynamic components of the optical field autocorrelation, is presented. Absolute values of absorption, reduced scattering, and blood flow index (BFI) are measured, and changes in BFI and absorption are monitored during a hypercapnic challenge. Absorption changes from TOF-resolved iNIRS agree with absorption changes from continuous wave NIRS analysis, based on TOF-integrated light intensity changes, an effective path length, and the modified Beer-Lambert Law. Thus, iNIRS is a promising approach for quantitative and noninvasive monitoring of perfusion and optical properties in vivo.

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

    PubMed

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

    2017-08-01

    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.

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

    PubMed

    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.

  10. Changes in hemp secondary fiber production related to technical fiber variability revealed by light microscopy and attenuated total reflectance Fourier transform infrared spectroscopy

    PubMed Central

    Fernandez-Tendero, Eva; Day, Arnaud; Legros, Sandrine; Habrant, Anouck; Hawkins, Simon

    2017-01-01

    Interest in hemp (Cannabis sativa L.) is increasing due to the development of a new range of industrial applications based on bast fibers. However the variability of bast fiber yield and quality represents an important barrier to further exploitation. Primary and secondary fiber content was examined in two commercial hemp varieties (Fedora 17, Santhica 27) grown under contrasted sowing density and irrigation conditions. Both growing conditions and hemp varieties impact stem tissue architecture with a large effect on the proportion of secondary fibers but not primary fibers. Attenuated total reflectance infrared spectroscopy allowed the discrimination of manually-isolated native primary fibers and secondary fibers but did not reveal any clustering according to growing conditions and variety. Infrared data were confirmed by wet chemistry analyses that revealed slight but significant differences between primary and secondary fiber cell wall composition. Infrared spectroscopy of technical fibers obtained after mechanical defibering revealed differences with native primary, but not secondary fibers and also discriminated samples obtained from plants grown under different conditions. Altogether the results suggested that the observed variability of hemp technical fibers could be partially explained by i) differences in secondary fiber production and ii) differential behavior during mechanical defibering resulting in unequal separation of primary and secondary fibers. PMID:28640922

  11. Changes in hemp secondary fiber production related to technical fiber variability revealed by light microscopy and attenuated total reflectance Fourier transform infrared spectroscopy.

    PubMed

    Fernandez-Tendero, Eva; Day, Arnaud; Legros, Sandrine; Habrant, Anouck; Hawkins, Simon; Chabbert, Brigitte

    2017-01-01

    Interest in hemp (Cannabis sativa L.) is increasing due to the development of a new range of industrial applications based on bast fibers. However the variability of bast fiber yield and quality represents an important barrier to further exploitation. Primary and secondary fiber content was examined in two commercial hemp varieties (Fedora 17, Santhica 27) grown under contrasted sowing density and irrigation conditions. Both growing conditions and hemp varieties impact stem tissue architecture with a large effect on the proportion of secondary fibers but not primary fibers. Attenuated total reflectance infrared spectroscopy allowed the discrimination of manually-isolated native primary fibers and secondary fibers but did not reveal any clustering according to growing conditions and variety. Infrared data were confirmed by wet chemistry analyses that revealed slight but significant differences between primary and secondary fiber cell wall composition. Infrared spectroscopy of technical fibers obtained after mechanical defibering revealed differences with native primary, but not secondary fibers and also discriminated samples obtained from plants grown under different conditions. Altogether the results suggested that the observed variability of hemp technical fibers could be partially explained by i) differences in secondary fiber production and ii) differential behavior during mechanical defibering resulting in unequal separation of primary and secondary fibers.

  12. Detection of sibutramine in adulterated dietary supplements using attenuated total reflectance-infrared spectroscopy.

    PubMed

    Deconinck, E; Cauwenbergh, T; Bothy, J L; Custers, D; Courselle, P; De Beer, J O

    2014-11-01

    Sibutramine is one of the most occurring adulterants encountered in dietary supplements with slimming as indication. These adulterated dietary supplements often contain a herbal matrix. When customs intercept these kind of supplements it is almost impossible to discriminate between the legal products and the adulterated ones, due to misleading packaging. Therefore in most cases these products are confiscated and send to laboratories for analysis. This results inherently in the confiscation of legal, non-adulterated products. Therefore there is a need for easy to use equipment and techniques to perform an initial screening of samples. Attenuated total reflectance-infrared (ATR-IR) spectroscopy was evaluated for the detection of sibutramine in adulterated dietary supplements. Data interpretation was performed using different basic chemometric techniques. It was found that the use of ATR-IR combined with the k-Nearest Neighbours (k-NN) was able to detect all adulterated dietary supplements in an external test set and this with a minimum of false positive results. This means that a small amount of legal products will still be confiscated and analyzed in a laboratory to be found negative, but no adulterated samples will pass the initial ATR-IR screening. Copyright © 2014 Elsevier B.V. All rights reserved.

  13. Reflectance and Thermal Infrared Spectroscopy of Mars: Relationship Between ISM and TES for Compositional Determinations

    NASA Technical Reports Server (NTRS)

    Boyce, Joseph (Technical Monitor); Mustard, John

    2004-01-01

    Reflectance spectroscopy has demonstrated that high albedo surfaces on Mars contain heavily altered materials with some component of hematite, poorly crystalline ferric oxides, and an undefined silicate matrix. The spectral properties of many low albedo regions indicate crystalline basalts containing both low and high calcium pyroxene, a mineralogy consistent with the basaltic SNC meteorites. The Thermal Emission Spectrometer (TES) experiment on the Mars Geochemical Surveyor has acquired critical new data relevant to surface composition and mineralogy, but in a wavelength region that is complementary to reflectance spectroscopy. The essence of the completed research was to analyze TES data in the context of reflectance data obtained by the French ISM imaging spectrometer experiment in 1989. This approach increased our understanding of the complementary nature of these wavelength regions for mineralogic determinations using actual observations of the martian surface. The research effort focused on three regions of scientific importance: Syrtis Major-Isidis Basin, Oxia Palus-Arabia, and Valles Marineris. In each region distinct spatial variations related to reflectance, and in derived mineralogic information and interpreted compositional units were analyzed. In addition, specific science questions related to the composition of volcanics and crustal evolution, soil compositions and pedogenic processes, and the relationship between pristine lithologies and weathering provided an overall science-driven framework for the work. The detailed work plan involved colocation of TES and ISM data, extraction of reflectance and emissivity spectra from areas of known reflectance variability, and quantitative analysis using factor analysis and statistical techniques to determine the degree of correspondence between these different wavelength regions. Identified coherent variations in TES spectroscopy were assessed against known atmospheric effects to validate that the variations

  14. Reflectance-mode interferometric near-infrared spectroscopy quantifies brain absorption, scattering, and blood flow index in vivo

    PubMed Central

    Borycki, Dawid; Kholiqov, Oybek; Srinivasan, Vivek J.

    2017-01-01

    Interferometric near-infrared spectroscopy (iNIRS) is a new technique that measures time-of-flight- (TOF-) resolved autocorrelations in turbid media, enabling simultaneous estimation of optical and dynamical properties. Here, we demonstrate reflectance-mode iNIRS for noninvasive monitoring of a mouse brain in vivo. A method for more precise quantification with less static interference from superficial layers, based on separating static and dynamic components of the optical field autocorrelation, is presented. Absolute values of absorption, reduced scattering, and blood flow index (BFI) are measured, and changes in BFI and absorption are monitored during a hypercapnic challenge. Absorption changes from TOF-resolved iNIRS agree with absorption changes from continuous wave NIRS analysis, based on TOF-integrated light intensity changes, an effective path length, and the modified Beer–Lambert Law. Thus, iNIRS is a promising approach for quantitative and non-invasive monitoring of perfusion and optical properties in vivo. PMID:28146535

  15. Predicting glycogen concentration in the foot muscle of abalone using near infrared reflectance spectroscopy (NIRS).

    PubMed

    Fluckiger, Miriam; Brown, Malcolm R; Ward, Louise R; Moltschaniwskyj, Natalie A

    2011-06-15

    Near infrared reflectance spectroscopy (NIRS) was used to predict glycogen concentrations in the foot muscle of cultured abalone. NIR spectra of live, shucked and freeze-dried abalones were modelled against chemically measured glycogen data (range: 0.77-40.9% of dry weight (DW)) using partial least squares (PLS) regression. The calibration models were then used to predict glycogen concentrations of test abalone samples and model robustness was assessed from coefficient of determination of the validation (R2(val)) and standard error of prediction (SEP) values. The model for freeze-dried abalone gave the best prediction (R2(val) 0.97, SEP=1.71), making it suitable for quantifying glycogen. Models for live and shucked abalones had R2(val) of 0.86 and 0.90, and SEP of 3.46 and 3.07 respectively, making them suitable for producing estimations of glycogen concentration. As glycogen is a taste-active component associated with palatability in abalone, this study demonstrated the potential of NIRS as a rapid method to monitor the factors associated with abalone quality. Copyright © 2011 Elsevier Ltd. All rights reserved.

  16. The utility of polarization modulation infrared reflection absorption spectroscopy (PM-IRRAS) in surface and in situ studies: new data processing and presentation approach.

    PubMed

    Monyoncho, Evans A; Zamlynny, Vlad; Woo, Tom K; Baranova, Elena A

    2018-05-29

    Infrared spectroscopy is a powerful non-destructive technique for the identification and quantification of organic molecules widely used in scientific studies. For many years, efforts have been made to adopt this technique for the in situ monitoring of reactions. From these efforts, polarization modulation infrared reflection absorption spectroscopy (PM-IRRAS) was developed three decades ago. Unfortunately, because of the complexity of data processing and interpretation, PM-IRRAS had been avoided in lieu of the single potential alteration infrared spectroscopy (SPAIRS) and subtractively normalized interfacial Fourier transform infrared (SNIFTIR). In this work, we present a new approach for PM-IRRAS data processing and presentation, which provides more insight into in situ and surface studies besides dramatically improving the S/N. In this new approach, we recommend three complementary methods of data treatment (eqn (7), (9) and (10)) as the new protocols for presenting PM-IRRAS data. These equations are robust in visualising the surface processes at the solid-liquid and solid-gas interphases. Eqn (7) contrasts the surface adsorbed species with respect to the isotropic background with or without the influence of the applied potential. Eqn (9) highlights the surface potential-driven changes between the sample and the reference spectra. Eqn (10) focuses on the bulk-phase (solution/gas and surface species) potential-driven changes between the sample and the reference spectra, and hence it can be used to track the production of species, which desorb from the surface upon their formation. Examples of ethanol electro-oxidation reaction are provided as a test system for in situ studies and PVP deposited on glassy carbon for thin-film studies to illustrate the utility of the new PM-IRRAS data handling protocol, which is poised to improve the understanding of the chemistry and physics of surface processes.

  17. Quantification of bovine immunoglobulin G using transmission and attenuated total reflectance infrared spectroscopy.

    PubMed

    Elsohaby, Ibrahim; McClure, J Trenton; Riley, Christopher B; Shaw, R Anthony; Keefe, Gregory P

    2016-01-01

    In this study, we evaluated and compared the performance of transmission and attenuated total reflectance (ATR) infrared (IR) spectroscopic methods (in combination with quantification algorithms previously developed using partial least squares regression) for the rapid measurement of bovine serum immunoglobulin G (IgG) concentration, and detection of failure of transfer of passive immunity (FTPI) in dairy calves. Serum samples (n = 200) were collected from Holstein calves 1-11 days of age. Serum IgG concentrations were measured by the reference method of radial immunodiffusion (RID) assay, transmission IR (TIR) and ATR-IR spectroscopy-based assays. The mean IgG concentration measured by RID was 17.22 g/L (SD ±9.60). The mean IgG concentrations predicted by TIR and ATR-IR spectroscopy methods were 15.60 g/L (SD ±8.15) and 15.94 g/L (SD ±8.66), respectively. RID IgG concentrations were positively correlated with IgG levels predicted by TIR (r = 0.94) and ATR-IR (r = 0.92). The correlation between 2 IR spectroscopic methods was 0.94. Using an IgG concentration <10 g/L as the cut-point for FTPI cases, the overall agreement between TIR and ATR-IR methods was 94%, with a corresponding kappa value of 0.84. The sensitivity, specificity, positive predictive value, negative predictive value, and accuracy for identifying FTPI by TIR were 0.87, 0.97, 0.91, 0.95, and 0.94, respectively. Corresponding values for ATR-IR were 0.87, 0.95, 0.86, 0.95, and 0.93, respectively. Both TIR and ATR-IR spectroscopic approaches can be used for rapid quantification of IgG level in neonatal bovine serum and for diagnosis of FTPI in dairy calves. © 2015 The Author(s).

  18. Infrared spectroscopy in biomedical diagnostics

    NASA Astrophysics Data System (ADS)

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

    1998-01-01

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

  19. [Alfalfa quality evaluation in the field by near-infrared reflectance spectroscopy].

    PubMed

    Xu, Rui-Xuan; Li, Dong-Ning; Yang, Dong-Hai; Lin, Jian-Hai; Xiang, Min; Zhang, Ying-Jun

    2013-11-01

    To explore the feasibility of using near-infrared reflectance spectroscopy (NIRS) to evaluate alfalfa quality rapidly in the field and try to find the appropriate machine and sample preparation method, the representative population of 170 fresh alfalfa samples collected from different regions with different stages and different cuts were scanned by a portable NIRS spectrometer (1 100 - 1 800 nm). This is the first time to build models of fresh alfalfa to rapidly estimate quality in the field for harvesting in time. The calibrations of dry matter (DM), crude protein (CP), neutral detergent fiber (NDF) and acid detergent fiber (ADF) were developed through the partial least squares regression (PLS). The determination coefficients of cross-validation (R2((CV)) were 0.831 4, 0.597 9, 0.803 6, 0.786 1 for DM, CP, NDF, ADF, respectively; the root mean standard error of cross-validation (RMSECV) were 1.241 1, 0.261 4, 0.990 3, 0.830 6; The determination coefficients of validation (R2(V)) were 0.815 0, 0.401 1, 0.784 9, 0.752 1 and the root mean standard errors of validation(RMSEP)were 1.06, 0.31, 0.95, 0.80 for DM, CP, NDF, ADF, respectively. For fresh alfalfa ,the calibration of DM, NDF, ADF can do rough quantitative analysis but the CP's calibration is failed. however, as CP in alfalfa hay is enough for animal and the DM, NDF and ADF is the crucial indicator for evaluating havest time, the model of DM, NDF and ADF can be used for evaluating the alfalfa quality rapidly in the field.

  20. Reflectance Spectroscopy | Photovoltaic Research | NREL

    Science.gov Websites

    Reflectance Spectroscopy Reflectance Spectroscopy In a fraction of a second, the photovoltaic (PV metallization properties. PV Research Other Measurements pages: Device Performance Analytical Microscopy & directly normal. The reflectance measurement uses a principle of reciprocity Schematic of the PV

  1. Indirect absorption spectroscopy using quantum cascade lasers: mid-infrared refractometry and photothermal spectroscopy.

    PubMed

    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.

  2. Adaptive infrared-reflecting systems inspired by cephalopods

    NASA Astrophysics Data System (ADS)

    Xu, Chengyi; Stiubianu, George T.; Gorodetsky, Alon A.

    2018-03-01

    Materials and systems that statically reflect radiation in the infrared region of the electromagnetic spectrum underpin the performance of many entrenched technologies, including building insulation, energy-conserving windows, spacecraft components, electronics shielding, container packaging, protective clothing, and camouflage platforms. The development of their adaptive variants, in which the infrared-reflecting properties dynamically change in response to external stimuli, has emerged as an important unmet scientific challenge. By drawing inspiration from cephalopod skin, we developed adaptive infrared-reflecting platforms that feature a simple actuation mechanism, low working temperature, tunable spectral range, weak angular dependence, fast response, stability to repeated cycling, amenability to patterning and multiplexing, autonomous operation, robust mechanical properties, and straightforward manufacturability. Our findings may open opportunities for infrared camouflage and other technologies that regulate infrared radiation.

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

    PubMed

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

    2013-11-01

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

  4. Variable Temperature Infrared Spectroscopy Investigation of Benzoic Acid Interactions with Montmorillonite Clay Interlayer Water.

    PubMed

    Nickels, Tara M; Ingram, Audrey L; Maraoulaite, Dalia K; White, Robert L

    2015-07-01

    Molecular interactions between benzoic acid and cations and water contained in montmorillonite clay interlayer spaces are characterized by using variable temperature diffuse reflection infrared Fourier transform spectroscopy (VT-DRIFTS). Using sample perturbation and difference spectroscopy, infrared spectral changes resulting from removal of interlayer water and associated changes in local benzoic acid environments are identified. Difference spectra features can be correlated with changes in specific molecular vibrations that are characteristic of benzoic acid molecular orientation. Results suggest that the carboxylic acid functionality of benzoic acid interacts with interlayer cations through a bridging water molecule and that this interaction is affected by the nature of the cation present in the clay interlayer space.

  5. High reflected cubic cavity as long path absorption cell for infrared gas sensing

    NASA Astrophysics Data System (ADS)

    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.

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

    PubMed

    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.

  7. [Application of near infrared spectroscopy technology (NIRS) in forage field].

    PubMed

    Yan, Xu; Bai, Shi-Qie; Yan, Jia-Jun; Gan, You-Min; Dao, Zhi-Xue

    2012-07-01

    The majority of nutrients in ruminants and other herbivores come from forages. Forage quality not only affects the growth and production efficiency of livestock, but also determines the final output and quality of livestock products. Forage quality mainly depends on nutrient concentrations and their digestibility, palatability and the level of presence of antiquality factors and mycotoxins in forage. Near infrared reflectance spectroscopy (NIRS) has been widely used in many research areas because it is a inexpensive, rapid, simple and nondestructive technique offering the potential for qualitative and quantitative analysis. The present paper briefly introduces the principle and characteristics of NIRS, detailedly expounds the application of NIRS in forage quality. In addition, other applications of near infrared spectroscopy technique in forage are also discussed, including forage breeding, identification of variety and classification by kind. This paper comprehensively reviews the status quo of application of NIRS in forage filed, in order to contribute to promoting development of NIRS in this field in China.

  8. In vivo measurements of optical properties of human muscles with visible and near infrared reflectance spectroscopy

    NASA Astrophysics Data System (ADS)

    Wang, Chiao Yi; Yu, Ting Wen; Sung, Kung Bin

    2018-02-01

    Estimating optical properties of tissues is a crucial step to model photon migration in tissue, facilitate the design of the probe geometry, better interpret data measured from tissue and predict photon energy distributions in tissue for various diagnostic and therapeutic applications. Diffuse reflectance spectroscopy (DRS) using visible and near-infrared light is a well-known method for estimating optical properties of tissues. For estimating optical properties of muscles, most existing researches have used integrating spheres for ex-vivo measurements. However, due to inter-subject variability and sitespecific conditions, an in-vivo approach can provide more accurate estimations of muscle absorption and scattering coefficients, which is important for the tomographic reconstruction of changes in the absorption or fluorescence in tissue. In this study, we used DRS with wavelengths between 600 nm and 800 nm and a fiber bundle with source-to-detector separations in the range of 0.18-0.35 cm to quantify wavelength-dependent scattering and absorption coefficients of human muscles in vivo with an inverse Monte Carlo model. Reflectance spectra were measured on the neck and the upper arm of one volunteer. After calibrating spectra with tissue phantoms made of Intralipid and India ink, we estimated scattering and absorption coefficients of muscles. The results are compared to those measured ex vivo in the literature.

  9. Thermal infrared reflectance and emission spectroscopy of quartzofeldspathic glasses

    USGS Publications Warehouse

    Byrnes, J.M.; Ramsey, M.S.; King, P.L.; Lee, R.J.

    2007-01-01

    This investigation seeks to better understand the thermal infrared (TIR) spectral characteristics of naturally-occurring amorphous materials through laboratory synthesis and analysis of glasses. Because spectra of glass phases differ markedly from their mineral counterparts, examination of glasses is important to accurately determine the composition of amorphous surface materials using remote sensing datasets. Quantitatively characterizing TIR (5-25 ??m) spectral changes that accompany structural changes between glasses and mineral crystals provides the means to understand natural glasses on Earth and Mars. A suite of glasses with compositions analogous to common terrestrial volcanic glasses was created and analyzed using TIR reflectance and emission techniques. Documented spectral characteristics provide a basis for comparison with TIR spectra of other amorphous materials (glasses, clays, etc.). Our results provide the means to better detect and characterize glasses associated with terrestrial volcanoes, as well as contribute toward understanding the nature of amorphous silicates detected on Mars. Copyright 2007 by the American Geophysical Union.

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

    NASA Astrophysics Data System (ADS)

    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.

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

    PubMed

    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.

  12. Estimation of soil pH at Mount Beigu Wetland based on visible and near infrared reflectance spectroscopy

    NASA Astrophysics Data System (ADS)

    Hu, Yongguang; Li, Pingping; Mao, Hanping; Chen, Bin; Wang, Xi

    2006-12-01

    pH of the wetland soil is one of the most important indicators for aquatic vegetation and water bodies. Mount Beigu Wetland, just near the Yangtse River, is under ecological recovery. Visible and near infrared reflectance spectroscopy was adopted to estimate soil pH of the wetland. The spectroradiometer, FieldSpec 3 (ASD) with a full spectral range (350-2500 nm), was used to acquire the reflectance spectra of wetland soil, and soil pH was measured with the pH meter of IQ150 (Spectrum) and InPro 3030 (Mettler Toledo). 146 soil samples were taken with soil sampler (Eijkelkamp) according to different position and depth, which covered the wider range of pH value from 7.1 to 8.39. 133 samples were used to establish the calibration model with the method of partial least square regression and principal component analysis regression. 13 soil samples were used to validate the model. The results show that the model is not good, but the mean error and root mean standard error of prediction are less (1.846% and 0.186 respectively). Spectral reflectancebased estimation of soil pH of the wetland is applicable and the calibration model needs to be improved.

  13. Non-invasive characterization of colorants by portable diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy and chemometrics

    NASA Astrophysics Data System (ADS)

    Manfredi, Marcello; Barberis, Elettra; Aceto, Maurizio; Marengo, Emilio

    2017-06-01

    During the last years the need for non-invasive and non-destructive analytical methods brought to the development and application of new instrumentation and analytical methods for the in-situ analysis of cultural heritage objects. In this work we present the application of a portable diffuse reflectance infrared Fourier transform (DRIFT) method for the non-invasive characterization of colorants prepared according to ancient recipes and using egg white and Gum Arabic as binders. Approximately 50 colorants were analyzed with the DRIFT spectroscopy: we were able to identify and discriminate the most used yellow (i.e. yellow ochres, Lead-tin Yellow, Orpiment, etc.), red (i.e. red ochres, Hematite) and blue (i.e. Lapis Lazuli, Azurite, indigo) colorants, creating a complete DRIFT spectral library. The Principal Component Analysis-Discriminant Analysis (PCA-DA) was then employed for the colorants classification according to the chemical/mineralogical composition. The DRIFT analysis was also performed on a gouache painting of the artist Sutherland; and the colorants used by the painter were identified directly in-situ and in a non-invasive manner.

  14. A decrease in spatially resolved near-infrared spectroscopy-determined frontal lobe tissue oxygenation by phenylephrine reflects reduced skin blood flow.

    PubMed

    Ogoh, Shigehiko; Sato, Kohei; Okazaki, Kazunobu; Miyamoto, Tadayoshi; Secher, Frederik; Sørensen, Henrik; Rasmussen, Peter; Secher, Niels H

    2014-04-01

    Spatially resolved near-infrared spectroscopy-determined frontal lobe tissue oxygenation (ScO2) is reduced with administration of phenylephrine, while cerebral blood flow may remain unaffected. We hypothesized that extracranial vasoconstriction explains the effect of phenylephrine on ScO2. We measured ScO2 and internal and external carotid as well as vertebral artery blood flow in 7 volunteers (25 [SD 4] years) by duplex ultrasonography during IV infusion of phenylephrine, together with middle cerebral artery mean blood velocity, forehead skin blood flow, and mean arterial blood pressure. During phenylephrine infusion, mean arterial blood pressure increased, while ScO2 decreased by -19% ± 3% (mean ± SE; P = 0.0005). External carotid artery (-27.5% ± 3.0%) and skin blood flow (-25.4% ± 7.8%) decreased in response to phenylephrine administration, and there was a relationship between ScO2 and forehead skin blood flow (Pearson r = 0.55, P = 0.042, 95% confidence interval [CI], = 0.025-0.84; Spearman r = 0.81, P < 0.001, 95% CI, 0.49-0.94) and external carotid artery conductance (Pearson r = 0.62, P = 0.019, 95% CI, 0.13 to 0.86; Spearman r = 0.64, P = 0.012, 95% CI, 0.17-0.88). These findings suggest that a phenylephrine-induced decrease in ScO2, as determined by INVOS-4100 near-infrared spectroscopy, reflects vasoconstriction in the extracranial vasculature rather than a decrease in cerebral oxygenation.

  15. A comparative study of mid-infrared diffuse reflection (DR) and attenuated total reflection (ATR) spectroscopy for the detection of fungal infection on RWA2-corn.

    PubMed

    Kos, Gregor; Krska, Rudolf; Lohninger, Hans; Griffiths, Peter R

    2004-01-01

    An investigation into the rapid detection of mycotoxin-producing fungi on corn by two mid-infrared spectroscopic techniques was undertaken. Corn samples from a single genotype (RWA2, blanks, and contaminated with Fusarium graminearum) were ground, sieved and, after appropriate sample preparation, subjected to mid-infrared spectroscopy using two different accessories (diffuse reflection and attenuated total reflection). The measured spectra were evaluated with principal component analysis (PCA) and the blank and contaminated samples were classified by cluster analysis. Reference data for fungal metabolites were obtained with conventional methods. After extraction and clean-up, each sample was analyzed for the toxin deoxynivalenol (DON) by gas chromatography with electron capture detection (GC-ECD) and ergosterol (a parameter for the total fungal biomass) by high-performance liquid chromatography with diode array detection (HPLC-DAD). The concentration ranges for contaminated samples were 880-3600 microg/kg for ergosterol and 300-2600 microg/kg for DON. Classification efficiency was 100% for ATR spectra. DR spectra did not show as obvious a clustering of contaminated and blank samples. Results and trends were also observed in single spectra plots. Quantification using a PLS1 regression algorithm showed good correlation with DON reference data, but a rather high standard error of prediction (SEP) with 600 microg/kg (DR) and 490 microg/kg (ATR), respectively, for ergosterol. Comparing measurement procedures and results showed advantages for the ATR technique, mainly owing to its ease of use and the easier interpretation of results that were better with respect to classification and quantification.

  16. Near infrared diffuse reflection and laser-induced fluorescence spectroscopy for myocardial tissue characterisation

    NASA Astrophysics Data System (ADS)

    Nilsson, A. M. K.; Heinrich, D.; Olajos, J.; Andersson-Engels, S.

    1997-10-01

    In order to evaluate the potential of cardiovascular tissue characterisation using near-infrared (NIR) spectroscopy, spectra in a previously unexplored wavelength region 0.8-2.3 μm were recorded from various pig heart tissue samples in vitro: normal myocardium (with and without endo/epicardium), aorta, fatty and fibrous heart tissue. The spectra were analysed with principal component analysis (PCA), revealing several spectroscopically characteristic features enabling tissue classification. Several of the identified spectral features could be attributed to specific tissue constituents by comparing the tissue signals with spectra obtained from water, elastin, collagen and cholesterol as well as with published data. The results obtained with the NIR spectroscopy technique in terms of its potential to classify different tissue types were compared with those from laser-induced fluorescence (LIF) using 337 nm excitation. LIF and NIR spectroscopy can in combination with PCA be used to discriminate between all previously mentioned tissue groups, apart from fatty versus fibrous tissue (LIF) and aorta versus fibrous tissue (NIR), respectively. The NIR analysis was improved by focusing the PCA to the wavelength segment 2.0-2.3 μm, resulting in successful spectral characterisation of all cardiovascular tissue groups.

  17. Infrared analysis of polyethylene wear specimens using attenuated total reflection spectroscopy. [effects of radiation on the surface properties of materials for total joint protheses

    NASA Technical Reports Server (NTRS)

    Jones, W. R.; Lauer, J. L.

    1979-01-01

    Attenuated total reflection infrared spectroscopy was used to analyze ultrahigh molecular weight polyethylene wear test specimens. Three different specimens were analyzed. One specimen was gamma irradiated to a dose of 5.0 MRad, another to a dose of 2.5 MRad, and the final specimen was unirradiated. There was no conclusive evidence of chemical changes (i.e., unsaturation or oxidation) in the surface regions of any of the polyethylene samples. Therefore, it was concluded that the gamma irradiation sterilization procedure shoud not alter the boundary lubricating properties of the polyethylene.

  18. Rapid identification of oil-contaminated soils using visible near-infrared diffuse reflectance spectroscopy.

    PubMed

    Chakraborty, Somsubhra; Weindorf, David C; Morgan, Cristine L S; Ge, Yufeng; Galbraith, John M; Li, Bin; Kahlon, Charanjit S

    2010-01-01

    In the United States, petroleum extraction, refinement, and transportation present countless opportunities for spillage mishaps. A method for rapid field appraisal and mapping of petroleum hydrocarbon-contaminated soils for environmental cleanup purposes would be useful. Visible near-infrared (VisNIR, 350-2500 nm) diffuse reflectance spectroscopy (DRS) is a rapid, nondestructive, proximal-sensing technique that has proven adept at quantifying soil properties in situ. The objective of this study was to determine the prediction accuracy of VisNIR DRS in quantifying petroleum hydrocarbons in contaminated soils. Forty-six soil samples (including both contaminated and reference samples) were collected from six different parishes in Louisiana. Each soil sample was scanned using VisNIR DRS at three combinations of moisture content and pretreatment: (i) field-moist intact aggregates, (ii) air-dried intact aggregates, (iii) and air-dried ground soil (sieved through a 2-mm sieve). The VisNIR spectra of soil samples were used to predict total petroleum hydrocarbon (TPH) content in the soil using partial least squares (PLS) regression and boosted regression tree (BRT) models. Each model was validated with 30% of the samples that were randomly selected and not used in the calibration model. The field-moist intact scan proved best for predicting TPH content with a validation r2 of 0.64 and relative percent difference (RPD) of 1.70. Because VisNIR DRS was promising for rapidly predicting soil petroleum hydrocarbon content, future research is warranted to evaluate the methodology for identifying petroleum contaminated soils.

  19. Ultra-broadband infrared pump-probe spectroscopy using synchrotron radiation and a tuneable pump.

    PubMed

    Carroll, Lee; Friedli, Peter; Lerch, Philippe; Schneider, Jörg; Treyer, Daniel; Hunziker, Stephan; Stutz, Stefan; Sigg, Hans

    2011-06-01

    Synchrotron infrared sources have become popular mainly because of their excellent broadband brilliance, which enables spectroscopically resolved spatial-mapping of stationary objects at the diffraction limit. In this article we focus on an often-neglected further advantage of such sources - their unique time-structure - to bring such broadband spectroscopy to the time domain, for studying dynamic phenomenon down to the 100 ps limit. We describe the ultra-broadband (12.5 to 1.1 μm) Fourier transform pump-probe setup, for condensed matter transmission- and reflection-spectroscopy, installed at the X01DC infrared beam-line of the Swiss Light Source (SLS). The optical pump consists of a widely tuneable 100 ps 1 kHz laser system, covering 94% of the 16 to 1.1 μm range. A thorough description of the system is given, including (i) the vector-modulator providing purely electronic tuning of the pump-probe overlap up to 1 ms with sub-ps time resolution, (ii) the 500 MHz data acquisition system interfaced with the experimental physics and industrial control system (EPICS) based SLS control system for consecutive pulse sampling, and (iii) the step-scan time-slice Fourier transform scheme for simultaneous recording of the dual-channel pumped, un-pumped, and difference spectra. The typical signal/noise ratio of a single interferogram in a 100 ps time slice is 300 (measured during one single 140 s TopUp period). This signal/noise ratio is comparable to that of existing gated Globar pump-probe Fourier transform spectroscopy, but brings up to four orders of magnitude better time resolution. To showcase the utility of broadband pump-probe spectroscopy, we investigate a Ge-on-Si material system similar to that in which optically pumped direct-gap lasing was recently reported. We show that the mid-infrared reflection-spectra can be used to determine the optically injected carrier density, while the mid- and near-infrared transmission-spectra can be used to separate the strong pump

  20. Thermal removal from near-infrared imaging spectroscopy data of the Moon

    USGS Publications Warehouse

    Clark, R.N.; Pieters, C.M.; Green, R.O.; Boardman, J.W.; Petro, N.E.

    2011-01-01

    In the near-infrared from about 2 ??m to beyond 3 ??m, the light from the Moon is a combination of reflected sunlight and emitted thermal emission. There are multiple complexities in separating the two signals, including knowledge of the local solar incidence angle due to topography, phase angle dependencies, emissivity, and instrument calibration. Thermal emission adds to apparent reflectance, and because the emission's contribution increases over the reflected sunlight with increasing wavelength, absorption bands in the lunar reflectance spectra can be modified. In particular, the shape of the 2 ??m pyroxene band can be distorted by thermal emission, changing spectrally determined pyroxene composition and abundance. Because of the thermal emission contribution, water and hydroxyl absorptions are reduced in strength, lowering apparent abundances. It is important to quantify and remove the thermal emission for these reasons. We developed a method for deriving the temperature and emissivity from spectra of the lunar surface and removing the thermal emission in the near infrared. The method is fast enough that it can be applied to imaging spectroscopy data on the Moon. Copyright ?? 2011 by the American Geophysical Union.

  1. Thermal removal from near-infrared imaging spectroscopy data of the Moon

    USGS Publications Warehouse

    Clark, Roger N.; Pieters, Carle M.; Green, Robert O.; Boardman, J.W.; Petro, Noah E.

    2011-01-01

    In the near-infrared from about 2 μm to beyond 3 μm, the light from the Moon is a combination of reflected sunlight and emitted thermal emission. There are multiple complexities in separating the two signals, including knowledge of the local solar incidence angle due to topography, phase angle dependencies, emissivity, and instrument calibration. Thermal emission adds to apparent reflectance, and because the emission's contribution increases over the reflected sunlight with increasing wavelength, absorption bands in the lunar reflectance spectra can be modified. In particular, the shape of the 2 μm pyroxene band can be distorted by thermal emission, changing spectrally determined pyroxene composition and abundance. Because of the thermal emission contribution, water and hydroxyl absorptions are reduced in strength, lowering apparent abundances. It is important to quantify and remove the thermal emission for these reasons. We developed a method for deriving the temperature and emissivity from spectra of the lunar surface and removing the thermal emission in the near infrared. The method is fast enough that it can be applied to imaging spectroscopy data on the Moon.

  2. Effects of sample preparation on the infrared reflectance spectra of powders

    NASA Astrophysics Data System (ADS)

    Brauer, Carolyn S.; Johnson, Timothy J.; Myers, Tanya L.; Su, Yin-Fong; Blake, Thomas A.; Forland, Brenda M.

    2015-05-01

    While reflectance spectroscopy is a useful tool for 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-loaded 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 can have a substantial effect on the measured reflectance spectra, as do other factors such as particle size.

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

    PubMed

    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.

  4. Centrifugal ultrafiltration of human serum for improving immunoglobulin A quantification using attenuated total reflectance infrared spectroscopy.

    PubMed

    Elsohaby, Ibrahim; McClure, J Trenton; Riley, Christopher B; Bryanton, Janet; Bigsby, Kathryn; Shaw, R Anthony

    2018-02-20

    Attenuated total reflectance infrared (ATR-IR) spectroscopy is a simple, rapid and cost-effective method for the analysis of serum. However, the complex nature of serum remains a limiting factor to the reliability of this method. We investigated the benefits of coupling the centrifugal ultrafiltration with ATR-IR spectroscopy for quantification of human serum IgA concentration. Human serum samples (n = 196) were analyzed for IgA using an immunoturbidimetric assay. ATR-IR spectra were acquired for whole serum samples and for the retentate (residue) reconstituted with saline following 300 kDa centrifugal ultrafiltration. IR-based analytical methods were developed for each of the two spectroscopic datasets, and the accuracy of each of the two methods compared. Analytical methods were based upon partial least squares regression (PLSR) calibration models - one with 5-PLS factors (for whole serum) and the second with 9-PLS factors (for the reconstituted retentate). Comparison of the two sets of IR-based analytical results to reference IgA values revealed improvements in the Pearson correlation coefficient (from 0.66 to 0.76), and the root mean squared error of prediction in IR-based IgA concentrations (from 102 to 79 mg/dL) for the ultrafiltration retentate-based method as compared to the method built upon whole serum spectra. Depleting human serum low molecular weight proteins using a 300 kDa centrifugal filter thus enhances the accuracy IgA quantification by ATR-IR spectroscopy. Further evaluation and optimization of this general approach may ultimately lead to routine analysis of a range of high molecular-weight analytical targets that are otherwise unsuitable for IR-based analysis. Copyright © 2017 Elsevier B.V. All rights reserved.

  5. Regional calibration models for predicting loblolly pine tracheid properties using near-infrared spectroscopy

    Treesearch

    Mohamad Nabavi; Joseph Dahlen; Laurence Schimleck; Thomas L. Eberhardt; Cristian Montes

    2018-01-01

    This study developed regional calibration models for the prediction of loblolly pine (Pinus taeda) tracheid properties using near-infrared (NIR) spectroscopy. A total of 1842 pith-to-bark radial strips, aged 19–31 years, were acquired from 268 trees from 109 stands across the southeastern USA. Diffuse reflectance NIR spectra were collected at 10-mm...

  6. Rapid Detection of Volatile Oil in Mentha haplocalyx by Near-Infrared Spectroscopy and Chemometrics.

    PubMed

    Yan, Hui; Guo, Cheng; Shao, Yang; Ouyang, Zhen

    2017-01-01

    Near-infrared spectroscopy combined with partial least squares regression (PLSR) and support vector machine (SVM) was applied for the rapid determination of chemical component of volatile oil content in Mentha haplocalyx . The effects of data pre-processing methods on the accuracy of the PLSR calibration models were investigated. The performance of the final model was evaluated according to the correlation coefficient ( R ) and root mean square error of prediction (RMSEP). For PLSR model, the best preprocessing method combination was first-order derivative, standard normal variate transformation (SNV), and mean centering, which had of 0.8805, of 0.8719, RMSEC of 0.091, and RMSEP of 0.097, respectively. The wave number variables linking to volatile oil are from 5500 to 4000 cm-1 by analyzing the loading weights and variable importance in projection (VIP) scores. For SVM model, six LVs (less than seven LVs in PLSR model) were adopted in model, and the result was better than PLSR model. The and were 0.9232 and 0.9202, respectively, with RMSEC and RMSEP of 0.084 and 0.082, respectively, which indicated that the predicted values were accurate and reliable. This work demonstrated that near infrared reflectance spectroscopy with chemometrics could be used to rapidly detect the main content volatile oil in M. haplocalyx . The quality of medicine directly links to clinical efficacy, thus, it is important to control the quality of Mentha haplocalyx . Near-infrared spectroscopy combined with partial least squares regression (PLSR) and support vector machine (SVM) was applied for the rapid determination of chemical component of volatile oil content in Mentha haplocalyx . For SVM model, 6 LVs (less than 7 LVs in PLSR model) were adopted in model, and the result was better than PLSR model. It demonstrated that near infrared reflectance spectroscopy with chemometrics could be used to rapidly detect the main content volatile oil in Mentha haplocalyx . Abbreviations used: 1 st der

  7. Characterizing Aeroallergens by Infrared Spectroscopy of Fungal Spores and Pollen

    PubMed Central

    Zimmermann, Boris; Tkalčec, Zdenko; Mešić, Armin; Kohler, Achim

    2015-01-01

    Background Fungal spores and plant pollen cause respiratory diseases in susceptible individuals, such as asthma, allergic rhinitis and hypersensitivity pneumonitis. Aeroallergen monitoring networks are an important part of treatment strategies, but unfortunately traditional analysis is time consuming and expensive. We have explored the use of infrared spectroscopy of pollen and spores for an inexpensive and rapid characterization of aeroallergens. Methodology The study is based on measurement of spore and pollen samples by single reflectance attenuated total reflectance Fourier transform infrared spectroscopy (SR-ATR FTIR). The experimental set includes 71 spore (Basidiomycota) and 121 pollen (Pinales, Fagales and Poales) samples. Along with fresh basidiospores, the study has been conducted on the archived samples collected within the last 50 years. Results The spectroscopic-based methodology enables clear spectral differentiation between pollen and spores, as well as the separation of confamiliar and congeneric species. In addition, the analysis of the scattering signals inherent in the infrared spectra indicates that the FTIR methodology offers indirect estimation of morphology of pollen and spores. The analysis of fresh and archived spores shows that chemical composition of spores is well preserved even after decades of storage, including the characteristic taxonomy-related signals. Therefore, biochemical analysis of fungal spores by FTIR could provide economical, reliable and timely methodologies for improving fungal taxonomy, as well as for fungal identification and monitoring. This proof of principle study shows the potential for using FTIR as a rapid tool in aeroallergen studies. In addition, the presented method is ready to be immediately implemented in biological and ecological studies for direct measurement of pollen and spores from flowers and sporocarps. PMID:25867755

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

    PubMed

    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.

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

    PubMed

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

    2016-01-15

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

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

    PubMed

    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.

  11. Nonlinear photothermal mid-infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    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.

  12. Measuring cloud thermodynamic phase with shortwave infrared imaging spectroscopy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Thompson, David R.; McCubbin, Ian; Gao, Bo Cai

    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 ARMmore » 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.« less

  13. Dark, Infrared Reflective, and Superhydrophobic Coatings by Waterborne Resins.

    PubMed

    Zhang, Jing; Lin, Weiqiang; Zhu, Chenxi; Lv, Jian; Zhang, Weicheng; Feng, Jie

    2018-05-15

    Recently, infrared reflective pigments possessing deep colors have attracted much attention. However, in polluted air, the coatings consisting of such pigments are easily contaminated which abates infrared reflectivity. In this work, black and infrared reflective pigments, fluorine silicon sol and a small number of SiO 2 nanoparticles were introduced into waterborne epoxy resin emulsion and then coated on an aluminum plate. After drying, black coatings with infrared reflective and superhydrophobic (SH) properties were obtained. The average near-infrared (NIR) reflectivity of the coating over wavelength range of 780-2600 nm can reach 68%, which is much larger than that of carbon black coatings and even approaches that of white nano SiO 2 coatings. Under the irradiation of a 275-W infrared lamp (with height 40 cm), the surface temperature of the coating is 63 °C, which is much lower than that of the carbon black coating (90 °C) and only 7 °C higher than that of the white nano SiO 2 coating. Furthermore, the NIR reflective coating exhibited a typical SH property due to its low surface energy and high surface roughness, which may allow for self-cleaning performance in a practical environment, maintaining the coating's NIR reflective property.

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

    PubMed

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

    2016-04-01

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

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

    PubMed

    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. Copyright © 2013 Elsevier B.V. All rights reserved.

  16. Infrared spectroscopy as a screening technique for colitis

    NASA Astrophysics Data System (ADS)

    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.

  17. Mid-Infrared Reflectance Imaging of Thermal-Barrier Coatings

    NASA Technical Reports Server (NTRS)

    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

  18. Application of reflectance spectroscopies (FTIR-ATR & FT-NIR) coupled with multivariate methods for robust in vivo detection of begomovirus infection in papaya leaves

    NASA Astrophysics Data System (ADS)

    Haq, Quazi M. I.; Mabood, Fazal; Naureen, Zakira; Al-Harrasi, Ahmed; Gilani, Sayed A.; Hussain, Javid; Jabeen, Farah; Khan, Ajmal; Al-Sabari, Ruqaya S. M.; Al-khanbashi, Fatema H. S.; Al-Fahdi, Amira A. M.; Al-Zaabi, Ahoud K. A.; Al-Shuraiqi, Fatma A. M.; Al-Bahaisi, Iman M.

    2018-06-01

    Nucleic acid & serology based methods have revolutionized plant disease detection, however, they are not very reliable at asymptomatic stage, especially in case of pathogen with systemic infection, in addition, they need at least 1-2 days for sample harvesting, processing, and analysis. In this study, two reflectance spectroscopies i.e. Near Infrared reflectance spectroscopy (NIR) and Fourier-Transform-Infrared spectroscopy with Attenuated Total Reflection (FT-IR, ATR) coupled with multivariate exploratory methods like Principle Component Analysis (PCA) and Partial least square discriminant analysis (PLS-DA) have been deployed to detect begomovirus infection in papaya leaves. The application of those techniques demonstrates that they are very useful for robust in vivo detection of plant begomovirus infection. These methods are simple, sensitive, reproducible, precise, and do not require any lengthy samples preparation procedures.

  19. Specular Reflection and Diffuse Reflectance Spectroscopy of Soils

    USDA-ARS?s Scientific Manuscript database

    Studies on the occurrence and effects of specular reflection in mid-infrared spectra of soils have shown that distortions due to specular reflection occur for both organic (humic acid) and non-organic fractions (carbonates, silica, ashed fraction of soil). The results demonstrated explain why the s...

  20. Effects of Sample Preparation on the Infrared Reflectance Spectra of Powders

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Brauer, Carolyn S.; Johnson, Timothy J.; Myers, Tanya L.

    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-packedmore » 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.« less

  1. Laboratory Studies of Organic Compounds With Reflectance Spectroscopy

    NASA Astrophysics Data System (ADS)

    Curchin, J. M.; Clark, R. N.; Hoefen, T. M.

    2007-12-01

    In order to properly interpret reflectance spectra of any solar system surface from the earth to the Oort cloud, laboratory spectra of candidate materials for comparative analysis are needed. Although the common cosmochemical species (H2O, CO2, CO, NH3, and CH4) are well represented in the spectroscopic literature, comparatively little reflectance work has been done on organics from room to cryogenic temperatures at visible to near infrared wavelengths. Reflectance spectra not only enhance weak or unseen transmission features, they are also more analogous to spectra obtained by spacecraft that are imaging such bodies as giant planet moons, kuiper belt objects, centaurs, comets and asteroids, as well as remote sensing of the earth. The USGS Spectroscopy Laboratory is measuring reflectance spectra of organic compounds from room to cryogenic temperatures over the spectral range of 0.35 to 15.5 microns. This region encompasses the fundamental absorptions and many overtones and combinations of C, H, O, and N molecular bonds. Because most organic compounds belong to families whose members have similar structure and composition, individual species identification within a narrow wavelength range may be ambiguous. By measuring spectral reflectance of the pure laboratory samples from the visible through the near and mid-infrared, absorption bands unique to each can be observed, cataloged, and compared to planetary reflectance data. We present here spectra of organic compounds belonging to five families: the alkanes, alkenes, alkynes, aromatics, and cyanides. Common to all of these are the deep C-H stretch fundamental absorptions, which shift shortward from 3.35+ microns in alkanes to 3.25+ microns in aromatics, to 3.2+ microns in alkenes, and down to 3.0+ microns in alkynes. Mid-IR absorptions due to C-H bending deformations at 6.8+ and 7.2+ microns are also identified. In the near infrared these stretching and bending fundamentals yield a diagnostic set of combination

  2. Quantitative reflectance spectroscopy of buddingtonite from the Cuprite mining district, Nevada

    NASA Technical Reports Server (NTRS)

    Felzer, Benjamin; Hauff, Phoebe; Goetz, Alexander F. H.

    1994-01-01

    Buddingtonite, an ammonium-bearing feldspar diagnostic of volcanic-hosted alteration, can be identified and, in some cases, quantitatively measured using short-wave infrared (SWIR) reflectance spectroscopy. In this study over 200 samples from Cuprite, Nevada, were evaluated by X ray diffraction, chemical analysis, scanning electron microscopy, and SWIR reflectance spectroscopy with the objective of developing a quantitative remote-sensing technique for rapid determination of the amount of ammonium or buddingtonite present, and its distribution across the site. Based upon the Hapke theory of radiative transfer from particulate surfaces, spectra from quantitative, physical mixtures were compared with computed mixture spectra. We hypothesized that the concentration of ammonium in each sample is related to the size and shape of the ammonium absorption bands and tested this hypothesis for samples of relatively pure buddingtonite. We found that the band depth of the 2.12-micron NH4 feature is linearly related to the NH4 concentration for the Cuprite buddingtonite, and that the relationship is approximately exponential for a larger range of NH4 concentrations. Associated minerals such as smectite and jarosite suppress the depth of the 2.12-micron NH4 absorption band. Quantitative reflectance spectroscopy is possible when the effects of these associated minerals are also considered.

  3. [Infrared spectroscopy based on quantum cascade lasers].

    PubMed

    Wen, Zhong-Quan; Chen, Gang; Peng, Chen; Yuan, Wei-Qing

    2013-04-01

    Quantum cascade lasers (QCLs) are promising infrared coherent sources. Thanks to the quantum theory and band-gap engineering, QCL can access the wavelength in the range from 3 to 100 microm. Since the fingerprint spectrum of most gases are located in the mid-infrared range, mid-infrared quantum cascade laser based gas sensing technique has become the research focus world wide because of its high power, narrow linewidth and fast scanning. Recent progress in the QCL technology leads to a great improvement in laser output power and efficiency, which stimulates a fast development in the infrared laser spectroscopy. The present paper gives a broad review on the QCL based spectroscopy techniques according to their working principles. A discussion on their applications in gas sensing and explosive detecting is also given at the end of the paper.

  4. Polarimetry and infrared spectroscopy in the detection of low-volatility chemical threats

    NASA Astrophysics Data System (ADS)

    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.

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

    PubMed

    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.

  6. Progress in far-infrared spectroscopy: Approximately 1890 to 1970

    NASA Astrophysics Data System (ADS)

    Mitsuishi, Akiyoshi

    2014-03-01

    The history of far-infrared spectroscopy from its beginning to around 1970 is reviewed. Before World War II, the size of the community investigating this topic was limited. During this period, in particular before 1925, about 90% of the papers were published by H. Rubens and his co-workers in Germany. One or two researchers from the US joined the Rubens group per year from 1890 to the beginning of 1910. During the next year or two, some researchers joined M. Czerny, who is seen as the successor of Rubens. After World War II, far-infrared techniques progressed further in the US, which did not suffer damage during the war. The advanced techniques of far-infrared grating spectroscopy were transferred from the US (R. A. Oetjen) to Japan (H. Yoshinaga). Yoshinaga and his co-workers expanded the techniques by themselves. This paper describes the historical development of far-infrared spectroscopy before Fourier transform spectroscopy became popular around 1970.

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

    NASA Astrophysics Data System (ADS)

    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.

  8. Discrimination of different genuine Danshen and their extracts by Fourier transform infrared spectroscopy combined with two-dimensional correlation infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Liu, Xin-hu; Xu, Chang-hua; Sun, Su-qin; Huang, Jian; Zhang, Ke; Li, Guo-yu; Zhu, Yun; Zhou, Qun; Zhang, Zhi-cheng; Wang, Jin-hui

    2012-11-01

    In this study, six varieties of Danshen from different populations and genuine ("Daodi" in Chinese transliteration) regions were discriminated and identified by a three-step infrared spectroscopy method (Fourier transform-infrared spectroscopy (FT-IR) coupled with second derivative infrared spectroscopy (SD-IR) and two dimensional correlation infrared spectroscopy (2D-IR)). Though only small differences were found among the FT-IR spectra of the six Danshen samples, the positions and intensities of peaks at 3393, 3371, 1613, 1050, and 1036 cm-1 could be considered as the key factors to discriminate them. More significant differences were exhibited in their SD-IR, particularly for the peaks around 1080, 1144, 695, 665, 800, 1610, 1510, 1450, 1117 and 1077 cm-1. The visual 2D-IR spectra provided dynamic chemical structure information of the six Danshen samples with presenting different particular auto-peak clusters, respectively. Moreover, the contents of salvianolic acid B in all samples were measured quantitatively by a validated ultra performance liquid chromatography (UPLC), which was consistent with the FT-IR findings. This study provides a promising method for characteristics and quality control of the complicated and extremely similar herbal medicine like Danshen, which is more cost effective and time saving.

  9. Reflectance infrared spectroscopy for in-line monitoring of nicotine during a coating process for an oral thin film.

    PubMed

    Hammes, Florian; Hille, Thomas; Kissel, Thomas

    2014-02-01

    A process analytical method using reflectance infrared spectrometry was developed for the in-line monitoring of the amount of the active pharmaceutical ingredient (API) nicotine during a coating process for an oral thin film (OTF). In-line measurements were made using a reflectance infrared (RI) sensor positioned after the last drying zone of the coating line. Real-time spectra from the coating process were used for modelling the nicotine content. Partial least squares (PLS1) calibration models with different data pre-treatments were generated. The calibration model with the most comparable standard error of calibration (SEC) and the standard error of cross validation (SECV) was selected for an external validation run on the production coating line with an independent laminate. Good correlations could be obtained between values estimated from the reflectance infrared data and the reference HPLC test method, respectively. With in-line measurements it was possible to allow real-time adjustments during the production process to keep product specifications within predefined limits hence avoiding loss of material and batch. Copyright © 2013 Elsevier B.V. All rights reserved.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Johnson, Timothy J.; Sweet, Lucas E.; Meier, David E.

    2015-05-22

    the hexahydrate [UO 2(NO 3) 2(H 2O) 6] (UNH) and the trihydrate [UO 2(NO 3) 2(H 2O) 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 knownmore » 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 UO 2 2+ sites. The dehydration of UO 2(NO 3) 2(H 2O) 6 to UO 2(NO 3) 2(H 2O) 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.« less

  11. Broadband infrared vibrational nano-spectroscopy using thermal blackbody radiation

    DOE PAGES

    O’Callahan, Brian T.; Lewis, William E.; Möbius, Silke; ...

    2015-12-03

    Infrared vibrational nano-spectroscopy based on scattering scanning near-field optical microscopy (s-SNOM) provides intrinsic chemical specificity with nanometer spatial resolution. Here we use incoherent infrared radiation from a 1400 K thermal blackbody emitter for broadband infrared (IR) nano-spectroscopy.With optimized interferometric heterodyne signal amplification we achieve few-monolayer sensitivity in phonon polariton spectroscopy and attomolar molecular vibrational spectroscopy. Near-field localization and nanoscale spatial resolution is demonstrated in imaging flakes of hexagonal boron nitride (hBN) and determination of its phonon polariton dispersion relation. The signal-to-noise ratio calculations and analysis for different samples and illumination sources provide a reference for irradiance requirements and the attainablemore » near-field signal levels in s-SNOM in general. As a result, the use of a thermal emitter as an IR source thus opens s-SNOM for routine chemical FTIR nano-spectroscopy.« less

  12. Broadband infrared vibrational nano-spectroscopy using thermal blackbody radiation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    O’Callahan, Brian T.; Lewis, William E.; Möbius, Silke

    Infrared vibrational nano-spectroscopy based on scattering scanning near-field optical microscopy (s-SNOM) provides intrinsic chemical specificity with nanometer spatial resolution. Here we use incoherent infrared radiation from a 1400 K thermal blackbody emitter for broadband infrared (IR) nano-spectroscopy.With optimized interferometric heterodyne signal amplification we achieve few-monolayer sensitivity in phonon polariton spectroscopy and attomolar molecular vibrational spectroscopy. Near-field localization and nanoscale spatial resolution is demonstrated in imaging flakes of hexagonal boron nitride (hBN) and determination of its phonon polariton dispersion relation. The signal-to-noise ratio calculations and analysis for different samples and illumination sources provide a reference for irradiance requirements and the attainablemore » near-field signal levels in s-SNOM in general. As a result, the use of a thermal emitter as an IR source thus opens s-SNOM for routine chemical FTIR nano-spectroscopy.« less

  13. Predicting herbivore faecal nitrogen using a multispecies near-infrared reflectance spectroscopy calibration.

    PubMed

    Villamuelas, Miriam; Serrano, Emmanuel; Espunyes, Johan; Fernández, Néstor; López-Olvera, Jorge R; Garel, Mathieu; Santos, João; Parra-Aguado, María Ángeles; Ramanzin, Maurizio; Fernández-Aguilar, Xavier; Colom-Cadena, Andreu; Marco, Ignasi; Lavín, Santiago; Bartolomé, Jordi; Albanell, Elena

    2017-01-01

    Optimal management of free-ranging herbivores requires the accurate assessment of an animal's nutritional status. For this purpose 'near-infrared reflectance spectroscopy' (NIRS) is very useful, especially when nutritional assessment is done through faecal indicators such as faecal nitrogen (FN). In order to perform an NIRS calibration, the default protocol recommends starting by generating an initial equation based on at least 50-75 samples from the given species. Although this protocol optimises prediction accuracy, it limits the use of NIRS with rare or endangered species where sample sizes are often small. To overcome this limitation we tested a single NIRS equation (i.e., multispecies calibration) to predict FN in herbivores. Firstly, we used five herbivore species with highly contrasting digestive physiologies to build monospecies and multispecies calibrations, namely horse, sheep, Pyrenean chamois, red deer and European rabbit. Secondly, the equation accuracy was evaluated by two procedures using: (1) an external validation with samples from the same species, which were not used in the calibration process; and (2) samples from different ungulate species, specifically Alpine ibex, domestic goat, European mouflon, roe deer and cattle. The multispecies equation was highly accurate in terms of the coefficient of determination for calibration R2 = 0.98, standard error of validation SECV = 0.10, standard error of external validation SEP = 0.12, ratio of performance to deviation RPD = 5.3, and range error of prediction RER = 28.4. The accuracy of the multispecies equation to predict other herbivore species was also satisfactory (R2 > 0.86, SEP < 0.27, RPD > 2.6, and RER > 8.1). Lastly, the agreement between multi- and monospecies calibrations was also confirmed by the Bland-Altman method. In conclusion, our single multispecies equation can be used as a reliable, cost-effective, easy and powerful analytical method to assess FN in a wide range of herbivore species.

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

    NASA Astrophysics Data System (ADS)

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

    2011-04-01

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

  15. Chemometric compositional analysis of phenolic compounds in fermenting samples and wines using different infrared spectroscopy techniques.

    PubMed

    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.

  16. PREFACE: 3rd International Workshop on Infrared Plasma Spectroscopy

    NASA Astrophysics Data System (ADS)

    Davies, P. B.; Röpcke, Jürgen; Hempel, Frank

    2009-07-01

    This volume containsd a selection of papers from the third Infrared Plasma Spectroscopy (IPS) Workshop held in Greifswald, Germany in July 2008. Although not all the contributions have been written up in time for the deadline for this volume, nevertheless the 12 contributions presented here give a fair representation of the conference topics. The conference comprised four different types of contribution. Firstly, four invited lectures focussed on the prime areas of interest. Secondly, eight shorter contributed talks, grouped as closely as possible with the appropriate invited lecture. These contributed talks covered topics in both pure and applied infrared plasma spectroscopy. A feature of the two previous IPS conferences has been a contribution from commercial organisations namely those involved in manufacturing devices, detectors and spectrometers. This group of participants formed the third part of the conference programme and gave five oral presentations covering topics like QCL and detector/detection developments and novel spectrometer designs. The fourth contributing group comprised 27 poster presentations. It should be mentioned that some of the latter were poster versions of contributed talks. The conference was remarkable for the wide spread of topics covered in a relatively small meeting, consisting of 44 participants. The participants were made up of 34 scientists from within Europe and 4 from the rest of the world. It is interesting to reflect on changes that have occurred since the previous meeting just a year earlier. Two clear developments which have occurred are the emergence of Quantum Cascade Lasers (QCL) and their use in Cavity Ring Down (CRD) spectroscopy. A major shift from cw lead salt diode lasers to cw and pulsed QCL in both pure and applied projects now seems to be well under way. The topics covered in the earlier conferences focussed more on applying infrared spectroscopy to plasma monitoring and control. When choosing the topics to cover

  17. Nanostructured diamond layers enhance the infrared spectroscopy of biomolecules.

    PubMed

    Kozak, Halyna; Babchenko, Oleg; Artemenko, Anna; Ukraintsev, Egor; Remes, Zdenek; Rezek, Bohuslav; Kromka, Alexander

    2014-03-04

    We report on the fabrication and practical use of high-quality optical elements based on Au mirrors coated with diamond layers with flat, nanocolumnar, and nanoporous morphologies. Diamond layers (100 nm thickness) are grown at low temperatures (about 300 °C) from a methane, carbon dioxide, and hydrogen gas mixture by a pulsed microwave plasma system with linear antennas. Using grazing angle reflectance (GAR) Fourier transform infrared spectroscopy with p-polarized light, we compare the IR spectra of fetal bovine serum proteins adsorbed on diamond layers with oxidized (hydrophilic) surfaces. We show that the nanoporous diamond layers provide IR spectra with a signal gain of about 600% and a significantly improved sensitivity limit. This is attributed to its enhanced internal surface area. The improved sensitivity enabled us to distinguish weak infrared absorption peaks of <10-nm-thick protein layers and thereby to analyze the intimate diamond-molecule interface.

  18. Monitoring 2-ethylhexyl-4-methoxycinnamate photoisomerization on skin using attenuated total reflection fourier transform infrared spectroscopy.

    PubMed

    Pangnakorn, P; Nonthabenjawan, R; Ekgasit, S; Thammacharoen, C; Pattanaargson Wanichwecharungruang, S

    2007-02-01

    Photoisomerization and photodimerization of a widely used UVB filter, 2-ethylhexy-4-methoxycinnamate (EHMC) on a ZnSe surface and baby mouse (Mus musculus Linn.) skin were monitored using attenuated total reflection Fourier transform infrared spectroscopy (ATR-FT-IR). Differentiation between the E- and the Z-EHMC could be achieved by examining the infrared (IR) peak at 981 cm(-1) (b peak), which corresponds to the CH rocking deformation vibration of Ph-CH=CH- detected only in the E configuration. By plotting the ratios of the peak area of the b peak and an internal standard peak (1060-998 cm(-1)) against mole percentage of Z-isomer in the E-Z mixtures, a linear calibration plot was obtained. Thus, a simple estimation of the mole percentage of each configuration in a sample was obtained. At the same UVB exposure, photostationary equilibrium of the E/Z isomerization on the surface varied with the applied amounts of EHMC. Photoisomerizations on ZnSe and on baby mouse skin were comparable. Less than 10% of E-EHMC changed configuration when the mouse skins applied with 1.0-4.0 mg/cm(2) E-EHMC were exposed to sunlight for 60 min (UVB radiant exposure of approximately 0.30 J/cm(2)). This corresponded to less than 5% loss in UV filtering efficiency. However, at a typical EHMC skin coverage ( approximately 0.2 mg/cm(2)), 0.30 J/cm(2) UVB exposure induced approximately 50% photoisomerization resulting in 25% loss of UV filtering efficiency. No photodimerization was detected even at the extreme EHMC coverage of 4.0 mg/cm(2) after a UVB exposure of 0.90 J/cm(2).

  19. Advances in Mid-Infrared Spectroscopy for Chemical Analysis

    NASA Astrophysics Data System (ADS)

    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.

  20. Diffuse Reflectance Mid-Infrared Spectroscopy as a Tool for the Identification of Surface Contamination on Sandblasted Metals

    NASA Technical Reports Server (NTRS)

    Powell, Louis G.; Barber, Tye E.; Neu, John T.; Nerren, Billy H.

    1997-01-01

    The SOC 400 Surface Inspection Machine/Infrared (SIMIR) is a small, ruggedized Fourier transform infrared spectrometer having dedicated diffuse reflectance optics. The SOC 400 was designed for the purpose of detecting (qualitatively and quantitatively) oil stains on the inside surface of solid rocket motor casings in the as-sandblasted and cleaned condition at levels approaching 1 mg. sq ft. The performance of this instrument is described using spectral mapping techniques.

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

    PubMed

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

    2016-07-01

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

  2. Versatile silicon-waveguide supercontinuum for coherent mid-infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Nader, Nima; Maser, Daniel L.; Cruz, Flavio C.; Kowligy, Abijith; Timmers, Henry; Chiles, Jeff; Fredrick, Connor; Westly, Daron A.; Nam, Sae Woo; Mirin, Richard P.; Shainline, Jeffrey M.; Diddams, Scott

    2018-03-01

    Laser frequency combs, with their unique combination of precisely defined spectral lines and broad bandwidth, are a powerful tool for basic and applied spectroscopy. Here, we report offset-free, mid-infrared frequency combs and dual-comb spectroscopy through supercontinuum generation in silicon-on-sapphire waveguides. We leverage robust fabrication and geometrical dispersion engineering of nanophotonic waveguides for multi-band, coherent frequency combs spanning 70 THz in the mid-infrared (2.5 μm-6.2 μm). Precise waveguide fabrication provides significant spectral broadening with engineered spectra targeted at specific mid-infrared bands. We characterize the relative-intensity-noise of different bands and show that the measured levels do not pose any limitation for spectroscopy applications. Additionally, we use the fabricated photonic devices to demonstrate dual-comb spectroscopy of a carbonyl sulfide gas sample at 5 μm. This work forms the technological basis for applications such as point sensors for fundamental spectroscopy, atmospheric chemistry, trace and hazardous gas detection, and biological microscopy.

  3. Source Determination of Red Gel Pen Inks using Raman Spectroscopy and Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy combined with Pearson's Product Moment Correlation Coefficients and Principal Component Analysis.

    PubMed

    Mohamad Asri, Muhammad Naeim; Mat Desa, Wan Nur Syuhaila; Ismail, Dzulkiflee

    2018-01-01

    The potential combination of two nondestructive techniques, that is, Raman spectroscopy (RS) and attenuated total reflectance-fourier transform infrared (ATR-FTIR) spectroscopy with Pearson's product moment correlation (PPMC) coefficient (r) and principal component analysis (PCA) to determine the actual source of red gel pen ink used to write a simulated threatening note, was examined. Eighteen (18) red gel pens purchased from Japan and Malaysia from November to December 2014 where one of the pens was used to write a simulated threatening note were analyzed using RS and ATR-FTIR spectroscopy, respectively. The spectra of all the red gel pen inks including the ink deposited on the simulated threatening note gathered from the RS and ATR-FTIR analyses were subjected to PPMC coefficient (r) calculation and principal component analysis (PCA). The coefficients r = 0.9985 and r = 0.9912 for pairwise combination of RS and ATR-FTIR spectra respectively and similarities in terms of PC1 and PC2 scores of one of the inks to the ink deposited on the simulated threatening note substantiated the feasibility of combining RS and ATR-FTIR spectroscopy with PPMC coefficient (r) and PCA for successful source determination of red gel pen inks. The development of pigment spectral library had allowed the ink deposited on the threatening note to be identified as XSL Poppy Red (CI Pigment Red 112). © 2017 American Academy of Forensic Sciences.

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

    PubMed

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

    2016-07-01

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

  5. Infrared Spectroscopy of Deuterated Compounds.

    ERIC Educational Resources Information Center

    MacCarthy, Patrick

    1985-01-01

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

  6. Binding of transducin and transducin-derived peptides to rhodopsin studies by attenuated total reflection-Fourier transform infrared difference spectroscopy.

    PubMed Central

    Fahmy, K

    1998-01-01

    Fourier transform infrared difference spectroscopy combined with the attenuated total reflection technique allows the monitoring of the association of transducin with bovine photoreceptor membranes in the dark. Illumination causes infrared absorption changes linked to formation of the light-activated rhodopsin-transducin complex. In addition to the spectral changes normally associated with meta II formation, prominent absorption increases occur at 1735 cm-1, 1640 cm-1, 1550 cm-1, and 1517 cm-1. The D2O sensitivity of the broad carbonyl stretching band around 1735 cm-1 indicates that a carboxylic acid group becomes protonated upon formation of the activated complex. Reconstitution of rhodopsin into phosphatidylcholine vesicles has little influence on the spectral properties of the rhodopsin-transducin complex, whereas pH affects the intensity of the carbonyl stretching band. AC-terminal peptide comprising amino acids 340-350 of the transducin alpha-subunit reproduces the frequencies and isotope sensitivities of several of the transducin-induced bands between 1500 and 1800 cm-1, whereas an N-terminal peptide (aa 8-23) does not. Therefore, the transducin-induced absorption changes can be ascribed mainly to an interaction between the transducin-alpha C-terminus and rhodopsin. The 1735 cm-1 vibration is also seen in the complex with C-terminal peptides devoid of free carboxylic acid groups, indicating that the corresponding carbonyl group is located on rhodopsin. PMID:9726932

  7. Origin of oxygen in sulfate during pyrite oxidation with water and dissolved oxygen: an in situ horizontal attenuated total reflectance infrared spectroscopy isotope study.

    PubMed

    Usher, Courtney R; Cleveland, Curtis A; Strongin, Daniel R; Schoonen, Martin A

    2004-11-01

    FeS2 (pyrite) is known to react with water and dissolved molecular oxygen to form sulfate and iron oxyhydroxides. This process plays a large role in the environmentally damaging phenomenon known as acid mine drainage. An outstanding scientific issue has been whether the oxygen in the sulfate and oxyhydroxide product was derived from water and/or dissolved oxygen. By monitoring the reaction in situ with horizontal attenuated total reflectance infrared spectroscopy, it was found that when using 18O isotopically substituted water, the majority of the infrared absorbance due to sulfate product red-shifted approximately 70 cm(-1) relative to the absorbance of sulfate using H(2)16O as a reactant. Bands corresponding to the iron oxyhydroxide product did not shift. These results indicate water as the primary source of oxygen in the sulfate product, while the oxygen atoms in the iron oxyhydroxide product are obtained from dissolved molecular oxygen.

  8. [Study on different extracts of Chrysanthemum indicum by Fourier transform infrared spectroscopy].

    PubMed

    Zhang, Yan-Ling; Xia, Yuan; Tsogt; Zhou, Qun; Sun, Su-Qin

    2012-12-01

    According to the macro-fingerprint characteristic of infrared spectroscopy, Fourier transform infrared spectroscopy and second-derivative infrared spectroscopy were used to analyze the extracts of chrysanthemum indicum L. by different solvents. It was speculated preliminarily that the main component of petroleum ether extract was long chain fatty acids (esters) and terpenes of small molecules, ethyl acetate extract contains terpenes and flavonoids mainly, ethanol and 95% ethanol extract was mainly composed of flavonoids and flavonoid glycosides, and deionized water extract contains polysaccharides and tannins mainly. Besides, the content of flavonoids in ethanol extract is the highest by comparison of the infrared spectroscopy of different extracts with that of buddleoside. Thus, the infrared spectroscopy can analyze directly the extracts of traditional Chinese medicines, recognize the main ingredient preliminarily, and then supply directional reference for further planning the extract scheme and detection methods.

  9. Stand-alone polarization-modulation infrared reflection absorption spectroscopy instrument optimized for the study of catalytic processes at elevated pressures

    NASA Astrophysics Data System (ADS)

    Kestell, John D.; Mudiyanselage, Kumudu; Ye, Xinyi; Nam, Chang-Yong; Stacchiola, Dario; Sadowski, Jerzy; Boscoboinik, J. Anibal

    2017-10-01

    This paper describes the design and construction of a compact, "user-friendly" polarization-modulation infrared reflection absorption spectroscopy (PM-IRRAS) instrument at the Center for Functional Nanomaterials (CFN) of Brookhaven National Laboratory, which allows studying surfaces at pressures ranging from ultra-high vacuum to 100 Torr. Surface infrared spectroscopy is ideally suited for studying these processes as the vibrational frequencies of the IR chromophores are sensitive to the nature of the bonding environment on the surface. Relying on the surface selection rules, by modulating the polarization of incident light, it is possible to separate the contributions from the isotropic gas or solution phase, from the surface bound species. A spectral frequency range between 1000 cm-1 and 4000 cm-1 can be acquired. While typical spectra with a good signal to noise ratio can be obtained at elevated pressures of gases in ˜2 min at 4 cm-1 resolution, we have also acquired higher resolution spectra at 0.25 cm-1 with longer acquisition times. By way of verification, CO uptake on a heavily oxidized Ru(0001) sample was studied. As part of this test study, the presence of CO adsorbed on Ru bridge sites was confirmed, in agreement with previous ambient pressure X ray photoelectron spectroscopy studies. In terms of instrument performance, it was also determined that the gas phase contribution from CO could be completely removed even up to pressures close to 100 Torr. A second test study demonstrated the use of the technique for studying morphological properties of a spin coated polymer on a conductive surface. Note that this is a novel application of this technique. In this experiment, the polarization of incident light was modulated manually (vs. through a photoelastic modulator). It was demonstrated, in good agreement with the literature, that the polymer chains preferentially lie parallel with the surface. This PM-IRRAS system is small, modular, and easily

  10. Stand-alone polarization-modulation infrared reflection absorption spectroscopy instrument optimized for the study of catalytic processes at elevated pressures

    DOE PAGES

    Kestell, John D.; Mudiyanselage, Kumudu; Ye, Xinyi; ...

    2017-10-01

    This article describes the design and construction of a compact, “user-friendly” polarization-modulation infrared reflection absorption spectroscopy (PM-IRRAS) instrument at the Center for Functional Nanomaterials (CFN) of Brookhaven National Laboratory, which allows studying surfaces at pressures ranging from ultra-high vacuum to 100 Torr. Surface infrared spectroscopy is ideally suited for studying these processes as the vibrational frequencies of the IR chromophores are sensitive to the nature of the bonding environment on the surface. Relying on the surface selection rules, by modulating the polarization of incident light, it is possible to separate the contributions from the isotropic gas or solution phase, frommore » the surface bound species. A spectral frequency range between 1000 cm -1 and 4000 cm -1 can be acquired. While typical spectra with a good signal to noise ratio can be obtained at elevated pressures of gases in ~2 min at 4 cm -1 resolution, we have also acquired higher resolution spectra at 0.25 cm -1 with longer acquisition times. By way of verification, CO uptake on a heavily oxidized Ru(0001) sample was studied. As part of this test study, the presence of CO adsorbed on Ru bridge sites was confirmed, in agreement with previous ambient pressure X ray photoelectron spectroscopy studies. In terms of instrument performance, it was also determined that the gas phase contribution from CO could be completely removed even up to pressures close to 100 Torr. A second test study demonstrated the use of the technique for studying morphological properties of a spin coated polymer on a conductive surface. Note that this is a novel application of this technique. In this experiment, the polarization of incident light was modulated manually (vs. through a photoelastic modulator). It was demonstrated, in good agreement with the literature, that the polymer chains preferentially lie parallel with the surface. This PM-IRRAS system is small, modular, and

  11. Stand-alone polarization-modulation infrared reflection absorption spectroscopy instrument optimized for the study of catalytic processes at elevated pressures

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kestell, John D.; Mudiyanselage, Kumudu; Ye, Xinyi

    This article describes the design and construction of a compact, “user-friendly” polarization-modulation infrared reflection absorption spectroscopy (PM-IRRAS) instrument at the Center for Functional Nanomaterials (CFN) of Brookhaven National Laboratory, which allows studying surfaces at pressures ranging from ultra-high vacuum to 100 Torr. Surface infrared spectroscopy is ideally suited for studying these processes as the vibrational frequencies of the IR chromophores are sensitive to the nature of the bonding environment on the surface. Relying on the surface selection rules, by modulating the polarization of incident light, it is possible to separate the contributions from the isotropic gas or solution phase, frommore » the surface bound species. A spectral frequency range between 1000 cm -1 and 4000 cm -1 can be acquired. While typical spectra with a good signal to noise ratio can be obtained at elevated pressures of gases in ~2 min at 4 cm -1 resolution, we have also acquired higher resolution spectra at 0.25 cm -1 with longer acquisition times. By way of verification, CO uptake on a heavily oxidized Ru(0001) sample was studied. As part of this test study, the presence of CO adsorbed on Ru bridge sites was confirmed, in agreement with previous ambient pressure X ray photoelectron spectroscopy studies. In terms of instrument performance, it was also determined that the gas phase contribution from CO could be completely removed even up to pressures close to 100 Torr. A second test study demonstrated the use of the technique for studying morphological properties of a spin coated polymer on a conductive surface. Note that this is a novel application of this technique. In this experiment, the polarization of incident light was modulated manually (vs. through a photoelastic modulator). It was demonstrated, in good agreement with the literature, that the polymer chains preferentially lie parallel with the surface. This PM-IRRAS system is small, modular, and

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Meemken, Fabian; Müller, Philipp; Hungerbühler, Konrad

    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 usemore » 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.« less

  13. Rapid intra-operative diagnosis of kidney cancer by attenuated total reflection infrared spectroscopy of tissue smears.

    PubMed

    Pucetaite, Milda; Velicka, Martynas; Urboniene, Vidita; Ceponkus, Justinas; Bandzeviciute, Rimante; Jankevicius, Feliksas; Zelvys, Arunas; Sablinskas, Valdas; Steiner, Gerald

    2018-05-01

    Herein, a technique to analyze air-dried kidney tissue impression smears by means of attenuated total reflection infrared (ATR-IR) spectroscopy is presented. Spectral tumor markers-absorption bands of glycogen-are identified in the ATR-IR spectra of the kidney tissue smear samples. Thin kidney tissue cryo-sections currently used for IR spectroscopic analysis lack such spectral markers as the sample preparation causes irreversible molecular changes in the tissue. In particular, freeze-thaw cycle results in degradation of the glycogen and reduction or complete dissolution of its content. Supervised spectral classification was applied to the recorded spectra of the smears and the test spectra were classified with a high accuracy of 92% for normal tissue and 94% for tumor tissue, respectively. For further development, we propose that combination of the method with optical fiber ATR probes could potentially be used for rapid real-time intra-operative tissue analysis without interfering with either the established protocols of pathological examination or the ordinary workflow of operating surgeon. Such approach could ensure easier transition of the method to clinical applications where it may complement the results of gold standard histopathology examination and aid in more precise resection of kidney tumors. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Investigation on H-containing shallow trap of hydrogenated TiO2 with in situ Fourier transform infrared diffuse reflection spectroscopy.

    PubMed

    Han, Bing; Hang Hu, Yun

    2017-07-28

    A novel technique, high temperature high pressure in situ Fourier transform infrared diffuse reflection spectroscopy, was successfully used to investigate the formation and stability of shallow trap states in P25 TiO 2 nanoparticles. Two types of shallow traps (with and without H atoms) were identified. The H-containing shallow trap can be easily generated by heating in H 2 atmosphere. However, the trap is unstable in vacuum at 600 °C. In contrast, the H-free shallow trap, which can be formed by heating in vacuum, is stable even at 600 °C. The energy gaps between shallow trap states and the conduction band are 0.09 eV for H-containing shallow trap and 0.13 eV for H-free shallow trap, indicating that the H-containing shallow trap state is closer to the conduction band than that without H.

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

    PubMed

    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.

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

    NASA Technical Reports Server (NTRS)

    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 ferrihydrate 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 spectal 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 micrometers, 2.2 micrometers, 2.7 micrometers, 3 micrometers, and 6 micrometers are reported here in spetra measured under Marslike atmospheric environment. In spectra of these analogs measured under dry Earth atmospheric conditions the 1.9-micrometer band depth is 8-17%; this band is much stonger under moist conditions. Under Marslike atmospheric conditions the 1.9-micrometer 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-micrometer 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- micrometer band is weaker in spectra of each of the analogs when measured under Marslike conditions, the 3-micromter band remains a dominant feature and is especially broad in spectra of the ferrihydrite and palagonitic soil. The structural

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

    NASA Technical Reports Server (NTRS)

    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

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

    DOEpatents

    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.

  19. Continuous glucose determination using fiber-based tunable mid-infrared laser spectroscopy

    NASA Astrophysics Data System (ADS)

    Yu, Songlin; Li, Dachao; Chong, Hao; Sun, Changyue; Xu, Kexin

    2014-04-01

    Wavelength-tunable laser spectroscopy in combination with a small-sized fiber-optic attenuated total reflection (ATR) sensor (fiber-based evanescent field analysis, FEFA) is reported for the continuous measurement of the glucose level. We propose a method of controlling and stabilizing the wavelength and power of laser emission and present a newly developed mid-infrared wavelength-tunable laser with a broad emission spectrum band of 9.19-9.77 μm (1024-1088 cm-1). The novel small-sized flow-through fiber-optic ATR sensor with long optical sensing length was used for glucose level determination. The experimental results indicate that the noise-equivalent concentration of this laser measurement system is as low as 3.8 mg/dL, which is among the most precise glucose measurements using mid-infrared spectroscopy. The sensitivity, which is three times that of conventional Fourier transform infrared spectrometer, was acquired because of the higher laser power and higher spectral resolution. The best prediction of the glucose concentration in phosphate buffered saline solution was achieved using the five-variable partial least-squares model, yielding a root-mean-square error of prediction as small as 3.5 mg/dL. The high sensitivity, multiple tunable wavelengths and small fiber-based sensor with long optical sensing length make glucose determination possible in blood or interstitial fluid in vivo.

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

    PubMed Central

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

    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 (P<0.001). Method 1 was the most sensitive to these changes, followed by surface hardness change measurements and Method 2. This study suggests that ATR-FTIR spectroscopy is potentially advantageous over the microhardness test as a simple, non-destructive, sensitive technique for the quantification of enamel erosion. PMID:27025266

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

    PubMed

    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 (P<0.001). Method 1 was the most sensitive to these changes, followed by surface hardness change measurements and Method 2. This study suggests that ATR-FTIR spectroscopy is potentially advantageous over the microhardness test as a simple, non-destructive, sensitive technique for the quantification of enamel erosion.

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

    NASA Astrophysics Data System (ADS)

    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.

  3. Infrared reflectance spectra (2. 2-15. mu. m) of plagioclase feldspars

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Nash, D.B.; Salisbury, J.W.

    Laboratory results show that (1) the Christiansen frequency (CF) feature in mid-infrared reflectance spectra of powders can be used to accurately distinguish plagioclase composition, and (2) the wavelength position of the CF is not affected by vitrification of the plagioclase. Although the CF position does not distinguish glass from crystalline forms of plagioclase, other features (combination-tone, overtone, restrahlen bands) in the mid-IR spectra of plagioclase can be used for that purpose. These results have important implications for application of thermal emission spectroscopy to mapping the surface composition of regolith-covered planetary bodies like the Moon, Mars, and asteroids.

  4. Use of photoacoustic mid-infrared spectroscopy to characterize soil properties and soil organic matter stability

    NASA Astrophysics Data System (ADS)

    Peltre, Clement; Bruun, Sander; Du, Changwen; Stoumann Jensen, Lars

    2014-05-01

    The persistence of soil organic matter (SOM) is recognized as a major ecosystem property due to its key role in earth carbon cycling, soil quality and ecosystem services. SOM stability is typically studied using biological methods such as measuring CO2-C evolution from microbial decomposition of SOM during laboratory incubation or by physical or chemical fractionation methods, allowing the separation of a labile fraction of SOM. However these methods are time consuming and there is still a need for developing reliable techniques to characterize SOM stability, providing both quantitative measurements and qualitative information, in order to improve our understanding of the mechanisms controlling SOM persistence. Several spectroscopic techniques have been used to characterize and predict SOM stability, such as near infrared reflectance spectroscopy (NIRS) and diffuse reflectance mid-infrared spectroscopy (DRIFT). The latter allows a proper identification of spectral regions corresponding to vibrations of specific molecular or functional groups associated with SOM lability. However, reflectance spectroscopy for soil analyses raises some difficulties related to the low reflectance of soils, and to the high influence of particle size. In the last three decades, the progresses in microphone sensitivity dramatically increased the performance of photoacoustic Fourier transform mid-infrared spectroscopy (FTIR-PAS). This technique offers benefits over reflectance spectroscopy techniques, because particle size and the level of sample reflectance have little effect of on the PAS signal, since FTIR-PAS is a direct absorption technique. Despite its high potential for soil analysis, only a limited number of studies have so far applied FTIR-PAS for soil characterization and its potential for determining SOM degradability still needs to be investigated. The objective of this study was to assess the potential of FTIR-PAS for the characterization of SOM decomposability during

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

    PubMed

    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.

  6. Near infrared leaf reflectance modeling

    NASA Technical Reports Server (NTRS)

    Parrish, J. B.

    1985-01-01

    Near infrared leaf reflectance modeling using Fresnel's equation (Kumar and Silva, 1973) and Snell's Law successfully approximated the spectral curve for a 0.25-mm turgid oak leaf lying on a Halon background. Calculations were made for ten interfaces, air-wax, wax-cellulose, cellulose-water, cellulose-air, air-water, and their inverses. A water path of 0.5 mm yielded acceptable results, and it was found that assignment of more weight to those interfaces involving air versus water or cellulose, and less to those involving wax, decreased the standard deviation of the error for all wavelengths. Data suggest that the air-cell interface is not the only important contributor to the overall reflectance of a leaf. Results also argue against the assertion that the near infrared plateau is a function of cell structure within the leaf.

  7. Using reflectance spectroscopy to predict beef tenderness.

    PubMed

    Bowling, M B; Vote, D J; Belk, K E; Scanga, J A; Tatum, J D; Smith, G C

    2009-05-01

    A study was conducted to determine if reflectance measurements made in the near-infrared region of the spectrum were additive to reflectance measurements made in the visible region of the spectrum for predicting Warner-Bratzler shear force (WBSF) values. Eighty seven strip loins were collected following fabrication over 3d at a commercial beef processing facility from heifer carcasses with Slight or Traces marbling scores. Spectroscopic measurements were made at approximately 50h postmortem using a Hunter-Lab UltraScan. Subsequently, all strip loins were aged for 14d, cooked to an internal temperature of 70°C, and sheared to obtain WBSF values. Reflectance measurements obtained in the near-infrared region of the spectrum were correlated with WBSF values, however, these measurements were not additive to the predictive ability of reflectance measurements (R(2) values did not differ) made in the visible portion of the spectrum when the use of broad-band wavelength filters were simulated. It was therefore determined, that both the visible and near-infrared spectra measure reflectance and that both methods are acceptable methods of tenderness prediction.

  8. Simultaneous quantitative determination of benzene, toluene, and xylenes in water using mid-infrared evanescent field spectroscopy.

    PubMed

    Karlowatz, M; Kraft, M; Mizaikoff, B

    2004-05-01

    Attenuated total reflection mid-infrared spectroscopy is applied for simultaneous detection and quantification of the environmentally relevant analytes benzene, toluene, and the three xylene isomers. The analytes are enriched into a thin polymer membrane coated onto the surface of an internal reflection waveguide, which is exposed to the aqueous sample. Direct detection of analytes permeating into the polymer coating is performed by utilizing evanescent field spectroscopy in the fingerprint range (>10 microm) of the mid-infrared (MIR) spectrum (3-20 microm) without additional sample preparation. All investigated compounds are characterized by well-separated absorption features in the evaluated wavelength regime. Hence, data evaluation was performed by integration of the respective absorption peaks. Limits of detection lower than 20 ppb (v/v) for all xylene isomers, 45 ppb (v/v) for benzene, and 80 ppb (v/v) for toluene have been achieved. The straightforward experimental setup and the achieved detection limits for these environmentally relevant volatile organic compounds in the low-ppb concentration range reveal a substantial potential of MIR evanescent field sensing devices for on-line in situ environmental analysis.

  9. Nondestructive estimation of wood chemical composition of sections of radial wood strips by diffuse reflectance near infrared spectroscopy

    Treesearch

    P. David Jones; Laurence R. Schimleck; Gary F. Peter; Richard F. Daniels; Alexander Clark

    2006-01-01

    The use of calibrated near infrared (NIR) spectroscopy for predicting the chemical composition of Pirus taeda L. (loblolly pine) wood samples is investigated. Seventeen P. taeda radial strips, representing seven different sites were selected and NlR spectra were obtained from the radial longitudinal face of each strip. The spectra...

  10. A Quantitative Infrared Spectroscopy Experiment.

    ERIC Educational Resources Information Center

    Krahling, Mark D.; Eliason, Robert

    1985-01-01

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

  11. [Analysis of soil humus and components after 26 years' fertilization by infrared spectroscopy method].

    PubMed

    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.

  12. Estimating soil zinc concentrations using reflectance spectroscopy

    NASA Astrophysics Data System (ADS)

    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.

  13. Development of a neurofeedback protocol targeting the frontal pole using near-infrared spectroscopy.

    PubMed

    Kinoshita, Akihide; Takizawa, Ryu; Yahata, Noriaki; Homae, Fumitaka; Hashimoto, Ryuichiro; Sakakibara, Eisuke; Kawasaki, Shingo; Nishimura, Yukika; Koike, Shinsuke; Kasai, Kiyoto

    2016-11-01

    Neurofeedback has been studied with the aim of controlling cerebral activity. Near-infrared spectroscopy is a non-invasive neuroimaging technique used for measuring hemoglobin concentration changes in cortical surface areas with high temporal resolution. Thus, near-infrared spectroscopy may be useful for neurofeedback, which requires real-time feedback of repeated brain activation measurements. However, no study has specifically targeted neurofeedback, using near-infrared spectroscopy, in the frontal pole cortex. We developed an original near-infrared spectroscopy neurofeedback system targeting the frontal pole cortex. Over a single day of testing, each healthy participant (n = 24) received either correct or incorrect (Sham) feedback from near-infrared spectroscopy signals, based on a crossover design. Under correct feedback conditions, significant activation was observed in the frontal pole cortex (P = 0.000073). Additionally, self-evaluation of control and metacognitive beliefs were associated with near-infrared spectroscopy signals (P = 0.006). The neurofeedback system developed in this study might be useful for developing control of frontal pole cortex activation. © 2016 The Authors. Psychiatry and Clinical Neurosciences © 2016 Japanese Society of Psychiatry and Neurology.

  14. Study of the oxidation of uranium by external and diffuse reflectance FTIR spectroscopy using remote-sensing and evacuable cell techniques

    NASA Astrophysics Data System (ADS)

    Powell, G. L.; Dobbins, A.; Cristy, S. S.; Cliff, T. L.; Meyer, H. M., III; Lucania, J.; Milosevic, Milan

    1994-01-01

    This report describes the application of reflectance FTIR spectroscopy to the measurement of the oxidation rate of uranium by environmental gases near room temperature. It also describes very efficient evacuable cells designed for 75 degree(s) external reflectance with polarized light and for diffuse reflectance using mid-infrared FTIR spectroscopy. These cells, along with functionally similar remote sensing accessories, have been applied to the study of the oxidation of uranium metal in air, oxygen, and water vapor by precisely measuring the 575 cm-1 band of UO2 and other properties of the corrosion film such as absorbed water and reflective losses caused by film degradation related to pitting or nucleation phenomena.

  15. Application of Diffuse Reflectance FT-IR Spectroscopy for the Surface Study of Kevlar Fibers

    NASA Astrophysics Data System (ADS)

    Chatzi, E. G.; Ishida, H.; Koenig, J. L.

    1985-12-01

    The surfaces of Kevlar-49 aramid fibers, being used in high-performance composite materials, have been characterized by diffuse reflectance Fourier transform infrared (FT-IR) spectroscopy. Enhancement of the surface selectivity of the technique has been achieved using KBr overlayers. The water absorbed by both the skin and the core of the fibers has been characterized by using this technique and the accessibility of the fiber functional groups has been evaluated.

  16. Thermal infrared near-field spectroscopy.

    PubMed

    Jones, Andrew C; Raschke, Markus B

    2012-03-14

    Despite the seminal contributions of Kirchhoff and Planck describing far-field thermal emission, fundamentally distinct spectral characteristics of the electromagnetic thermal near-field have been predicted. However, due to their evanescent nature their direct experimental characterization has remained elusive. Combining scattering scanning near-field optical microscopy with Fourier-transform spectroscopy using a heated atomic force microscope tip as both a local thermal source and scattering probe, we spectroscopically characterize the thermal near-field in the mid-infrared. We observe the spectrally distinct and orders of magnitude enhanced resonant spectral near-field energy density associated with vibrational, phonon, and phonon-polariton modes. We describe this behavior and the associated distinct on- and off-resonance nanoscale field localization with model calculations of the near-field electromagnetic local density of states. Our results provide a basis for intrinsic and extrinsic resonant manipulation of optical forces, control of nanoscale radiative heat transfer with optical antennas, and use of this new technique of thermal infrared near-field spectroscopy for broadband chemical nanospectroscopy. © 2012 American Chemical Society

  17. Far Infrared spectroscopy of proteinogenic and other less common amino acids

    NASA Astrophysics Data System (ADS)

    Iglesias-Groth, S.; Cataldo, F.

    2018-05-01

    Far infrared spectroscopy is a powerful tool complementing the potential of mid infrared spectroscopy for the search and identification of organic molecules in space. The far infrared spectra of a total of 29 amino acids are reported in this study. In addition to the spectra of 20 common proteinogenic amino acids, spectra of a selection of 9 non-proteinogenic amino acids are also reported, including the 2-aminoisobutyric acid or α-aminoisobutyric acid which, with glycine, it is one of the most abundant amino acids found in meteorites. The present database of 29 far infrared spectra may serve as reference in the search for amino acids in space environments, given the new apportunities that JWST offers for mid and far IR spectroscopy.

  18. Near-infrared reflectance spectroscopy predicts protein, starch, and seed weight in intact seeds of common bean ( Phaseolus vulgaris L.).

    PubMed

    Hacisalihoglu, Gokhan; Larbi, Bismark; Settles, A Mark

    2010-01-27

    The objective of this study was to explore the potential of near-infrared reflectance (NIR) spectroscopy to determine individual seed composition in common bean ( Phaseolus vulgaris L.). NIR spectra and analytical measurements of seed weight, protein, and starch were collected from 267 individual bean seeds representing 91 diverse genotypes. Partial least-squares (PLS) regression models were developed with 61 bean accessions randomly assigned to a calibration data set and 30 accessions assigned to an external validation set. Protein gave the most accurate PLS regression, with the external validation set having a standard error of prediction (SEP) = 1.6%. PLS regressions for seed weight and starch had sufficient accuracy for seed sorting applications, with SEP = 41.2 mg and 4.9%, respectively. Seed color had a clear effect on the NIR spectra, with black beans having a distinct spectral type. Seed coat color did not impact the accuracy of PLS predictions. This research demonstrates that NIR is a promising technique for simultaneous sorting of multiple seed traits in single bean seeds with no sample preparation.

  19. Advantages of infrared transflection micro spectroscopy and paraffin-embedded sample preparation for biological studies

    NASA Astrophysics Data System (ADS)

    Yao, Jie; Li, Qian; Zhou, Bo; Wang, Dan; Wu, Rie

    2018-04-01

    Fourier-Transform Infrared micro-spectroscopy is an excellent method for biological analyses. In this paper, series metal coating films on ITO glass were prepared by the electrochemical method and the different thicknesses of paraffin embedding rat's brain tissue on the substrates were studied by IR micro-spetroscopy in attenuated total reflection (ATR) mode and transflection mode respectively. The Co-Ni-Cu alloy coating film with low cost is good reflection substrates for the IR analysis. The infrared microscopic transflection mode needs not to touch the sample at all and can get the IR spectra with higher signal to noise ratios. The Paraffin-embedding method allows tissues to be stored for a long time for re-analysis to ensure the traceability of the sample. Also it isolates the sample from the metal and avoids the interaction of biological tissue with the metals. The best thickness of the tissues is 4 μm.

  20. Infrared Spectroscopy of Hydrogen in Fullerite and MOF-5 Hosts

    NASA Astrophysics Data System (ADS)

    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)

  1. [Near infrared spectroscopy system structure with MOEMS scanning mirror array].

    PubMed

    Luo, Biao; Wen, Zhi-Yu; Wen, Zhong-Quan; Chen, Li; Qian, Rong-Rong

    2011-11-01

    A method which uses MOEMS mirror array optical structure to reduce the high cost of infrared spectrometer is given in the present paper. This method resolved the problem that MOEMS mirror array can not be used in simple infrared spectrometer because the problem of imaging irregularity in infrared spectroscopy and a new structure for spectral imaging was designed. According to the requirements of imaging spot, this method used optical design software ZEMAX and standard-specific aberrations of the optimization algorithm, designed and optimized the optical structure. It works from 900 to 1 400 nm. The results of design analysis showed that with the light source slit width of 50 microm, the spectrophotometric system is superior to the theoretical resolution of 6 nm, and the size of the available spot is 0.042 mm x 0.08 mm. Verification examples show that the design meets the requirements of the imaging regularity, and can be used for MOEMS mirror reflectance scan. And it was also verified that the use of a new MOEMS mirror array spectrometer model is feasible. Finally, analyze the relationship between the location of the detector and the maximum deflection angle of micro-mirror was analyzed.

  2. In Situ Nondestructive Analysis of Kalanchoe pinnata Leaf Surface Structure by Polarization-Modulation Infrared Reflection-Absorption Spectroscopy.

    PubMed

    Hama, Tetsuya; Kouchi, Akira; Watanabe, Naoki; Enami, Shinichi; Shimoaka, Takafumi; Hasegawa, Takeshi

    2017-12-14

    The outermost surface of the leaves of land plants is covered with a lipid membrane called the cuticle that protects against various stress factors. Probing the molecular-level structure of the intact cuticle is highly desirable for understanding its multifunctional properties. We report the in situ characterization of the surface structure of Kalanchoe pinnata leaves using polarization-modulation infrared reflection-absorption spectroscopy (PM-IRRAS). Without sample pretreatment, PM-IRRAS measures the IR spectra of the leaf cuticle of a potted K. pinnata plant. The peak position of the CH 2 -related modes shows that the cuticular waxes on the leaf surface are mainly crystalline, and the alkyl chains are highly packed in an all-trans zigzag conformation. The surface selection rule of PM-IRRAS revealed the average orientation of the cuticular molecules, as indicated by the positive and negative signals of the IR peaks. This unique property of PM-IRRAS revealed that the alkyl chains of the waxes and the main chains of polysaccharides are oriented almost perpendicular to the leaf surface. The nondestructive, background-free, and environmental gas-free nature of PM-IRRAS allows the structure and chemistry of the leaf cuticle to be studied directly in its native environment.

  3. Nanoscale infrared spectroscopy as a non-destructive probe of extraterrestrial samples.

    PubMed

    Dominguez, Gerardo; Mcleod, A S; Gainsforth, Zack; Kelly, P; Bechtel, Hans A; Keilmann, Fritz; Westphal, Andrew; Thiemens, Mark; Basov, D N

    2014-12-09

    Advances in the spatial resolution of modern analytical techniques have tremendously augmented the scientific insight gained from the analysis of natural samples. Yet, while techniques for the elemental and structural characterization of samples have achieved sub-nanometre spatial resolution, infrared spectral mapping of geochemical samples at vibrational 'fingerprint' wavelengths has remained restricted to spatial scales >10 μm. Nevertheless, infrared spectroscopy remains an invaluable contactless probe of chemical structure, details of which offer clues to the formation history of minerals. Here we report on the successful implementation of infrared near-field imaging, spectroscopy and analysis techniques capable of sub-micron scale mineral identification within natural samples, including a chondrule from the Murchison meteorite and a cometary dust grain (Iris) from NASA's Stardust mission. Complementary to scanning electron microscopy, energy-dispersive X-ray spectroscopy and transmission electron microscopy probes, this work evidences a similarity between chondritic and cometary materials, and inaugurates a new era of infrared nano-spectroscopy applied to small and invaluable extraterrestrial samples.

  4. Mid-infrared spectroscopy in skin cancer cell type identification

    NASA Astrophysics Data System (ADS)

    Kastl, Lena; Kemper, Björn; Lloyd, Gavin R.; Nallala, Jayakrupakar; Stone, Nick; Naranjo, Valery; Penaranda, Francisco; Schnekenburger, Jürgen

    2017-07-01

    Mid infrared spectroscopy samples were developed for the analysis of skin tumor cell types and three dimensional tissue phantoms towards the application of midIR spectroscopy for fast and reliable skin cancer diagnostics.

  5. Nanomaterial-Based Plasmon-Enhanced Infrared Spectroscopy.

    PubMed

    Yang, Xiaoxia; Sun, Zhipei; Low, Tony; Hu, Hai; Guo, Xiangdong; García de Abajo, F Javier; Avouris, Phaedon; Dai, Qing

    2018-05-01

    Surface-enhanced infrared absorption (SEIRA) has attracted increasing attention due to the potential of infrared spectroscopy in applications such as molecular trace sensing of solids, polymers, and proteins, specifically fueled by recent substantial developments in infrared plasmonic materials and engineered nanostructures. Here, the significant progress achieved in the past decades is reviewed, along with the current state of the art of SEIRA. In particular, the plasmonic properties of a variety of nanomaterials are discussed (e.g., metals, semiconductors, and graphene) along with their use in the design of efficient SEIRA configurations. To conclude, perspectives on potential applications, including single-molecule detection and in vivo bioassays, are presented. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. An Overview of the Evolution of Infrared Spectroscopy Applied to Bacterial Typing.

    PubMed

    Quintelas, Cristina; Ferreira, Eugénio C; Lopes, João A; Sousa, Clara

    2018-01-01

    The sustained emergence of new declared bacterial species makes typing a continuous challenge for microbiologists. Molecular biology techniques have a very significant role in the context of bacterial typing, but they are often very laborious, time consuming, and eventually fail when dealing with very closely related species. Spectroscopic-based techniques appear in some situations as a viable alternative to molecular methods with advantages in terms of analysis time and cost. Infrared and mass spectrometry are among the most exploited techniques in this context: particularly, infrared spectroscopy emerged as a very promising method with multiple reported successful applications. This article presents a systematic review on infrared spectroscopy applications for bacterial typing, highlighting fundamental aspects of infrared spectroscopy, a detailed literature review (covering different taxonomic levels and bacterial species), advantages, and limitations of the technique over molecular biology methods and a comparison with other competing spectroscopic techniques such as MALDI-TOF MS, Raman, and intrinsic fluorescence. Infrared spectroscopy possesses a high potential for bacterial typing at distinct taxonomic levels and worthy of further developments and systematization. The development of databases appears fundamental toward the establishment of infrared spectroscopy as a viable method for bacterial typing. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Laser Infrared Desorption Spectroscopy to Detect Complex Organic Molecules on Icy Planetary Surfaces

    NASA Technical Reports Server (NTRS)

    Sollit, Luke S.; Beegle, Luther W.

    2008-01-01

    Laser Desorption-Infrared Spectroscopy (LD-IR) uses an IR laser pulse to desorb surface materials while a spectrometer measures the emission spectrum of the desorbed materials (Figure 1). In this example, laser desorption operates by having the incident laser energy absorbed by near surface material (10 microns in depth). This desorption produces a plume that exists in an excited state at elevated temperatures. A natural analog for this phenomenon can be observed when comets approach the sun and become active and individual molecular emission spectra can be observed in the IR [1,2,3,4,5]. When this occurs in comets, the same species that initially emit radiation down to the ground state are free to absorb it, reducing the amount of detectable emission features. The nature of our technique results in absorption not occurring, because the laser pulse could easily be moved away form the initial desorption plume, and still have better spatial resolution then reflectance spectroscopy. In reflectance spectroscopy, trace components have a relatively weak signal when compared to the entire active nature of the surface. With LDIR, the emission spectrum is used to identify and analyze surface materials.

  8. Fully reflective deep ultraviolet to near infrared spectrometer and entrance optics for resonance Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Schulz, B.; Bäckström, J.; Budelmann, D.; Maeser, R.; Rübhausen, M.; Klein, M. V.; Schoeffel, E.; Mihill, A.; Yoon, S.

    2005-07-01

    We present the design and performance of a new triple-grating deep ultraviolet to near-infrared spectrometer. The system is fully achromatic due to the use of reflective optics. The minimization of image aberrations by using on- and off- axis parabolic mirrors as well as elliptical mirrors yields a strong stray light rejection with high resolution over a wavelength range between 165 and 1000nm. The Raman signal is collected with a reflective entrance objective with a numerical aperture of 0.5, featuring a Cassegrain-type design. Resonance Raman studies on semiconductors and on correlated compounds, such as LaMnO3, highlight the performance of this instrument, and show diverse resonance effects between 1.96 and 5.4eV.

  9. High resolution spectroscopy in the microwave and far infrared

    NASA Technical Reports Server (NTRS)

    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.

  10. Infrared Photodissociation Spectroscopy of Metal Ion -WATER Complexes

    NASA Astrophysics Data System (ADS)

    Bandyopadhyay, B.; Carnegie, P. D.; Duncan, M. A.

    2011-06-01

    Metal ion-water complexes are produced in a supersonic expansion cluster source via laser vaporization technique. Infrared photodissociation spectroscopy has been performed in the O-H stretch region. DFT calculations have also been carried out to obtain the structures and vibrational frequencies. Infrared spectra show partially resolved rotational structures which will be analyzed.

  11. Infrared reflectance spectroscopy of MgAl2O4 nanoparticles substituted by K+ ions

    NASA Astrophysics Data System (ADS)

    Ahmad, Javed; Qadeer Awan, M.; Yasmin, Roomana; Sabir, Maria; Anwar, Shafiq; Ehsan Mazhar, M.; Hamad Bukhari, Syed

    2018-03-01

    The infrared reflectivity spectra for potassium-doped polycrystalline magnesium aluminates Mg1-xKxAl2O4 (x=0, 0.25, 0.50, 0.75, 1) are measured in the frequency range between 10-15, 500 cm-1 using FTIR spectrometer at room-temperature. Four optical phonon modes are observed in measured spectra, which are fitted by Lorentz oscillator model for semiconducting behavior and Lorentz-Drude model for metallic behavior. Moreover, optical parameters are also determined for these modes which may attribute to spinel structure for samples Mg1-xKxAl2O4, their reflectivity spectra shows a typical semiconducting nature. To study ionicity and effect of polarization, Born and Szigeti effective charges are calculated from longitudinal optical and transverse optical (LO-TO) splitting of modes for all samples. Optical bandgap has been estimated through optical conductivity (σ(ω)) and found to be x dependent.

  12. Application of supercontinuum radiation for mid-infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Kilgus, Jakob; Müller, Petra; Moselund, Peter M.; Brandstetter, Markus

    2016-04-01

    The emergence of new laser-based mid-infrared (MIR) sources, such as quantum cascade lasers (QCL), led to substantial developments in the field of MIR spectroscopy in the last decade. Recently, also MIR supercontinuum (SC) sources became available. They combine broadband spectral emission known from thermal sources emission with coherent properties known from laser sources like QCLs. Nevertheless, while the latter already find practical application in the field of optical sensing, SC sources have yet to prove their applicability. In this contribution we present the development, characterization and application of a measurement concept consisting of a fiber-coupled broadband MIR SC source (1.75 μm-4.2 μm, 75 mW optical power) and a fully-integrated MOEMS-based Fabry-Pérot microspectrometer (FPMS) for MIR spectroscopy. The main hindrance for the use of SC sources in spectroscopy so far, are the significant pulse-to-pulse fluctuations arising from the non-linear nature of the SC generation process. We show to what extent spectral averaging makes sense and evaluate the noise performance. By combining a SC source and a FPMS it was possible to significantly reduce noise in spectral, time and polarization domain, resulting in a set-up suitable for MIR spectroscopy. The performance of the set-up was characterized both in transmission and reflection geometry. Low-noise absorption spectra of oils, polymers and aqueous solutions of acetic acid were acquired . Furthermore, time-resolved measurements of the curing process of ethyl-2-cyanoacrylate and results of the chemical mapping of a painted metal surface are reported. The obtained results prove the concept of SC-FPMS promising for MIR spectroscopy, characterized by its simplicity and versatility.

  13. IR Cards: Inquiry-Based Introduction to Infrared Spectroscopy

    ERIC Educational Resources Information Center

    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…

  14. Variable Temperature Infrared Spectroscopy Investigations of Benzoic Acid Desorption from Sodium and Calcium Montmorillonite Clays.

    PubMed

    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.

  15. In vitro glucose measurement using tunable mid-infrared laser spectroscopy combined with fiber-optic sensor

    PubMed Central

    Yu, Songlin; Li, Dachao; Chong, Hao; Sun, Changyue; Yu, Haixia; Xu, Kexin

    2013-01-01

    Because mid-infrared (mid-IR) spectroscopy is not a promising method to noninvasively measure glucose in vivo, a method for minimally invasive high-precision glucose determination in vivo by mid-IR laser spectroscopy combined with a tunable laser source and small fiber-optic attenuated total reflection (ATR) sensor is introduced. The potential of this method was evaluated in vitro. This research presents a mid-infrared tunable laser with a broad emission spectrum band of 9.19 to 9.77μm(1024~1088 cm−1) and proposes a method to control and stabilize the laser emission wavelength and power. Moreover, several fiber-optic ATR sensors were fabricated and investigated to determine glucose in combination with the tunable laser source, and the effective sensing optical length of these sensors was determined for the first time. In addition, the sensitivity of this system was four times that of a Fourier transform infrared (FT-IR) spectrometer. The noise-equivalent concentration (NEC) of this laser measurement system was as low as 3.8 mg/dL, which is among the most precise glucose measurements using mid-infrared spectroscopy. Furthermore, a partial least-squares regression and Clarke error grid were used to quantify the predictability and evaluate the prediction accuracy of glucose concentration in the range of 5 to 500 mg/dL (physiologically relevant range: 30~400 mg/dL). The experimental results were clinically acceptable. The high sensitivity, tunable laser source, low NEC and small fiber-optic ATR sensor demonstrate an encouraging step in the work towards precisely monitoring glucose levels in vivo. PMID:24466493

  16. Polarized Infrared Reflectance Studies of Quaternary In0.04Al0.06Ga0.90N

    NASA Astrophysics Data System (ADS)

    Bakhori, S. K. Mohd; Lee, S. C.; Ahmad, M. A.; Ng, S. S.; Hassan, H. Abu

    2010-07-01

    Group III-nitride has re-gained considerable interest recently as wide direct band gap semiconductor materials for opto-electronic and high power devices. The quaternary InAlGaN have great flexibility in tailoring their band gap profile while maintaining their lattice-matching and structural integrity. In this study, we report for the first time the polarized infrared (IR) reflectance studies of quaternary In0.04Al0.06Ga0.90N by using Fourier transform infrared spectroscopy of Perkin-Elmer. The quaternary In0.04Al0.06Ga0.90N epilayers was grown on sapphire by molecular beam epitaxy. The polarized IR reflectance spectra obtained at incident angle of 15° were then compared with modeling spectrum of damped harmonic oscillator. Through this study, the transverse and longitudinal optical phonon modes of quaternary In0.04Al0.06Ga0.90N epilayers were obtained.

  17. Infrared reflectance spectra (4-12 micron) of lunar samples

    NASA Technical Reports Server (NTRS)

    Nash, Douglas B.

    1991-01-01

    Presented here are infrared reflectance spectra of a typical set of Apollo samples to illustrate spectral character in the mid-infrared (4 to 12 microns) of lunar materials and how the spectra varies among three main forms: soil, breccia, and igneous rocks. Reflectance data, to a close approximation, are the inverse of emission spectra; thus, for a given material the spectral reflectance (R) at any given wavelength is related to emission (E) by 1 - R equals E. Therefore, one can use reflectance spectra of lunar samples to predict how emission spectra of material on the lunar surface will appear to spectrometers on orbiting spacecraft or earthbound telescopes. Spectra were measured in the lab in dry air using a Fourier Transform Infrared spectrometer. Shown here is only the key portion (4 to 12 microns) of each spectrum relating to the principal spectral emission region for sunlit lunar materials and to where the most diagnostic spectral features occur.

  18. Hybrid metasurfaces for microwave reflection and infrared emission reduction.

    PubMed

    Pang, Yongqiang; Li, Yongfeng; Yan, Mingbao; Liu, Dongqing; Wang, Jiafu; Xu, Zhuo; Qu, Shaobo

    2018-04-30

    Controlling of electromagnetic wave radiation is of great importance in many fields. In this work, a hybrid metasurface (HMS) is designed to simultaneously reduce the microwave reflection and the infrared emission. The HMS is composed of the metal/dielectric/metal/dielectric/metal configuration. The reflection reduction at microwave frequencies mainly results from the phase cancellation technique, while the infrared emission reduction is due to the reflection of the metal with a high filling ration in the top layer. It has been analytically indicated that reflection reduction with an efficiency larger than 10 dB can be achieved in the frequency band of 8.2-18 GHz, and this has been well verified by the simulated and experimental results. Meanwhile, the designed HMS displays a low emission performance in the infrared band, with the emissivity less than 0.27 from 3 to 14 μm. It is believed that our proposal may find the application of multispectral stealth technology.

  19. 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.

    PubMed

    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.

  20. A comparison of two laboratories for the measurement of wood dust using button sampler and diffuse reflection infrared Fourier-transform spectroscopy (DRIFTS).

    PubMed

    Chirila, Madalina M; Sarkisian, Khachatur; Andrew, Michael E; Kwon, Cheol-Woong; Rando, Roy J; Harper, Martin

    2015-04-01

    The current measurement method for occupational exposure to wood dust is by gravimetric analysis and is thus non-specific. In this work, diffuse reflection infrared Fourier transform spectroscopy (DRIFTS) for the analysis of only the wood component of dust was further evaluated by analysis of the same samples between two laboratories. Field samples were collected from six wood product factories using 25-mm glass fiber filters with the Button aerosol sampler. Gravimetric mass was determined in one laboratory by weighing the filters before and after aerosol collection. Diffuse reflection mid-infrared spectra were obtained from the wood dust on the filter which is placed on a motorized stage inside the spectrometer. The metric used for the DRIFTS analysis was the intensity of the carbonyl band in cellulose and hemicellulose at ~1735 cm(-1). Calibration curves were constructed separately in both laboratories using the same sets of prepared filters from the inhalable sampling fraction of red oak, southern yellow pine, and western red cedar in the range of 0.125-4 mg of wood dust. Using the same procedure in both laboratories to build the calibration curve and analyze the field samples, 62.3% of the samples measured within 25% of the average result with a mean difference between the laboratories of 18.5%. Some observations are included as to how the calibration and analysis can be improved. In particular, determining the wood type on each sample to allow matching to the most appropriate calibration increases the apparent proportion of wood dust in the sample and this likely provides more realistic DRIFTS results. Published by Oxford University Press on behalf of the British Occupational Hygiene Society 2014.

  1. Infrared and infrared emission spectroscopy of gallium oxide alpha-GaO(OH) nanostructures.

    PubMed

    Yang, Jing Jeanne; Zhao, Yanyan; Frost, Ray L

    2009-10-01

    Infrared spectroscopy has been used to study nano- to micro-sized gallium oxyhydroxide alpha-GaO(OH), prepared using a low temperature hydrothermal route. Rod-like alpha-GaO(OH) crystals with average length of approximately 2.5 microm and width of 1.5 microm were prepared when the initial molar ratio of Ga to OH was 1:3. beta-Ga(2)O(3) nano and micro-rods were prepared through the calcination of alpha-GaO(OH). The initial morphology of alpha-GaO(OH) is retained in the beta-Ga(2)O(3) nanorods. The combination of infrared and infrared emission spectroscopy complimented with dynamic thermal analysis were used to characterise the alpha-GaO(OH) nanotubes and the formation of beta-Ga(2)O(3) nanorods. Bands at around 2903 and 2836 cm(-1) are assigned to the -OH stretching vibration of alpha-GaO(OH) nanorods. Infrared bands at around 952 and 1026 cm(-1) are assigned to the Ga-OH deformation modes of alpha-GaO(OH). A significant number of bands are observed in the 620-725 cm(-1) region and are assigned to GaO stretching vibrations.

  2. Combined theory of reflectance and emittance spectroscopy

    NASA Technical Reports Server (NTRS)

    Hapke, Bruce

    1995-01-01

    The theory in which either or both reflected sunlight and thermally emitted radiation contribute to the power received by a detector viewing a particulate medium, such as a powder in the laboratory or a planetary regolith, is considered theoretically. This theory is of considerable interest for the interpretation of data from field or spacecraft instruments that are sensitive to the near-infrared region of the spectrum, such as NIMS (near-infrared mapping spectrometer) and VIMS (visual and infrared mapping spectrometer), as well as thermal infrared detectors.

  3. Identification of Uranium Minerals in Natural U-Bearing Rocks Using Infrared Reflectance Spectroscopy.

    PubMed

    Beiswenger, Toya N; Gallagher, Neal B; Myers, Tanya L; Szecsody, James E; Tonkyn, Russell G; Su, Yin-Fong; Sweet, Lucas E; Lewallen, Tricia A; Johnson, Timothy J

    2018-02-01

    The identification of minerals, including uranium-bearing species, is often a labor-intensive process using X-ray diffraction (XRD), fluorescence, or other solid-phase or wet chemical techniques. While handheld XRD and fluorescence instruments can aid in field applications, handheld infrared (IR) reflectance spectrometers can now also be used in industrial or field environments, with rapid, nondestructive identification possible via analysis of the solid's reflectance spectrum providing information not found in other techniques. In this paper, we report the use of laboratory methods that measure the IR hemispherical reflectance of solids using an integrating sphere and have applied it to the identification of mineral mixtures (i.e., rocks), with widely varying percentages of uranium mineral content. We then apply classical least squares (CLS) and multivariate curve resolution (MCR) methods to better discriminate the minerals (along with two pure uranium chemicals U 3 O 8 and UO 2 ) against many common natural and anthropogenic background materials (e.g., silica sand, asphalt, calcite, K-feldspar) with good success. Ground truth as to mineral content was attained primarily by XRD. Identification is facile and specific, both for samples that are pure or are partially composed of uranium (e.g., boltwoodite, tyuyamunite, etc.) or non-uranium minerals. The characteristic IR bands generate unique (or class-specific) bands, typically arising from similar chemical moieties or functional groups in the minerals: uranyls, phosphates, silicates, etc. In some cases, the chemical groups that provide spectral discrimination in the longwave IR reflectance by generating upward-going (reststrahlen) bands can provide discrimination in the midwave and shortwave IR via downward-going absorption features, i.e., weaker overtone or combination bands arising from the same chemical moieties.

  4. Enhanced Vibrational Spectroscopies as Tools for Small Molecule Biosensing

    PubMed Central

    Boujday, Souhir; Lamy de la Chapelle, Marc; Srajer, Johannes; Knoll, Wolfgang

    2015-01-01

    In this short summary we summarize some of the latest developments in vibrational spectroscopic tools applied for the sensing of (small) molecules and biomolecules in a label-free mode of operation. We first introduce various concepts for the enhancement of InfraRed spectroscopic techniques, including the principles of Attenuated Total Reflection InfraRed (ATR-IR), (phase-modulated) InfraRed Reflection Absorption Spectroscopy (IRRAS/PM-IRRAS), and Surface Enhanced Infrared Reflection Absorption Spectroscopy (SEIRAS). Particular attention is put on the use of novel nanostructured substrates that allow for the excitation of propagating and localized surface plasmon modes aimed at operating additional enhancement mechanisms. This is then be complemented by the description of the latest development in Surface- and Tip-Enhanced Raman Spectroscopies, again with an emphasis on the detection of small molecules or bioanalytes. PMID:26343666

  5. Quality assessment of tomato landraces and virus-resistant breeding lines: quick estimation by near infrared reflectance spectroscopy.

    PubMed

    García-Martínez, Santiago; Gálvez-Sola, Luis N; Alonso, Arantxa; Agulló, Enrique; Rubio, Fernando; Ruiz, Juan J; Moral, Raúl

    2012-04-01

    Several tomato landraces are very popular in south-eastern Spain for their organoleptic fruit quality, but these cultivars are highly susceptible to several viruses. A breeding programme is being carried out for the introduction of virus resistances into these landraces. In the last steps of our breeding programme a high number of breeding lines must be evaluated for agronomic and organoleptic quality parameters. Near infrared reflectance spectroscopy (NIRS) technology shows considerable promise and is ideally suited to the requirements of breeders. Significant differences between a set of 35 tomato breeding lines, seven landraces and one commercial hybrid were observed for quality and mineral content parameters, suggesting that there are considerable levels of genetic diversity between the cultivar groups studied. Using NIRS on dry samples of tomato constitutes a feasible technique to estimate the content of several minerals (C, N, P, K, Ca, Na, Mn, Mg and Cu) according to the coefficient of determination for calibration (R(2) > 0.90). NIRS estimations of soluble solids content and titratable acidity obtained were considered useful only for general screening purposes. NIRS technology may be a useful tool in the selection of lines coming out of tomato breeding programs, allowing a quick estimation of mineral content. However, the estimation of soluble solids content and titratable acidity by NIRS must be improved. Copyright © 2011 Society of Chemical Industry.

  6. Infrared reflective coatings for building and automobile glass windows for heat protection

    NASA Astrophysics Data System (ADS)

    Butt, M. A.; Fomchenkov, S. A.; Kazanskiy, N. L.; Ullah, A.; Ali, R. Z.; Habib, M.

    2017-04-01

    Sunlight can be used a source of light in buildings and automobiles, however infrared wavelengths in sunlight result in heating. In this work, Infrared Reflective Coatings are designed using thin films to transmit visible wavelengths 400 700 nm while reflecting infrared wavelengths above 700 nm. Three different design approaches have been used, namely single layer of metal, sandwich structure and multilayer design. Four metals (Ag, Au, Al and Cu) and two dielectrics (TiO2 and SiO2) are used in this study. Designs with Ag show maximum reflection of Infrared wavelengths in all designs. Sandwich structures of TiO2-Ag-TiO2 on substrate with 22 nm of thickness for each layer show the maximum transmission of 87% in the visible region and maximum reflection of Infrared wavelengths.

  7. Broadband near-field infrared spectroscopy with a high temperature plasma light source.

    PubMed

    Lahneman, D J; Huffman, T J; Xu, Peng; Wang, S L; Grogan, T; Qazilbash, M M

    2017-08-21

    Scattering-type scanning near-field optical microscopy (S-SNOM) has enormous potential as a spectroscopy tool in the infrared spectral range where it can probe phonon resonances and carrier dynamics at the nanometer lengths scales. However, its applicability is limited by the lack of practical and affordable table-top light sources emitting intense broadband infrared radiation in the 100 cm -1 to 2,500 cm -1 spectral range. This paper introduces a high temperature plasma light source that is both ultra-broadband and has much more radiant power in the infrared spectral range than conventional, table-top thermal light sources such as the globar. We implement this plasma lamp in our near-field optical spectroscopy set up and demonstrate its capability as a broadband infrared nano-spectroscopy light source by obtaining near-field infrared amplitude and phase spectra of the phonon resonances of SiO 2 and SrTiO 3 .

  8. Reflectance spectroscopy of ferric sulfate-bearing montmorillonites as Mars soil analog materials

    NASA Technical Reports Server (NTRS)

    Bishop, J. L.; Pieters, C. M.; Burns, R. G.; Edwards, J. O.; Mancinelli, R. L.; Froschl, H.

    1995-01-01

    Spectroscopic analyses have shown that smectites enhanced in the laboratory with additional ferric species exhibit important similarities to those of the soils on Mars. Ferrihydrite in these chemically treated smectites has features in the visible to near-infrared region that resemble the energies and band strengths of features in reflectance spectra observed for several bright regions on Mars. New samples have been prepared with sulfate as well, because S was found by Viking to be a major component in the surface material on Mars. A suite of ferrihydrite-bearing and ferric sulfate-bearing montmorillonites, prepared with variable Fe3+ and S concentrations and variable pH conditions, has been analyzed using reflectance spectroscopy in the visible and infrared regions, Mossbauer spectroscopy at room temperature and 4 K, differential thermal analysis, and X-ray diffraction. These analyses support the formation of ferrihydrite of variable crystallinity in the ferrihydrite-bearing montmorillonites and a combination of schwertmannite and ferrihydrite in the ferric sulfate-bearing montmorillonites. Small quantities of poorly crystalline or nanophase forms of other ferric materials may also be present in these samples. The chemical formation conditions of the ferrihydrite-bearing and ferric sulfate-bearing montmorillonites influence the character of the low temperature Mossbauer sextets and the visible reflectance spectra. An absorption minimum is observed at 0.88-0.89 micrometers in spectra of the ferric sulfate-bearing samples, and at 0.89-0.92 micrometers in spectra of the ferrihydrate-bearing montmorillonites. Mossbauer spectra of the ferric sulfate-bearing montmorillonites indicate variable concentrations of ferrihydrite and schwertmannite in the interlaminar spaces and along grain surfaces. Dehydration under reduced atmospheric pressure conditions induces a greater effect on the adsorbed and interlayer water in ferrihydrite-bearing montmorillonite than on the water

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

    PubMed Central

    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

  10. Mid-Infrared Spectroscopy Platform Based on GaAs/AlGaAs Thin-Film Waveguides and Quantum Cascade Lasers.

    PubMed

    Sieger, Markus; Haas, Julian; Jetter, Michael; Michler, Peter; Godejohann, Matthias; Mizaikoff, Boris

    2016-03-01

    The performance and versatility of GaAs/AlGaAs thin-film waveguide technology in combination with quantum cascade lasers for mid-infrared spectroscopy in comparison to conventional FTIR spectroscopy is presented. Infrared radiation is provided by a quantum cascade laser (QCL) spectrometer comprising four tunable QCLs providing a wavelength range of 5-11 μm (1925-885 cm(-1)) within a single collimated beam. Epitaxially grown GaAs slab waveguides serve as optical transducer for tailored evanescent field absorption analysis. A modular waveguide mounting accessory specifically designed for on-chip thin-film GaAs waveguides is presented serving as a flexible analytical platform in lieu of conventional attenuated total reflection (ATR) crystals uniquely facilitating macroscopic handling and alignment of such microscopic waveguide structures in real-world application scenarios.

  11. Citrus species and hybrids depicted by near- and mid-infrared spectroscopy.

    PubMed

    Páscoa, Ricardo Nmj; Moreira, Silvana; Lopes, João A; Sousa, Clara

    2018-01-31

    Citrus trees are among the most cultivated plants in the world, with a high economic impact. The wide sexual compatibility among relatives gave rise to a large number of hybrids that are difficult to discriminate. This work sought to explore the ability of infrared spectroscopy to discriminate among Citrus species and/or hybrids and to contribute to the elucidation of its relatedness. Adult leaves of 18 distinct Citrus plants were included in this work. Near- and mid-infrared (NIR and FTIR) spectra were acquired from leaves after harvesting and a drying period of 1 month. Spectra were modelled by principal component analysis and partial least squares discriminant analysis. Both techniques revealed a high discrimination potential (78.5-95.9%), being the best results achieved with NIR spectroscopy and air-dried leaves (95.9%). Infrared spectroscopy was able to successfully discriminate several Citrus species and/or hybrids. Our results contributed also to enhance insights regarding the studied Citrus species and/or hybrids. Despite the benefit of including additional samples, the results herein obtained clearly pointed infrared spectroscopy as a reliable technique for Citrus species and/or hybrid discrimination. © 2018 Society of Chemical Industry. © 2018 Society of Chemical Industry.

  12. Near infrared spectroscopy of human muscles

    NASA Astrophysics Data System (ADS)

    Gasbarrone, R.; Currà, A.; Cardillo, A.; Bonifazi, G.; Serranti, S.

    2018-02-01

    Optical spectroscopy is a powerful tool in research and industrial applications. Its properties of being rapid, non-invasive and not destructive make it a promising technique for qualitative as well as quantitative analysis in medicine. Recent advances in materials and fabrication techniques provided portable, performant, sensing spectrometers readily operated by user-friendly cabled or wireless systems. We used such a system to test whether infrared spectroscopy techniques, currently utilized in many areas as primary/secondary raw materials sector, cultural heritage, agricultural/food industry, environmental remote and proximal sensing, pharmaceutical industry, etc., could be applied in living humans to categorize muscles. We acquired muscles infrared spectra in the Vis-SWIR regions (350-2500 nm), utilizing an ASD FieldSpec 4 Standard-Res Spectroradiometer with a spectral sampling capability of 1.4 nm at 350-1000 nm and 1.1 nm at 1001-2500 nm. After a preliminary spectra pre-processing (i.e. signal scattering reduction), Principal Component Analysis (PCA) was applied to identify similar spectral features presence and to realize their further grouping. Partial Least-Squares Discriminant Analysis (PLS-DA) was utilized to implement discrimination/prediction models. We studied 22 healthy subjects (age 25-89 years, 11 females), by acquiring Vis-SWIR spectra from the upper limb muscles (i.e. biceps, a forearm flexor, and triceps, a forearm extensor). Spectroscopy was performed in fixed limb postures (elbow angle approximately 90‡). We found that optical spectroscopy can be applied to study human tissues in vivo. Vis-SWIR spectra acquired from the arm detect muscles, distinguish flexors from extensors.

  13. Application of reflectance colorimeter measurements and infrared spectroscopy methods to rapid and nondestructive evaluation of carotenoids content in apricot (Prunus armeniaca L.).

    PubMed

    Ruiz, David; Reich, Maryse; Bureau, Sylvie; Renard, Catherine M G C; Audergon, Jean-Marc

    2008-07-09

    The importance of carotenoid content in apricot (Prunus armeniaca L.) is recognized not only because of the color that they impart but also because of their protective activity against human diseases. Current methods to assess carotenoid content are time-consuming, expensive, and destructive. In this work, the application of rapid and nondestructive methods such as colorimeter measurements and infrared spectroscopy has been evaluated for carotenoid determination in apricot. Forty apricot genotypes covering a wide range of peel and flesh colors have been analyzed. Color measurements on the skin and flesh ( L*, a*, b*, hue, chroma, and a*/ b* ratio) as well as Fourier transform near-infrared spectroscopy (FT-NIR) on intact fruits and Fourier transform mid-infrared spectroscopy (FT-MIR) on ground flesh were correlated with the carotenoid content measured by high-performance liquid chromatography. A high variability in color values and carotenoid content was observed. Partial least squares regression analyses between beta-carotene content and provitamin A activity and color measurements showed a high fit in peel, flesh, and edible apricot portion (R(2) ranged from 0.81 to 0.91) and low prediction error. Regression equations were developed for predicting carotenoid content by using color values, which appeared as a simple, rapid, reliable, and nondestructive method. However, FT-NIR and FT-MIR models showed very low R(2) values and very high prediction errors for carotenoid content.

  14. Application of visible/near-infrared reflectance spectroscopy for predicting internal and external quality in pepper.

    PubMed

    Toledo-Martín, Eva María; García-García, María Carmen; Font, Rafael; Moreno-Rojas, José Manuel; Gómez, Pedro; Salinas-Navarro, María; Del Río-Celestino, Mercedes

    2016-07-01

    The characterization of internal (°Brix, pH, malic acid, total phenolic compounds, ascorbic acid and total carotenoid content) and external (color, firmness and pericarp wall thickness) pepper quality is necessary to better understand its possible applications and increase consumer awareness of its benefits. The main aim of this work was to examine the feasibility of using visible/near-infrared reflectance spectroscopy (VIS-NIRS) to predict quality parameters in different pepper types. Commercially available spectrophotometers were evaluated for this purpose: a Polychromix Phazir spectrometer for intact raw pepper, and a scanning monochromator for freeze-dried pepper. The RPD values (ratio of the standard deviation of the reference data to the standard error of prediction) obtained from the external validation exceeded a value of 3 for chlorophyll a and total carotenoid content; values ranging between 2.5 < RPD < 3 for total phenolic compounds; between 1.5 < RPD <2.5 for °Brix, pH, color parameters a* and h* and chlorophyll b; and RPD values below 1.5 for fruit firmness, pericarp wall thickness, color parameters C*, b* and L*, vitamin C and malic acid content. The present work has led to the development of multi-type calibrations for pepper quality parameters in intact and freeze-dried peppers. The majority of NIRS equations obtained were suitable for screening purposes in pepper breeding programs. Components such as pigments (xanthophyll, carotenes and chlorophyll), glucides, lipids, cellulose and water were used by modified partial least-squares regression for modeling the predicting equations. © 2015 Society of Chemical Industry. © 2015 Society of Chemical Industry.

  15. Fourier transform infrared spectroscopy imaging of live epithelial cancer cells under non-aqueous media.

    PubMed

    Soh, JunYi; Chueng, Adeline; Adio, Aminat; Cooper, Alan J; Birch, Brian R; Lwaleed, Bashir A

    2013-04-01

    Fourier transform infrared (FT-IR) imaging is increasingly being applied to biomedical specimens, but strong IR absorption by water complicates live cell imaging. This study investigates the viability of adherent epithelial cells maintained for short periods under mineral oils in order to facilitate live cell spectroscopy using FT-IR with subsequent imaging. The MGH-U1 urothelial or CaCo2 colorectal cancer cell lines were grown on plastic surfaces or mid-range infrared transparent windows. Medium in established cultures was replaced with paraffin mineral oil, or Fluorolube, for up to 2 h, and viability assessed by supravital staining. Drug handling characteristics were also assessed. Imaging of preparations was attempted by reflectance and transmission using a Varian FT-IR microscope. Cells covered by mineral oil remained viable for 2 h, with recovery into normal medium possible. MTT ((3-(4,5-dimethylthlazol-2-yl)-2,5-diphenyl tetrazolium) conversion to crystalline formazan and differential patterns of drug uptake were maintained. The combination of a calcium fluoride substrate, Fluorolube oil, and transmission optics proved best for spectroscopy. Spectral features were used to obtain images of live cells. The viability of cells overlaid with IR transparent oils was assessed as part of a technique to optimise conditions for FT-IR imaging. Images of untreated cells were obtained using both reflectance and transmission. This represents an effective means of imaging live cells by IR spectroscopy, and also means that imaging is not necessarily a terminal event. It also increases options for producing images based on real-time biochemistry in a range of in vitro experimental and 'optical biopsy' contexts.

  16. Rapid determination of sugar level in snack products using infrared spectroscopy.

    PubMed

    Wang, Ting; Rodriguez-Saona, Luis E

    2012-08-01

    Real-time spectroscopic methods can provide a valuable window into food manufacturing to permit optimization of production rate, quality and safety. There is a need for cutting edge sensor technology directed at improving efficiency, throughput and reliability of critical processes. The aim of the research was to evaluate the feasibility of infrared systems combined with chemometric analysis to develop rapid methods for determination of sugars in cereal products. Samples were ground and spectra were collected using a mid-infrared (MIR) spectrometer equipped with a triple-bounce ZnSe MIRacle attenuated total reflectance accessory or Fourier transform near infrared (NIR) system equipped with a diffuse reflection-integrating sphere. Sugar contents were determined using a reference HPLC method. Partial least squares regression (PLSR) was used to create cross-validated calibration models. The predictability of the models was evaluated on an independent set of samples and compared with reference techniques. MIR and NIR spectra showed characteristic absorption bands for sugars, and generated excellent PLSR models (sucrose: SEP < 1.7% and r > 0.96). Multivariate models accurately and precisely predicted sugar level in snacks allowing for rapid analysis. This simple technique allows for reliable prediction of quality parameters, and automation enabling food manufacturers for early corrective actions that will ultimately save time and money while establishing a uniform quality. The U.S. snack food industry generates billions of dollars in revenue each year and vibrational spectroscopic methods combined with pattern recognition analysis could permit optimization of production rate, quality, and safety of many food products. This research showed that infrared spectroscopy is a powerful technique for near real-time (approximately 1 min) assessment of sugar content in various cereal products. © 2012 Institute of Food Technologists®

  17. Near-infrared spectroscopy for burning plasma diagnostic applications.

    PubMed

    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.

  18. Application of micro-attenuated total reflectance Fourier transform infrared spectroscopy to ink examination in signatures written with ballpoint pen on questioned documents.

    PubMed

    Nam, Yun Sik; Park, Jin Sook; Lee, Yeonhee; Lee, Kang-Bong

    2014-05-01

    Questioned documents examined in a forensic laboratory sometimes contain signatures written with ballpoint pen inks; these signatures were examined to assess the feasibility of micro-attenuated total reflectance (ATR) Fourier transform infrared (FTIR) spectroscopy as a forensic tool. Micro-ATR FTIR spectra for signatures written with 63 ballpoint pens available commercially in Korea were obtained and used to construct an FTIR spectral database. A library-searching program was utilized to identify the manufacturer, blend, and model of each black ballpoint pen ink based upon their FTIR peak intensities, positions, and patterns in the spectral database. This FTIR technique was also successfully used in determining the sequence of homogeneous line intersections from the crossing lines of two ballpoint pen signatures. We have demonstrated with a set of sample documents that micro-ATR FTIR is a viable nondestructive analytical method that can be used to identify the origin of the ballpoint pen ink used to mark signatures. © 2014 American Academy of Forensic Sciences.

  19. Fourier transform near-infrared spectroscopy application for sea salt quality evaluation.

    PubMed

    Galvis-Sánchez, Andrea C; Lopes, João Almeida; Delgadillo, Ivonne; Rangel, António O S S

    2011-10-26

    Near-infrared (NIR) spectroscopy in diffuse reflectance mode was explored with the objective of discriminating sea salts according to their quality type (traditional salt vs "flower of salt") and geographical origin (Atlantic vs Mediterranean). Sea salts were also analyzed in terms of Ca(2+), Mg(2+), K(+), alkalinity, and sulfate concentrations to support spectroscopic results. High concentrations of Mg(2+) and K(+) characterized Atlantic samples, while a high Ca(2+) content was observed in traditional sea salts. A partial least-squares discriminant analysis model considering the 8500-7500 cm(-1) region permitted the discrimination of salts by quality types. The regions 4650-4350 and 5900-5500 cm(-1) allowed salts classification according to their geographical origin. It was possible to classify correctly 85.3 and 94.8% of the analyzed samples according to the salt type and to the geographical origin, respectively. These results demonstrated that NIR spectroscopy is a suitable and very efficient tool for sea salt quality evaluation.

  20. Development of Noninvasive Blood Glucose Sensor Using the Infrared Spectroscopy

    NASA Astrophysics Data System (ADS)

    Fujita, Keiichi; Tamura, Kazuto; Kaneko, Wataru; Ishizawa, Hiroaki; Toba, Eiji

    Recently, diabetics have been steadily increasing, because change of diet, lack of exercise, increase an alcoholic intake, and increase a stress. It is a very serious problem for us. About 23.6 millions of people in Japan approach the danger of diabetes. Therefore, it is necessary to get insulin injection. And they have to measure blood glucose again and again a day. So, they are burden too heavy. This paper describes a new noninvasive measurement of blood glucose based on optical sensing. This uses Fourier transform infrared spectroscopy of attenuated total reflection. Non-invasive measurement was carried out by using 3 methods. And standard error of prediction is about ±20mg/dl by 3 method. This paper also describes practical application of this method.

  1. Infrared fiber optic evanescent wave spectroscopy: applications in biology and medicine

    NASA Astrophysics Data System (ADS)

    Afanasyeva, Natalia I.; Bruch, Reinhard F.; Katzir, Abraham

    1999-04-01

    A new powerful and highly sensitive technique for non-invasive biomedical diagnostics in vivo has been developed using Infrared Fiberoptic Evanescent Wave Fourier Transform Spectroscopy (FEW-FTIR). This compact and portable method allows to detect functional chemical groups and bonds via vibrational spectroscopy directly from surfaces including living tissue. Such differences and similarities in molecular structure of tissue and materials can be evaluated online. Operating in the attenuated total reflection (ATR) regime in the middle-infrared (MIR) range, the FEW-FTIR technique provides direct contact between the fiber probe and tissue for non-destructive, non-invasive, fast and remote (few meters) diagnostics and quality control of materials. This method utilizes highly flexible and extremely low loss unclad fibers, for example silver halide fibers. Applications of this method include investigations of normal skin, precancerous and cancerous conditions, monitoring of the process of aging, allergic reactions and radiation damage to the skin. This setup is suitable as well for the detection of the influence of environmental factors (sun, water, pollution, and weather) on skin surfaces. The FEW-FTIR technique is very promising also for fast histological examinations in vitro. In this review, we present recent investigations of skin, breast, lung, stomach, kidney tissues in vivo and ex vivo (during surgery) to define the areas of tumor localization. The main advantages of the FEW-FTIR technique for biomedical, clinical, and environmental applications are discussed.

  2. Prediction of erodibility in Oxisols using iron oxides, soil color and diffuse reflectance spectroscopy

    NASA Astrophysics Data System (ADS)

    Arantes Camargo, Livia; Marques, José, Jr.

    2015-04-01

    The prediction of erodibility using indirect methods such as diffuse reflectance spectroscopy could facilitate the characterization of the spatial variability in large areas and optimize implementation of conservation practices. The aim of this study was to evaluate the prediction of interrill erodibility (Ki) and rill erodibility (Kr) by means of iron oxides content and soil color using multiple linear regression and diffuse reflectance spectroscopy (DRS) using regression analysis by least squares partial (PLSR). The soils were collected from three geomorphic surfaces and analyzed for chemical, physical and mineralogical properties, plus scanned in the spectral range from the visible and infrared. Maps of spatial distribution of Ki and Kr were built with the values calculated by the calibrated models that obtained the best accuracy using geostatistics. Interrill-rill erodibility presented negative correlation with iron extracted by dithionite-citrate-bicarbonate, hematite, and chroma, confirming the influence of iron oxides in soil structural stability. Hematite and hue were the attributes that most contributed in calibration models by multiple linear regression for the prediction of Ki (R2 = 0.55) and Kr (R2 = 0.53). The diffuse reflectance spectroscopy via PLSR allowed to predict Interrill-rill erodibility with high accuracy (R2adj = 0.76, 0.81 respectively and RPD> 2.0) in the range of the visible spectrum (380-800 nm) and the characterization of the spatial variability of these attributes by geostatistics.

  3. Reliability of Near-Infrared Spectroscopy for Determining Muscle Oxygen Saturation during Exercise

    ERIC Educational Resources Information Center

    Austin, Krista G.; Daigle, Karen A.; Patterson, Patricia; Cowman, Jason; Chelland, Sara; Haymes, Emily M.

    2005-01-01

    Near-infrared spectroscopy is currently used to assess changes in the oxygen saturation of the muscle during exercise. The primary purpose of this study was to assess the reliability of near-infrared spectroscopy in determining muscle oxygen saturation (StO[subscript 2]) in the vastus lateralis during cycling and the gastrocnemius during running…

  4. Mid-Infrared Frequency-Agile Dual-Comb Spectroscopy

    NASA Astrophysics Data System (ADS)

    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).

  5. Photoacoustic-based detector for infrared laser spectroscopy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Scholz, L.; Palzer, S., E-mail: stefan.palzer@imtek.uni-freiburg.de

    In this contribution, we present an alternative detector technology for use in direct absorption spectroscopy setups. Instead of a semiconductor based detector, we use the photoacoustic effect to gauge the light intensity. To this end, the target gas species is hermetically sealed under excess pressure inside a miniature cell along with a MEMS microphone. Optical access to the cell is provided by a quartz window. The approach is particularly suitable for tunable diode laser spectroscopy in the mid-infrared range, where numerous molecules exhibit large absorption cross sections. Moreover, a frequency standard is integrated into the method since the number densitymore » and pressure inside the cell are constant. We demonstrate that the information extracted by our method is at least equivalent to that achieved using a semiconductor-based photon detector. As exemplary and highly relevant target gas, we have performed direct spectroscopy of methane at the R3-line of the 2v{sub 3} band at 6046.95 cm{sup −1} using both detector technologies in parallel. The results may be transferred to other infrared-active transitions without loss of generality.« less

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

    NASA Astrophysics Data System (ADS)

    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.

  7. Imperial College near infrared spectroscopy neuroimaging analysis framework.

    PubMed

    Orihuela-Espina, Felipe; Leff, Daniel R; James, David R C; Darzi, Ara W; Yang, Guang-Zhong

    2018-01-01

    This paper describes the Imperial College near infrared spectroscopy neuroimaging analysis (ICNNA) software tool for functional near infrared spectroscopy neuroimaging data. ICNNA is a MATLAB-based object-oriented framework encompassing an application programming interface and a graphical user interface. ICNNA incorporates reconstruction based on the modified Beer-Lambert law and basic processing and data validation capabilities. Emphasis is placed on the full experiment rather than individual neuroimages as the central element of analysis. The software offers three types of analyses including classical statistical methods based on comparison of changes in relative concentrations of hemoglobin between the task and baseline periods, graph theory-based metrics of connectivity and, distinctively, an analysis approach based on manifold embedding. This paper presents the different capabilities of ICNNA in its current version.

  8. Detection of cracks on tomatoes using hyperspectral near-infrared reflectance imaging system

    USDA-ARS?s Scientific Manuscript database

    The objective of this study was to evaluate the use of hyperspectral near-infrared (NIR) reflectance imaging techniques for detection of cuticle cracks on tomatoes. A hyperspectral near-infrared reflectance imaging system in the region of 1000-1700 nm was used to obtain hyperspectral reflectance ima...

  9. Nanoscale Infrared Spectroscopy of Biopolymeric Materials

    Treesearch

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

    2012-01-01

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

  10. Recent advances in mid- and near-infrared spectroscopy with applications for research and teaching, focusing on petrochemistry and biotechnology relevant products

    NASA Astrophysics Data System (ADS)

    Heise, H. M.; Fritzsche, J.; Tkatsch, H.; Waag, F.; Karch, K.; Henze, K.; Delbeck, S.; Budde, J.

    2013-11-01

    Mid- and near-infrared spectroscopy is introduced as a versatile analytical method for characterizing liquid and solid chemicals as obtained from petrochemistry and biotechnology processes. Besides normal transmission measurements, special equipment with silver halide fiber-optic probes allowing efficient analysis based on mid-infrared attenuated total reflection, and an accessory for near-infrared diffuse reflection measurements, are presented. The latter technique can be used advantageously for powdered samples such as microalgae biomass and polysaccharides, as well as for different tissues such as meat samples. The advantages and disadvantages of both methods, which can be used for industrial process monitoring and chemical quality control applications, are discussed, and have been used in several research projects of BSc students within their degree course of bio- and nano-technologies of our University of Applied Sciences.

  11. Mid-infrared bi-directional reflectance spectroscopy of impact melt glasses and tektites

    NASA Astrophysics Data System (ADS)

    Morlok, Andreas; Stojic, Aleksandra; Weber, Iris; Hiesinger, Harald; Zanetti, Michael; Helbert, Joern

    2016-11-01

    We have analyzed 14 impact melt glass samples, covering the compositional range from highly felsic to mafic/basaltic, as part of our effort to provide mid-infrared spectra (7-14 μm) for MERTIS (Mercury Radiometer and Thermal Infrared Spectrometer), an instrument onboard of the ESA/JAXA BepiColombo mission. Since Mercury was exposed to many impacts in its history, and impact glasses are also common on other bodies, powders of tektites (Irghizite, Libyan Desert Glass, Moldavite, Muong Nong, Thailandite) and impact glasses (from the Dellen, El'gygytgyn, Lonar, Mien, Mistastin, and Popigai impact structures) were analyzed in four size fractions of (0-25, 25-63, 93-125 and 125-250 μm) from 2.5 to 19 μm in bi-directional reflectance. The characteristic Christiansen Feature (CF) is identified between 7.3 μm (Libyan Desert Glass) and 8.2 μm (Dellen). Most samples show mid-infrared spectra typical of highly amorphous material, dominated by a strong Reststrahlen Band (RB) between 8.9 μm (Libyan Desert Glass) and 10.3 μm (Dellen). Even substantial amounts of mineral fragments hardly affect this general band shape. Comparisons of the SiO2 content representing the felsic/mafic composition of the samples with the CF shows felsic/intermediate glass and tektites forming a big group, and comparatively mafic samples a second one. An additional sign of a highly amorphous state is the lack of features at wavelengths longer than ∼15 μm. The tektites and two impact glasses, Irghizite and El'gygytgyn respectively, have much weaker water features than most of the other impact glasses. For the application in remote sensing, spectral features have to be correlated with compositional characteristics of the materials. The dominating RB in the 7-14 μm range correlates well with the SiO2 content, the Christiansen Feature shows similar dependencies. To distinguish between glass and crystalline phases of the same chemical composition, a comparison between CF the SCFM index (SiO2/(SiO2

  12. The near-infrared continuum emission of visual reflection nebulae

    NASA Technical Reports Server (NTRS)

    Sellgren, K.

    1984-01-01

    In the past, reflection nebulae have provided an astrophysical laboratory well suited for the study of the reflection properties of interstellar dust grains at visual and ultraviolet wavelengths. The present investigation is concerned with observations which were begun with the objective to extend to near-infrared wavelengths the study of grains in reflection. Observations of three classical visual reflection nebulae were conducted in the wavelength range from 1.25 to 2.2 microns, taking into account NGC 7023, 2023, and 2068. All three nebulae were found to have similar near-infrared colors, despite widely different colors of their illuminating stars. The brightness level shown by two of the nebulae at 2.2 microns was too high to be easily accounted for on the basis of reflected light. Attention is given to a wide variety of possible emission mechanisms.

  13. Determination of uronic acids in isolated hemicelluloses from kenaf using diffuse reflectance infrared fourier transform spectroscopy (DRIFTS) and the curve-fitting deconvolution method.

    PubMed

    Batsoulis, A N; Nacos, M K; Pappas, C S; Tarantilis, P A; Mavromoustakos, T; Polissiou, M G

    2004-02-01

    Hemicellulose samples were isolated from kenaf (Hibiscus cannabinus L.). Hemicellulosic fractions usually contain a variable percentage of uronic acids. The uronic acid content (expressed in polygalacturonic acid) of the isolated hemicelluloses was determined by diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and the curve-fitting deconvolution method. A linear relationship between uronic acids content and the sum of the peak areas at 1745, 1715, and 1600 cm(-1) was established with a high correlation coefficient (0.98). The deconvolution analysis using the curve-fitting method allowed the elimination of spectral interferences from other cell wall components. The above method was compared with an established spectrophotometric method and was found equivalent for accuracy and repeatability (t-test, F-test). This method is applicable in analysis of natural or synthetic mixtures and/or crude substances. The proposed method is simple, rapid, and nondestructive for the samples.

  14. Fourier Transform Infrared Spectroscopy: Part II. Advantages of FT-IR.

    ERIC Educational Resources Information Center

    Perkins, W. D.

    1987-01-01

    This is Part II in a series on Fourier transform infrared spectroscopy (FT-IR). Described are various advantages of FT-IR spectroscopy including energy advantages, wavenumber accuracy, constant resolution, polarization effects, and stepping at grating changes. (RH)

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

    PubMed Central

    Liu, Wei; Wang, Zhen-Zhong; Qing, Jian-Ping; Li, Hong-Juan; Xiao, Wei

    2014-01-01

    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. PMID:25422544

  16. Optimisation of a sample preparation procedure for the screening of fungal infection and assessment of deoxynivalenol content in maize using mid-infrared attenuated total reflection spectroscopy.

    PubMed

    Kos, Gregor; Lohninger, Hans; Mizaikoff, Boris; Krska, Rudolf

    2007-07-01

    A sample preparation procedure for the determination of deoxynivalenol (DON) using attenuated total reflection mid-infrared spectroscopy is presented. Repeatable spectra were obtained from samples featuring a narrow particle size distribution. Samples were ground with a centrifugal mill and analysed with an analytical sieve shaker. Particle sizes of <100, 100-250, 250-500, 500-710 and 710-1000 microm were obtained. Repeatability, classification and quantification abilities for DON were compared with non-sieved samples. The 100-250 microm fraction showed the best repeatability. The relative standard deviation of spectral measurements improved from 20 to 4.4% and 100% of sieved samples were correctly classified compared with 79% of non-sieved samples. The DON level in analysed fractions was a good estimate of overall toxin content.

  17. Multidimensional infrared spectroscopy reveals the vibrational and solvation dynamics of isoniazid

    NASA Astrophysics Data System (ADS)

    Shaw, Daniel J.; Adamczyk, Katrin; Frederix, Pim W. J. M.; Simpson, Niall; Robb, Kirsty; Greetham, Gregory M.; Towrie, Michael; Parker, Anthony W.; Hoskisson, Paul A.; Hunt, Neil T.

    2015-06-01

    The results of infrared spectroscopic investigations into the band assignments, vibrational relaxation, and solvation dynamics of the common anti-tuberculosis treatment Isoniazid (INH) are reported. INH is known to inhibit InhA, a 2-trans-enoyl-acyl carrier protein reductase enzyme responsible for the maintenance of cell walls in Mycobacterium tuberculosis but as new drug-resistant strains of the bacterium appear, next-generation therapeutics will be essential to combat the rise of the disease. Small molecules such as INH offer the potential for use as a biomolecular marker through which ultrafast multidimensional spectroscopies can probe drug binding and so inform design strategies but a complete characterization of the spectroscopy and dynamics of INH in solution is required to inform such activity. Infrared absorption spectroscopy, in combination with density functional theory calculations, is used to assign the vibrational modes of INH in the 1400-1700 cm-1 region of the infrared spectrum while ultrafast multidimensional spectroscopy measurements determine the vibrational relaxation dynamics and the effects of solvation via spectral diffusion of the carbonyl stretching vibrational mode. These results are discussed in the context of previous linear spectroscopy studies on solid-phase INH and its usefulness as a biomolecular probe.

  18. Fiber based infrared lasers and their applications in medicine, spectroscopy and metrology

    NASA Astrophysics Data System (ADS)

    Alexander, Vinay Varkey

    In my thesis, I have demonstrated the development of fiber based infrared lasers and devices for applications in medicine, spectroscopy and metrology. One of the key accomplishments presented in this thesis for medical applications is the demonstration of a focused infrared laser to perform renal denervation both in vivo and in vitro. Hypertension is a significant health hazard in the US and throughout the world, and the laser based renal denervation procedure may be a potential treatment for resistant hypertension. Compared to current treatment modalities, lasers may be able to perform treatments with lesser collateral tissue damage and quicker treatment times helping to reduce patient discomfort and pain. An additional medical application demonstrated in this thesis is the use of infrared fiber lasers to damage sebaceous glands in human skin as a potential treatment for acne. Another significant work presented in this thesis is a field trial performed at the Wright Patterson Air Force Base using a Short Wave Infrared (SWIR) Supercontinuum (SC) laser as an active illumination source for long distance reflectance measurements. In this case, an SC laser developed as part of this thesis is kept on a 12 story tower and propagated through the atmosphere to a target kept 1.6 km away and used to perform spectroscopy measurements. In the future this technology may permit 24/7 surveillance based on looking for the spectral signatures of materials. Beyond applications in defense, this technology may have far reaching commercial applications as well, including areas such as oil and natural resources exploration. Beyond these major contributions to the state-of-the-art, this thesis also describes other significant studies such as power scalability of SWIR SC sources and non-invasive measurement of surface roughness.

  19. Near-infrared imaging spectroscopy for counterfeit drug detection

    NASA Astrophysics Data System (ADS)

    Arnold, Thomas; De Biasio, Martin; Leitner, Raimund

    2011-06-01

    Pharmaceutical counterfeiting is a significant issue in the healthcare community as well as for the pharmaceutical industry worldwide. The use of counterfeit medicines can result in treatment failure or even death. A rapid screening technique such as near infrared (NIR) spectroscopy could aid in the search for and identification of counterfeit drugs. This work presents a comparison of two laboratory NIR imaging systems and the chemometric analysis of the acquired spectroscopic image data. The first imaging system utilizes a NIR liquid crystal tuneable filter and is designed for the investigation of stationary objects. The second imaging system utilizes a NIR imaging spectrograph and is designed for the fast analysis of moving objects on a conveyor belt. Several drugs in form of tablets and capsules were analyzed. Spectral unmixing techniques were applied to the mixed reflectance spectra to identify constituent parts of the investigated drugs. The results show that NIR spectroscopic imaging can be used for contact-less detection and identification of a variety of counterfeit drugs.

  20. High resolution infrared spectroscopy: Some new approaches and applications to planetary atmospheres

    NASA Technical Reports Server (NTRS)

    Mumma, M. J.

    1978-01-01

    The principles of spectral line formation and of techniques for retrieval of atmospheric temperature and constituent profiles are discussed. Applications to the atmospheres of Earth, Mars, Venus, and Jupiter are illustrated by results obtained with Fourier transform and infrared heterodyne spectrometers at resolving powers (lambda/delta hyperon lambda of approximately 10,000 and approximately 10 to the seventh power), respectively, showing the high complementarity of spectroscopy at these two widely different resolving powers. The principles of heterodyne spectroscopy are presented and its applications to atmospheric probing and to laboratory spectroscopy are discussed. Direct absorption spectroscopy with tuneable semiconductor lasers is discussed in terms of precision frequency-and line strength-measurements, showing substantial advances in laboratory infrared spectroscopy.

  1. Visible and near-infrared spectroscopic analysis of raw milk for cow health monitoring: reflectance or transmittance?

    PubMed

    Aernouts, B; Polshin, E; Lammertyn, J; Saeys, W

    2011-11-01

    The composition of produced milk has great value for the dairy farmer. It determines the economic value of the milk and provides valuable information about the metabolism of the corresponding cow. Therefore, online measurement of milk components during milking 2 or more times per day would provide knowledge about the current health and nutritional status of each cow individually. This information provides a solid basis for optimizing cow management. The potential of visible and near-infrared (Vis/NIR) spectroscopy for predicting the fat, crude protein, lactose, and urea content of raw milk online during milking was, therefore, investigated in this study. Two measurement modes (reflectance and transmittance) and different wavelength ranges for Vis/NIR spectroscopy were evaluated and their ability to measure the milk composition online was compared. The Vis/NIR reflectance measurements allowed for very accurate monitoring of the fat and crude protein content in raw milk (R(2)>0.95), but resulted in poor lactose predictions (R(2)<0.75). In contrast, Vis/NIR transmittance spectra of the milk samples gave accurate fat and crude protein predictions (R(2)>0.90) and useful lactose predictions (R(2)=0.88). Neither Vis/NIR reflectance nor transmittance spectroscopy lead to an acceptable prediction of the milk urea content. Transmittance spectroscopy can thus be used to predict the 3 major milk components, but with lower accuracy for fat and crude protein than the reflectance mode. Moreover, the small sample thickness (1mm) required for NIR transmittance measurement considerably complicates its online use. Copyright © 2011 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

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

    NASA Astrophysics Data System (ADS)

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

    2017-03-01

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

  3. Proposal of ultrasonic-assisted mid-infrared spectroscopy for incorporating into daily life like smart-toilet and non-invasive blood glucose sensor

    NASA Astrophysics Data System (ADS)

    Kitazaki, Tomoya; Mori, Keita; Yamamoto, Naoyuki; Wang, Congtao; Kawashima, Natsumi; Ishimaru, Ichiro

    2017-07-01

    We proposed the extremely compact beans-size snap-shot mid-infrared spectroscopy that will be able to be built in smartphones. And also the easy preparation method of thin-film samples generated by ultrasonic standing wave is proposed. Mid-infrared spectroscopy is able to identify material components and estimate component concentrations quantitatively from absorption spectra. But conventional spectral instruments were very large-size and too expensive to incorporate into daily life. And preparations of thin-film sample were very troublesome task. Because water absorption in mid-infrared lights is very strong, moisture-containing-sample thickness should be less than 100[μm]. Thus, midinfrared spectroscopy has been utilized only by analytical experts in their laboratories. Because ultrasonic standing wave is compressional wave, we can generate periodical refractive-index distributions inside of samples. A high refractiveindex plane is correspond to a reflection boundary. When we use a several MHz ultrasonic transducer, the distance between sample surface and generated first node become to be several ten μm. Thus, the double path of this distance is correspond to sample thickness. By combining these two proposed methods, as for liquid samples, urinary albumin and glucose concentrations will be able to be measured inside of toilet. And as for solid samples, by attaching these apparatus to earlobes, the enhancement of reflection lights from near skin surface will create a new path to realize the non-invasive blood glucose sensor. Using the small ultrasonic-transducer whose diameter was 10[mm] and applied voltage 8[V], we detected the internal reflection lights from colored water as liquid sample and acrylic board as solid sample.

  4. Study of normal, fibrous and calcified aortic valve tissue by Raman and reflectance spectroscopy

    NASA Astrophysics Data System (ADS)

    Rodrigues, Kátia Calligaris; Munin, Egberto; Alves, Leandro P.; Silveira, Fabrício L.; Junior, Landulfo S.; De Lima, Carlos J.; Lázzaro, João C.; De Souza, Genivaldo C.; Piotto, José A. B.; Pacheco, Marcos T. T.; Zângaro, Renato A.

    2007-02-01

    Several studies have identified the degree of aortic valve calcification as a strong predictor both for the progression and outcome of aortic stenosis. In industrialized countries, aortic valve stenosis is most frequently caused by progressive calcification and degeneration of aortic cusps. However, there are no accurate methods to quantify the extent of aortic valve calcification. To provide a non-invasive alternative to biopsy, a range of optical methods have been investigated, including Raman and reflectance spectroscopy. A Raman spectrum can be used to access the molecular constitution of a particular tissue and classify it. Raman spectroscopy is largely used in the quantification and evaluation of human atherosclerosis, being a powerful technique for performing biochemical analysis without tissue removal. Nevertheless, increased thickness and disorganization of the collagen fibre network and extracellular matrix are known to affect the diffuse spectral reflectance of the tissue. A catheter with the "6 around 1" configuration, the central fiber transmit laser radiation to the sample and the scattered light is collected by the other six surrounding fibers, was used both for Raman and reflectance spectroscopy. A white light (krypton lamp, flashtube Model FX 1160 Perkin Elmer, USA) excitation was used for reflectance measurements. A Ti-sapphire (785nm, Spectra Physics, model 3900S, USA) laser, pumped by an argon laser (Spectra Physics, model Stabilite 2017, USA) was used as the near infrared Raman set up. Several ex-vivo spectra of aortic valve samples were analyzed. The results show a promising way to differentiate normal, fibrous and calcified tissue in aortic valve.

  5. Directed assembly of binary monolayers with a high protein affinity: infrared reflection absorption spectroscopy (IRRAS) and surface plasmon resonance (SPR).

    PubMed

    Du, Xuezhong; Wang, Yuchun

    2007-03-08

    Infrared reflection absorption spectroscopy (IRRAS) and surface plasmon resonance (SPR) techniques have been employed to investigate human serum albumin (HSA) binding to binary monolayers of zwitterionic dipalmitoylphosphatidylcholine (DPPC) and cationic dioctadecyldimethylammonium bromide (DOMA). At the air-water interface, the favorable electrostatic interaction between DPPC and DOMA leads to a dense chain packing. The tilt angle of the hydrocarbon chains decreases with increasing mole fraction of DOMA (X(DOMA)) in the monolayers at the surface pressure 30 mN/m: DPPC ( approximately 30 degrees ), X(DOMA) = 0.1 ( approximately 15 degrees ), and X(DOMA) = 0.3 ( approximately 0 degrees ). Negligible protein binding to the DPPC monolayer is observed in contrast to a significant binding to the binary monolayers. After HSA binding, the hydrocarbon chains at X(DOMA) = 0.1 undergo an increase in tilt angle from 15 degrees to 25 approximately 30 degrees , and the chains at X(DOMA) = 0.3 remain almost unchanged. The two components in the monolayers deliver through lateral reorganization, induced by the protein in the subphase, to form multiple interaction sites favorable for protein binding. The surfaces with a high protein affinity are created through the directed assembly of binary monolayers for use in biosensing.

  6. Reflective all-sky thermal infrared cloud imager

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Redman, Brian J.; Shaw, Joseph A.; Nugent, Paul W.

    A reflective all-sky imaging system has been built using a long-wave infrared microbolometer camera and a reflective metal sphere. This compact system was developed for measuring spatial and temporal patterns of clouds and their optical depth in support of applications including Earth-space optical communications. The camera is mounted to the side of the reflective sphere to leave the zenith sky unobstructed. The resulting geometric distortion is removed through an angular map derived from a combination of checkerboard-target imaging, geometric ray tracing, and sun-location-based alignment. A tape of high-emissivity material on the side of the reflector acts as a reference thatmore » is used to estimate and remove thermal emission from the metal sphere. In conclusion, once a bias that is under continuing study was removed, sky radiance measurements from the all-sky imager in the 8-14 μm wavelength range agreed to within 0.91 W/(m 2 sr) of measurements from a previously calibrated, lens-based infrared cloud imager over its 110° field of view.« less

  7. Reflective all-sky thermal infrared cloud imager

    DOE PAGES

    Redman, Brian J.; Shaw, Joseph A.; Nugent, Paul W.; ...

    2018-04-17

    A reflective all-sky imaging system has been built using a long-wave infrared microbolometer camera and a reflective metal sphere. This compact system was developed for measuring spatial and temporal patterns of clouds and their optical depth in support of applications including Earth-space optical communications. The camera is mounted to the side of the reflective sphere to leave the zenith sky unobstructed. The resulting geometric distortion is removed through an angular map derived from a combination of checkerboard-target imaging, geometric ray tracing, and sun-location-based alignment. A tape of high-emissivity material on the side of the reflector acts as a reference thatmore » is used to estimate and remove thermal emission from the metal sphere. In conclusion, once a bias that is under continuing study was removed, sky radiance measurements from the all-sky imager in the 8-14 μm wavelength range agreed to within 0.91 W/(m 2 sr) of measurements from a previously calibrated, lens-based infrared cloud imager over its 110° field of view.« less

  8. Reflective all-sky thermal infrared cloud imager.

    PubMed

    Redman, Brian J; Shaw, Joseph A; Nugent, Paul W; Clark, R Trevor; Piazzolla, Sabino

    2018-04-30

    A reflective all-sky imaging system has been built using a long-wave infrared microbolometer camera and a reflective metal sphere. This compact system was developed for measuring spatial and temporal patterns of clouds and their optical depth in support of applications including Earth-space optical communications. The camera is mounted to the side of the reflective sphere to leave the zenith sky unobstructed. The resulting geometric distortion is removed through an angular map derived from a combination of checkerboard-target imaging, geometric ray tracing, and sun-location-based alignment. A tape of high-emissivity material on the side of the reflector acts as a reference that is used to estimate and remove thermal emission from the metal sphere. Once a bias that is under continuing study was removed, sky radiance measurements from the all-sky imager in the 8-14 μm wavelength range agreed to within 0.91 W/(m 2 sr) of measurements from a previously calibrated, lens-based infrared cloud imager over its 110° field of view.

  9. The potential of near infrared reflectance spectroscopy (NIRS) for the estimation of agroindustrial compost quality.

    PubMed

    Galvez-Sola, L; Moral, R; Perez-Murcia, M D; Perez-Espinosa, A; Bustamante, M A; Martinez-Sabater, E; Paredes, C

    2010-02-15

    Composting is an environmentally friendly alternative for the recycling of organic wastes and its use is increasing in recent years. An exhaustive monitoring of the composting process and of the final compost characteristics is necessary to certify that the values of compost characteristics are within the limits established by the legislation in order to obtain a safe and marketable product. The analysis of these parameters on each composting batch in the commercial composting plant is time-consuming and expensive. So, their estimation in the composting facilities based on the use of near infrared reflectance spectroscopy (NIRS) could be an interesting approach in order to monitor compost quality. In this study, more than 300 samples from 20 different composting procedures were used to calibrate and validate the NIRS estimation of compost properties (pH, electrical conductivity (EC), total organic matter (TOM), total organic carbon (TOC), total nitrogen (TN) and C/N ratio, macronutrient contents (N, P, K) and potentially pollutant element concentrations (Fe, Cu, Mn and Zn)). The composts used were elaborated using different organic wastes from agroindustrial activities (GS: grape stalk; EGM: exhausted grape marc; GM: grape marc; V: vinasse; CJW: citrus juice waste; Alpeorujo: olive-oil waste; AS: almond skin; EP: exhausted peat; TSW: tomato soup waste; SMS: spent mushroom substrate) co-composted with manures (CM: cattle manure; PM: poultry manure) or urban wastes (SS: sewage sludge) The estimation results showed that the NIRS technique needs to be fitted to each element and property, using specific spectrum transformations, in order to achieve an acceptable accuracy in the prediction. However, excellent prediction results were obtained for TOM and TOC, successful calibrations for pH, EC, Fe and Mn, and moderately successful estimations for TN, C/N ratio, P, K, Cu and Zn.

  10. Blood glucose measurement in vivo using hollow-fiber based, mid-infrared ATR probe with multi-reflection prism

    NASA Astrophysics Data System (ADS)

    Kino, Saiko; Omori, Suguru; Matsuura, Yuji

    2016-03-01

    An attenuated-total-reflection (ATR), mid-infrared spectroscopy system that consists of hollow optical fibers, a trapezoidal multi-reflection ATR prism, and a conventional FT-IR spectrometer has been developed to measure blood glucose levels. Owing to the low transmission loss and high flexibility of the hollow-optical fiber, the system can measure any sites of the human body where blood capillaries are close to the surface of mucosa, such as inner lips. Using a multi-reflection prism brought about higher sensitivity, and the flat and wide contact surface of the prism resulted in higher measurement reproducibility. The results of in-vivo measurement of human inner lips showed the feasibility of the proposed system, and the measurement errors were within 20%.

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

    PubMed

    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.

  12. Identification of natural red and purple dyes on textiles by Fiber-optics Reflectance Spectroscopy.

    PubMed

    Maynez-Rojas, M A; Casanova-González, E; Ruvalcaba-Sil, J L

    2017-05-05

    Understanding dye chemistry and dye processes is an important issue for studies of cultural heritage collections and science conservation. Fiber Optics Reflectance Spectroscopy (FORS) is a powerful technique, which allows preliminary dye identification, causing no damage or mechanical stress on the artworks subjected to analysis. Some information related to specific light scattering and absorption can be obtained in the UV-visible and infrared range (300-1400nm) and it is possible to discriminate the kind of support fiber in the near infrared region (1000-2500nm). The main spectral features of natural dye fibers samples, such as reflection maxima, inflection points and reflection minima, can be used in the differentiation of various red natural dyes. In this work, a set of dyed references were manufactured following Mexican recipes with red dyes (cochineal and brazilwood) in order to determine the characteristic FORS spectral features of fresh and aged dyed fibers for their identification in historical pieces. Based on these results, twenty-nine indigenous textiles belonging to the National Commission for the Development of Indigenous People of Mexico were studied. Cochineal and brazilwood were successfully identified by FORS in several pieces, as well as the mixture of cochineal and indigo for purple color. Copyright © 2017 Elsevier B.V. All rights reserved.

  13. Identification of natural red and purple dyes on textiles by Fiber-optics Reflectance Spectroscopy

    NASA Astrophysics Data System (ADS)

    Maynez-Rojas, M. A.; Casanova-González, E.; Ruvalcaba-Sil, J. L.

    2017-05-01

    Understanding dye chemistry and dye processes is an important issue for studies of cultural heritage collections and science conservation. Fiber Optics Reflectance Spectroscopy (FORS) is a powerful technique, which allows preliminary dye identification, causing no damage or mechanical stress on the artworks subjected to analysis. Some information related to specific light scattering and absorption can be obtained in the UV-visible and infrared range (300-1400 nm) and it is possible to discriminate the kind of support fiber in the near infrared region (1000-2500 nm). The main spectral features of natural dye fibers samples, such as reflection maxima, inflection points and reflection minima, can be used in the differentiation of various red natural dyes. In this work, a set of dyed references were manufactured following Mexican recipes with red dyes (cochineal and brazilwood) in order to determine the characteristic FORS spectral features of fresh and aged dyed fibers for their identification in historical pieces. Based on these results, twenty-nine indigenous textiles belonging to the National Commission for the Development of Indigenous People of Mexico were studied. Cochineal and brazilwood were successfully identified by FORS in several pieces, as well as the mixture of cochineal and indigo for purple color.

  14. Fourier transform infrared evanescent wave (FTIR-FEW) spectroscopy of tissue

    NASA Astrophysics Data System (ADS)

    Bruch, Reinhard F.; Sukuta, Sydney; Afanasyeva, Natalia I.; Kolyakov, Sergei F.; Butvina, Leonid N.

    1997-05-01

    A new Fourier transform infrared fiberoptic evanescent wave (FTIR-FEW) spectroscopy method has been developed for tissue diagnostics in the middle infrared (MIR) wavelength range (3 to 20 micrometers). Specific novel fiberoptical chemical and biological sensors have been studied and used for spectroscopic diagnostic purposes. These nontoxic and nonhygroscopic fiber sensors are characterized by (1) low optical losses (0.05 to 0.2 dB/m at about 10 micrometer) and (2) high flexibility. Our new fiber optical devices can be utilized with standard commercially available Fourier transform spectrometers including attenuated total reflection (ATR) techniques. They are in particular ideally suited for noninvasive, fast, direct, sensitive investigations of in vivo and ex vivo medical diagnostics applications. Here we present data on IR spectra of skin tissue in vivo for various cases of melanoma and nevus in the range of 1480 - 1800 cm-1. The interpretation of the spectra of healthy and different stages of tumor and cancer skin tissue clearly indicates that this technique can be used for precancer and cancer diagnostics. This technique can be designed for real-time and on-line computer modeling and analysis of tissue changes.

  15. Fourier-transform infrared derivative spectroscopy with an improved signal-to-noise ratio.

    PubMed

    Fetterman, M R

    2005-09-01

    Infrared derivative spectroscopy is a useful technique for finding peaks hidden in broad spectral features. A data acquisition technique is shown that will improve the signal-to-noise ratio (SNR) of Fourier-transform infrared (FTIR) derivative spectroscopy. Typically, in a FTIR measurement one samples each point for the same time interval. The effect of using a graded time interval is studied. The simulations presented show that the SNR of first-derivative FTIR spectroscopy will improve by 15% and that the SNR of second-derivative FTIR will improve by 34%.

  16. [Near infrared spectroscopy study on water content in turbine oil].

    PubMed

    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.

  17. Portable laser-induced breakdown spectroscopy/diffuse reflectance hybrid spectrometer for analysis of inorganic pigments

    NASA Astrophysics Data System (ADS)

    Siozos, Panagiotis; Philippidis, Aggelos; Anglos, Demetrios

    2017-11-01

    A novel, portable spectrometer, combining two analytical techniques, laser-induced breakdown spectroscopy (LIBS) and diffuse reflectance spectroscopy, was developed with the aim to provide an enhanced instrumental and methodological approach with regard to the analysis of pigments in objects of cultural heritage. Technical details about the hybrid spectrometer and its operation are presented and examples are given relevant to the analysis of paint materials. Both LIBS and diffuse reflectance spectra in the visible and part of the near infrared, corresponding to several neat mineral pigment samples, were recorded and the complementary information was used to effectively distinguish different types of pigments even if they had similar colour or elemental composition. The spectrometer was also employed in the analysis of different paints on the surface of an ancient pottery sherd demonstrating the capabilities of the proposed hybrid diagnostic approach. Despite its instrumental simplicity and compact size, the spectrometer is capable of supporting analytical campaigns relevant to archaeological, historical or art historical investigations, particularly when quick data acquisition is required in the context of surveys of large numbers of objects and samples.

  18. Infrared Spectroscopy as a Tool to Study the Antioxidant Activity of Polyphenolic Compounds in Isolated Rat Enterocytes

    PubMed Central

    Barraza-Garza, Guillermo; Castillo-Michel, Hiram; de la Rosa, Laura A.; Martinez-Martinez, Alejandro; Pérez-León, Jorge A.; Cotte, Marine; Alvarez-Parrilla, Emilio

    2016-01-01

    The protective effect of different polyphenols, catechin (Cat), quercetin (Qc) (flavonoids), gallic acid (GA), caffeic acid (CfA), chlorogenic acid (ChA) (phenolic acids), and capsaicin (Cap), against H2O2-induced oxidative stress was evaluated in rat enterocytes using Attenuated Total Reflectance-Fourier Transform Infrared (ATR-FTIR) Spectroscopy and Fourier Transform Infrared Microspectroscopy (FTIRM), and results were compared to standard lipid peroxidation techniques: conjugated dienes (CD) and Thiobarbituric Acid Reactive Substances (TBARS). Analysis of ATR-FTIR and FTIRM spectral data allowed the simultaneous evaluation of the effects of H2O2 and polyphenols on lipid and protein oxidation. All polyphenols showed a protective effect against H2O2-induced oxidative stress in enterocytes, when administered before or after H2O2. Cat and capsaicin showed the highest protective effect, while phenolic acids had weaker effects and Qc presented a mild prooxidative effect (IR spectral profile of biomolecules between control and H2O2-treated cells) according to FTIR analyses. These results demonstrated the viability to use infrared spectroscopy to evaluate the oxidant and antioxidant effect of molecules in cell systems assays. PMID:27213031

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

    PubMed

    Brittain, Harry G

    2016-01-01

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

  20. Use of near infrared spectroscopy for the clinical monitoring of adult brain

    NASA Astrophysics Data System (ADS)

    Kirkpatrick, Peter J.; Smielewski, P.; Lam, J. M.; Al-Rawi, P.

    1996-10-01

    Adult near infrared spectroscopy (NIRS) is a potential method for noninvasively assessing changes in cerebral oxygenation. Unlike neonatal NIRS, access of light to the adult rain requires penetration through thick extracranial tissues, and hence detection of changed in cerebral chromophore concentration can only be achieved by using NIRS in the reflectance mode. This adds variables that are difficult to control. They include the effects of a different intraoptode distance, intersubject anatomical variation, and the influence of a pathological extra- to intracranial collateral blood supply. Although studies showing movements of oxyhemoglobin concentration following specific cerebral stimuli have been published, the separation of changes occurring in the extracranial and intracranial compartments remains a challenge. Experience with NIRS in the three adult clinical scenarios of carotid endarterectomy, head injury, and carbon dioxide stress testing is presented. The influence of extracranial contamination is demonstrated, as are the methods adopted to help control for extracranial blood flow changes. Provisional experience with spatially responded spectroscopy technology is also discussed.

  1. Development of techniques for advanced optical contamination measurement with internal reflection spectroscopy, phase 1, volume 1

    NASA Technical Reports Server (NTRS)

    Hayes, J. D.

    1972-01-01

    The feasibility of monitoring volatile contaminants in a large space simulation chamber using techniques of internal reflection spectroscopy was demonstrated analytically and experimentally. The infrared spectral region was selected as the operational spectral range in order to provide unique identification of the contaminants along with sufficient sensitivity to detect trace contaminant concentrations. It was determined theoretically that a monolayer of the contaminants could be detected and identified using optimized experimental procedures. This ability was verified experimentally. Procedures were developed to correct the attenuated total reflectance spectra for thick sample distortion. However, by using two different element designs the need for such correction can be avoided.

  2. Surface plasmon resonance near-infrared spectroscopy.

    PubMed

    Ikehata, Akifumi; Itoh, Tamitake; Ozaki, Yukihiro

    2004-11-01

    Near-infrared (NIR) spectroscopy is ill-suited to microanalysis because of its low absorptivity. We have developed a highly sensitive detection method for NIR spectroscopy based on absorption-sensitive surface plasmon resonance (SPR). The newly named SPR-NIR spectroscopy, which may open the way for NIR spectroscopy in microanalysis and surface science, is realized by an attachment of the Kretschmann configuration equipped with a mechanism for fine angular adjustment of incident light. The angular sweep of incident light enables us to make a tuning of a SPR peak for an absorption band of sample medium. From the dependences of wavelength, incident angle, and thickness of a gold film on the intensity of the SPR peak, it has been found that the absorbance can be enhanced by approximately 100 times compared with the absorbance obtained without the gold film under optimum conditions. This article reports the details of the experimental setup and the characteristics of absorption-sensitive SPR in the NIR region, together with some experimental results obtained by using it.

  3. Attenuated Total Reflection Fourier Transform Infrared Spectroscopy (ATR FT-IR) Mapping Coupled with Multivariate Curve Resolution (MCR) for Studying the Miscibility of Chlorobutyl Rubber/Polyamide-12 Blends.

    PubMed

    Tang, Yongjiao; Jing, Nan; Zhang, Pudun

    2015-11-01

    A series of chlorobutyl rubber/polyamide-12 (CIIR/PA-12) blends compatibilized by different amounts of maleic anhydride (MAH) grafted polypropylene (PP-g-MAH) were investigated by attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR) mapping. Multivariate curve resolution (MCR) was used to process the FT-IR images. Both the spectra of pure components in the blends and their concentration distributions in a micro-region were acquired. Our results demonstrated that the blend with 15 parts per hundred rubber PP-g-MAH showed the best miscibility. An amide interphase and an imide interphase were inferred by analyzing the spectra of MCR component 3 of the blends with and without PP-g-MAH, respectively. Correspondingly, two different compatibilizing mechanisms were proposed for these blends.

  4. Background-Limited Infrared-Submillimeter Spectroscopy (BLISS)

    NASA Technical Reports Server (NTRS)

    Bradford, Charles Matt

    2004-01-01

    The bulk of the cosmic far-infrared background light will soon be resolved into its individual sources with Spitzer, Astro-F, Herschel, and submm/mm ground-based cameras. The sources will be dusty galaxies at z approximately equal to 1-4. Their physical conditions and processes in these galaxies are directly probed with moderate-resolution spectroscopy from 20 micrometers to 1 mm. Currently large cold telescopes are being combined with sensitive direct detectors, offering the potential for mid-far-IR spectroscopy at the background limit (BLISS). The capability will allow routine observations of even modest high-redshift galaxies in a variety of lines. The BLISS instrument's capabilities are described in this presentation.

  5. Development of an ultra-compact mid-infrared attenuated total reflectance spectrophotometer

    NASA Astrophysics Data System (ADS)

    Kim, Dong Soo; Lee, Tae-Ro; Yoon, Gilwon

    2014-07-01

    Mid-infrared spectroscopy has been an important tool widely used for qualitative analysis in various fields. However, portable or personal use is size and cost prohibitive for either Fourier transform infrared or attenuated total reflectance (ATR) spectrophotometers. In this study, we developed an ultra-compact ATR spectrophotometer whose frequency band was 5.5-11.0 μm. We used miniature components, such as a light source fabricated by semiconductor technology, a linear variable filter, and a pyro-electric array detector. There were no moving parts. Optimal design based on two light sources, a zippered configuration of the array detector and ATR optics could produce absorption spectra that might be used for qualitative analysis. A microprocessor synchronized the pulsed light sources and detector, and all the signals were processed digitally. The size was 13.5×8.5×3.5 cm3 and the weight was 300 grams. Due to its low cost, our spectrophotometer can replace many online monitoring devices. Another application could be for a u-healthcare system installed in the bathroom or attached to a smartphone for monitoring substances in body fluids.

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

    PubMed

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

    2017-03-05

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

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

    Treesearch

    Thomas L. Eberhardt

    2009-01-01

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

  8. [Study on predicting sugar content and valid acidity of apples by near infrared diffuse reflectance technique].

    PubMed

    Liu, Yan-de; Ying, Yi-bin; Fu, Xia-ping

    2005-11-01

    The nondestructive method for quantifying sugar content (SC) and available acid (VA) of intact apples using diffuse near infrared reflectance and optical fiber sensing techniques were explored in the present research. The standard sample sets and prediction models were established by partial least squares analysis (PLS). A total of 120 Shandong Fuji apples were tested in the wave number of 12,500 - 4000 cm(-1) using Fourier transform near infrared spectroscopy. The results of the research indicated that the nondestructive quantification of SC and VA, gave a high correlation coefficient 0.970 and 0.906, a low root mean square error of prediction (RMSEP) 0.272 and 0.056 2, a low root mean square error of calibration (RMSEC) 0.261 and 0.0677, and a small difference between RMSEP and RMSEC 0.011 a nd 0.0115. It was suggested that the diffuse nearinfrared reflectance technique be feasible for nondestructive determination of apple sugar content in the wave number range of 10,341 - 5461 cm(-1) and for available acid in the wave number range of 10,341 - 3818 cm(-1).

  9. Developing visible and near-infrared reflectance spectroscopy to detect changes of the dermal collagen concentration

    NASA Astrophysics Data System (ADS)

    Wang, Chiao-Yi; Liao, Andy Ying Chi; Sung, Kung Bin

    2018-02-01

    Collagen provides skin structure integrity and its concentration is related to the severity of scars. The objective of this study is to develop a hand-held and relatively inexpensive system to detect changes of the dermal collagen concentration in vivo. Diffuse reflectance spectroscopy and two-layer diffusion model have often been used to quantify the collagen concentration and other optical properties of the skin. However, the influences of fat and muscle, which are just below the dermis, have not been thoroughly investigated. We applied Monte Carlo simulations to find source-detector separations most sensitive to changes in collagen absorption and identify four wavelengths between 650 nm and 1000 nm suitable for separating influences of other chromophores including melanin, oxyhemoglobin and deoxyhemoglobin. Our tissue model consisted of at least three layers including the epidermis, dermis and subcutaneous fat with an optional forth layer representing the muscle. Results showed that the reflectance of the three-layered tissue model differed significantly from that of the two-layered tissue model, and the additional muscle layer might also influence the reflectance depending on the thickness of the fat layer. In addition, whether scattering coefficients of the epidermis and dermis were the same significantly affected the reflectance. Differences in reflectance due to changes in the collagen concentration were distinct from those due to changes in scattering coefficients and other chromophores. Further in-vivo experiments are ongoing to to validate the proposed approach.

  10. Artifact Correction in Temperature-Dependent Attenuated Total Reflection Infrared (ATR-IR) Spectra.

    PubMed

    Sobieski, Brian; Chase, Bruce; Noda, Isao; Rabolt, John

    2017-08-01

    A spectral processing method was developed and tested for analyzing temperature-dependent attenuated total reflection infrared (ATR-IR) spectra of aliphatic polyesters. Spectra of a bio-based, biodegradable polymer, 3.9 mol% 3HHx poly[(R)-3-hydroxybutyrate- co-(R)-3-hydroxyhexanoate] (PHBHx), were analyzed and corrected prior to analysis using two-dimensional correlation spectroscopy (2D-COS). Removal of the temperature variation of diamond absorbance, correction of the baseline, ATR correction, and appropriate normalization were key to generating more reliable data. Both the processing steps and order were important. A comparison to differential scanning calorimetry (DSC) analysis indicated that the normalization method should be chosen with caution to avoid unintentional trends and distortions of the crystalline sensitive bands.

  11. Construction of Models for Nondestructive Prediction of Ingredient Contents in Blueberries by Near-infrared Spectroscopy Based on HPLC Measurements.

    PubMed

    Bai, Wenming; Yoshimura, Norio; Takayanagi, Masao; Che, Jingai; Horiuchi, Naomi; Ogiwara, Isao

    2016-06-28

    Nondestructive prediction of ingredient contents of farm products is useful to ship and sell the products with guaranteed qualities. Here, near-infrared spectroscopy is used to predict nondestructively total sugar, total organic acid, and total anthocyanin content in each blueberry. The technique is expected to enable the selection of only delicious blueberries from all harvested ones. The near-infrared absorption spectra of blueberries are measured with the diffuse reflectance mode at the positions not on the calyx. The ingredient contents of a blueberry determined by high-performance liquid chromatography are used to construct models to predict the ingredient contents from observed spectra. Partial least squares regression is used for the construction of the models. It is necessary to properly select the pretreatments for the observed spectra and the wavelength regions of the spectra used for analyses. Validations are necessary for the constructed models to confirm that the ingredient contents are predicted with practical accuracies. Here we present a protocol to construct and validate the models for nondestructive prediction of ingredient contents in blueberries by near-infrared spectroscopy.

  12. Enhanced visible and near-infrared capabilities of the JET mirror-linked divertor spectroscopy system

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lomanowski, B. A., E-mail: b.a.lomanowski@durham.ac.uk; Sharples, R. M.; Meigs, A. G.

    2014-11-15

    The mirror-linked divertor spectroscopy diagnostic on JET has been upgraded with a new visible and near-infrared grating and filtered spectroscopy system. New capabilities include extended near-infrared coverage up to 1875 nm, capturing the hydrogen Paschen series, as well as a 2 kHz frame rate filtered imaging camera system for fast measurements of impurity (Be II) and deuterium Dα, Dβ, Dγ line emission in the outer divertor. The expanded system provides unique capabilities for studying spatially resolved divertor plasma dynamics at near-ELM resolved timescales as well as a test bed for feasibility assessment of near-infrared spectroscopy.

  13. 7 CFR 801.7 - Reference methods and tolerances for near-infrared spectroscopy (NIRS) analyzers.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 7 2010-01-01 2010-01-01 false Reference methods and tolerances for near-infrared spectroscopy (NIRS) analyzers. 801.7 Section 801.7 Agriculture Regulations of the Department of Agriculture... methods and tolerances for near-infrared spectroscopy (NIRS) analyzers. (a) Reference methods. (1) The...

  14. Laser-induced breakdown spectroscopy using mid-infrared femtosecond pulses

    DOE PAGES

    Hartig, K. C.; Colgan, J.; Kilcrease, D. P.; ...

    2015-07-30

    Here, we report on a laser-induced breakdown spectroscopy (LIBS) experiment driven by mid-infrared (2.05-μm) fs pulses, in which time-resolved emission spectra of copper were studied. Ab-initio modeling is consistent with the results of new fs measurements at 2.05 μm and traditional 800-nm fs-LIBS. Ablation by mid-infrared fs pulses results in a plasma with a lower plasma density and temperature compared to fs-LIBS performed at shorter laser wavelength. LIBS driven by mid-infrared fs pulses results in a signal-to-background ratio ~50% greater and a signal-to-noise ratio ~40% lower than fs-LIBS at near-infrared laser wavelength.

  15. Comparison of Attenuated Total Reflectance Mid-Infrared, Near Infrared, and 1H-Nuclear Magnetic Resonance Spectroscopies for the Determination of Coffee's Geographical Origin.

    PubMed

    Medina, Jessica; Caro Rodríguez, Diana; Arana, Victoria A; Bernal, Andrés; Esseiva, Pierre; Wist, Julien

    2017-01-01

    The sensorial properties of Colombian coffee are renowned worldwide, which is reflected in its market value. This raises the threat of fraud by adulteration using coffee grains from other countries, thus creating a demand for robust and cost-effective methods for the determination of geographical origin of coffee samples. Spectroscopic techniques such as Nuclear Magnetic Resonance (NMR), near infrared (NIR), and mid-infrared (mIR) have arisen as strong candidates for the task. Although a body of work exists that reports on their individual performances, a faithful comparison has not been established yet. We evaluated the performance of 1 H-NMR, Attenuated Total Reflectance mIR (ATR-mIR), and NIR applied to fraud detection in Colombian coffee. For each technique, we built classification models for discrimination by species ( C. arabica versus C. canephora (or robusta )) and by origin (Colombia versus other C. arabica ) using a common set of coffee samples. All techniques successfully discriminated samples by species, as expected. Regarding origin determination, ATR-mIR and 1 H-NMR showed comparable capacity to discriminate Colombian coffee samples, while NIR fell short by comparison. In conclusion, ATR-mIR, a less common technique in the field of coffee adulteration and fraud detection, emerges as a strong candidate, faster and with lower cost compared to 1 H-NMR and more discriminating compared to NIR.

  16. Comparison of Attenuated Total Reflectance Mid-Infrared, Near Infrared, and 1H-Nuclear Magnetic Resonance Spectroscopies for the Determination of Coffee's Geographical Origin

    PubMed Central

    Caro Rodríguez, Diana; Arana, Victoria A.; Bernal, Andrés; Esseiva, Pierre

    2017-01-01

    The sensorial properties of Colombian coffee are renowned worldwide, which is reflected in its market value. This raises the threat of fraud by adulteration using coffee grains from other countries, thus creating a demand for robust and cost-effective methods for the determination of geographical origin of coffee samples. Spectroscopic techniques such as Nuclear Magnetic Resonance (NMR), near infrared (NIR), and mid-infrared (mIR) have arisen as strong candidates for the task. Although a body of work exists that reports on their individual performances, a faithful comparison has not been established yet. We evaluated the performance of 1H-NMR, Attenuated Total Reflectance mIR (ATR-mIR), and NIR applied to fraud detection in Colombian coffee. For each technique, we built classification models for discrimination by species (C. arabica versus C. canephora (or robusta)) and by origin (Colombia versus other C. arabica) using a common set of coffee samples. All techniques successfully discriminated samples by species, as expected. Regarding origin determination, ATR-mIR and 1H-NMR showed comparable capacity to discriminate Colombian coffee samples, while NIR fell short by comparison. In conclusion, ATR-mIR, a less common technique in the field of coffee adulteration and fraud detection, emerges as a strong candidate, faster and with lower cost compared to 1H-NMR and more discriminating compared to NIR. PMID:29201055

  17. [Study on Identification of Three Medicinal Plant Leaves from Elaeagnus Genus by Infrared Spectroscopy].

    PubMed

    Zhang, Fei; Li, Lu-yang; Ding, Qi; Hu, Ji-qing; Long, Wei-fang; Wan, Ding-rong

    2015-01-01

    To study and identify the three species of dry medicinal plant leaves trom Elaeagnus genus (E. pungens, E. lanceolata and E. henryi) by Infrared Spectroscopy(IR). Fourier transform infrared spectroscopy and second derivative infrared spectroscopy were used to study and compare the characteristics of leaves of three Elaeagnus medicinal plants. The IR spectra and second derivative infrared spectra of the three Elaeagnus plants leaves were similar on the whole, the intensity or ratio of intensity of some absorption peaks still had certain distinctions, and the differences of the second derivative infrared spectra were more obvious. There were only slight differences between large and small leaf type of samples of Elaeagnus lanceolata; the differences of the plant leaves of one species collected in different harvest periods were far smaller than those of others belonging to the same genus. IR can be relatively reliably used for identification of the three Elaeagnus leaves.

  18. On the prediction of threshold friction velocity of wind erosion using soil reflectance spectroscopy

    NASA Astrophysics Data System (ADS)

    Li, Junran; Flagg, Cody; Okin, Gregory S.; Painter, Thomas H.; Dintwe, Kebonye; Belnap, Jayne

    2015-12-01

    Current approaches to estimate threshold friction velocity (TFV) of soil particle movement, including both experimental and empirical methods, suffer from various disadvantages, and they are particularly not effective to estimate TFVs at regional to global scales. Reflectance spectroscopy has been widely used to obtain TFV-related soil properties (e.g., moisture, texture, crust, etc.), however, no studies have attempted to directly relate soil TFV to their spectral reflectance. The objective of this study was to investigate the relationship between soil TFV and soil reflectance in the visible and near infrared (VIS-NIR, 350-2500 nm) spectral region, and to identify the best range of wavelengths or combinations of wavelengths to predict TFV. Threshold friction velocity of 31 soils, along with their reflectance spectra and texture were measured in the Mojave Desert, California and Moab, Utah. A correlation analysis between TFV and soil reflectance identified a number of isolated, narrow spectral domains that largely fell into two spectral regions, the VIS area (400-700 nm) and the short-wavelength infrared (SWIR) area (1100-2500 nm). A partial least squares regression analysis (PLSR) confirmed the significant bands that were identified by correlation analysis. The PLSR further identified the strong relationship between the first-difference transformation and TFV at several narrow regions around 1400, 1900, and 2200 nm. The use of PLSR allowed us to identify a total of 17 key wavelengths in the investigated spectrum range, which may be used as the optimal spectral settings for estimating TFV in the laboratory and field, or mapping of TFV using airborne/satellite sensors.

  19. Red and near-infrared spectral reflectance of snow

    NASA Technical Reports Server (NTRS)

    Obrien, H. W.; Munis, R. H.

    1975-01-01

    The spectral reflectance of snow in the range of 0.60 to 2.50 microns wavelengths was studied in a cold laboratory using natural snow and simulated preparations of snow. A white barium sulfate powder was used as the standard for comparison. The high reflectance (usually nearly 100%) of fresh natural snow in visible wavelengths declines rapidly at wavelengths longer than the visible, as the spectral absorption coefficients of ice increase. Aging snow becomes only somewhat less reflective than fresh snow in the visible region and usually retains a reflectance greater than 80%. In the near infrared, aging snow tends to become considerably less reflective than fresh snow.

  20. Mid-infrared fibre evanescent wave spectroscopy of serum allows fingerprinting of the hepatic metabolic status in mice.

    PubMed

    Le Corvec, Maëna; Allain, Coralie; Lardjane, Salim; Cavey, Thibault; Turlin, Bruno; Fautrel, Alain; Begriche, Karima; Monbet, Valérie; Fromenty, Bernard; Leroyer, Patricia; Guggenbuhl, Pascal; Ropert, Martine; Sire, Olivier; Loréal, Olivier

    2016-10-24

    Non-alcoholic fatty liver disease is associated with obesity, diabetes, and metabolic syndrome. The detection of systemic metabolic changes associated with alterations in the liver status during non-alcoholic fatty liver disease could improve patient follow-up. The aim of the present study was to evaluate the potential of mid-infrared fibre evanescent wave spectroscopy as a minimum-invasive method for evaluating the liver status during non-alcoholic fatty liver disease. Seventy-five mice were subjected to a control, high-fat or high-fat-high carbohydrate diets. We analysed the serum biochemical parameters and mRNA levels of hepatic genes by quantitative RT-PCR. Steatosis was quantified by image analysis. The mid-infrared spectra were acquired from serum, and then analysed to develop a predictive model of the steatosis level. Animals subjected to enriched diets were obese. Hepatic steatosis was found in all animals. The relationship between the spectroscopy-predicted and observed levels of steatosis, expressed as percentages of the liver biopsy area, was not linear. A transition around 10% steatosis was observed, leading us to consider two distinct predictive models (<10% and >10%) based on two different sets of discriminative spectral variables. The model performance was evaluated using random cross-validation (10%). The hypothesis that additional metabolic changes occur beyond this transition was supported by the fact that it was associated with increased serum ALT levels, and Col1α1 chain mRNA levels. Our data suggest that mid-infrared spectroscopy combined with statistical analysis allows identifying serum mid-infrared signatures that reflect the liver status during non-alcoholic fatty liver disease.

  1. Fourier Transform Infrared Spectroscopy (FTIR) and Multivariate Analysis for Identification of Different Vegetable Oils Used in Biodiesel Production

    PubMed Central

    Mueller, Daniela; Ferrão, Marco Flôres; Marder, Luciano; da Costa, Adilson Ben; de Cássia de Souza Schneider, Rosana

    2013-01-01

    The main objective of this study was to use infrared spectroscopy to identify vegetable oils used as raw material for biodiesel production and apply multivariate analysis to the data. Six different vegetable oil sources—canola, cotton, corn, palm, sunflower and soybeans—were used to produce biodiesel batches. The spectra were acquired by Fourier transform infrared spectroscopy using a universal attenuated total reflectance sensor (FTIR-UATR). For the multivariate analysis principal component analysis (PCA), hierarchical cluster analysis (HCA), interval principal component analysis (iPCA) and soft independent modeling of class analogy (SIMCA) were used. The results indicate that is possible to develop a methodology to identify vegetable oils used as raw material in the production of biodiesel by FTIR-UATR applying multivariate analysis. It was also observed that the iPCA found the best spectral range for separation of biodiesel batches using FTIR-UATR data, and with this result, the SIMCA method classified 100% of the soybean biodiesel samples. PMID:23539030

  2. Prediction of iron oxide contents using diffuse reflectance spectroscopy

    NASA Astrophysics Data System (ADS)

    Marques, José, Jr.; Arantes Camargo, Livia

    2015-04-01

    Determining soil iron oxides using conventional analysis is relatively unfeasible when large areas are mapped, with the aim of characterizing spatial variability. Diffuse reflectance spectroscopy (DRS) is rapid, less expensive, non-destructive and sometimes more accurate than conventional analysis. Furthermore, this technique allows the simultaneous characterization of many soil attributes with agronomic and environmental relevance. This study aims to assess the DRS capability to predict iron oxides content -hematite and goethite - , characterizing their spatial variability in soils of Brazil. Soil samples collected from an 800-hectare area were scanned in the visible and near-infrared spectral range. Moreover, chemometric calibration was obtained through partial least-squares regression (PLSR). Then, spatial distribution maps of the attributes were constructed using predicted values from calibrated models through geostatistical methods. The studied area presented soils with varied contents of iron oxides as examples for the Oxisols and Entisols. In the spectra of each soil is observed that the reflectance decreases with the content of iron oxides present in the soil. In soils with a high content of iron oxides can be observed more pronounced concavities between 380 and 1100 nm which are characteristic of the presence of these oxides. In soils with higher reflectance it were observed concavity characteristics due to the presence of kaolinite, in agreement with the low iron contents of those soils. The best accuracy of prediction models [residual prediction deviation (RPD) = 1.7] was obtained for goethite within the visible region (380-800 nm), and for hematite (RPD = 2.0) within the visible near infrared (380-2300 nm). The maps of goethite and hematite predicted showed the spatial distribution pattern similar to the maps of clay and iron extracted by dithionite-citrate-bicarbonate, being consistent with the iron oxide contents of soils present in the study area

  3. Applicability of a Diffuse Reflectance Infrared Fourier Transform handheld spectrometer to perform in situ analyses on Cultural Heritage materials

    NASA Astrophysics Data System (ADS)

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

    2014-08-01

    This work studies the applicability of a Diffuse Reflectance Infrared Fourier Transform handheld device to perform in situ analyses on Cultural Heritage assets. This portable diffuse reflectance spectrometer has been used to characterise and diagnose the conservation state of (a) building materials of the Guevara Palace (15th century, Segura, Basque Country, Spain) and (b) different 19th century wallpapers manufactured by the Santa Isabel factory (Vitoria-Gasteiz, Basque Country, Spain) and by the well known Dufour and Leroy manufacturers (Paris, France), all of them belonging to the Torre de los Varona Castle (Villanañe, Basque Country, Spain). In all cases, in situ measurements were carried out and also a few samples were collected and measured in the laboratory by diffuse reflectance spectroscopy (DRIFT) in order to validate the information obtained by the handheld instrument. In the analyses performed in situ, distortions in the diffuse reflectance spectra can be observed due to the presence of specular reflection, showing the inverted bands caused by the Reststrahlen effect, in particular on those IR bands with the highest absorption coefficients. This paper concludes that the results obtained in situ by a diffuse reflectance handheld device are comparable to those obtained with laboratory diffuse reflectance spectroscopy equipment and proposes a few guidelines to acquire good spectra in the field, minimising the influence caused by the specular reflection.

  4. Quantitative analysis of bayberry juice acidity based on visible and near-infrared spectroscopy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Shao Yongni; He Yong; Mao Jingyuan

    Visible and near-infrared (Vis/NIR) reflectance spectroscopy has been investigated for its ability to nondestructively detect acidity in bayberry juice. What we believe to be a new, better mathematic model is put forward, which we have named principal component analysis-stepwise regression analysis-backpropagation neural network (PCA-SRA-BPNN), to build a correlation between the spectral reflectivity data and the acidity of bayberry juice. In this model, the optimum network parameters,such as the number of input nodes, hidden nodes, learning rate, and momentum, are chosen by the value of root-mean-square (rms) error. The results show that its prediction statistical parameters are correlation coefficient (r) ofmore » 0.9451 and root-mean-square error of prediction(RMSEP) of 0.1168. Partial least-squares (PLS) regression is also established to compare with this model. Before doing this, the influences of various spectral pretreatments (standard normal variate, multiplicative scatter correction, S. Golay first derivative, and wavelet package transform) are compared. The PLS approach with wavelet package transform preprocessing spectra is found to provide the best results, and its prediction statistical parameters are correlation coefficient (r) of 0.9061 and RMSEP of 0.1564. Hence, these two models are both desirable to analyze the data from Vis/NIR spectroscopy and to solve the problem of the acidity prediction of bayberry juice. This supplies basal research to ultimately realize the online measurements of the juice's internal quality through this Vis/NIR spectroscopy technique.« less

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

    NASA Astrophysics Data System (ADS)

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

    2015-01-01

    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: Primary functional groups estimators EAmideI/II - intensity ratios of Amide I Cdbnd O stretching vibration to Amide II Nsbnd H in-plane bending and Csbnd N stretching vibrations A1620/A1514. ECOOH - band 1318 cm-1 integral to band integral of CH3 bending vibration band located at 1442 cm-1P1318/P1442. Secondary conformational estimators EcCdbndO2 - intensity ratios within Amide I Cdbnd 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.

  6. Characterization of the functional near-infrared spectroscopy response to nociception in a pediatric population.

    PubMed

    Olbrecht, Vanessa A; Jiang, Yifei; Viola, Luigi; Walter, Charlotte M; Liu, Hanli; Kurth, Charles D

    2018-02-01

    Near-infrared spectroscopy can interrogate functional optical signal changes in regional brain oxygenation and blood volume to nociception analogous to functional magnetic resonance imaging. This exploratory study aimed to characterize the near-infrared spectroscopy signals for oxy-, deoxy-, and total hemoglobin from the brain in response to nociceptive stimulation of varying intensity and duration, and after analgesic and neuromuscular paralytic in a pediatric population. We enrolled children 6 months-21 years during propofol sedation before surgery. The near-infrared spectroscopy sensor was placed on the forehead and nociception was produced from an electrical current applied to the wrist. We determined the near-infrared spectroscopy signal response to increasing current intensity and duration, and after fentanyl, sevoflurane, and neuromuscular paralytic. Heart rate and arm movement during electrical stimulation was also recorded. The near-infrared spectroscopy signals for oxy-, deoxy-, and total hemoglobin were calculated as optical density*time (area under curve). During electrical stimulation, nociception was evident: tachycardia and arm withdrawal was observed that disappeared after fentanyl and sevoflurane, whereas after paralytic, tachycardia persisted while arm withdrawal disappeared. The near-infrared spectroscopy signals for oxy-, deoxy-, and total hemoglobin increased during stimulation and decreased after stimulation; the areas under the curves were greater for stimulations 30 mA vs 15 mA (13.9 [5.6-22.2], P = .0021; 5.6 [0.8-10.5], P = .0254, and 19.8 [10.5-29.1], P = .0002 for HbO 2 , Hb, and Hb T , respectively), 50 Hz vs 1 Hz (17.2 [5.8-28.6], P = .0046; 7.5 [0.7-14.3], P = .0314, and 21.9 [4.2-39.6], P = .0177 for HbO 2 , Hb, and Hb T , respectively) and 45 seconds vs 15 seconds (16.3 [3.4-29.2], P = .0188 and 22.0 [7.5-36.5], P = .0075 for HbO 2 and Hb T , respectively); the areas under the curves were attenuated by

  7. In Situ Infrared Spectroscopy of Oligoaniline Intermediates Created under Alkaline Conditions.

    PubMed

    Šeděnková, Ivana; Stejskal, Jaroslav; Trchová, Miroslava

    2014-12-26

    The progress of the oxidation of aniline with ammonium peroxydisulfate in an alkaline aqueous medium has been monitored in situ by attenuated total reflection (ATR) Fourier transform infrared spectroscopy. The growth of the microspheres and of the film at the ATR crystal surface, as well as the changes proceeding in the surrounding aqueous medium, are reflected in the spectra. The evolution of the spectra and the changes in the molecular structure occurring during aniline oxidation in alkaline medium are discussed with the help of differential spectra. Several processes connected with the various stages of aniline oxidation were distinguished. The progress of hydrolysis of the aniline in water and further an oxidation of aminophenol to benzoquinone imines in the presence of peroxydisulfate in alkaline medium have been detected in the spectra in real time. The precipitated solid oxidation product was analyzed by mass spectrometry. It is composed of oligomers, mainly trimers to octamers, of various molecular structures incorporating in addition to aniline constitutional units also p-benzoquinone or p-benzoquinoneimine moieties.

  8. Numerical simulation of reflective infrared absorber based on metal and dielectric nanorings

    NASA Astrophysics Data System (ADS)

    Wei, Dong; Zhang, Guizhong; Ding, Xin; Yao, Jianquan

    2018-04-01

    We propose a subwavelength micro-structure of /metal-ring/dielectric-ring/metal-substrate/ for infrared absorber, and numerically simulate its spectral reflectance in the infrared regime. Besides its pragmatic fabrication, this nanoring structure is characterized by excellent infrared reflectance, angle and polarization insensitivities and large tunability. Based upon the nanoring structure, a multilayered nanoring structure is demonstrated to be able to further tune the resonance wavelength. We also use an area-corrected plasmon polariton model to decipher the resonance wavelengths.

  9. Non-destructive evaluation of polyolefin thermal aging using infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Fifield, Leonard S.; Shin, Yongsoon; Simmons, Kevin L.

    2017-04-01

    Fourier transform infrared (FTIR) spectroscopy is an information-rich method that reveals chemical bonding near the surface of polymer composites. FTIR can be used to verify composite composition, identify chemical contaminants and expose composite moisture content. Polymer matrix changes due to thermal exposure including loss of additives, chain scission, oxidation and changes in crystallinity may also be determined using FTIR spectra. Portable handheld instruments using non-contact reflectance or surface contact attenuated total reflectance (ATR) may be used for nondestructive evaluation (NDE) of thermal aging in polymer and composite materials of in-service components. We report the use of ATR FTIR to track oxidative thermal aging in ethylene-propylene rubber (EPR) and chlorinated polyethylene (CPE) materials used in medium voltage nuclear power plant electrical cable insulation and jacketing. Mechanical property changes of the EPR and CPE materials with thermal degradation for correlation with FTIR data are tracked using indenter modulus (IM) testing. IM is often used as a local NDE metric of cable jacket health. The FTIR-determined carbonyl index was found to increase with IM and may be a valuable NDE metric with advantages over IM for assessing cable remaining useful life.

  10. Non-Destructive Evaluation of Polyolefin Thermal Aging Using Infrared Spectroscopy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Fifield, Leonard S.; Shin, Yongsoon; Simmons, Kevin L.

    Fourier transform infrared (FTIR) spectroscopy is an information-rich method that reveals chemical bonding near the surface of polymer composites. FTIR can be used to verify composite composition, identify chemical contaminants and expose composite moisture content. Polymer matrix changes due to thermal exposure including loss of additives, chain scission, oxidation and changes in crystallinity may also be determined using FTIR spectra. Portable handheld instruments using non-contact reflectance or surface contact attenuated total reflectance (ATR) may be used for non-destructive evaluation (NDE) of thermal aging in polymer and composite materials of in-service components. We report the use of ATR FTIR to trackmore » oxidative thermal aging in ethylene-propylene rubber (EPR) and chlorinated polyethylene (CPE) materials used in medium voltage nuclear power plant electrical cable insulation and jacketing. Mechanical property changes of the EPR and CPE materials with thermal degradation for correlation with FTIR data are tracked using indenter modulus (IM) testing. IM is often used as a local NDE metric of cable jacket health. The FTIR-determined carbonyl index was found to increase with IM and may be a valuable NDE metric with advantages over IM for assessing cable remaining useful life.« less

  11. Mesenteric near-infrared spectroscopy and risk of gastrointestinal complications in infants undergoing surgery for congenital heart disease.

    PubMed

    Iliopoulos, Ilias; Branco, Ricardo G; Brinkhuis, Nadine; Furck, Anke; LaRovere, Joan; Cooper, David S; Pathan, Nazima

    2016-04-01

    We hypothesised that lower mesenteric near-infrared spectroscopy values would be associated with a greater incidence of gastrointestinal complications in children weighing <10 kg who were recovering from cardiac surgery. We evaluated mesenteric near-infrared spectroscopy, central venous oxygen saturation, and arterial blood gases for 48 hours post-operatively. Enteral feeding intake, gastrointestinal complications, and markers of organ dysfunction were monitored for 7 days. A total of 50 children, with median age of 16.7 (3.2-31.6) weeks, were studied. On admission, the average mesenteric near-infrared spectroscopy value was 71±18%, and the systemic oxygen saturation was 93±7.5%. Lower admission mesenteric near-infrared spectroscopy correlated with longer time to establish enteral feeds (r=-0.58, p<0.01) and shorter duration of feeds at 7 days (r=0.48, p<0.01). Children with gastrointestinal complications had significantly lower admission mesenteric near-infrared spectroscopy (58±18% versus 73±17%, p=0.01) and higher mesenteric arteriovenous difference of oxygen at admission [39 (23-47) % versus 19 (4-27) %, p=0.02]. Based on multiple logistic regression, admission mesenteric near-infrared spectroscopy was independently associated with gastrointestinal complications (Odds ratio, 0.95; 95% confidence interval, 0.93-0.97; p=0.03). Admission mesenteric near-infrared spectroscopy showed an area under the receiver operating characteristic curve of 0.76 to identify children who developed gastrointestinal complications, with a suggested cut-off value of 72% (78% sensitivity, 68% specificity). In this pilot study, we conclude that admission mesenteric near-infrared spectroscopy is associated with gastrointestinal complications and enteral feeding tolerance in children after cardiac surgery.

  12. Mid-infrared absorption spectroscopy using quantum cascade lasers

    NASA Astrophysics Data System (ADS)

    Haibach, Fred; Erlich, Adam; Deutsch, Erik

    2011-06-01

    Block Engineering has developed an absorption spectroscopy system based on widely tunable Quantum Cascade Lasers (QCL). The QCL spectrometer rapidly cycles through a user-selected range in the mid-infrared spectrum, between 6 to 12 μm (1667 to 833 cm-1), to detect and identify substances on surfaces based on their absorption characteristics from a standoff distance of up to 2 feet with an eye-safe laser. It can also analyze vapors and liquids in a single device. For military applications, the QCL spectrometer has demonstrated trace explosive, chemical warfare agent (CWA), and toxic industrial chemical (TIC) detection and analysis. The QCL's higher power density enables measurements from diffuse and highly absorbing materials and substrates. Other advantages over Fourier Transform Infrared (FTIR) spectroscopy include portability, ruggedness, rapid analysis, and the ability to function from a distance through free space or a fiber optic probe. This paper will discuss the basic technology behind the system and the empirical data on various safety and security applications.

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

    PubMed

    Żarnowiec, Paulina; Czerwonka, Grzegorz; Kaca, Wiesław

    2017-01-01

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

  14. Infrared spectroscopy of Mercury analogue materials under simulated Mercury surface temperature conditions

    NASA Astrophysics Data System (ADS)

    Reitze, Maximilian; Morlok, Andreas; Hiesinger, Harald; Weber, Iris; Stojic, Aleksandra

    2017-04-01

    Infrared spectroscopy is a powerful technique for the exploration of planetary surfaces with remote sensing observations [e.g., 1]. The MERTIS (Mercury Radiometer and Thermal Infrared Spectrometer) instrument onboard the BepiColombo spacecraft is designed to explore the surface mineralogy of Mercury in the wavelength region from 7 μ m to 14 μ m [2]. Mercury's surface reaches dayside temperatures of about 700 K [3]. It is well known that bondings between atoms change with temperature, resulting in infrared spectra changes with temperature [4]. In particular, rock-forming minerals like silicates show distinct absorption bands in the infrared due to molecular vibrations, for example, of Si-O bondings [4]. To accurately understand and correctly interpret returned MERTIS data, it is necessary to collect laboratory data of analogue materials under condition similar to Mercury [5]. It is known from previous investigations [5] that the Reststrahlenbands of olivine shift with temperature. In this work we report on temperature effects on Mercury analogue materials in ambient air. At the IRIS (Infrared & Raman for Interplanetary Spectroscopy) laboratory in Münster we used a Bruker VERTEX 70v IR spectrometer together with a Harrick heating stage in a Praying Mantis Diffuse Reflectance Accessory to measure mid-infrared reflectance of mineral powder samples with different grain sizes at increasing temperatures. We report on our spectral results for a natural olivine with Fo91 with a grain size range between 63 μ m and 125 μ m as well as a natural labradorite with a grain size range between 90 μ m and 125 μ m. Spectra were collected at 26, 75, 150, 200, 250, 300, and 350 degrees Celsius with a liquid nitrogen cooled MCT detector under normal ambient pressure. To ensure complete thermal equilibrium of our measured samples, we heated them to higher temperatures and subsequently cooled them to the temperatures at which the spectra were taken. For background calibration, we

  15. An Inorganic Laboratory Experiment Involving Photochemistry, Liquid Chromatography, and Infrared Spectroscopy.

    ERIC Educational Resources Information Center

    Post, Elroy W.

    1980-01-01

    Presents an experiment involving photochemical legand displacement on a metal carbonyl, separation of the product mixture by chromotography, and identification of the components by use of infrared spectroscopy and group theory. The chromatography and spectroscopy are combined as complementary tools in this experiment. (Author/JN)

  16. ASTM clustering for improving coal analysis by near-infrared spectroscopy.

    PubMed

    Andrés, J M; Bona, M T

    2006-11-15

    Multivariate analysis techniques have been applied to near-infrared (NIR) spectra coals to investigate the relationship between nine coal properties (moisture (%), ash (%), volatile matter (%), fixed carbon (%), heating value (kcal/kg), carbon (%), hydrogen (%), nitrogen (%) and sulphur (%)) and the corresponding predictor variables. In this work, a whole set of coal samples was grouped into six more homogeneous clusters following the ASTM reference method for classification prior to the application of calibration methods to each coal set. The results obtained showed a considerable improvement of the error determination compared with the calibration for the whole sample set. For some groups, the established calibrations approached the quality required by the ASTM/ISO norms for laboratory analysis. To predict property values for a new coal sample it is necessary the assignation of that sample to its respective group. Thus, the discrimination and classification ability of coal samples by Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) in the NIR range was also studied by applying Soft Independent Modelling of Class Analogy (SIMCA) and Linear Discriminant Analysis (LDA) techniques. Modelling of the groups by SIMCA led to overlapping models that cannot discriminate for unique classification. On the other hand, the application of Linear Discriminant Analysis improved the classification of the samples but not enough to be satisfactory for every group considered.

  17. Generalized theoretical method for the interaction between arbitrary nonuniform electric field and molecular vibrations: Toward near-field infrared spectroscopy and microscopy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Iwasa, Takeshi, E-mail: tiwasa@mail.sci.hokudai.ac.jp; Takenaka, Masato; Taketsugu, Tetsuya

    A theoretical method to compute infrared absorption spectra when a molecule is interacting with an arbitrary nonuniform electric field such as near-fields is developed and numerically applied to simple model systems. The method is based on the multipolar Hamiltonian where the light-matter interaction is described by a spatial integral of the inner product of the molecular polarization and applied electric field. The computation scheme is developed under the harmonic approximation for the molecular vibrations and the framework of modern electronic structure calculations such as the density functional theory. Infrared reflection absorption and near-field infrared absorption are considered as model systems.more » The obtained IR spectra successfully reflect the spatial structure of the applied electric field and corresponding vibrational modes, demonstrating applicability of the present method to analyze modern nanovibrational spectroscopy using near-fields. The present method can use arbitral electric fields and thus can integrate two fields such as computational chemistry and electromagnetics.« less

  18. Generalized theoretical method for the interaction between arbitrary nonuniform electric field and molecular vibrations: Toward near-field infrared spectroscopy and microscopy.

    PubMed

    Iwasa, Takeshi; Takenaka, Masato; Taketsugu, Tetsuya

    2016-03-28

    A theoretical method to compute infrared absorption spectra when a molecule is interacting with an arbitrary nonuniform electric field such as near-fields is developed and numerically applied to simple model systems. The method is based on the multipolar Hamiltonian where the light-matter interaction is described by a spatial integral of the inner product of the molecular polarization and applied electric field. The computation scheme is developed under the harmonic approximation for the molecular vibrations and the framework of modern electronic structure calculations such as the density functional theory. Infrared reflection absorption and near-field infrared absorption are considered as model systems. The obtained IR spectra successfully reflect the spatial structure of the applied electric field and corresponding vibrational modes, demonstrating applicability of the present method to analyze modern nanovibrational spectroscopy using near-fields. The present method can use arbitral electric fields and thus can integrate two fields such as computational chemistry and electromagnetics.

  19. Authentication of the botanical and geographical origin of honey by mid-infrared spectroscopy.

    PubMed

    Ruoff, Kaspar; Luginbühl, Werner; Künzli, Raphael; Iglesias, María Teresa; Bogdanov, Stefan; Bosset, Jacques Olivier; von der Ohe, Katharina; von der Ohe, Werner; Amado, Renato

    2006-09-06

    The potential of Fourier transform mid-infrared spectroscopy (FT-MIR) using an attenuated total reflectance (ATR) cell was evaluated for the authentication of 11 unifloral (acacia, alpine rose, chestnut, dandelion, heather, lime, rape, fir honeydew, metcalfa honeydew, oak honeydew) and polyfloral honey types (n = 411 samples) previously classified with traditional methods such as chemical, pollen, and sensory analysis. Chemometric evaluation of the spectra was carried out by applying principal component analysis and linear discriminant analysis, the error rates of the discriminant models being calculated by using Bayes' theorem. The error rates ranged from <0.1% (polyfloral and heather honeys as well as honeydew honeys from metcalfa, oak, and fir) to 8.3% (alpine rose honey) in both jackknife classification and validation, depending on the honey type considered. This study indicates that ATR-MIR spectroscopy is a valuable tool for the authentication of the botanical origin and quality control and may also be useful for the determination of the geographical origin of honey.

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

    NASA Astrophysics Data System (ADS)

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

    2017-06-01

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

  1. Infrared Reflectance Analysis of Epitaxial n-Type Doped GaN Layers Grown on Sapphire.

    PubMed

    Tsykaniuk, Bogdan I; Nikolenko, Andrii S; Strelchuk, Viktor V; Naseka, Viktor M; Mazur, Yuriy I; Ware, Morgan E; DeCuir, Eric A; Sadovyi, Bogdan; Weyher, Jan L; Jakiela, Rafal; Salamo, Gregory J; Belyaev, Alexander E

    2017-12-01

    Infrared (IR) reflectance spectroscopy is applied to study Si-doped multilayer n + /n 0 /n + -GaN structure grown on GaN buffer with GaN-template/sapphire substrate. Analysis of the investigated structure by photo-etching, SEM, and SIMS methods showed the existence of the additional layer with the drastic difference in Si and O doping levels and located between the epitaxial GaN buffer and template. Simulation of the experimental reflectivity spectra was performed in a wide frequency range. It is shown that the modeling of IR reflectance spectrum using 2 × 2 transfer matrix method and including into analysis the additional layer make it possible to obtain the best fitting of the experimental spectrum, which follows in the evaluation of GaN layer thicknesses which are in good agreement with the SEM and SIMS data. Spectral dependence of plasmon-LO-phonon coupled modes for each GaN layer is obtained from the spectral dependence of dielectric of Si doping impurity, which is attributed to compensation effects by the acceptor states.

  2. Quantitative analysis of curcumin-loaded alginate nanocarriers in hydrogels using Raman and attenuated total reflection infrared spectroscopy.

    PubMed

    Miloudi, Lynda; Bonnier, Franck; Bertrand, Dominique; Byrne, Hugh J; Perse, Xavier; Chourpa, Igor; Munnier, Emilie

    2017-07-01

    Core-shell nanocarriers are increasingly being adapted in cosmetic and dermatological fields, aiming to provide an increased penetration of the active pharmaceutical or cosmetic ingredients (API and ACI) through the skin. In the final form, the nanocarriers (NC) are usually prepared in hydrogels, conferring desired viscous properties for topical application. Combined with the high chemical complexity of the encapsulating system itself, involving numerous ingredients to form a stable core and quantifying the NC and/or the encapsulated active without labor-intensive and destructive methods remains challenging. In this respect, the specific molecular fingerprint obtained from vibrational spectroscopy analysis could unambiguously overcome current obstacles in the development of fast and cost-effective quality control tools for NC-based products. The present study demonstrates the feasibility to deliver accurate quantification of the concentrations of curcumin (ACI)-loaded alginate nanocarriers in hydrogel matrices, coupling partial least square regression (PLSR) to infrared (IR) absorption and Raman spectroscopic analyses. With respective root mean square errors of 0.1469 ± 0.0175% w/w and 0.4462 ± 0.0631% w/w, both approaches offer acceptable precision. Further investigation of the PLSR results allowed to highlight the different selectivity of each approach, indicating only IR analysis delivers direct monitoring of the NC through the quantification of the Labrafac®, the main NC ingredient. Raman analyses are rather dominated by the contribution of the ACI which opens numerous perspectives to quantify the active molecules without interferences from the complex core-shell encapsulating systems thus positioning the technique as a powerful analytical tool for industrial screening of cosmetic and pharmaceutical products. Graphical abstract Quantitative analysis of encapuslated active molecules in hydrogel-based samples by means of infrared and Raman spectroscopy.

  3. Near-infrared spectroscopy can reveal increases in brain activity related to animal-assisted therapy.

    PubMed

    Morita, Yuka; Ebara, Fumio; Morita, Yoshimitsu; Horikawa, Etsuo

    2017-08-01

    [Purpose] Previous studies have indicated that animal-assisted therapy can promote recovery of psychological, social, and physiological function in mental disorders. This study was designed as a pilot evaluation of the use of near-infrared spectroscopy to objectively identify changes in brain activity that could mediate the effect of animal-assisted therapy. [Subjects and Methods] The participants were 20 healthy students (10 males and 10 females; age 19-21 years) of the Faculty of Agriculture, Saga University. Participants were shown a picture of a Tokara goat or shack (control) while prefrontal cortical oxygenated haemoglobin levels (representing neural activity) were measured by near-infrared spectroscopy. [Results] The prefrontal cortical near-infrared spectroscopy signal was significantly higher during viewing of the animal picture than during a rest condition or during viewing of the control picture. [Conclusion] Our results suggest that near-infrared spectroscopy can be used to objectively identify brain activity changes during human mentation regarding animals; furthermore, these preliminary results suggest the efficacy of animal-assisted therapy could be related to increased activation of the prefrontal cortex.

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

    PubMed

    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. © 2015 Blackwell Verlag GmbH.

  5. Applications of fourier transform infrared spectroscopy to surface analysis problems 2

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Powell, G.L.; Milosevic, M.

    Applications of infrared spectroscopy to surface analysis are described in terms of the combined use of a number of techniques to solve specific surface analysis problems involving both qualitative and quantitative analysis of surface species. Emphasis is placed on the characterization of both the substrate and the surface species and the application of this to the monitoring of surface processes and the inspection of manufactured items. Lithium Hydride has been studied using remote analysis by diffuse reflectance in glove boxes containing very pure argon or controlled moisture levels with robot-operated gravimetric monitoring. These experiments are supported by internal reflectance andmore » diffuse reflectance measurements in spectrometer sample compartments to characterize the reactants. Beryllium oxide has been studied using an evacuable diffuse reflectance cell to determine the effects of vacuum baking reexposure to moisture on the surface hydroxyl species. Diffuse reflectance and emission measurements have been used to monitor the curing and reaction of environmental gases with composite materials such as graphite-expoxy structures. A direct comparison of diffuse reflectance and emission spectra was done using a barrel ellipsoid diffuse reflectance/emission detector and Spectropus optical transfer system. Grazing-incidence external-reflectance with p-polarized light was used to study the oxidation in room air of polished uranium coupons. The absorption band at 570 cm{sup {minus}1} was used to monitor the extent of oxidation with a resolution of approximately one monolayer of UO{sub 2} and to distinguish the parabolic, linear, and breakaway corrosion domains. External reflectance is compared with diffuse reflectance as a method for stain analysis and for measuring the effects of H{sub 2}O in UO{sub 2} corrosion films.« less

  6. Drill hole logging with infrared spectroscopy

    USGS Publications Warehouse

    Calvin, W.M.; Solum, J.G.

    2005-01-01

    Infrared spectroscopy has been used to identify rocks and minerals for over 40 years. The technique is sensitive to primary silicates as well as alteration products. Minerals can be uniquely identified based on multiple absorption features at wavelengths from the visible to the thermal infrared. We are currently establishing methods and protocols in order to use the technique for rapid assessment of downhole lithology on samples obtained during drilling operations. Initial work performed includes spectral analysis of chip cuttings and core sections from drill sites around Desert Peak, NV. In this paper, we report on a survey of 10,000 feet of drill cuttings, at 100 foot intervals, from the San Andreas Fault Observatory at Depth (SAFOD). Data from Blue Mountain geothermal wells will also be acquired. We will describe the utility of the technique for rapid assessment of lithologic and mineralogic discrimination.

  7. INFRARED SPECTROSCOPY: A TOOL FOR DETERMINATION OF THE DEGREE OF CONVERSION IN DENTAL COMPOSITES

    PubMed Central

    Moraes, Luciene Gonçalves Palmeira; Rocha, Renata Sanches Ferreira; Menegazzo, Lívia Maluf; de AraÚjo, Eudes Borges; Yukimitu, Keizo; Moraes, João Carlos Silos

    2008-01-01

    Infrared spectroscopy is one of the most widely used techniques for measurement of conversion degree in dental composites. However, to obtain good quality spectra and quantitative analysis from spectral data, appropriate expertise and knowledge of the technique are mandatory. This paper presents important details to use infrared spectroscopy for determination of the conversion degree. PMID:19089207

  8. Measurement of sugar content of watermelon using near-infrared reflectance spectroscopy in comparison with dielectric property

    NASA Astrophysics Data System (ADS)

    Tao, Xuemei; Bao, Yidan

    2006-09-01

    The sugar content of watermelon is important to its taste thus influences the market. It's difficult to know whether the melon is sweet or not for consumers. We tried to develop a convenient meter to determine the sugar of watermelon. The first objective of this paper was to demonstrate the feasibility of using a near-infrared reflectance spectrometer (NIRS) to investigate the relationship between sugar content of watermelon and absorption spectra. The NIRS reflectance of nondestructive watermelon was measured with a Visible/NIR spectrophotometer in 325-1075nm range. The sugar content of watermelon was obtained with a handhold sugar content meter. The second objective was to measure the watermelon's dielectric property, such as dielectric resistance, capacitance, quality factor and dielectric loss. A digital electric bridge instrument was used to get the dielectric property. The experimental results show that they were related to watermelon's sugar content. A comparison between the two methods was made in the paper. The model derived from NIRS reflection is useful for class identification of Zaochun Hongyu watermelon though it's not quite accurate in sweetness prediction (the max. deviation is 0.7). Electric property bears little relation to sugar content of watermelon at this experiment and it couldn't be used as non-destructive inspection method.

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

    NASA Astrophysics Data System (ADS)

    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), which improved the sensitivity of the model by reducing the LOD to 154 mg kg-1. Finally, the LOO-CV conducted on the samples with 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.

  10. Evaluation of chemical parameters in soft mold-ripened cheese during ripening by mid-infrared spectroscopy.

    PubMed

    Martín-del-Campo, S T; Picque, D; Cosío-Ramírez, R; Corrieu, G

    2007-06-01

    The suitability of mid-infrared spectroscopy (MIR) to follow the evolution throughout ripening of specific physicochemical parameters in Camembert-type cheeses was evaluated. The infrared spectra were obtained directly from raw cheese samples deposited on an attenuated total reflectance crystal. Significant correlations were observed between physicochemical data, pH, acid-soluble nitrogen, nonprotein nitrogen, ammonia (NH4+), lactose, and lactic acid. Dry matter showed significant correlation only with lactose and nonprotein nitrogen. Principal components analysis factorial maps of physicochemical data showed a ripening evolution in 2 steps, from d 1 to d 7 and from d 8 to d 27, similar to that observed previously from infrared spectral data. Partial least squares regressions made it possible to obtain good prediction models for dry matter, acid-soluble nitrogen, nonprotein nitrogen, lactose, lactic acid, and NH4+ values from spectral data of raw cheese. The values of 3 statistical parameters (coefficient of determination, root mean square error of cross validation, and ratio prediction deviation) are satisfactory. Less precise models were obtained for pH.

  11. Near-infrared and Mid-infrared Spectroscopic Techniques for a Fast and Nondestructive Quality Control of Thymi herba.

    PubMed

    Pezzei, Cornelia K; Schönbichler, Stefan A; Hussain, Shah; Kirchler, Christian G; Huck-Pezzei, Verena A; Popp, Michael; Krolitzek, Justine; Bonn, Günther K; Huck, Christian W

    2018-04-01

    In this study, novel near-infrared and attenuated total reflectance mid-infrared spectroscopic methods coupled with multivariate data analysis were established enabling the determination of thymol, rosmarinic acid, and the antioxidant capacity of Thymi herba. A new high-performance liquid chromatography method and UV-Vis spectroscopy were applied as reference methods. Partial least squares regressions were carried out as cross and test set validations. To reduce systematic errors, different data pretreatments, such as multiplicative scatter correction, 1st derivative, or 2nd derivative, were applied on the spectra. The performances of the two infrared spectroscopic techniques were evaluated and compared. In general, attenuated total reflectance mid-infrared spectroscopy demonstrated a slightly better predictive power (thymol: coefficient of determination = 0.93, factors = 3, ratio of performance to deviation = 3.94; rosmarinic acid: coefficient of determination = 0.91, factors = 3, ratio of performance to deviation = 3.35, antioxidant capacity: coefficient of determination = 0.87, factors = 2, ratio of performance to deviation = 2.80; test set validation) than near-infrared spectroscopy (thymol: coefficient of determination = 0.90, factors = 6, ratio of performance to deviation = 3.10; rosmarinic acid: coefficient of determination = 0.92, factors = 6, ratio of performance to deviation = 3.61, antioxidant capacity: coefficient of determination = 0.91, factors = 6, ratio of performance to deviation = 3.42; test set validation). The capability of infrared vibrational spectroscopy as a quick and simple analytical tool to replace conventional time and chemical consuming analyses for the quality control of T. herba could be demonstrated. Georg Thieme Verlag KG Stuttgart · New York.

  12. On the prediction of threshold friction velocity of wind erosion using soil reflectance spectroscopy

    USGS Publications Warehouse

    Li, Junran; Flagg, Cody B.; Okin, Gregory S.; Painter, Thomas H.; Dintwe, Kebonye; Belnap, Jayne

    2015-01-01

    Current approaches to estimate threshold friction velocity (TFV) of soil particle movement, including both experimental and empirical methods, suffer from various disadvantages, and they are particularly not effective to estimate TFVs at regional to global scales. Reflectance spectroscopy has been widely used to obtain TFV-related soil properties (e.g., moisture, texture, crust, etc.), however, no studies have attempted to directly relate soil TFV to their spectral reflectance. The objective of this study was to investigate the relationship between soil TFV and soil reflectance in the visible and near infrared (VIS–NIR, 350–2500 nm) spectral region, and to identify the best range of wavelengths or combinations of wavelengths to predict TFV. Threshold friction velocity of 31 soils, along with their reflectance spectra and texture were measured in the Mojave Desert, California and Moab, Utah. A correlation analysis between TFV and soil reflectance identified a number of isolated, narrow spectral domains that largely fell into two spectral regions, the VIS area (400–700 nm) and the short-wavelength infrared (SWIR) area (1100–2500 nm). A partial least squares regression analysis (PLSR) confirmed the significant bands that were identified by correlation analysis. The PLSR further identified the strong relationship between the first-difference transformation and TFV at several narrow regions around 1400, 1900, and 2200 nm. The use of PLSR allowed us to identify a total of 17 key wavelengths in the investigated spectrum range, which may be used as the optimal spectral settings for estimating TFV in the laboratory and field, or mapping of TFV using airborne/satellite sensors.

  13. Changes in Attenuated Total Reflection Fourier Transform Infrared Spectra as Blood Dries Out.

    PubMed

    Zhang, Yinming; Wang, Qi; Li, Bing; Wang, Zhijun; Li, Chengzhi; Yao, Yao; Huang, Ping; Wang, Zhenyuan

    2017-05-01

    The time since deposition (TSD) of a bloodstain is a valuable piece of evidence for forensic scientists to determine the time at which a crime took place. The objective of this study was to determine whether attenuated total reflection (ATR) Fourier transform infrared (FTIR) spectroscopy could be used to estimate the TSD of a bloodstain in a relatively early period (from 0 min to the time required for the bloodstain to dry out). For this purpose, we used ATR-FTIR to study the variation in absorbance at certain wavelengths as rat and human blood sample dried out. The absorbance at 3308/cm (A3308) was found to have a close correlation with the TSD during this time period, and the changes in A3308 during the drying of rat and human blood drops under the same controlled conditions showed similar results. The current study indicates that ATR-FTIR spectroscopy has potential as a tool for estimating TSD at early time periods of blood deposition. © 2016 American Academy of Forensic Sciences.

  14. [Study on discrimination of varieties of fire resistive coating for steel structure based on near-infrared spectroscopy].

    PubMed

    Xue, Gang; Song, Wen-qi; Li, Shu-chao

    2015-01-01

    In order to achieve the rapid identification of fire resistive coating for steel structure of different brands in circulating, a new method for the fast discrimination of varieties of fire resistive coating for steel structure by means of near infrared spectroscopy was proposed. The raster scanning near infrared spectroscopy instrument and near infrared diffuse reflectance spectroscopy were applied to collect the spectral curve of different brands of fire resistive coating for steel structure and the spectral data were preprocessed with standard normal variate transformation(standard normal variate transformation, SNV) and Norris second derivative. The principal component analysis (principal component analysis, PCA)was used to near infrared spectra for cluster analysis. The analysis results showed that the cumulate reliabilities of PC1 to PC5 were 99. 791%. The 3-dimentional plot was drawn with the scores of PC1, PC2 and PC3 X 10, which appeared to provide the best clustering of the varieties of fire resistive coating for steel structure. A total of 150 fire resistive coating samples were divided into calibration set and validation set randomly, the calibration set had 125 samples with 25 samples of each variety, and the validation set had 25 samples with 5 samples of each variety. According to the principal component scores of unknown samples, Mahalanobis distance values between each variety and unknown samples were calculated to realize the discrimination of different varieties. The qualitative analysis model for external verification of unknown samples is a 10% recognition ration. The results demonstrated that this identification method can be used as a rapid, accurate method to identify the classification of fire resistive coating for steel structure and provide technical reference for market regulation.

  15. A Cross-Sectional Survey of Near-Infrared Spectroscopy Use in Pediatric Cardiac ICUs in the United Kingdom, Ireland, Italy, and Germany.

    PubMed

    Hoskote, Aparna U; Tume, Lyvonne N; Trieschmann, Uwe; Menzel, Christoph; Cogo, Paola; Brown, Katherine L; Broadhead, Michael W

    2016-01-01

    Despite the increasing use of near-infrared spectroscopy across pediatric cardiac ICUs, there is significant variability and equipoise with no universally accepted management algorithms. We aimed to explore the use of near-infrared spectroscopy in pediatric cardiac ICUs in the United Kingdom, Ireland, Italy, and Germany. A cross-sectional multicenter, multinational electronic survey of one consultant in each pediatric cardiac ICU. Pediatric cardiac ICUs in the United Kingdom and Ireland (n = 13), Italy (n = 12), and Germany (n = 33). Questionnaire targeted to establish use, targets, protocols/thresholds for intervention, and perceived usefulness of near-infrared spectroscopy monitoring. Overall, 42 of 58 pediatric cardiac ICUs (72%) responded: United Kingdom and Ireland, 11 of 13 (84.6%); Italy, 12 of 12 (100%); and Germany, 19 of 33 (57%, included all major centers). Near-infrared spectroscopy usage varied with 35% (15/42) reporting that near-infrared spectroscopy was not used at all (7/42) or occasionally (8/42); near-infrared spectroscopy use was much less common in the United Kingdom (46%) when compared with 78% in Germany and all (100%) in Italy. Only four units had a near-infrared spectroscopy protocol, and 18 specifically used near-infrared spectroscopy in high-risk patients; 37 respondents believed that near-infrared spectroscopy added value to standard monitoring and 23 believed that it gave an earlier indication of deterioration, but only 19 would respond based on near-infrared spectroscopy data alone. Targets for absolute values and critical thresholds for intervention varied widely between units. The reasons cited for not or occasionally using near-infrared spectroscopy were expense (n = 6), limited evidence and uncertainty on how it guides management (n = 4), difficulty in interpretation, and unreliability of data (n = 3). Amongst the regular or occasional near-infrared spectroscopy users (n = 35), 28 (66%) agreed that a multicenter study is warranted

  16. Applicability of a Diffuse Reflectance Infrared Fourier Transform handheld spectrometer to perform in situ analyses on Cultural Heritage materials.

    PubMed

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

    2014-08-14

    This work studies the applicability of a Diffuse Reflectance Infrared Fourier Transform handheld device to perform in situ analyses on Cultural Heritage assets. This portable diffuse reflectance spectrometer has been used to characterise and diagnose the conservation state of (a) building materials of the Guevara Palace (15th century, Segura, Basque Country, Spain) and (b) different 19th century wallpapers manufactured by the Santa Isabel factory (Vitoria-Gasteiz, Basque Country, Spain) and by the well known Dufour and Leroy manufacturers (Paris, France), all of them belonging to the Torre de los Varona Castle (Villanañe, Basque Country, Spain). In all cases, in situ measurements were carried out and also a few samples were collected and measured in the laboratory by diffuse reflectance spectroscopy (DRIFT) in order to validate the information obtained by the handheld instrument. In the analyses performed in situ, distortions in the diffuse reflectance spectra can be observed due to the presence of specular reflection, showing the inverted bands caused by the Reststrahlen effect, in particular on those IR bands with the highest absorption coefficients. This paper concludes that the results obtained in situ by a diffuse reflectance handheld device are comparable to those obtained with laboratory diffuse reflectance spectroscopy equipment and proposes a few guidelines to acquire good spectra in the field, minimising the influence caused by the specular reflection. Copyright © 2014 Elsevier B.V. All rights reserved.

  17. Dynamic Optoelectronic Properties in Perovskite Oxide Thin Films Measured with Ultrafast Transient Absorption & Reflectance Spectroscopy

    NASA Astrophysics Data System (ADS)

    Smolin, Sergey Y.

    -dependent, variable-angle spectroscopic ellipsometry and time-resolved ultrafast optical spectroscopy on a type I heterostructure, we clarify thermal and electronic contributions to spectral transients in LaFeO3. Upon comparison to thermally-derived static spectra of LaFeO3, we find that thermal contributions dominate the transient absorption and reflectance spectra above the band gap. A transient photoinduced absorption feature below the band gap at 1.9 eV is not reproduced in the thermally derived spectra and has significantly longer decay kinetics from the thermallyinduced features; therefore, this long lived photoinduced absorption is likely derived, at least partially, from photoexcited carriers with lifetimes much longer than 3 nanoseconds. LaFeO3 has a wide band gap of 2.4 eV but its absorption can be decreased with chemical substitution of Sr for Fe to make it more suitable for various applications. This type of A-site substitution is a common route to change static optical absorption in perovskite oxides, but there are no systematic studies looking at how A-site substitution changes dynamic optoelectronic properties. To understand the relationship between composition and static and dynamic optical properties we worked with the model system of La1-xSrxFeO 3-delta epitaxial films grown on LSAT, uncovering the effects of A-site cation substitution and oxygen stoichiometry. Variable-angle spectroscopic ellipsometry was used to measure static optical properties, revealing a linear increase in absorption coefficient at 1.25 eV and a red-shifting of the optical absorption edge with increasing Sr fraction. The absorption spectra can be similarly tuned through the introduction of oxygen vacancies, indicating the critical role that nominal Fe valence plays in optical absorption. Dynamic optoelectronic properties were studied with ultrafast transient reflectance spectroscopy with broadband visible (1.6 eV to 4 eV) and near-infrared (0.9 eV to 1.5 eV) probes. The sign of the reflectance

  18. Detecting infrared luminescence and non-chemical signaling of living cells: single cell mid-IR spectroscopy in cryogenic environments

    NASA Astrophysics Data System (ADS)

    Pereverzev, Sergey

    2017-02-01

    Many life-relevant interaction energies are in IR range, and it is reasonable to believe that some biochemical reactions inside cells can results in emission of IR photons. Cells can use this emission for non-chemical and non-electrical signaling. Detecting weak infrared radiation from live cells is complicated because of strong thermal radiation background and absorption of radiation by tissues. A microfluidic device with live cells inside a vacuum cryogenic environment should suppress this background, and thereby permit observation of live cell auto-luminescence or signaling in the IR regime. One can make IR-transparent windows not emitting in this range, so only the cell and a small amount of liquid around it will emit infrared radiation. Currently mid-IR spectroscopy of single cells requires the use of a synchrotron source to measure absorption or reflection spectra. Decreasing of thermal radiation background will allow absorption and reflection spectroscopy of cells without using synchrotron light. Moreover, cell auto-luminescence can be directly measured. The complete absence of thermal background radiation for cryogenically cooled samples allows the use IR photon-sensitive detectors and obtaining single molecule sensitivity in IR photo-luminescence measurements. Due to low photon energies, photo-luminescence measurements will be non-distractive for pressures samples. The technique described here is based upon US patent 9366574.

  19. Vertically integrated visible and near-infrared metasurfaces enabling an ultra-broadband and highly angle-resolved anomalous reflection.

    PubMed

    Gao, Song; Lee, Sang-Shin; Kim, Eun-Soo; Choi, Duk-Yong

    2018-06-21

    An optical device with minimized dimensions, which is capable of efficiently resolving an ultra-broad spectrum into a wide splitting angle but incurring no spectrum overlap, is of importance in advancing the development of spectroscopy. Unfortunately, this challenging task cannot be easily addressed through conventional geometrical or diffractive optical elements. Herein, we propose and demonstrate vertically integrated visible and near-infrared metasurfaces which render an ultra-broadband and highly angle-resolved anomalous reflection. The proposed metasurface capitalizes on a supercell that comprises two vertically concatenated trapezoid-shaped aluminum antennae, which are paired with a metallic ground plane via a dielectric layer. Under normal incidence, reflected light within a spectral bandwidth of 1000 nm ranging from λ = 456 nm to 1456 nm is efficiently angle-resolved to a single diffraction order with no spectrum overlap via the anomalous reflection, exhibiting an average reflection efficiency over 70% and a substantial angular splitting of 58°. In light of a supercell pitch of 1500 nm, to the best of our knowledge, the micron-scale bandwidth is the largest ever reported. It is noted that the substantially wide bandwidth has been accomplished by taking advantage of spectral selective vertical coupling effects between antennae and ground plane. In the visible regime, the upper antenna primarily renders an anomalous reflection by cooperating with the lower antenna, which in turn cooperates with the ground plane and produces phase variations leading to an anomalous reflection in the near-infrared regime. Misalignments between the two antennae have been particularly inspected to not adversely affect the anomalous reflection, thus guaranteeing enhanced structural tolerance of the proposed metasurface.

  20. Pigments which reflect infrared radiation from fire

    DOEpatents

    Berdahl, Paul H.

    1998-01-01

    Conventional paints transmit or absorb most of the intense infrared (IR) radiation emitted by fire, causing them to contribute to the spread of fire. The present invention comprises a fire retardant paint additive that reflects the thermal IR radiation emitted by fire in the 1 to 20 micrometer (.mu.m) wavelength range. The important spectral ranges for fire control are typically about 1 to about 8 .mu.m or, for cool smoky fires, about 2 .mu.m to about 16 .mu.m. The improved inventive coatings reflect adverse electromagnetic energy and slow the spread of fire. Specific IR reflective pigments include titanium dioxide (rutile) and red iron oxide pigments with diameters of about 1 .mu.m to about 2 .mu.m and thin leafing aluminum flake pigments.

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

    NASA Astrophysics Data System (ADS)

    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.

  2. Infrared spectroscopy of wafer-scale graphene.

    PubMed

    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.

  3. Reflectance spectroscopy in planetary science: Review and strategy for the future

    NASA Technical Reports Server (NTRS)

    Mccord, Thomas B. (Editor)

    1987-01-01

    Reflectance spectroscopy is a remote sensing technique used to study the surfaces and atmospheres of solar system bodies. It provides first-order information on the presence and amounts of certain ions, molecules, and minerals on a surface or in an atmosphere. Reflectance spectroscopy has become one of the most important investigations conducted on most current and planned NASA Solar System Exploration Program space missions. This book reviews the field of reflectance spectroscopy, including information on the scientific technique, contributions, present conditions, and future directions and needs.

  4. Reflectance spectroscopy can quantify cutaneous haemoglobin oxygenation by oxygen uptake from the atmosphere after epidermal barrier disruption.

    PubMed

    Heise, H M; Lampen, P; Stücker, M

    2003-11-01

    The supply of oxygen to the viable skin tissue within the upper layers is not only secured by the cutaneous blood vascular system, but to a significant part also by oxygen diffusion from the atmosphere through the horny layer. The aim of this study was to examine whether changes in haemoglobin oxygenation can be observed within the isolated perfused bovine udder skin used as a skin model by removing the upper horny layer by adhesive tape stripping. Diffuse reflectance spectroscopy in the visible spectral range was used for non-invasive characterisation of haemoglobin oxygenation in skin under in vitro conditions. Mid-infrared attenuated total reflectance spectroscopy was employed for analysing the surface layer of the stratum corneum with respect to keratin, water and lipid components. Skin barrier disruption was achieved by repeated stripping of superficial corneocyte layers by adhesive tape. Significant changes in skin haemoglobin oxygenation were observed for skin areas with reduced lipid concentration and a reduced stratum corneum layer, as determined from the quantitative evaluation of the diffuse reflectance skin spectra. The result can be interpreted as an increase of oxygen diffusion after the removal of the upper horny layer.

  5. Standoff Mid-Infrared Emissive Imaging Spectroscopy for Identification and Mapping of Materials in Polychrome Objects.

    PubMed

    Gabrieli, Francesca; Dooley, Kathryn A; Zeibel, Jason G; Howe, James D; Delaney, John K

    2018-06-18

    Microscale mid-infrared (mid-IR) imaging spectroscopy is used for the mapping of chemical functional groups. The extension to macroscale imaging requires that either the mid-IR radiation reflected off or that emitted by the object be greater than the radiation from the thermal background. Reflectance spectra can be obtained using an active IR source to increase the amount of radiation reflected off the object, but rapid heating of greater than 4 °C can occur, which is a problem for paintings. Rather than using an active source, by placing a highly reflective tube between the painting and camera and introducing a low temperature source, thermal radiation from the room can be reduced, allowing the IR radiation emitted by the painting to dominate. Thus, emissivity spectra of the object can be recovered. Using this technique, mid-IR emissivity image cubes of paintings were collected at high collection rates with a low-noise, line-scanning imaging spectrometer, which allowed pigments and paint binders to be identified and mapped. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Evaluation of different grades of ginseng using Fourier-transform infrared and two-dimensional infrared correlation spectroscopy

    NASA Astrophysics Data System (ADS)

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

    2010-06-01

    Ginseng is one of the most widely used herbal medicines which have many kinds of pharmaceutical values. The discrimination of grades of ginseng includes the cultivation types and the growth years herein. To evaluate the different grades of ginseng, the fibrous roots and rhizome roots of ginseng were analyzed by Fourier-transform infrared and two-dimensional infrared correlation spectroscopy in this paper. The fibrous root and rhizome root of ginseng have different content of starch, calcium oxalate and other components. For the fibrous roots of ginseng, mountain cultivation ginseng (MCG), garden cultivation ginseng (GCG) and transplanted cultivation ginseng (TCG) have clear difference in the infrared spectra and second derivative spectra in the range of 1800-400 cm -1, and clearer difference was observed in the range of 1045-1160 and 1410-1730 cm -1 in 2D synchronous correlation spectra. Three kinds of ginseng can be clustered very well by using SIMCA analysis on the basis of PCA as well. For the rhizome roots, the content of calcium oxalate and starch change with growth years in the IR spectra, and some useful procedure can be obtained by the analysis of 2D IR synchronous spectra in the range of 1050-1415 cm -1. Also, ginsengs cultivated in different growth years were clustered perfectly by using SIMCA analysis. The results suggested that different grades of ginseng can be well recognized using the mid-infrared spectroscopy assisted by 2D IR correlation spectroscopy, which provide the macro-fingerprint characteristics of ginseng in different parts and supplied a rapid, effective approach for the evaluation of the quality of ginseng.

  7. Adsorption of water and butanol in silicalite-1 film studied with in situ attenuated total reflectance-Fourier transform infrared spectroscopy.

    PubMed

    Farzaneh, Amirfarrokh; Zhou, Ming; Potapova, Elisaveta; Bacsik, Zoltán; Ohlin, Lindsay; Holmgren, Allan; Hedlund, Jonas; Grahn, Mattias

    2015-05-05

    Biobutanol produced by, e.g., acetone-butanol-ethanol (ABE) fermentation is a promising alternative to petroleum-based chemicals as, e.g., solvent and fuel. Recovery of butanol from dilute fermentation broths by hydrophobic membranes and adsorbents has been identified as a promising route. In this work, the adsorption of water and butanol vapor in a silicalite-1 film was studied using in situ attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy to better understand the adsorption properties of silicalite-1 membranes and adsorbents. Single-component adsorption isotherms were determined in the temperature range of 35-120 °C, and the Langmuir model was successfully fitted to the experimental data. The adsorption of butanol is very favorable compared to that of water. When the silicalite-1 film was exposed to a butanol/water vapor mixture with 15 mol % butanol (which is the vapor composition of an aqueous solution containing 2 wt % butanol, a typical concentration in an ABE fermentation broth, i.e., the composition of the gas obtained from gas stripping of an ABE broth) at 35 °C, the adsorption selectivity toward butanol was as high as 107. These results confirm that silicalite-1 quite selectively adsorbs hydrocarbons from vapor mixtures. To the best of our knowledge, this is the first comprehensive study on the adsorption of water and butanol in silicalite-1 from vapor phase.

  8. Near-infrared reflectance spectroscopy (NIRS) for rapid determination of ginsenoside Rg1 and Re in Chinese patent medicine Naosaitong pill

    NASA Astrophysics Data System (ADS)

    Zhang, Wei; Qu, Zhengyi; Wang, Yingping; Yao, Chunlin; Bai, Xueyuan; Bian, Shuai; Zhao, Bing

    2015-03-01

    Ginsenosides in plant samples have been extensively studied because protopanaxadiol saponins are ubiquitous in Chinese patent medicines, in which they can be used in promoting human health as the main active ingredients. A method for rapid determination of two ginsenosides (Rg1 and Re) in Naosaitong (NST) samples using near-infrared reflectance spectroscopy (NIRS) is studied to determine the contents of ginsenoside Rg1 and Re in this work. Partial least square (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. A total of 93 samples were scanned by NIRS, and also by high performance liquid chromatography coupled to a diode array detector to determine the contents of ginsenoside Rg1 and Re. The calibration models for Rg1 and Re had high values of the coefficient of determination (R2) (0.9766 and 0.9764) and low root mean square error of cross validation (RMSECV) (0.0136 and 0.0104), and the values of the standard error of prediction set (SEP) are 0.00764 and 0.0103, which indicate a good correlation between reference values and NIRS predicted values. The overall results show that NIRS could be applied for the rapid determination of the contents of ginsenosides in Ginseng byproducts for pharmaceuticals that develop high-quality Chinese patent medicines.

  9. Astronomical imaging Fourier spectroscopy at far-infrared wavelengths

    NASA Astrophysics Data System (ADS)

    Naylor, David A.; Gom, Brad G.; van der Wiel, Matthijs H. D.; Makiwa, Gibion

    2013-11-01

    The principles and practice of astronomical imaging Fourier transform spectroscopy (FTS) at far-infrared wavelengths are described. The Mach–Zehnder (MZ) interferometer design has been widely adopted for current and future imaging FTS instruments; we compare this design with two other common interferometer formats. Examples of three instruments based on the MZ design are presented. The techniques for retrieving astrophysical parameters from the measured spectra are discussed using calibration data obtained with the Herschel–SPIRE instrument. The paper concludes with an example of imaging spectroscopy obtained with the SPIRE FTS instrument.

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

    PubMed

    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. © 2015 Institute of Food Technologists®

  11. Analysis and identification of two reconstituted tobacco sheets by three-level infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Wu, Xian-xue; Xu, Chang-hua; Li, Ming; Sun, Su-qin; Li, Jin-ming; Dong, Wei

    2014-07-01

    Two kinds of reconstituted tobacco (RT) from France (RTF) and China (RTC) were analyzed and identified by a three-level infrared spectroscopy method (Fourier-transform infrared spectroscopy (FT-IR) coupled with second derivative infrared spectroscopy (SD-IR) and two-dimensional infrared correlation spectroscopy (2D-IR)). The conventional IR spectra of RTF parallel samples were more consistent than those of RTC according to their overlapped parallel spectra and IR spectra correlation coefficients. FT-IR spectra of both two RTs were similar in holistic spectral profile except for small differences around 1430 cm-1, indicating that they have similar chemical constituents. By analysis of SD-IR spectra of RTFs and RTCs, more distinct fingerprint features, especially peaks at 1106 (1110), 1054 (1059) and 877 (874) cm-1, were disclosed. Even better reproducibility of five SD-IR spectra of RTF in 1750-1400 cm-1 could be seen intuitively from their stacked spectra and could be confirmed by further similarity evaluation of SD-IR spectra. Existence of calcium carbonate and calcium oxalate could be easily observed in two RTs by comparing their spectra with references. Furthermore, the 2D-IR spectra provided obvious, vivid and intuitive differences of RTF and RTC. Both two RTs had a pair of strong positive auto-peaks in 1600-1400 cm-1. Specifically, the autopeak at 1586 cm-1 in RTF was stronger than the one around 1421 cm-1, whereas the one at 1587 cm-1 in RTC was weaker than that at 1458 cm-1. Consequently, the RTs of two different brands were analyzed and identified thoroughly and RTF had better homogeneity than RTC. As a result, three-level infrared spectroscopy method has proved to be a simple, convenient and efficient method for rapid discrimination and homogeneousness estimation of RT.

  12. Infrared spectroscopy of molecular submonolayers on surfaces by infrared scanning tunneling microscopy: tetramantane on Au111.

    PubMed

    Pechenezhskiy, Ivan V; Hong, Xiaoping; Nguyen, Giang D; Dahl, Jeremy E P; Carlson, Robert M K; Wang, Feng; Crommie, Michael F

    2013-09-20

    We have developed a new scanning-tunneling-microscopy-based spectroscopy technique to characterize infrared (IR) absorption of submonolayers of molecules on conducting crystals. The technique employs a scanning tunneling microscope as a precise detector to measure the expansion of a molecule-decorated crystal that is irradiated by IR light from a tunable laser source. Using this technique, we obtain the IR absorption spectra of [121]tetramantane and [123]tetramantane on Au(111). Significant differences between the IR spectra for these two isomers show the power of this new technique to differentiate chemical structures even when single-molecule-resolved scanning tunneling microscopy (STM) images look quite similar. Furthermore, the new technique was found to yield significantly better spectral resolution than STM-based inelastic electron tunneling spectroscopy, and to allow determination of optical absorption cross sections. Compared to IR spectroscopy of bulk tetramantane powders, infrared scanning tunneling microscopy (IRSTM) spectra reveal narrower and blueshifted vibrational peaks for an ordered tetramantane adlayer. Differences between bulk and surface tetramantane vibrational spectra are explained via molecule-molecule interactions.

  13. Infrared Spectroscopy of Pollen Identifies Plant Species and Genus as Well as Environmental Conditions

    PubMed Central

    Zimmermann, Boris; Kohler, Achim

    2014-01-01

    Background It is imperative to have reliable and timely methodologies for analysis and monitoring of seed plants in order to determine climate-related plant processes. Moreover, impact of environment on plant fitness is predominantly based on studies of female functions, while the contribution of male gametophytes is mostly ignored due to missing data on pollen quality. We explored the use of infrared spectroscopy of pollen for an inexpensive and rapid characterization of plants. Methodology The study was based on measurement of pollen samples by two Fourier transform infrared techniques: single reflectance attenuated total reflectance and transmission measurement of sample pellets. The experimental set, with a total of 813 samples, included five pollination seasons and 300 different plant species belonging to all principal spermatophyte clades (conifers, monocotyledons, eudicots, and magnoliids). Results The spectroscopic-based methodology enables detection of phylogenetic variations, including the separation of confamiliar and congeneric species. Furthermore, the methodology enables measurement of phenotypic plasticity by the detection of inter-annual variations within the populations. The spectral differences related to environment and taxonomy are interpreted biochemically, specifically variations of pollen lipids, proteins, carbohydrates, and sporopollenins. The study shows large variations of absolute content of nutrients for congenital species pollinating in the same environmental conditions. Moreover, clear correlation between carbohydrate-to-protein ratio and pollination strategy has been detected. Infrared spectral database with respect to biochemical variation among the range of species, climate and biogeography will significantly improve comprehension of plant-environment interactions, including impact of global climate change on plant communities. PMID:24748390

  14. 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.

    PubMed

    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

  15. Application of near infrared spectroscopy (NIRS) to non-destructive internal quality inspection of tomatoes

    NASA Astrophysics Data System (ADS)

    Tao, Xuemei; He, Yong

    2006-09-01

    The internal quality of tomato such as acidity and sugar content is important to its taste thus influences the market. The objective of this paper was to demonstrate the feasibility of using a near-infrared spectroscopy (NIRS) to investigate the relationship between sugar content and acidity of tomato and absorption spectra. The N1RS reflectance of nondestructive tomatoes was measured with a Visible/NJR spectrophotometer in 325-1075 nm range. The sugar content and acidity of tomato were obtained with a handhold sugar content meter and a PH meter. The reflectance data set was recorded and analyzed with some mathematic methods. The PLS (Partial least squares) calibration method was developed for converting the NIRS reflectance of tomato into the data which determined the acidity value. BP (Back propagation) neural network was used to set up the relationship between the NIRS reflectance of tomato and sugar content. The acidity values were detected with an accuracy of 9O% and the sugar contents determined by the BP network were also very close to the measurements (coefficient of correlation r2=0.8764). NW spectra analysis would be very useful in the nondestructive internal quality inspecting of tomato.

  16. Application of multivariate chemometric techniques for simultaneous determination of five parameters of cottonseed oil by single bounce attenuated total reflectance Fourier transform infrared spectroscopy.

    PubMed

    Talpur, M Younis; Kara, Huseyin; Sherazi, S T H; Ayyildiz, H Filiz; Topkafa, Mustafa; Arslan, Fatma Nur; Naz, Saba; Durmaz, Fatih; Sirajuddin

    2014-11-01

    Single bounce attenuated total reflectance (SB-ATR) Fourier transform infrared (FTIR) spectroscopy in conjunction with chemometrics was used for accurate determination of free fatty acid (FFA), peroxide value (PV), iodine value (IV), conjugated diene (CD) and conjugated triene (CT) of cottonseed oil (CSO) during potato chips frying. Partial least square (PLS), stepwise multiple linear regression (SMLR), principal component regression (PCR) and simple Beer׳s law (SBL) were applied to develop the calibrations for simultaneous evaluation of five stated parameters of cottonseed oil (CSO) during frying of French frozen potato chips at 170°C. Good regression coefficients (R(2)) were achieved for FFA, PV, IV, CD and CT with value of >0.992 by PLS, SMLR, PCR, and SBL. Root mean square error of prediction (RMSEP) was found to be less than 1.95% for all determinations. Result of the study indicated that SB-ATR FTIR in combination with multivariate chemometrics could be used for accurate and simultaneous determination of different parameters during the frying process without using any toxic organic solvent. Copyright © 2014 Elsevier B.V. All rights reserved.

  17. High-coherence mid-infrared dual-comb spectroscopy spanning 2.6 to 5.2 μm

    NASA Astrophysics Data System (ADS)

    Ycas, Gabriel; Giorgetta, Fabrizio R.; Baumann, Esther; Coddington, Ian; Herman, Daniel; Diddams, Scott A.; Newbury, Nathan R.

    2018-04-01

    Mid-infrared dual-comb spectroscopy has the potential to supplant conventional Fourier-transform spectroscopy in applications requiring high resolution, accuracy, signal-to-noise ratio and speed. Until now, mid-infrared dual-comb spectroscopy has been limited to narrow optical bandwidths or low signal-to-noise ratios. Using digital signal processing and broadband frequency conversion in waveguides, we demonstrate a mid-infrared dual-comb spectrometer covering 2.6 to 5.2 µm with comb-tooth resolution, sub-MHz frequency precision and accuracy, and a spectral signal-to-noise ratio as high as 6,500. As a demonstration, we measure the highly structured, broadband cross-section of propane from 2,840 to 3,040 cm-1, the complex phase/amplitude spectra of carbonyl sulfide from 2,000 to 2,100 cm-1, and of a methane, acetylene and ethane mixture from 2,860 to 3,400 cm-1. The combination of broad bandwidth, comb-mode resolution and high brightness will enable accurate mid-infrared spectroscopy in precision laboratory experiments and non-laboratory applications including open-path atmospheric gas sensing, process monitoring and combustion.

  18. Pectin functionalised by fatty acids: Diffuse reflectance infrared Fourier transform (DRIFT) spectroscopic characterisation

    NASA Astrophysics Data System (ADS)

    Kamnev, Alexander A.; Calce, Enrica; Tarantilis, Petros A.; Tugarova, Anna V.; De Luca, Stefania

    2015-01-01

    Chemically modified pectin derivatives obtained by partial esterification of its hydroxyl moieties with fatty acids (FA; oleic, linoleic and palmitic acids), as well as the initial apple peel pectin were comparatively characterised using diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy. Characteristic changes observed in DRIFT spectra in going from pectin to its FA esters are related to the corresponding chemical modifications. Comparing the DRIFT spectra with some reported data on FTIR spectra of the same materials measured in KBr or NaCl matrices has revealed noticeable shifts of several polar functional groups both in pectin and in its FA-esterified products induced by the halide salts. The results obtained have implications for careful structural analyses of biopolymers with hydrophilic functional groups by means of different FTIR spectroscopic methodologies.

  19. Mid infrared emission spectroscopy of carbon plasma.

    PubMed

    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. Copyright © 2016 Elsevier B.V. All rights reserved.

  20. Discriminating oat and groat kernels from other grains using near infrared spectroscopy

    USDA-ARS?s Scientific Manuscript database

    Oat and groats can be discriminated from other grains such as barley, wheat, rye, and triticale (non-oats) using near infrared spectroscopy. The two instruments tested were the manual version of the ARS-USDA Single Kernel Near Infrared (SKNIR) and the automated QualySense QSorter Explorer high-speed...

  1. Detection of Endolithes Using Infrared Spectroscopy

    NASA Astrophysics Data System (ADS)

    Dumas, S.; Dutil, Y.; Joncas, G.

    2009-12-01

    On Earth, the Dry Valleys of Antarctica provide the closest martian-like environment for the study of extremophiles. Colonies of bacterias are protected from the freezing temperatures, the drought and UV light. They represent almost half of the biomass of those regions. Due to their resilience, endolithes are one possible model of martian biota. We propose to use infrared spectroscopy to remotely detect those colonies even if there is no obvious sign of their presence. This remote sensing approach reduces the risk of contamination or damage to the samples.

  2. Tunable dual-band graphene-based infrared reflectance filter

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Goldflam, Michael D.; Ruiz, Isaac; Howell, Stephen W.

    Here, we experimentally demonstrated an actively tunable optical filter that controls the amplitude of reflected long-wave-infrared light in two separate spectral regions concurrently. Our device exploits the dependence of the excitation energy of plasmons in a continuous and unpatterned sheet of graphene on the Fermi-level, which can be controlled via conventional electrostatic gating. The filter enables simultaneous modification of two distinct spectral bands whose positions are dictated by the device geometry and graphene plasmon dispersion. Within these bands, the reflected amplitude can be varied by over 15% and resonance positions can be shifted by over 90 cm –1. Electromagnetic simulationsmore » verify that tuning arises through coupling of incident light to graphene plasmons by a grating structure. Importantly, the tunable range is determined by a combination of graphene properties, device structure, and the surrounding dielectrics, which dictate the plasmon dispersion. Thus, the underlying design shown here is applicable across a broad range of infrared frequencies.« less

  3. Tunable dual-band graphene-based infrared reflectance filter.

    PubMed

    Goldflam, Michael D; Ruiz, Isaac; Howell, Stephen W; Wendt, Joel R; Sinclair, Michael B; Peters, David W; Beechem, Thomas E

    2018-04-02

    We experimentally demonstrated an actively tunable optical filter that controls the amplitude of reflected long-wave-infrared light in two separate spectral regions concurrently. Our device exploits the dependence of the excitation energy of plasmons in a continuous and unpatterned sheet of graphene on the Fermi-level, which can be controlled via conventional electrostatic gating. The filter enables simultaneous modification of two distinct spectral bands whose positions are dictated by the device geometry and graphene plasmon dispersion. Within these bands, the reflected amplitude can be varied by over 15% and resonance positions can be shifted by over 90 cm -1 . Electromagnetic simulations verify that tuning arises through coupling of incident light to graphene plasmons by a grating structure. Importantly, the tunable range is determined by a combination of graphene properties, device structure, and the surrounding dielectrics, which dictate the plasmon dispersion. Thus, the underlying design shown here is applicable across a broad range of infrared frequencies.

  4. Tunable dual-band graphene-based infrared reflectance filter

    DOE PAGES

    Goldflam, Michael D.; Ruiz, Isaac; Howell, Stephen W.; ...

    2018-03-23

    Here, we experimentally demonstrated an actively tunable optical filter that controls the amplitude of reflected long-wave-infrared light in two separate spectral regions concurrently. Our device exploits the dependence of the excitation energy of plasmons in a continuous and unpatterned sheet of graphene on the Fermi-level, which can be controlled via conventional electrostatic gating. The filter enables simultaneous modification of two distinct spectral bands whose positions are dictated by the device geometry and graphene plasmon dispersion. Within these bands, the reflected amplitude can be varied by over 15% and resonance positions can be shifted by over 90 cm –1. Electromagnetic simulationsmore » verify that tuning arises through coupling of incident light to graphene plasmons by a grating structure. Importantly, the tunable range is determined by a combination of graphene properties, device structure, and the surrounding dielectrics, which dictate the plasmon dispersion. Thus, the underlying design shown here is applicable across a broad range of infrared frequencies.« less

  5. Cryogenic Infrared Reflectance Spectra of Organic Ices and Their Relevance to the Surface Composition of Titan

    NASA Astrophysics Data System (ADS)

    Curchin, John; Clark, R. N.; Hoefen, T. M.

    2006-09-01

    In order to properly interpret reflectance spectra of Titan's surface, laboratory spectra of candidate materials for comparative analysis is needed. Although the common cosmochemical species (H2O, CO2, CO, NH3, and CH4) are well represented in the spectroscopic literature, comparatively little reflectance work has been done on organics at cryotemperatures at visible to near infrared wavelengths. Measurement of reflectance is required for characterizing weak features not seen in transmittance. Such features may be important in remote sensing of planetary surfaces. The USGS Spectroscopy Laboratory uses Nicolet FT-IR and ASD field spectrometers in combination with cryogenic chambers to acquire reflectance spectra of organic ices at approximately 80-90 ºK in a wavelength range of 0.35 to 15.5 microns. This region encompasses the fundamental absorptions and many overtones and combinations of major organic molecules including those with hydrogen-carbon, carbon-carbon (single, double and triple bonds), carbon-oxygen, oxygen-hydrogen, carbon-nitrogen, and nitrogen-hydrogen bonds. Because most organic compounds belong to families with similar structure and composition, individual species identification within a narrow wavelength range may be ambiguous. Only by measuring spectral reflectance of the pure laboratory ices from the visible through the near and mid-infrared can absorption bands unique to each be observed, cataloged and compared to planetary reflectance data. We present here spectra of organic ices belonging to eight families, the alkanes, cycloalkanes, alkenes, alkynes, aromatics, nitriles, amines, and cyanides. Many of these compounds are predicted to coat the surface of Titan and indeed, a number of atmospheric windows, particularly at 5 microns, have allowed their identification with VIMS (Clark et al., DPS 2006, this volume). The spectral properties of these materials have applications to other solar system surfaces and remote sensing of terrestrial

  6. Pigments which reflect infrared radiation from fire

    DOEpatents

    Berdahl, P.H.

    1998-09-22

    Conventional paints transmit or absorb most of the intense infrared (IR) radiation emitted by fire, causing them to contribute to the spread of fire. The present invention comprises a fire retardant paint additive that reflects the thermal IR radiation emitted by fire in the 1 to 20 micrometer ({micro}m) wavelength range. The important spectral ranges for fire control are typically about 1 to about 8 {micro}m or, for cool smoky fires, about 2 {micro}m to about 16 {micro}m. The improved inventive coatings reflect adverse electromagnetic energy and slow the spread of fire. Specific IR reflective pigments include titanium dioxide (rutile) and red iron oxide pigments with diameters of about 1 {micro}m to about 2 {micro}m and thin leafing aluminum flake pigments. 4 figs.

  7. Infrared spectroscopy of radiation-chemical transformation of n-hexane on a beryllium surface

    NASA Astrophysics Data System (ADS)

    Gadzhieva, N. N.

    2017-07-01

    The radiation-chemical decomposition of n-hexane in a Be- n-hexane system under the effect of γ-irradiation at room temperature is studied by infrared reflection-absorption spectroscopy. In the absorbed dose range 5 kGy ≤ Vγ ≤ 50 kGy, intermediate surface products of radiation-heterogeneous decomposition of n-hexane (beryllium alkyls, π-olefin complexes, and beryllium hydrides) are detected. It is shown that complete radiolysis occurs at Vγ = 30 kGy; below this dose, decomposition of n-hexane occurs only partially, while higher doses lead to steady-state saturation. The radiation-chemical yield of the final decomposition product—molecular hydrogen—is determined to be G ads(H2) = 24.8 molecules/100 eV. A possible mechanism of this process is discussed.

  8. Identification of Medicinal Mugua Origin by Near Infrared Spectroscopy Combined with Partial Least-squares Discriminant Analysis.

    PubMed

    Han, Bangxing; Peng, Huasheng; Yan, Hui

    2016-01-01

    Mugua is a common Chinese herbal medicine. There are three main medicinal origin places in China, Xuancheng City Anhui Province, Qijiang District Chongqing City, Yichang City, Hubei Province, and suitable for food origin places Linyi City Shandong Province. To construct a qualitative analytical method to identify the origin of medicinal Mugua by near infrared spectroscopy (NIRS). Partial least squares discriminant analysis (PLSDA) model was established after the Mugua derived from five different origins were preprocessed by the original spectrum. Moreover, the hierarchical cluster analysis was performed. The result showed that PLSDA model was established. According to the relationship of the origins-related important score and wavenumber, and K-mean cluster analysis, the Muguas derived from different origins were effectively identified. NIRS technology can quickly and accurately identify the origin of Mugua, provide a new method and technology for the identification of Chinese medicinal materials. After preprocessed by D1+autoscale, more peaks were increased in the preprocessed Mugua in the near infrared spectrumFive latent variable scores could reflect the information related to the origin place of MuguaOrigins of Mugua were well-distinguished according to K. mean value clustering analysis. Abbreviations used: TCM: Traditional Chinese Medicine, NIRS: Near infrared spectroscopy, SG: Savitzky-Golay smoothness, D1: First derivative, D2: Second derivative, SNV: Standard normal variable transformation, MSC: Multiplicative scatter correction, PLSDA: Partial least squares discriminant analysis, LV: Latent variable, VIP scores: Important score.

  9. Photothermoelastic contrast in nanoscale infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Morozovska, Anna N.; Eliseev, Eugene A.; Borodinov, Nikolay; Ovchinnikova, Olga S.; Morozovsky, Nicholas V.; Kalinin, Sergei V.

    2018-01-01

    The contrast formation mechanism in nanoscale Infrared (IR) Spectroscopy is analyzed. The temperature distribution and elastic displacement across the illuminated T-shape boundary between two materials with different IR-radiation absorption coefficients and thermo-physical and elastic properties located on a rigid substrate are calculated self-consistently for different frequencies f ˜ (1 kHz-1 MHz) of IR-radiation modulation (fully coupled problem). Analytical expressions for the temperature and displacement profiles across the "thermo-elastic step" are derived in the decoupling approximation for f = 0 ("static limit"), and conditions for approximation validity at low frequencies of IR-modulation are established. The step height was found to be thickness-independent for thick layers and proportional to the square of the thickness for very thin films. The theoretical results will be of potential interest for applications in the scanning thermo-ionic and thermal infrared microscopies for relatively long sample thermalization times and possibly for photothermal induced resonance microscopy using optomechanical probes.

  10. Toward optical guidance during endoscopic ultrasound-guided fine needle aspirations of pancreatic masses using single fiber reflectance spectroscopy: a feasibility study

    NASA Astrophysics Data System (ADS)

    Stegehuis, Paulien L.; Boogerd, Leonora S. F.; Inderson, Akin; Veenendaal, Roeland A.; van Gerven, P.; Bonsing, Bert A.; Sven Mieog, J.; Amelink, Arjen; Veselic, Maud; Morreau, Hans; van de Velde, Cornelis J. H.; Lelieveldt, Boudewijn P. F.; Dijkstra, Jouke; Robinson, Dominic J.; Vahrmeijer, Alexander L.

    2017-02-01

    Endoscopic ultrasound-guided fine needle aspirations (EUS-FNA) of pancreatic masses suffer from sample errors and low-negative predictive values. Fiber-optic spectroscopy in the visible to near-infrared wavelength spectrum can noninvasively extract physiological parameters from tissue and has the potential to guide the sampling process and reduce sample errors. We assessed the feasibility of single fiber (SF) reflectance spectroscopy measurements during EUS-FNA of pancreatic masses and its ability to distinguish benign from malignant pancreatic tissue. A single optical fiber was placed inside a 19-gauge biopsy needle during EUS-FNA and at least three reflectance measurements were taken prior to FNA. Spectroscopy measurements did not cause any related adverse events and prolonged procedure time with ˜5 min. An accurate correlation between spectroscopy measurements and cytology could be made in nine patients (three benign and six malignant). The oxygen saturation and bilirubin concentration were significantly higher in benign tissue compared with malignant tissue (55% versus 21%, p=0.038; 166 μmol/L versus 17 μmol/L, p=0.039, respectively). To conclude, incorporation of SF spectroscopy during EUS-FNA was feasible, safe, and relatively quick to perform. The optical properties of benign and malignant pancreatic tissue are different, implying that SF spectroscopy can potentially guide the FNA sampling.

  11. Diagnosis of Cell Death by Means of Infrared Spectroscopy

    PubMed Central

    Zelig, Udi; Kapelushnik, Joseph; Moreh, Raymond; Mordechai, Shaul; Nathan, Ilana

    2009-01-01

    Abstract Fourier transform infrared (FTIR) spectroscopy has been established as a fast spectroscopic method for biochemical analysis of cells and tissues. In this research we aimed to investigate FTIR's utility for identifying and characterizing different modes of cell death, using leukemic cell lines as a model system. CCRF-CEM and U937 leukemia cells were treated with arabinoside and doxorubicin apoptosis inducers, as well as with potassium cyanide, saponin, freezing-thawing, and H2O2 necrosis inducers. Cell death mode was determined by various gold standard biochemical methods in parallel with FTIR-microscope measurements. Both cell death modes exhibit large spectral changes in lipid absorbance during apoptosis and necrosis; however, these changes are similar and thus cannot be used to distinguish apoptosis from necrosis. In contrast to the above confounding factor, our results reveal that apoptosis and necrosis can still be distinguished by the degree of DNA opaqueness to infrared light. Moreover, these two cell death modes also can be differentiated by their infrared absorbance, which relates to the secondary structure of total cellular protein. In light of these findings, we conclude that, because of its capacity to monitor multiple biomolecular parameters, FTIR spectroscopy enables unambiguous and easy analysis of cell death modes and may be useful for biochemical and medical applications. PMID:19804743

  12. Identification of fungal phytopathogens using Fourier transform infrared-attenuated total reflection spectroscopy and advanced statistical methods

    NASA Astrophysics Data System (ADS)

    Salman, Ahmad; Lapidot, Itshak; Pomerantz, Ami; Tsror, Leah; Shufan, Elad; Moreh, Raymond; Mordechai, Shaul; Huleihel, Mahmoud

    2012-01-01

    The early diagnosis of phytopathogens is of a great importance; it could save large economical losses due to crops damaged by fungal diseases, and prevent unnecessary soil fumigation or the use of fungicides and bactericides and thus prevent considerable environmental pollution. In this study, 18 isolates of three different fungi genera were investigated; six isolates of Colletotrichum coccodes, six isolates of Verticillium dahliae and six isolates of Fusarium oxysporum. Our main goal was to differentiate these fungi samples on the level of isolates, based on their infrared absorption spectra obtained using the Fourier transform infrared-attenuated total reflection (FTIR-ATR) sampling technique. Advanced statistical and mathematical methods: principal component analysis (PCA), linear discriminant analysis (LDA), and k-means were applied to the spectra after manipulation. Our results showed significant spectral differences between the various fungi genera examined. The use of k-means enabled classification between the genera with a 94.5% accuracy, whereas the use of PCA [3 principal components (PCs)] and LDA has achieved a 99.7% success rate. However, on the level of isolates, the best differentiation results were obtained using PCA (9 PCs) and LDA for the lower wavenumber region (800-1775 cm-1), with identification success rates of 87%, 85.5%, and 94.5% for Colletotrichum, Fusarium, and Verticillium strains, respectively.

  13. Applications of Quantum Cascade Laser Spectroscopy in the Analysis of Pharmaceutical Formulations.

    PubMed

    Galán-Freyle, Nataly J; Pacheco-Londoño, Leonardo C; Román-Ospino, Andrés D; Hernandez-Rivera, Samuel P

    2016-09-01

    Quantum cascade laser spectroscopy was used to quantify active pharmaceutical ingredient content in a model formulation. The analyses were conducted in non-contact mode by mid-infrared diffuse reflectance. Measurements were carried out at a distance of 15 cm, covering the spectral range 1000-1600 cm(-1) Calibrations were generated by applying multivariate analysis using partial least squares models. Among the figures of merit of the proposed methodology are the high analytical sensitivity equivalent to 0.05% active pharmaceutical ingredient in the formulation, high repeatability (2.7%), high reproducibility (5.4%), and low limit of detection (1%). The relatively high power of the quantum-cascade-laser-based spectroscopic system resulted in the design of detection and quantification methodologies for pharmaceutical applications with high accuracy and precision that are comparable to those of methodologies based on near-infrared spectroscopy, attenuated total reflection mid-infrared Fourier transform infrared spectroscopy, and Raman spectroscopy. © The Author(s) 2016.

  14. Reflectance and fluorescence spectroscopies in photodynamic therapy

    NASA Astrophysics Data System (ADS)

    Finlay, Jarod C.

    In vivo fluorescence spectroscopy during photodynamic therapy (PDT) has the potential to provide information on the distribution and degradation of sensitizers, the formation of fluorescent photoproducts and changes in tissue autofluorescence induced by photodynamic treatment. Reflectance spectroscopy allows quantification of light absorption and scattering in tissue. We present the results of several related studies of fluorescence and reflectance spectroscopy and their applications to photodynamic dosimetry. First, we develop and test an empirical method for the correction of the distortions imposed on fluorescence spectra by absorption and scattering in turbid media. We characterize the irradiance dependence of the in vivo photobleaching of three sensitizers, protoporphyrin IX (PpIX), Photofrin and mTHPC, in a rat skin model. The photobleaching and photoproduct formation of PpIX exhibit irradiance dependence consistent with singlet oxygen (1O2)-mediated bleaching. The bleaching of mTHPC occurs in two phases, only one of which is consistent with a 1O 2-mediated mechanism. Photofrin's bleaching is independent of irradiance, although its photoproduct formation is not. This can be explained by a mixed-mechanism bleaching model. Second, we develop an algorithm for the determination of tissue optical properties using diffuse reflectance spectra measured at a single source-detector separation and demonstrate the recovery of the hemoglobin oxygen dissociation curve from tissue-simulating phantoms containing human erythrocytes. This method is then used to investigate the heterogeneity of oxygenation response in murine tumors induced by carbogen inhalation. We find that while the response varies among animals and within each tumor, the majority of tumors exhibit an increase in blood oxygenation during carbogen breathing. We present a forward-adjoint model of fluorescence propagation that uses the optical property information acquired from reflectance spectroscopy to

  15. Renal geology (quantitative renal stone analysis) by 'Fourier transform infrared spectroscopy'.

    PubMed

    Singh, Iqbal

    2008-01-01

    To prospectively determine the precise stone composition (quantitative analysis) by using infrared spectroscopy in patients with urinary stone disease presenting to our clinic. To determine an ideal method for stone analysis suitable for use in a clinical setting. After routine and a detailed metabolic workup of all patients of urolithiasis, stone samples of 50 patients of urolithiasis satisfying the entry criteria were subjected to the Fourier transform infrared spectroscopic analysis after adequate sample homogenization at a single testing center. Calcium oxalate monohydrate and dihydrate stone mixture was most commonly encountered in 35 (71%) followed by calcium phosphate, carbonate apatite, magnesium ammonium hexahydrate and xanthine stones. Fourier transform infrared spectroscopy allows an accurate, reliable quantitative method of stone analysis. It also helps in maintaining a computerized large reference library. Knowledge of precise stone composition may allow the institution of appropriate prophylactic therapy despite the absence of any detectable metabolic abnormalities. This may prevent and or delay stone recurrence.

  16. [Infrared spectroscopy and XRD studies of coral fossils].

    PubMed

    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.

  17. Application to Noninvasive Measurement of Blood Components Based on Infrared Spectroscopy

    NASA Astrophysics Data System (ADS)

    Tamura, Kazuto; Ishizawa, Hiroaki; Fujita, Keiichi; Kaneko, Wataru; Morikawa, Tomotaka; Toba, Eiji; Kobayashi, Hideo

    Recently, lifestyle diseases (diabetics, hyperlipemia etc.) have been steadily increasing, because change of diet, lack of exercise, increase an alcoholic intake, and increase a stress. It is a matter of vital importance to us. About tens of millions of people in Japan have approached the danger of lifestyle diseases. So they have to do a blood test to make sure that they have controlled physical condition themselves. Therefore, they have to measure blood components again and again. So, they are burden too heavy. This paper describes a new noninvasive measurement of blood components based on optical sensing. This uses Fourier transform infrared spectroscopy of attenuated total reflection. In order to study, the influence of individual difference, the internal standard method was introduced. This paper describes the detail of the internal standard method and its effect to the blood components calibration. Significant improvement was obtained by using the internal standard.

  18. Detection and identification of multiple adulterants in plant food supplements using attenuated total reflectance-Infrared spectroscopy.

    PubMed

    Deconinck, E; Aouadi, C; Bothy, J L; Courselle, P

    2018-04-15

    Due to the rising popularity of dietary supplements, especially plant food supplements, and alternative herbal medicines, a whole market developed and these products became freely available through internet. Though several searches revealed that at least a part of these products, especially the ones obtained from websites disclosing their physical identity, are aldulterated with pharmaceutical compounds. This causes a threat for public health, since these compounds are not declared and therefore adverse effects will not immediately be related to the product. The more the adulterants can interfere with other medicinal treatments. Since the present active pharmaceutical ingredients are not declared on the package and the products are sold as 100% natural or herbal in nature, it is very difficult for custom personnel to discriminate between products to be confiscated or not. Therefore easy to apply analytical approaches to discriminate between adulterated and non-adulterated products are necessary. This paper presents an approach based on infrared spectroscopy combined with attenuated total reflectance (ATR) and partial least squares- discriminant analysis (PLS-DA) to easily differentiate between adulterated and non- adulterated plant food supplements and to get a first idea of the nature of the adulterant present. The performance of PLS-DA models based on Mid-IR and NIR data were compared as well as models based on the combined data. Further three preprocessing strategies were compared. The best performance was obtained for a PLS-DA model using Mid-IR data with the second derivative as preprocessing method. This model showed a correct classification rate of 98.3% for an external test set. Also eight real samples were screened using the model and for seven of these samples a correct classification was obtained. Generally it could be concluded that the obtained model and the presented approach could be used at customs to discriminate between adulterated and non

  19. A Decline in Intraoperative Renal Near-Infrared Spectroscopy Is Associated With Adverse Outcomes in Children Following Cardiac Surgery.

    PubMed

    Gist, Katja M; Kaufman, Jonathan; da Cruz, Eduardo M; Friesen, Robert H; Crumback, Sheri L; Linders, Megan; Edelstein, Charles; Altmann, Christopher; Palmer, Claire; Jalal, Diana; Faubel, Sarah

    2016-04-01

    Renal near-infrared spectroscopy is known to be predictive of acute kidney injury in children following cardiac surgery using a series of complex equations and area under the curve. This study was performed to determine if a greater than or equal to 20% reduction in renal near-infrared spectroscopy for 20 consecutive minutes intraoperatively or within the first 24 postoperative hours is associated with 1) acute kidney injury, 2) increased acute kidney injury biomarkers, or 3) other adverse clinical outcomes in children following cardiac surgery. Prospective single center observational study. Pediatric cardiac ICU. Children less than or equal to age 4 years who underwent cardiac surgery with the use of cardiopulmonary bypass during the study period (June 2011-July 2012). None. A reduction in near-infrared spectroscopy was not associated with acute kidney injury. Nine of 12 patients (75%) with a reduction in renal near-infrared spectroscopy did not develop acute kidney injury. The remaining three patients had mild acute kidney injury (pediatric Risk, Injury, Failure, Loss, End stage-Risk). A reduction in renal near-infrared spectroscopy was associated with the following adverse clinical outcomes: 1) a longer duration of mechanical ventilation (p = 0.05), 2) longer intensive care length of stay (p = 0.05), and 3) longer hospital length of stay (p < 0.01). A decline in renal near-infrared spectroscopy in combination with an increase in serum interleukin-6 and serum interleukin-8 was associated with a longer intensive care length of stay, and the addition of urine interleukin-18 to this was associated with a longer hospital length of stay. In this cohort, the rate of acute kidney injury was much lower than anticipated thereby limiting the evaluation of a reduction in renal near-infrared spectroscopy as a predictor of acute kidney injury. A greater than or equal to 20% reduction in renal near-infrared spectroscopy was significantly associated with adverse outcomes in

  20. FTIR-ATR infrared spectroscopy for the detection of ochratoxin A in dried vine fruit.

    PubMed

    Galvis-Sánchez, Andrea C; Barros, Antonio; Delgadillo, Ivonne

    2007-11-01

    A method of screening sultanas for ochratoxin A (OTA) contamination, using mid-infrared spectroscopy/Golden Gate single-reflection ATR (attenuated total reflection), is described. The main spectral characteristics of sultanas from different sources were identified in a preliminary acquisition and spectral analysis study. Principal component analysis (PCA) showed that samples of various origins had different spectral characteristics, especially in water content and the fingerprint region. A lack of reproducibility was observed in the spectra acquired on different days. However, spectral repeatability was greatly improved when water activity of the sample was set at 0.62. A calibration curve of OTA was constructed in the range 10-40 microg OTA kg(-1). Samples with OTA levels higher than 20 microg kg(-1) were separated from samples contaminated with a lower concentration (10 microg OTA kg(-1)) and from uncontaminated samples. The reported methodology is a reliable and simple technique for screening dried vine fruit for OTA.

  1. Mid-infrared, long wave infrared (4-12 μm) molecular emission signatures from pharmaceuticals using laser-induced breakdown spectroscopy (LIBS).

    PubMed

    Yang, Clayton S-C; Brown, Ei E; Kumi-Barimah, Eric; Hommerich, Uwe H; Jin, Feng; Trivedi, Sudhir B; Samuels, Alan C; Snyder, A Peter

    2014-01-01

    In an effort to augment the atomic emission spectra of conventional laser-induced breakdown spectroscopy (LIBS) and to provide an increase in selectivity, mid-wave to long-wave infrared (IR), LIBS studies were performed on several organic pharmaceuticals. Laser-induced breakdown spectroscopy signature molecular emissions of target organic compounds are observed for the first time in the IR fingerprint spectral region between 4-12 μm. The IR emission spectra of select organic pharmaceuticals closely correlate with their respective standard Fourier transform infrared spectra. Intact and/or fragment sample molecular species evidently survive the LIBS event. The combination of atomic emission signatures derived from conventional ultraviolet-visible-near-infrared LIBS with fingerprints of intact molecular entities determined from IR LIBS promises to be a powerful tool for chemical detection.

  2. Exploration of organic-inorganic hybrid perovskites for surface-enhanced infrared spectroscopy of small molecules.

    PubMed

    Chen, Jia; Mo, Zhi-Hong; Yang, Xiao; Zhou, Hai-Ling; Gao, Qin

    2017-06-22

    The organic-inorganic hybrid perovskites efficiently enhance the infrared absorption of small molecules. It is suggested that the quantum wells of perovskites enable the electrons of the perovskites to be excited by light in the infrared region. The exploration has opened a new path for chemical sensing through infrared spectroscopy.

  3. Integrated Mueller-matrix near-infrared imaging and point-wise spectroscopy improves colonic cancer detection

    PubMed Central

    Wang, Jianfeng; Zheng, Wei; Lin, Kan; Huang, Zhiwei

    2016-01-01

    We report the development and implementation of a unique integrated Mueller-matrix (MM) near-infrared (NIR) imaging and Mueller-matrix point-wise diffuse reflectance (DR) spectroscopy technique for improving colonic cancer detection and diagnosis. Point-wise MM DR spectra can be acquired from any suspicious tissue areas indicated by MM imaging. A total of 30 paired colonic tissue specimens (normal vs. cancer) were measured using the integrated MM imaging and point-wise MM DR spectroscopy system. Polar decomposition algorithms are employed on the acquired images and spectra to derive three polarization metrics including depolarization, diattentuation and retardance for colonic tissue characterization. The decomposition results show that tissue depolarization and retardance are significantly decreased (p<0.001, paired 2-sided Student’s t-test, n = 30); while the tissue diattentuation is significantly increased (p<0.001, paired 2-sided Student’s t-test, n = 30) associated with colonic cancer. Further partial least squares discriminant analysis (PLS-DA) and leave-one tissue site-out, cross validation (LOSCV) show that the combination of the three polarization metrics provide the best diagnostic accuracy of 95.0% (sensitivity: 93.3%, and specificity: 96.7%) compared to either of the three polarization metrics (sensitivities of 93.3%, 83.3%, and 80.0%; and specificities of 90.0%, 96.7%, and 80.0%, respectively, for the depolarization, diattentuation and retardance metrics) for colonic cancer detection. This work suggests that the integrated MM NIR imaging and point-wise MM NIR diffuse reflectance spectroscopy has the potential to improve the early detection and diagnosis of malignant lesions in the colon. PMID:27446640

  4. A quantitative study for determination of sugar concentration using attenuated total reflectance terahertz (ATR-THz) spectroscopy

    NASA Astrophysics Data System (ADS)

    Suhandy, Diding; Suzuki, Tetsuhito; Ogawa, Yuichi; Kondo, Naoshi; Ishihara, Takeshi; Takemoto, Yuichiro

    2011-06-01

    The objective of our research was to use ATR-THz spectroscopy together with chemometric for quantitative study in food analysis. Glucose, fructose and sucrose are main component of sugar both in fresh and processed fruits. The use of spectroscopic-based method for sugar determination is well reported especially using visible, near infrared (NIR) and middle infrared (MIR) spectroscopy. However, the use of terahertz spectroscopy for sugar determination in fruits has not yet been reported. In this work, a quantitative study for sugars determination using attenuated total reflectance terahertz (ATR-THz) spectroscopy was conducted. Each samples of glucose, fructose and sucrose solution with different concentrations were prepared respectively and their absorbance spectra between wavenumber 20 and 450 cm-1 (between 0.6 THz and 13.5 THz) were acquired using a terahertz-based Fourier Transform spectrometer (FARIS-1S, JASCO Co., Japan). This spectrometer was equipped with a high pressure of mercury lamp as light source and a pyroelectric sensor made from deuterated L-alanine triglycine sulfate (DLTGS) as detector. Each spectrum was acquired using 16 cm-1 of resolution and 200 scans for averaging. The spectra of water and sugar solutions were compared and discussed. The results showed that increasing sugar concentration caused decreasing absorbance. The correlation between sugar concentration and its spectra was investigated using multivariate analysis. Calibration models for glucose, fructose and sucrose determination were developed using partial least squares (PLS) regression. The calibration model was evaluated using some parameters such as coefficient of determination (R2), standard error of calibration (SEC), standard error of prediction (SEP), bias between actual and predicted sugar concentration value and ratio prediction to deviation (RPD) parameter. The cross validation method was used to validate each calibration model. It is showed that the use of ATR

  5. [Investigation of fibrous cultural materials by infrared spectroscopy].

    PubMed

    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

  6. Attenuated total reflection fourier transform infrared spectroscopy towards disclosing mechanism of bacterial adhesion on thermally stabilized titanium nano-interfaces.

    PubMed

    Gopal, Judy; Chun, Sechul; Doble, Mukesh

    2016-08-01

    Titanium is widely used as medical implant material and as condenser material in the nuclear industry where its integrity is questioned due to its susceptibility to bacterial adhesion. A systematic investigation on the influence of thermally (50-800 °C) stabilized titanium (TS-Ti) nano oxide towards bacterial adhesion was carried out. The results showed that below 350 °C significant bacterio-phobicity was observed, while above 500 °C significant affinity towards bacterial cells was recorded. Conventional characterization tools such as HR-TEM and XRD did not provide much insight on the changes occurring on the oxide film with heat treatment, however, attenuated total reflection fourier transform infrared spectroscopy (ATR-FTIR) of the surface showed significant changes in the spectral pattern as a function of increasing heat treatment. It was observed that elevated OH, N-H and C=O groups and rutile titania on the TS-Ti oxide films led to higher affinity for bacterial adhesion. On the other hand low temperature TS-Ti nanooxide films (<350 °C) showed high C-H groups and decreased OH groups on their surface, which possibly contributed towards their bacterio-phobicity. The TS-Ti nanooxide film grown at 50 °C was observed to be the most efficient anti-bacterial adhesion interface, while the 800 °C interface was the one showing highest affinity towards bacterial adhesion. This study confirms the successful application of ATR-FTIR technique for nano-oxide film characterization and towards understanding the variations in bacterial interaction of such nano interfaces.

  7. Preliminary evaluation of infrared spectroscopy for the differentiation of Brettanomyces bruxellensis strains isolated from red wines.

    PubMed

    Oelofse, A; Malherbe, S; Pretorius, I S; Du Toit, M

    2010-10-15

    The objective of this study was to evaluate different infrared spectroscopy methods in combination with chemometrics for the differentiation between Brettanomyces bruxellensis strains. These methods of discrimination were applied to intact yeast cells of B. bruxellensis strains and on wines spoiled by the same strains. Eleven wine isolates of B. bruxellensis were evaluated for volatile phenol production in red wine and their genetic diversity was determined by Restriction Endonuclease Analysis-Pulsed Field Gel Electrophoresis (REA-PFGE). Fourier transform mid-infrared (FTMIR) spectroscopy was used to obtain spectral fingerprints of the spoiled wines. Attenuated total reflectance (ATR) was used to obtain spectral fingerprints from the intact cells of the 11 B. bruxellensis strains. The groupings from the genetic fingerprints obtained with REA-PFGE were used as reference firstly for comparison with the groupings observed with the FTMIR spectral fingerprint of the wines and secondly for the FTIR-ATR spectral fingerprints from the whole cells. Results indicated that ATR-IR spectra obtained by scanning whole cells of B. bruxellensis could be useful for rapid strain typing in comparison or complementary to molecular techniques and FTMIR spectra from wines provide a useful resource for the discrimination between B. bruxellensis contaminated wines. Copyright © 2010 Elsevier B.V. All rights reserved.

  8. Varietal discrimination of hop pellets by near and mid infrared spectroscopy.

    PubMed

    Machado, Julio C; Faria, Miguel A; Ferreira, Isabel M P L V O; Páscoa, Ricardo N M J; Lopes, João A

    2018-04-01

    Hop is one of the most important ingredients of beer production and several varieties are commercialized. Therefore, it is important to find an eco-real-time-friendly-low-cost technique to distinguish and discriminate hop varieties. This paper describes the development of a method based on vibrational spectroscopy techniques, namely near- and mid-infrared spectroscopy, for the discrimination of 33 commercial hop varieties. A total of 165 samples (five for each hop variety) were analysed by both techniques. Principal component analysis, hierarchical cluster analysis and partial least squares discrimination analysis were the chemometric tools used to discriminate positively the hop varieties. After optimizing the spectral regions and pre-processing methods a total of 94.2% and 96.6% correct hop varieties discrimination were obtained for near- and mid-infrared spectroscopy, respectively. The results obtained demonstrate the suitability of these vibrational spectroscopy techniques to discriminate different hop varieties and consequently their potential to be used as an authenticity tool. Compared with the reference procedures normally used for hops variety discrimination these techniques are quicker, cost-effective, non-destructive and eco-friendly. Copyright © 2017 Elsevier B.V. All rights reserved.

  9. A fecal near-infrared reflectance spectroscopy-aided methodology to determine goat dietary composition in a Mediterranean shrubland.

    PubMed

    Glasser, T; Landau, S; Ungar, E D; Perevolotsky, A; Dvash, L; Muklada, H; Kababya, D; Walker, J W

    2008-06-01

    An ecologically sound approach to the problem of brush encroachment onto Israeli rangeland might be their utilization by goats, but better knowledge of the feeding selectivity and ability of goats to thrive in encroached areas is required to devise viable production systems. Direct observation of bites could provide precise and accurate estimates of diet selection, but construction of a sufficiently large database would require too much time. The present study describes the first attempt to construct fecal near-infrared reflectance spectroscopy (NIRS) calibrations of the botanical and nutritional composition of the diet, and of the total intake of free-ranging goats, based on reference values determined with bite-count procedures. Calibration of fecal NIRS was based on 43 observations encompassing 3 goat breeds and 4 periods (spring, summer, and fall of 2004, and spring of 2005). Each observation comprised 242 min of continuous recording of the species and bite-type category selected by a single animal, on each of 2 consecutive days. The mass and chemical quality of each species and bite-type category-a total of more than 200,000 bites-were determined by using the simulated bite technique. Associated feces were scanned in the 1,100- to 2,500-nm range with a reflectance monochromator. Fecal NIRS calibrations had reasonable precision for dietary percentages of the 3 main botanical components: herbaceous vegetation (as one category; R(2) = 0.85), Phillyrea latifolia (R(2) = 0.89), and tannin-rich Pistacia lentiscus (R(2) = 0.77), with SE of cross-validation (SECV) of 7.8, 6.3, and 5.6% of DM, respectively. The R(2) values for dietary percentages of CP, NDF, IVDMD, and polyethylene glycol-binding tannins were 0.93, 0.88, 0.91, and 0.74, respectively, with SECV values of 0.9, 2.1, 4.3, and 0.9% of DM, respectively. The R(2) values for intakes of herbaceous vegetation, P. latifolia, and P. lentiscus were 0.80, 0.75, and 0.65, with SECV values of 71, 64, and 46 g of DM

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

    PubMed

    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.

  11. Infrared Spectroscopy as a Chemical Fingerprinting Tool

    NASA Technical Reports Server (NTRS)

    Huff, Timothy L.

    2003-01-01

    Infrared (IR) spectroscopy is a powerful analytical tool in the chemical fingerprinting of materials. Any sample material that will interact with infrared light produces a spectrum and, although normally associated with organic materials, inorganic compounds may also be infrared active. The technique is rapid, reproducible and usually non-invasive to the sample. That it is non-invasive allows for additional characterization of the original material using other analytical techniques including thermal analysis and RAMAN spectroscopic techniques. With the appropriate accessories, the technique can be used to examine samples in liquid, solid or gas phase. Both aqueous and non-aqueous free-flowing solutions can be analyzed, as can viscous liquids such as heavy oils and greases. Solid samples of varying sizes and shapes may also be examined and with the addition of microscopic IR (microspectroscopy) capabilities, minute materials such as single fibers and threads may be analyzed. With the addition of appropriate software, microspectroscopy can be used for automated discrete point or compositional surface area mapping, with the latter providing a means to record changes in the chemical composition of a material surface over a defined area. Due to the ability to characterize gaseous samples, IR spectroscopy can also be coupled with thermal processes such as thermogravimetric (TG) analyses to provide both thermal and chemical data in a single run. In this configuration, solids (or liquids) heated in a TG analyzer undergo decomposition, with the evolving gases directed into the IR spectrometer. Thus, information is provided on the thermal properties of a material and the order in which its chemical constituents are broken down during incremental heating. Specific examples of these varied applications will be cited, with data interpretation and method limitations further discussed.

  12. Crystallographically Anisotropic Shape of Forsterite: New Probe for Evaluating Dust Formation History from Infrared Spectroscopy

    NASA Astrophysics Data System (ADS)

    Takigawa, Aki; Tachibana, Shogo

    2012-05-01

    Crystalline dust has been observed by infrared spectroscopy around dust-enshrouded asymptotic giant branch stars, in protoplanetary disks, and from some comets. Crystalline materials often have a specific shape related to a specific crystallographic orientation (crystallographically anisotropic shape), which reflects the anisotropic nature of crystals, and their infrared spectral features depend on crystallographically anisotropic shapes. The crystallographically anisotropic shape is thus a potentially powerful probe to evaluate circumstellar dust-forming conditions quantitatively. In order to assess the possibility to determine the crystallographically anisotropic shape from infrared spectra, we calculated mass absorption coefficients for ellipsoidal forsterite particles, the most abundant circumstellar crystalline silicate, elongated and flattened along the crystallographic a-, b-, and c-axes with various aspect ratios in the wavelength range of 9-70 μm. It was found that differences in infrared features caused by various crystallographicaly anisotropic shapes are distinguishable from each other irrespective of the effects of temperature, size, chemical composition, and grain edges of forsterite in the range of 9-12 μm and 15-20 μm. We thus concluded that the crystallographically anisotropic shape of forsterite can be deduced from peak features in infrared spectra. We also showed that the crystallographically anisotropic shapes formed by evaporation and condensation of forsterite can be distinguished from each other and the temperature condition for evaporation can be evaluated from the peak features. We applied the present results to the infrared spectrum of a protoplanetary disk HD100546 and found that a certain fraction (~25%) of forsterite dust may have experienced high-temperature evaporation (>1600 K).

  13. High-speed high-sensitivity infrared spectroscopy using mid-infrared swept lasers (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Childs, David T. D.; Groom, Kristian M.; Hogg, Richard A.; Revin, Dmitry G.; Cockburn, John W.; Rehman, Ihtesham U.; Matcher, Stephen J.

    2016-03-01

    Infrared spectroscopy is a highly attractive read-out technology for compositional analysis of biomedical specimens because of its unique combination of high molecular sensitivity without the need for exogenous labels. Traditional techniques such as FTIR and Raman have suffered from comparatively low speed and sensitivity however recent innovations are challenging this situation. Direct mid-IR spectroscopy is being speeded up by innovations such as MEMS-based FTIR instruments with very high mirror speeds and supercontinuum sources producing very high sample irradiation levels. Here we explore another possible method - external cavity quantum cascade lasers (EC-QCL's) with high cavity tuning speeds (mid-IR swept lasers). Swept lasers have been heavily developed in the near-infrared where they are used for non-destructive low-coherence imaging (OCT). We adapt these concepts in two ways. Firstly by combining mid-IR quantum cascade gain chips with external cavity designs adapted from OCT we achieve spectral acquisition rates approaching 1 kHz and demonstrate potential to reach 100 kHz. Secondly we show that mid-IR swept lasers share a fundamental sensitivity advantage with near-IR OCT swept lasers. This makes them potentially able to achieve the same spectral SNR as an FTIR instrument in a time x N shorter (N being the number of spectral points) under otherwise matched conditions. This effect is demonstrated using measurements of a PDMS sample. The combination of potentially very high spectral acquisition rates, fundamental SNR advantage and the use of low-cost detector systems could make mid-IR swept lasers a powerful technology for high-throughput biomedical spectroscopy.

  14. Modeling thermal infrared (2-14 micrometer) reflectance spectra of frost and snow

    NASA Technical Reports Server (NTRS)

    Wald, Andrew E.

    1994-01-01

    Existing theories of radiative transfer in close-packed media assume that each particle scatters independently of its neighbors. For opaque particles, such as are common in the thermal infrared, this assumption is not valid, and these radiative transfer theories will not be accurate. A new method is proposed, called 'diffraction subtraction', which modifies the scattering cross section of close-packed large, opaque spheres to account for the effect of close packing on the diffraction cross section of a scattering particle. This method predicts the thermal infrared reflectance of coarse (greater than 50 micrometers radius), disaggregated granular snow. However, such coarse snow is typically old and metamorphosed, with adjacent grains welded together. The reflectance of such a welded block can be described as partly Fresnel in nature and cannot be predicted using Mie inputs to radiative transfer theory. Owing to the high absorption coefficient of ice in the thermal infrared, a rough surface reflectance model can be used to calculate reflectance from such a block. For very small (less than 50 micrometers), disaggregated particles, it is incorrect in principle to treat diffraction independently of reflection and refraction, and the theory fails. However, for particles larger than 50 micrometers, independent scattering is a valid assumption, and standard radiative transfer theory works.

  15. In-line multipoint near-infrared spectroscopy for moisture content quantification during freeze-drying.

    PubMed

    Kauppinen, Ari; Toiviainen, Maunu; Korhonen, Ossi; Aaltonen, Jaakko; Järvinen, Kristiina; Paaso, Janne; Juuti, Mikko; Ketolainen, Jarkko

    2013-02-19

    During the past decade, near-infrared (NIR) spectroscopy has been applied for in-line moisture content quantification during a freeze-drying process. However, NIR has been used as a single-vial technique and thus is not representative of the entire batch. This has been considered as one of the main barriers for NIR spectroscopy becoming widely used in process analytical technology (PAT) for freeze-drying. Clearly it would be essential to monitor samples that reliably represent the whole batch. The present study evaluated multipoint NIR spectroscopy for in-line moisture content quantification during a freeze-drying process. Aqueous sucrose solutions were used as model formulations. NIR data was calibrated to predict the moisture content using partial least-squares (PLS) regression with Karl Fischer titration being used as a reference method. PLS calibrations resulted in root-mean-square error of prediction (RMSEP) values lower than 0.13%. Three noncontact, diffuse reflectance NIR probe heads were positioned on the freeze-dryer shelf to measure the moisture content in a noninvasive manner, through the side of the glass vials. The results showed that the detection of unequal sublimation rates within a freeze-dryer shelf was possible with the multipoint NIR system in use. Furthermore, in-line moisture content quantification was reliable especially toward the end of the process. These findings indicate that the use of multipoint NIR spectroscopy can achieve representative quantification of moisture content and hence a drying end point determination to a desired residual moisture level.

  16. Fully stabilized mid-infrared frequency comb for high-precision molecular spectroscopy.

    PubMed

    Vainio, Markku; Karhu, Juho

    2017-02-20

    A fully stabilized mid-infrared optical frequency comb spanning from 2.9 to 3.4 µm is described in this article. The comb is based on half-harmonic generation in a femtosecond optical parametric oscillator, which transfers the high phase coherence of a fully stabilized near-infrared Er-doped fiber laser comb to the mid-infrared region. The method is simple, as no phase-locked loops or reference lasers are needed. Precise locking of optical frequencies of the mid-infrared comb to the pump comb is experimentally verified at sub-20 mHz level, which corresponds to a fractional statistical uncertainty of 2 × 10-16 at the center frequency of the mid-infrared comb. The fully stabilized mid-infrared comb is an ideal tool for high-precision molecular spectroscopy, as well as for optical frequency metrology in the mid-infrared region, which is difficult to access with other stabilized frequency comb techniques.

  17. Methodological effects in Fourier transform infrared (FTIR) spectroscopy: Implications for structural analyses of biomacromolecular samples

    NASA Astrophysics Data System (ADS)

    Kamnev, Alexander A.; Tugarova, Anna V.; Dyatlova, Yulia A.; Tarantilis, Petros A.; Grigoryeva, Olga P.; Fainleib, Alexander M.; De Luca, Stefania

    2018-03-01

    A set of experimental data obtained by Fourier transform infrared (FTIR) spectroscopy (involving the use of samples ground and pressed with KBr, i.e. in a polar halide matrix) and by matrix-free transmission FTIR or diffuse reflectance infrared Fourier transform (DRIFT) spectroscopic methodologies (involving measurements of thin films or pure powdered samples, respectively) were compared for several different biomacromolecular substances. The samples under study included poly-3-hydroxybutyrate (PHB) isolated from cell biomass of the rhizobacterium Azospirillum brasilense; dry PHB-containing A. brasilense biomass; pectin (natural carboxylated heteropolysaccharide of plant origin; obtained from apple peel) as well as its chemically modified derivatives obtained by partial esterification of its galacturonide-chain hydroxyl moieties with palmitic, oleic and linoleic acids. Significant shifts of some FTIR vibrational bands related to polar functional groups of all the biomacromolecules under study, induced by the halide matrix used for preparing the samples for spectroscopic measurements, were shown and discussed. A polar halide matrix used for preparing samples for FTIR measurements was shown to be likely to affect band positions not only per se, by affecting band energies or via ion exchange (e.g., with carboxylate moieties), but also by inducing crystallisation of metastable amorphous biopolymers (e.g., PHB of microbial origin). The results obtained have important implications for correct structural analyses of polar, H-bonded and/or amphiphilic biomacromolecular systems using different methodologies of FTIR spectroscopy.

  18. CR-39 (PADC) Reflection and Transmission of Light in the Ultraviolet-Near-Infrared (UV-NIR) Range.

    PubMed

    Traynor, Nathan B J; McLauchlin, Christopher; Dodge, Kenneth; McGarrah, James E; Padalino, Stephen J; McCluskey, Michelle; Sangster, T C; McLean, James G

    2018-04-01

    The spectral reflection (specular and diffuse) and transmission of Columbia Resin 39 (CR-39) were measured for incoherent light with wavelengths in the range of 200-2500 nm. These results will be of use for the optical characterization of CR-39, as well as in investigations of the chemical modifications of the polymer caused by ultraviolet (UV) exposure. A Varian Cary 5000 was used to perform spectroscopy on several different thicknesses of CR-39. With proper analysis for the interdependence of reflectance and transmittance, results are consistent across all samples. The reflectivity from each CR-39-air boundary reveals an increase in the index of refraction in the near-UV. Absorption observations are consistent with the Beer-Lambert law. Strong absorption of UV light of wavelength shorter than 350 nm suggests an optical band gap of 3.5 eV, although the standard analysis is not conclusive. Absorption features observed in the near infrared are assigned to molecular vibrations, including some that are new to the literature.

  19. ATR-FTIR Spectroscopy in the Undergraduate Chemistry Laboratory: Part I--Fundamentals and Examples

    ERIC Educational Resources Information Center

    Schuttlefield, Jennifer D.; Grassian, Vicki H.

    2008-01-01

    Attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy is a useful technique for measuring the infrared spectra of solids and liquids as well as probing adsorption on particle surfaces. Several examples of the use of FTIR-ATR spectroscopy in different undergraduate chemistry laboratory courses are presented here. These…

  20. AFM-IR: Technology and Applications in Nanoscale Infrared Spectroscopy and Chemical Imaging.

    PubMed

    Dazzi, Alexandre; Prater, Craig B

    2016-12-13

    Atomic force microscopy-based infrared spectroscopy (AFM-IR) is a rapidly emerging technique that provides chemical analysis and compositional mapping with spatial resolution far below conventional optical diffraction limits. AFM-IR works by using the tip of an AFM probe to locally detect thermal expansion in a sample resulting from absorption of infrared radiation. AFM-IR thus can provide the spatial resolution of AFM in combination with the chemical analysis and compositional imaging capabilities of infrared spectroscopy. This article briefly reviews the development and underlying technology of AFM-IR, including recent advances, and then surveys a wide range of applications and investigations using AFM-IR. AFM-IR applications that will be discussed include those in polymers, life sciences, photonics, solar cells, semiconductors, pharmaceuticals, and cultural heritage. In the Supporting Information , the authors provide a theoretical section that reviews the physics underlying the AFM-IR measurement and detection mechanisms.

  1. PARTICULATE MATTER MEASUREMENTS USING OPEN-PATH FOURIER TRANSFORM INFRARED SPECTROSCOPY

    EPA Science Inventory

    Open-path Fourier transform infrared (OP-FT1R) spectroscopy is an accepted technology for measuring gaseous air contaminants. OP-FT1R absorbance spectra acquired during changing aerosols conditions reveal related changes in very broad baseline features. Usually, this shearing of ...

  2. Research on optical reflectance and infrared emissivity of TiNx films depending on sputtering pressure

    NASA Astrophysics Data System (ADS)

    Lu, Linlin; Luo, Fa; Huang, Zhibin; Zhou, Wancheng; Zhu, Dongmei

    2018-06-01

    TiNx thin films were deposited on glass substrates using direct current reactive magnetron sputtering, and effects of sputtering pressure on optical reflectance and infrared emissivity of TiNx films were studied. The results indicated that sputtering pressure was a key factor to affect the optical reflectance and infrared emissivity of TiNx films in this study. When sputtering pressure varied from 0.3 Pa to 1.2 Pa, an average reflectance of less than 25% in the visible range was obtained for the prepared films. With the working pressure rise, the resistivity of TiNx films went up. Meanwhile, the infrared emissivity of the films increased. As sputtering pressure was 0.3 Pa, the infrared emissivity in the wavelength of 3-5 and 8-14 μm of TiNx film with dark color and low optical reflectance was less than 0.2.

  3. Noncontact blood species identification method based on spatially resolved near-infrared transmission spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhang, Linna; Sun, Meixiu; Wang, Zhennan; Li, Hongxiao; Li, Yingxin; Li, Gang; Lin, Ling

    2017-09-01

    The inspection and identification of whole blood are crucially significant for import-export ports and inspection and quarantine departments. In our previous research, we proved Near-Infrared diffuse transmitted spectroscopy method was potential for noninvasively identifying three blood species, including macaque, human and mouse, with samples measured in the cuvettes. However, in open sampling cases, inspectors may be endangered by virulence factors in blood samples. In this paper, we explored the noncontact measurement for classification, with blood samples measured in the vacuum blood vessels. Spatially resolved near-infrared spectroscopy was used to improve the prediction accuracy. Results showed that the prediction accuracy of the model built with nine detection points was more than 90% in identification between all five species, including chicken, goat, macaque, pig and rat, far better than the performance of the model built with single-point spectra. The results fully supported the idea that spatially resolved near-infrared spectroscopy method can improve the prediction ability, and demonstrated the feasibility of this method for noncontact blood species identification in practical applications.

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

    PubMed

    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

  5. [Evaluation of Sugar Content of Huanghua Pear on Trees by Visible/Near Infrared Spectroscopy].

    PubMed

    Liu, Hui-jun; Ying, Yi-bin

    2015-11-01

    A method of ambient light correction was proposed to evaluate the sugar content of Huanghua pears on tree by visible/near infrared diffuse reflectance spectroscopy (Vis/NIRS). Due to strong interference of ambient light, it was difficult to collect the efficient spectral of pears on tree. In the field, covering the fruits with a bag blocking ambient light can get better results, but the efficiency is fairly low, the instrument corrections of dark and reference spectra may help to reduce the error of the model, however, the interference of the ambient light cannot be eliminated effectively. In order to reduce the effect of ambient light, a shutter was attached to the front of probe. When opening shutter, the spot spectrum were obtained, on which instrument light and ambient light acted at the same time. While closing shutter, background spectra were obtained, on which only ambient light acted, then the ambient light spectra was subtracted from spot spectra. Prediction models were built using data on tree (before and after ambient light correction) and after harvesting by partial least square (PLS). The results of the correlation coefficient (R) are 0.1, 0.69, 0.924; the root mean square error of prediction (SEP) are 0. 89°Brix, 0.42°Brix, 0.27°Brix; ratio of standard deviation (SD) to SEP (RPD) are 0.79, 1.69, 2.58, respectively. The results indicate that, method of background correction used in the experiment can reduce the effect of ambient lighting on spectral acquisition of Huanghua pears in field, efficiently. This method can be used to collect the visible/near infrared spectrum of fruits in field, and may give full play to visible/near-infrared spectroscopy in preharvest management and maturity testing of fruits in the field.

  6. Social Perception in Infancy: A Near Infrared Spectroscopy Study

    ERIC Educational Resources Information Center

    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…

  7. Reflective coating for near-infrared immersion gratings

    NASA Astrophysics Data System (ADS)

    Kuzmenko, Paul J.; Ikeda, Yuji; Kobayashi, Naoto; Mirkarimi, Paul B.; Alameda, Jennifer B.

    2012-09-01

    Achieving high reflectivity from an immersed grating facet can be challenging in the near infrared. The reflectivity of metallic coatings in common use, such as Al and Cr/Au, decrease with decreasing wavelength in the near IR. A layer of copper on ZnSe or ZnS should have a high, immersed reflectivity based on tabulated values of refractive index, but in fact performs poorly. We attribute this to a chemical reaction between the copper and the selenium or sulfur. A non-reactive intermediate layer can prevent this problem. Since reflectivity at an interface increases with increasing difference in refractive index, it is beneficial to choose an intermediate layer of low index. A further improvement is gained by adjusting the layer thickness so that reflections from the two interfaces of the intermediate layer add constructively. We sputtered 130 nm of SiO2 onto ZnSe and ZnS substrates followed by 200 nm of Cu. The copper was then coated with 5 nm of SiC as a protective capping layer. Immersed reflectivity measured shortly after coating exceeded 95% between 1500 and 1100 nm and exceeded 90% down to 850 nm. A repeat measurement after long term exposure to high humidity conditions showed no changes.

  8. Near infrared spectroscopy for prediction of antioxidant compounds in the honey.

    PubMed

    Escuredo, Olga; Seijo, M Carmen; Salvador, Javier; González-Martín, M Inmaculada

    2013-12-15

    The selection of antioxidant variables in honey is first time considered applying the near infrared (NIR) spectroscopic technique. A total of 60 honey samples were used to develop the calibration models using the modified partial least squares (MPLS) regression method and 15 samples were used for external validation. Calibration models on honey matrix for the estimation of phenols, flavonoids, vitamin C, antioxidant capacity (DPPH), oxidation index and copper using near infrared (NIR) spectroscopy has been satisfactorily obtained. These models were optimised by cross-validation, and the best model was evaluated according to multiple correlation coefficient (RSQ), standard error of cross-validation (SECV), ratio performance deviation (RPD) and root mean standard error (RMSE) in the prediction set. The result of these statistics suggested that the equations developed could be used for rapid determination of antioxidant compounds in honey. This work shows that near infrared spectroscopy can be considered as rapid tool for the nondestructive measurement of antioxidant constitutes as phenols, flavonoids, vitamin C and copper and also the antioxidant capacity in the honey. Copyright © 2013 Elsevier Ltd. All rights reserved.

  9. Near infrared spectroscopy for high-throughput characterization of Shea tree (Vitellaria paradoxa) nut fat profiles.

    PubMed

    Davrieux, Fabrice; Allal, François; Piombo, Georges; Kelly, Bokary; Okulo, John B; Thiam, Massamba; Diallo, Ousmane B; Bouvet, Jean-Marc

    2010-07-14

    The Shea tree (Vitellaria paradoxa) is a major tree species in African agroforestry systems. Butter extracted from its nuts offers an opportunity for sustainable development in Sudanian countries and an attractive potential for the food and cosmetics industries. The purpose of this study was to develop near-infrared spectroscopy (NIRS) calibrations to characterize Shea nut fat profiles. Powders prepared from nuts collected from 624 trees in five African countries (Senegal, Mali, Burkina Faso, Ghana and Uganda) were analyzed for moisture content, fat content using solvent extraction, and fatty acid profiles using gas chromatography. Results confirmed the differences between East and West African Shea nut fat composition: eastern nuts had significantly higher fat and oleic acid contents. Near infrared reflectance spectra were recorded for each sample. Ten percent of the samples were randomly selected for validation and the remaining samples used for calibration. For each constituent, calibration equations were developed using modified partial least squares (MPLS) regression. The equation performances were evaluated using the ratio performance to deviation (RPD(p)) and R(p)(2) parameters, obtained by comparison of the validation set NIR predictions and corresponding laboratory values. Moisture (RPD(p) = 4.45; R(p)(2) = 0.95) and fat (RPD(p) = 5.6; R(p)(2) = 0.97) calibrations enabled accurate determination of these traits. NIR models for stearic (RPD(p) = 6.26; R(p)(2) = 0.98) and oleic (RPD(p) = 7.91; R(p)(2) = 0.99) acids were highly efficient and enabled sharp characterization of these two major Shea butter fatty acids. This study demonstrated the ability of near-infrared spectroscopy for high-throughput phenotyping of Shea nuts.

  10. Far-infrared reflectance spectra of optical black coatings

    NASA Technical Reports Server (NTRS)

    Smith, S. M.

    1983-01-01

    Far-infrared specular reflectance spectra of six optically black coatings near normal incidence are presented. The spectra were obtained using nine bandpass transmission filters in the wavelength range between 12 and 300 microns. Data on the construction, thickness, and rms surface roughness of the coatings are also presented. The chemical composition of two coatings can be distinguished from that of the others by a strong absorption feature between 20 and 40 microns which is attributed to amorphous silicate material. Inverse relationships between these spectra and coating roughness and thickness are noted and lead to development of a reflecting-layer model for the measured reflectance. The model is applied to the spectra of several coatings whose construction falls within its constraints.

  11. Vibrational structure of the polyunsaturated fatty acids eicosapentaenoic acid and arachidonic acid studied by infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Kiefer, Johannes; Noack, Kristina; Bartelmess, Juergen; Walter, Christian; Dörnenburg, Heike; Leipertz, Alfred

    2010-02-01

    The spectroscopic discrimination of the two structurally similar polyunsaturated C 20 fatty acids (PUFAs) 5,8,11,14,17-eicosapentaenoic acid and 5,8,11,14-eicosatetraenoic acid (arachidonic acid) is shown. For this purpose their vibrational structures are studied by means of attenuated total reflection (ATR) Fourier-transform infrared (FT-IR) spectroscopy. The fingerprint regions of the recorded spectra are found to be almost identical, while the C-H stretching mode regions around 3000 cm -1 show such significant differences as results of electronic and molecular structure alterations based on the different degree of saturation that both fatty acids can be clearly distinguished from each other.

  12. Infrared heterodyne spectroscopy for astronomical purposes. [laser applications

    NASA Technical Reports Server (NTRS)

    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.

  13. Predicting cotton stelometer fiber strength by fourier transform infrared spectroscopy

    USDA-ARS?s Scientific Manuscript database

    The strength of cotton fibers is one of several important end-use characteristics. In routine programs, it has been mostly assessed by automation-oriented high volume instrument (HVI) system. An alternative method for cotton strength is near infrared (NIR) spectroscopy. Although previous NIR models ...

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

    NASA Astrophysics Data System (ADS)

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

    2018-01-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2015-04-01

    One of the fundamental aims of space mission is to understand the physical, chemical, and geologic processes and conditions of planetary formation and evolution. For this purpose, it is important to investigate analog material to correctly interpret the returned spacecraft data, including the spectral information from remote planetary surfaces. For example, mid-infrared spectroscopy provides detailed information on the mineralogical compositions of planetary surfaces via remote sensing. Data is affected by numerous factors such as grain size, illumination geometry, space weathering, and temperature. These features need to be systematically investigated on analog material in terrestrial laboratories in order to understand the mineralogy/composition of a planetary surface. In addition, Raman spectroscopy allows non-destructive analyses of planetary surfaces in the case of a landing mission. Our work at the IRIS (Infrared spectroscopy for Interplanetary Studies) laboratory at the Institut für Planetologie produces spectra for a database of the ESA/JAXA BepiColombo mission to Mercury. Onboard is a mid-infrared spectrometer (MERTIS-Mercury Radiometer and Thermal Infrared Spectrometer). This unique instrument allows us to map spectral features in the 7-14 µm range, with a spatial resolution of ~500 m [1-5]. Comparably, using our Raman spectrometer, we are continuously contributing to the Raman database for upcoming mission, e.g., the Raman Laser Spectrometer (RLS) onboard of ExoMars [6]. Material on the surface of Mercury and the other terrestrial bodies was exposed to heavy impact cratering [4]. Depending on the P/T conditions during the impact, minerals on planetary surfaces can react with the formation of glassy material. Thus, understanding the effects of impact shock and heat on the mineral structure and the resulting corresponding change in the spectral properties is of high interest for the MERTIS project. Here, we present spectral information on the first glass

  16. Early pregnancy diagnosis in sheep using near-infrared spectroscopy on blood plasma.

    PubMed

    Andueza, Donato; Alabart, José L; Lahoz, Belén; Muñoz, Fernando; Folch, José

    2014-02-01

    The objective of this study was to evaluate the ability of near-infrared reflectance spectroscopy (NIRS) to discriminate between pregnant and nonpregnant ewes in early stages of pregnancy after artificial insemination (AI) from blood plasma. Samples were collected using jugular puncture at 18 and 25 days after AI from 188 Rasa Aragonesa and Ansotana ewes. Plasma samples were analyzed for pregnancy-associated glycoprotein (PAG) and progesterone (P4) using ELISA commercial kits. The spectra of plasma samples were recorded in the visible and near-infrared ranges. The performance of these tests were compared, using as criterion standard the pregnancy status determined using transabdominal ultrasonography at 45 days after AI. Pregnancy rate was 47.9% (90/188). At Day 18, sensitivity was similar in NIRS and P4 tests (98.9% vs. 100%; not significant) and greater than PAG (32.2%; both P < 0.001). Specificity was similar in NIRS and PAG tests (both 100%) and greater than that of P4 (84.7%; P < 0.001). At Day 25, sensitivity and specificity of NIRS and PAG were both 100%. It can be concluded that NIRS was an accurate method of diagnosis of pregnancy at Days 18 and 25 after AI in ewes. Copyright © 2014 Elsevier Inc. All rights reserved.

  17. A rapid identification of four medicinal chrysanthemum varieties with near infrared spectroscopy.

    PubMed

    Han, Bangxing; Yan, Hui; Chen, Cunwu; Yao, Houjun; Dai, Jun; Chen, Naifu

    2014-07-01

    For genuine medicinal material in Chinese herbs; the efficient, rapid, and precise identification is the focus and difficulty in the filed studying Chinese herbal medicines. Chrysanthemum morifolium as herbs has a long planting history in China, culturing high quality ones and different varieties. Different chrysanthemum varieties differ in quality, chemical composition, functions, and application. Therefore, chrysanthemum varieties in the market demands precise identification to provide reference for reasonable and correct application as genuine medicinal material. A total of 244 batches of chrysanthemum samples were randomly divided into calibration set (160 batches) and prediction set (84 batches). The near infrared diffuses reflectance spectra of chrysanthemum varieties were preprocessed by first order derivative (D1) and autoscaling and was built model with partial least squares (PLS). In this study of four chrysanthemum varieties identification, the accuracy rates in calibration sets of Boju, Chuju, Hangju, and Gongju are respectively 100, 100, 98.65, and 96.67%; while the accuracy rates in prediction sets are 100% except for 99.1% of Hangju. The research results demonstrate that the qualitative analysis can be conducted by machine learning combined with near infrared spectroscopy (NIR), which provides a new method for rapid and noninvasive identification of chrysanthemum varieties.

  18. Application of near-infrared spectroscopy to preservative-treated wood

    Treesearch

    Chi-Leung So; Stan T. Lebow; Thomas L. Eberhardt; Leslie H. Groom; Todd F. Shupe

    2009-01-01

    Near infrared (NIR) spectroscopy is now a widely-used technique in the field of forest products, especially for physical and mechanical property determinations. This technique is also ideal for the chemical analysis of wood. There has been a growing need to find a rapid, inexpensive and reliable method to distinguish between preservative-treated and untreated waste...

  19. Applications of fourier transform infrared spectroscopy to surface analysis problems 2. Revision 1

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Powell, G.L.; Milosevic, M.

    Applications of infrared spectroscopy to surface analysis are described in terms of the combined use of a number of techniques to solve specific surface analysis problems involving both qualitative and quantitative analysis of surface species. Emphasis is placed on the characterization of both the substrate and the surface species and the application of this to the monitoring of surface processes and the inspection of manufactured items. Lithium Hydride has been studied using remote analysis by diffuse reflectance in glove boxes containing very pure argon or controlled moisture levels with robot-operated gravimetric monitoring. These experiments are supported by internal reflectance andmore » diffuse reflectance measurements in spectrometer sample compartments to characterize the reactants. Beryllium oxide has been studied using an evacuable diffuse reflectance cell to determine the effects of vacuum baking reexposure to moisture on the surface hydroxyl species. Diffuse reflectance and emission measurements have been used to monitor the curing and reaction of environmental gases with composite materials such as graphite-expoxy structures. A direct comparison of diffuse reflectance and emission spectra was done using a barrel ellipsoid diffuse reflectance/emission detector and Spectropus optical transfer system. Grazing-incidence external-reflectance with p-polarized light was used to study the oxidation in room air of polished uranium coupons. The absorption band at 570 cm{sup {minus}1} was used to monitor the extent of oxidation with a resolution of approximately one monolayer of UO{sub 2} and to distinguish the parabolic, linear, and breakaway corrosion domains. External reflectance is compared with diffuse reflectance as a method for stain analysis and for measuring the effects of H{sub 2}O in UO{sub 2} corrosion films.« less

  20. Fiber-optic Fourier transform infrared spectroscopy for remote label-free sensing of medical device surface contamination.

    PubMed

    Hassan, Moinuddin; Tan, Xin; Welle, Elissa; Ilev, Ilko

    2013-05-01

    As a potential major source of biochemical contamination, medical device surfaces are of critical safety concerns in the clinical practice and public health. The development of innovative sensing methods for accurate and real-time detection of medical device surface contamination is essential to protect patients from high risk infection. In this paper, we demonstrate an alternative fiber-optic Fourier Transform Infrared (FTIR) spectroscopy based sensing approach for remote, non-contact, and label-free detection of biochemical contaminants in the mid-infrared (mid-IR) region. The sensing probe is designed using mid-IR hollow fibers and FTIR measurements are carried out in reflection mode. Bovine Serum Albumin (BSA) and bacterial endotoxin of different concentrations under thoroughly dry condition are used to evaluate the detection sensitivity. The devised system can identify ≤0.0025% (≤4 × 10(11) molecules) BSA and 0.5% (0.5 EU/ml) endotoxin concentration. The developed sensing approach may be applied to detect various pathogens that pose public health threats.

  1. Fiber-optic Fourier transform infrared spectroscopy for remote label-free sensing of medical device surface contamination

    NASA Astrophysics Data System (ADS)

    Hassan, Moinuddin; Tan, Xin; Welle, Elissa; Ilev, Ilko

    2013-05-01

    As a potential major source of biochemical contamination, medical device surfaces are of critical safety concerns in the clinical practice and public health. The development of innovative sensing methods for accurate and real-time detection of medical device surface contamination is essential to protect patients from high risk infection. In this paper, we demonstrate an alternative fiber-optic Fourier Transform Infrared (FTIR) spectroscopy based sensing approach for remote, non-contact, and label-free detection of biochemical contaminants in the mid-infrared (mid-IR) region. The sensing probe is designed using mid-IR hollow fibers and FTIR measurements are carried out in reflection mode. Bovine Serum Albumin (BSA) and bacterial endotoxin of different concentrations under thoroughly dry condition are used to evaluate the detection sensitivity. The devised system can identify ≤0.0025% (≤4 × 1011 molecules) BSA and 0.5% (0.5 EU/ml) endotoxin concentration. The developed sensing approach may be applied to detect various pathogens that pose public health threats.

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

    PubMed

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

    2018-02-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2015-03-01

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

  4. Discrimination of Fritillary according to geographical origin with Fourier transform infrared spectroscopy and two-dimensional correlation IR spectroscopy.

    PubMed

    Hua, Rui; Sun, Su-Qin; Zhou, Qun; Noda, Isao; Wang, Bao-Qin

    2003-09-19

    Fritillaria is a traditional Chinese herbal medicine for eliminating phlegm and relieving a cough with a long history in China and some other Asian countries. The objective of this study is to develop a nondestructive and accurate method to discriminate Fritillaria of different geographical origins, which is a troublesome work by existing analytical methods. We conducted a systematic study on five kinds of Fritillaria by Fourier transform infrared spectroscopy, second derivative infrared spectroscopy, and two-dimensional (2D) correlation infrared spectroscopy under thermal perturbation. Because Fritillaria consist of a large amount of starch, the conventional IR spectra of different Fritillaria only have very limited spectral feature differences. Based on these differences, we can separate different Fritillaria to a limited extent, but this method was deemed not very practical. The second derivative IR spectra of Fritillaria could enhance spectrum resolution, amplify the differences between the IR spectra of different Fritillaria, and provide some dissimilarity in their starch content, when compared with the spectrum of pure starch. Finally, we applied thermal perturbation to Fritillaria and analyzed the resulting spectra by the 2D correlation method to distinguish different Fritillaria easily and clearly. The distinction of very similar Fritillaria was possible because the spectral resolution was greatly enhanced by the 2D correlation spectroscopy. In addition, with the dynamic information of molecular structure provided by 2D correlation IR spectra, we studied the differences in the stability of active components of Fritillaria. The differences embodied mainly on the intensity ratio of the auto-peak at 985 cm(-1) and other auto-peaks. The 2D correlation IR spectroscopy (2D IR) of Fritillaria can be a new and powerful method to discriminate Fritillaria.

  5. Combined use of visible, reflected infrared, and thermal infrared images for mapping Hawaiian lava flows

    NASA Technical Reports Server (NTRS)

    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.

  6. Transmission versus reflectance spectroscopy for quantitation

    NASA Astrophysics Data System (ADS)

    Gardner, Craig M.

    2018-01-01

    The objective of this work was to compare the accuracy of analyte concentration estimation when using transmission versus diffuse reflectance spectroscopy of a scattering medium. Monte Carlo ray tracing of light through the medium was used in conjunction with pure component absorption spectra and Beer-Lambert absorption along each ray's pathlength to generate matched sets of pseudoabsorbance spectra, containing water and six analytes present in skin. PLS regression models revealed an improvement in accuracy when using transmission compared to reflectance for a range of medium thicknesses and instrument noise levels. An analytical expression revealed the source of the accuracy degradation with reflectance was due both to the reduced collection efficiency for a fixed instrument etendue and to the broad pathlength distribution that detected light travels in the medium before exiting from the incident side.

  7. Canopy near-infrared reflectance and terrestrial photosynthesis.

    PubMed

    Badgley, Grayson; Field, Christopher B; Berry, Joseph A

    2017-03-01

    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 (NIR V ). NIR V 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. NIR V 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. NIR V makes it possible to use existing and future reflectance data as a starting point for accurately estimating GPP.

  8. Canopy near-infrared reflectance and terrestrial photosynthesis

    PubMed Central

    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. PMID:28345046

  9. Application of linear discriminant analysis and Attenuated Total Reflectance Fourier Transform Infrared microspectroscopy for diagnosis of colon cancer.

    PubMed

    Khanmohammadi, Mohammadreza; Bagheri Garmarudi, Amir; Samani, Simin; Ghasemi, Keyvan; Ashuri, Ahmad

    2011-06-01

    Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) microspectroscopy was applied for detection of colon cancer according to the spectral features of colon tissues. Supervised classification models can be trained to identify the tissue type based on the spectroscopic fingerprint. A total of 78 colon tissues were used in spectroscopy studies. Major spectral differences were observed in 1,740-900 cm(-1) spectral region. Several chemometric methods such as analysis of variance (ANOVA), cluster analysis (CA) and linear discriminate analysis (LDA) were applied for classification of IR spectra. Utilizing the chemometric techniques, clear and reproducible differences were observed between the spectra of normal and cancer cases, suggesting that infrared microspectroscopy in conjunction with spectral data processing would be useful for diagnostic classification. Using LDA technique, the spectra were classified into cancer and normal tissue classes with an accuracy of 95.8%. The sensitivity and specificity was 100 and 93.1%, respectively.

  10. Diagnosis of colorectal cancer by near-infrared optical fiber spectroscopy and random forest

    NASA Astrophysics Data System (ADS)

    Chen, Hui; Lin, Zan; Wu, Hegang; Wang, Li; Wu, Tong; Tan, Chao

    2015-01-01

    Near-infrared (NIR) spectroscopy has such advantages as being noninvasive, fast, relatively inexpensive, and no risk of ionizing radiation. Differences in the NIR signals can reflect many physiological changes, which are in turn associated with such factors as vascularization, cellularity, oxygen consumption, or remodeling. NIR spectral differences between colorectal cancer and healthy tissues were investigated. A Fourier transform NIR spectroscopy instrument equipped with a fiber-optic probe was used to mimic in situ clinical measurements. A total of 186 spectra were collected and then underwent the preprocessing of standard normalize variate (SNV) for removing unwanted background variances. All the specimen and spots used for spectral collection were confirmed staining and examination by an experienced pathologist so as to ensure the representative of the pathology. Principal component analysis (PCA) was used to uncover the possible clustering. Several methods including random forest (RF), partial least squares-discriminant analysis (PLSDA), K-nearest neighbor and classification and regression tree (CART) were used to extract spectral features and to construct the diagnostic models. By comparison, it reveals that, even if no obvious difference of misclassified ratio (MCR) was observed between these models, RF is preferable since it is quicker, more convenient and insensitive to over-fitting. The results indicate that NIR spectroscopy coupled with RF model can serve as a potential tool for discriminating the colorectal cancer tissues from normal ones.

  11. Far-infrared Spectroscopy of Interstellar Gas

    NASA Technical Reports Server (NTRS)

    Phillips, T. G.

    1984-01-01

    Research results of far-infrared spectroscopy with the Kuiper Airborne Observatory are discussed. Both high and intermediate resolution have been successfully employed in the detection of many new molecular and atomic lines including rotational transition of hydrides such as OH, H2O, NH3 and HCl; high J rotational transitions of CO; and the ground state fine structure transitions of atomic carbon, oxygen, singly ionized carbon and doubly ionized oxygen and nitrogen. These transitions have been used to study the physics and chemistry of clouds throughout the galaxy, in the galactic center region and in neighboring galaxies. This discussion is limited to spectroscopic studies of interstellar gas.

  12. A low cost, simple, portable instrument for the measurement of infra-red reflectance of paints

    NASA Astrophysics Data System (ADS)

    Marson, F.

    1982-05-01

    The construction and design of a low cost, simple, portable infra-red reflectometer which can be used to estimate the reflectance of paint films in the 800 nm region is described. The infra-red reflectances of a range of lustreless, semigloss and gloss olive drab camouflage paints determined using this instrument are compared to those obtained using modified commercial equipment and to the reflectances measured at 800 nm using a Cary model 17 spectrophotometer. The new reflectometer was shown to be superior to the modified commercial instrument currently specified in Australian government paint specifications and to be capable of estimating the reflectance of olive drab paints to within about one per cent of the Cary derived reflectance values. The reflectance values for a range of 24 experimental coatings made with pigments of varying absorption in the infra-red region are used to illustrate the effect of the instrument's spectral response and the necessity of establishing a reliable working standard.

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

    PubMed

    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

  14. [Research on outlier detection methods for determination of oil yield in oil shales using near-infrared spectroscopy].

    PubMed

    Zhang, Huai-zhu; Lin, Jun; Zhang, Huai-Zhu

    2014-06-01

    In the present paper, the outlier detection methods for determination of oil yield in oil shale using near-infrared (NIR) diffuse reflection spectroscopy was studied. During the quantitative analysis with near-infrared spectroscopy, environmental change and operator error will both produce outliers. The presence of outliers will affect the overall distribution trend of samples and lead to the decrease in predictive capability. Thus, the detection of outliers are important for the construction of high-quality calibration models. The methods including principal component analysis-Mahalanobis distance (PCA-MD) and resampling by half-means (RHM) were applied to the discrimination and elimination of outliers in this work. The thresholds and confidences for MD and RHM were optimized using the performance of partial least squares (PLS) models constructed after the elimination of outliers, respectively. Compared with the model constructed with the data of full spectrum, the values of RMSEP of the models constructed with the application of PCA-MD with a threshold of a value equal to the sum of average and standard deviation of MD, RHM with the confidence level of 85%, and the combination of PCA-MD and RHM, were reduced by 48.3%, 27.5% and 44.8%, respectively. The predictive ability of the calibration model has been improved effectively.

  15. Application of infrared spectroscopy and pyrolysis gas chromatography for characterisation of adhesive tapes

    NASA Astrophysics Data System (ADS)

    Zięba-Palus, Janina; Nowińska, Sabina; Kowalski, Rafał

    2016-12-01

    Infrared spectroscopy and pyrolysis GC/MS were applied in the comparative analysis of adhesive tapes. By providing information about the polymer composition, it was possible to classify both backings and adhesives of tapes into defined chemical classes. It was found that samples of the same type (of backings and adhesives) and similar infrared spectra can in most cases be effectively differentiated using Py-GC/MS, sometimes based only on the presence of peaks of very low intensity originating from minor components. The results obtained enabled us to draw the conclusion that Py-GC/MS appears to be a valuable analytical technique for examining tapes, which is complementary to infrared spectroscopy. Identification of pyrolysis products enables discrimination of samples. Both methods also provide crucial information that is useful for identification of adhesive tapes found at the crime scene.

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

    PubMed Central

    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

  17. Infrared reflectance spectra: effects of particle size, provenance and preparation

    NASA Astrophysics Data System (ADS)

    Su, Yin-Fong; Myers, Tanya L.; Brauer, Carolyn S.; Blake, Thomas A.; Forland, Brenda M.; Szecsody, J. E.; Johnson, Timothy J.

    2014-10-01

    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.

  18. Differences in visible and near-infrared light reflectance between orange fruit and leaves

    NASA Technical Reports Server (NTRS)

    Gausman, H. W.; Escobar, D. E.; Berumen, A.

    1975-01-01

    The objective was to find the best time during the season (April 26, 1972 to January 8, 1973) to distinguish orange fruit from leaves by spectrophotometrically determining at 10-day intervals when the difference in visible (550- and 650-nm wavelengths) and near-infrared (850-nm wavelength) light reflectance between fruit and nearby leaves was largest. December 5 to January 8 was the best time to distinguish fruit from leaves. During this period the fruit's color was rapidly changing from green to yellow, and the difference in visible light reflectance between fruit and leaves was largest. The difference in near-infrared reflectance between leaves and fruit remained essentially constant during ripening when the difference in visible light reflectance between leaves and fruit was largest.

  19. Flavonoid and Antioxidant Capacity of Propolis Prediction Using Near Infrared Spectroscopy.

    PubMed

    Betances-Salcedo, Eddy; Revilla, Isabel; Vivar-Quintana, Ana M; González-Martín, M Inmaculada

    2017-07-18

    The use of propolis as a dietary supplement or as an ingredient in different food products is increasing, due to its antioxidant and bactericidal properties. These nutritional properties directly depend on its phenolic composition. For this reason, this study analysed the total contents of flavones and flavonols, flavanones and dihydroflavonols, and the antioxidant capacity by using the methods of ABTS and linoleic acid/ β -carotene in 99 samples of propolis from Spain and Chile. A rapid method was developed for quantifying these parameters in raw propolis using near infrared (NIR) spectroscopy with a remote reflectance fibre-optic probe applied directly to the ground-up sample. The models developed allow for the determination of the total flavones and flavonols (0-183 mg quercetin/g propolis and 0-72 mg rutin/g propolis), of the total flavanones and dihydroflavonols (9-109 mg pinocembrin/g propolis extract), and of its antioxidant capacity by the ABTS method based on the reduction of the 2.2-azinobis(3-ethylbenzothiazoline-6-sulfonic acid) radical cation(0-3212.6 nmol Trolox/mg of propolis) and of linoleic acid/ β -carotene (22-86% inhibition). The NIR spectroscopy models were applied in external validation to different samples of the calibration group, which led to the conclusion that the methods developed provide significantly identical data to the initial chemical data of reference.

  20. Tree Canopy Characterization for EO-1 Reflective and Thermal Infrared Validation Studies: Rochester, New York

    NASA Technical Reports Server (NTRS)

    Ballard, Jerrell R., Jr.; Smith, James A.

    2002-01-01

    The tree canopy characterization presented herein provided ground and tree canopy data for different types of tree canopies in support of EO-1 reflective and thermal infrared validation studies. These characterization efforts during August and September of 2001 included stem and trunk location surveys, tree structure geometry measurements, meteorology, and leaf area index (LAI) measurements. Measurements were also collected on thermal and reflective spectral properties of leaves, tree bark, leaf litter, soil, and grass. The data presented in this report were used to generate synthetic reflective and thermal infrared scenes and images that were used for the EO-1 Validation Program. The data also were used to evaluate whether the EO-1 ALI reflective channels can be combined with the Landsat-7 ETM+ thermal infrared channel to estimate canopy temperature, and also test the effects of separating the thermal and reflective measurements in time resulting from satellite formation flying.

  1. Immersion Gratings for Infrared High-resolution Spectroscopy

    NASA Astrophysics Data System (ADS)

    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

  2. Ultra-sensing with slit-enhanced infrared spectroscopy (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Mayerhöfer, Thomas G.; Knipper, Richard; Hübner, Uwe; Cialla-May, Dana; Weber, Karina; Popp, Jürgen

    2017-02-01

    Infrared spectroscopy enables the label-free detection of structure specific fingerprints of analytes. The sensitivity of corresponding methods can strongly be enhanced by attaching analytes on plasmonic active surfaces. We introduce a slit array metamaterial perfect absorber (SAMPA) [1] consisting of a dielectric layer sandwiched between two Au layers of which the upper layer is perforated with a periodic array of slits. This structure combines the principle of Extraordinary Optical Transmission (more light is transmitted through a hole than is incident on its surface) with that of Perfect Absorption (reflectance and transmittance are virtually zero). Accordingly, within the slights the electric fields are strongly enhanced and light-matter interaction is correspondingly greatly amplified. Thus, already small concentrations of analytes down to a monolayer can be detected and identified by their spectral fingerprints with a standard mid-infrared spectrometer. Closely related to the SAMPAs are plasmonic slit absorbers, which simply consist of slit arrays in thin gold layers deposited on a layer of Si3N4.[2] These slit arrays operate like unstructured gold layers if the incident light is polarized parallel to the long slit axes. In contrast, for light polarized perpendicular to the long slit axis, the plasmon is excited. By the introduction of a second slit, which is rotated relative to the first slit, both principal polarization states excite plasmon resonances which can be made to differ in wavelength. As a consequence, the operating wavelength range of this slit array can be tuned by adjusting the polarization state of the incoming light. [1] Mayerhöfer, T.G., et al.. ACS Photonics, 2015. 2(11): p. 1567-1575. [2] Knipper, R., et. al., in preparation.

  3. A Multi-Wavelength Thermal Infrared and Reflectance Scene Simulation Model

    NASA Technical Reports Server (NTRS)

    Ballard, J. R., Jr.; Smith, J. A.; Smith, David E. (Technical Monitor)

    2002-01-01

    Several theoretical calculations are presented and our approach discussed for simulating overall composite scene thermal infrared exitance and canopy bidirectional reflectance of a forest canopy. Calculations are performed for selected wavelength bands of the DOE Multispectral Thermal Imagery and comparisons with atmospherically corrected MTI imagery are underway. NASA EO-1 Hyperion observations also are available and the favorable comparison of our reflective model results with these data are reported elsewhere.

  4. Authentication of the botanical origin of honey by near-infrared spectroscopy.

    PubMed

    Ruoff, Kaspar; Luginbühl, Werner; Bogdanov, Stefan; Bosset, Jacques Olivier; Estermann, Barbara; Ziolko, Thomas; Amado, Renato

    2006-09-06

    Fourier transform near-infrared spectroscopy (FT-NIR) was evaluated for the authentication of eight unifloral and polyfloral honey types (n = 364 samples) previously classified using traditional methods such as chemical, pollen, and sensory analysis. Chemometric evaluation of the spectra was carried out by applying principal component analysis and linear discriminant analysis. The corresponding error rates were calculated according to Bayes' theorem. NIR spectroscopy enabled a reliable discrimination of acacia, chestnut, and fir honeydew honey from the other unifloral and polyfloral honey types studied. The error rates ranged from <0.1 to 6.3% depending on the honey type. NIR proved also to be useful for the classification of blossom and honeydew honeys. The results demonstrate that near-infrared spectrometry is a valuable, rapid, and nondestructive tool for the authentication of the above-mentioned honeys, but not for all varieties studied.

  5. Infrared Spectroscopy of Anhydrous Interplanetary Dust Particles

    NASA Technical Reports Server (NTRS)

    Keller, L. P.; Flynn, G. J.

    2003-01-01

    Infrared (IR) spectroscopy is the primary means of mineralogical analysis of materials outside our solar system. The identity and properties of circumstellar grains are inferred from spectral comparisons between astronomical observations and laboratory data from natural and synthetic materials. These comparisons have been facilitated by the Infrared Space Observatory (ISO), which obtained IR spectra from numerous astrophysical objects over a wide spectral range (out to 50/cm) where crystalline silicates and other phases have distinct features. The anhydrous interplanetary dust particles (IDPs) are particularly important comparison materials because some IDPs contain carbonaceous material with non-solar D/H and N-15/N-14 ratios and amorphous and crystalline silicates with non-solar 0- isotopic ratios, demonstrating that these IDPs contain preserved interstellar material. Here, we report on micro- Fourier transform (FT) IR spectrometry of IDPs, focusing on the inorganic components of primitive IDPs (FTIR spectra from the organic/carbonacecous materials in IDPs are described elsewhere).

  6. Thermal consequences of colour and near-infrared reflectance.

    PubMed

    Stuart-Fox, Devi; Newton, Elizabeth; Clusella-Trullas, Susana

    2017-07-05

    The importance of colour for temperature regulation in animals remains controversial. Colour can affect an animal's temperature because all else being equal, dark surfaces absorb more solar energy than do light surfaces, and that energy is converted into heat. However, in reality, the relationship between colour and thermoregulation is complex and varied because it depends on environmental conditions and the physical properties, behaviour and physiology of the animal. Furthermore, the thermal effects of colour depend as much on absorptance of near-infrared ((NIR), 700-2500 nm) as visible (300-700 nm) wavelengths of direct sunlight; yet the NIR is very rarely considered or measured. The few available data on NIR reflectance in animals indicate that the visible reflectance is often a poor predictor of NIR reflectance. Adaptive variation in animal coloration (visible reflectance) reflects a compromise between multiple competing functions such as camouflage, signalling and thermoregulation. By contrast, adaptive variation in NIR reflectance should primarily reflect thermoregulatory requirements because animal visual systems are generally insensitive to NIR wavelengths. Here, we assess evidence and identify key research questions regarding the thermoregulatory function of animal coloration, and specifically consider evidence for adaptive variation in NIR reflectance.This article is part of the themed issue 'Animal coloration: production, perception, function and application'. © 2017 The Author(s).

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

    PubMed Central

    2014-01-01

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

  8. Mid-infrared spectroscopy combined with chemometrics to detect Sclerotinia stem rot on oilseed rape (Brassica napus L.) leaves.

    PubMed

    Zhang, Chu; Feng, Xuping; Wang, Jian; Liu, Fei; He, Yong; Zhou, Weijun

    2017-01-01

    Detection of plant diseases in a fast and simple way is crucial for timely disease control. Conventionally, plant diseases are accurately identified by DNA, RNA or serology based methods which are time consuming, complex and expensive. Mid-infrared spectroscopy is a promising technique that simplifies the detection procedure for the disease. Mid-infrared spectroscopy was used to identify the spectral differences between healthy and infected oilseed rape leaves. Two different sample sets from two experiments were used to explore and validate the feasibility of using mid-infrared spectroscopy in detecting Sclerotinia stem rot (SSR) on oilseed rape leaves. The average mid-infrared spectra showed differences between healthy and infected leaves, and the differences varied among different sample sets. Optimal wavenumbers for the 2 sample sets selected by the second derivative spectra were similar, indicating the efficacy of selecting optimal wavenumbers. Chemometric methods were further used to quantitatively detect the oilseed rape leaves infected by SSR, including the partial least squares-discriminant analysis, support vector machine and extreme learning machine. The discriminant models using the full spectra and the optimal wavenumbers of the 2 sample sets were effective for classification accuracies over 80%. The discriminant results for the 2 sample sets varied due to variations in the samples. The use of two sample sets proved and validated the feasibility of using mid-infrared spectroscopy and chemometric methods for detecting SSR on oilseed rape leaves. The similarities among the selected optimal wavenumbers in different sample sets made it feasible to simplify the models and build practical models. Mid-infrared spectroscopy is a reliable and promising technique for SSR control. This study helps in developing practical application of using mid-infrared spectroscopy combined with chemometrics to detect plant disease.

  9. Transmission versus reflectance spectroscopy for quantitation.

    PubMed

    Gardner, Craig M

    2018-01-01

    The objective of this work was to compare the accuracy of analyte concentration estimation when using transmission versus diffuse reflectance spectroscopy of a scattering medium. Monte Carlo ray tracing of light through the medium was used in conjunction with pure component absorption spectra and Beer-Lambert absorption along each ray's pathlength to generate matched sets of pseudoabsorbance spectra, containing water and six analytes present in skin. PLS regression models revealed an improvement in accuracy when using transmission compared to reflectance for a range of medium thicknesses and instrument noise levels. An analytical expression revealed the source of the accuracy degradation with reflectance was due both to the reduced collection efficiency for a fixed instrument etendue and to the broad pathlength distribution that detected light travels in the medium before exiting from the incident side. (2018) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE).

  10. Application of Near Infrared Spectroscopy, Intravascular Ultrasound and the Coronary Calcium Score to Predict Adverse Coronary Events

    DTIC Science & Technology

    2015-10-01

    planned. 15. SUBJECT TERMS coronary artery disease , near infrared spectroscopy, calcium scoring, intravascular ultrasound 16. SECURIY CLASSIFICATION OF...Award Number: W81XWH-11-1-0831 TITLE: Application of Near Infrared Spectroscopy, Intravascular Ultrasound and the Coronary Calcium Score to...Predict Adverse Coronary Events PRINCIPAL INVESTIGATOR: Dr. Charles Lambert CONTRACTING ORGANIZATION: University Community Hospital Tampa, FL 33613

  11. Infrared reflectance spectra: Effects of particle size, provenance and preparation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Su, Yin-Fong; Myers, Tanya L.; Brauer, Carolyn S.

    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 reflectancemore » 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.« less

  12. Applications of infrared free electron lasers in picosecond and nonlinear spectroscopy

    NASA Astrophysics Data System (ADS)

    Fann, W. S.; Benson, S. V.; Madey, J. M. J.; Etemad, S.; Baker, G. L.; Rothberg, L.; Roberson, M.; Austin, R. H.

    1990-10-01

    In this paper we describe two different types of spectroscopic experiments that exploit the characteristics of the infrared FEL, Mark III, for studies of condensed matter: - the spectrum of χ(3)(-3ω; ω, ω, ω) in polyacetylene: an application of the free electron laser in nonlinear optical spectroscopy, and - a dynamical test of Davydov-like solitons in acetanilide using a picosecond free electron laser. These two studies highlight the unique contributions FELs can make to condensed-matter spectroscopy.

  13. Physico-chemical characterization of products from vacuum oil under delayed coking process by infrared spectroscopy and chemometrics methods

    NASA Astrophysics Data System (ADS)

    Meléndez, L. V.; Cabanzo, R.; Mejía-Ospino, E.; Guzmán, A.

    2016-02-01

    Eight vacuum residues and their delayed coking liquids products from Colombian crude were study by infrared spectroscopy with attenuated total reflectance (FTIR-ATR) and principal component analysis (PCA). For the samples the structural parameters of aromaticity factor (fa), alifaticity (A2500-3100cm-1), aromatic condensation degree (GCA), length of aliphatic chains (LCA) and aliphatic chain length associated with aromatic (LACAR) were determined through the development of a methodology, which includes the previous processing of spectroscopy data, identifying the regions in the IR spectra of greatest variance using PCA and molecules patterns. The parameters were compared with the results obtained from proton magnetic resonance (1H-NMR) and 13C-NMR. The results showed the influence and correlation of structural parameters with some physicochemical properties such as API gravity, weight percent sulphur (% S) and Conradson carbon content (% CCR)

  14. Differentiation and quality estimation of Cordyceps with infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Yang, Ping; Song, Ping; Sun, Su-Qin; Zhou, Qun; Feng, Shu; Tao, Jia-Xun

    2009-11-01

    Heretofore, a scientific and systemic method for differentiation and quality estimation of a well-known Chinese traditional medicine, 'Cordyceps', has not been established in modern market. In this paper, Fourier-transform infrared spectroscopy (FTIR) and two-dimensional correlation infrared spectroscopy (2D-IR) are employed to propose a method for analysis of Cordyceps. It has presented that IR spectra of real Cordyceps of different origins and counterfeits have their own macroscopic fingerprints, with discriminated shapes, positions and intensities. Their secondary derivative spectra can amplify the differences and confirm the potentially characteristic IR absorption bands 1400-1700 cm -1 to be investigated in 2D-IR. Many characteristic fingerprints are discovered in 2D-IR spectra in the range of 1400-1700 cm -1 and hetero 2D spectra of 670-780 cm -1 × 1400-1700 cm -1. The different fingerprints display different chemical constitutes. Through the three steps, different Cordyceps and their counterfeits can be discriminated effectively and their qualities distinctly display. Successful analysis of eight Cordyceps capsule products has proved the practicability of the method, which can also be applied to the quality estimation of other Chinese traditional medicines.

  15. Soil profile property estimation with field and laboratory VNIR spectroscopy

    USDA-ARS?s Scientific Manuscript database

    Diffuse reflectance spectroscopy (DRS) soil sensors have the potential to provide rapid, high-resolution estimation of multiple soil properties. Although many studies have focused on laboratory-based visible and near-infrared (VNIR) spectroscopy of dried soil samples, previous work has demonstrated ...

  16. Quantitative analysis of virgin coconut oil in cream cosmetics preparations using fourier transform infrared (FTIR) spectroscopy.

    PubMed

    Rohman, A; Man, Yb Che; Sismindari

    2009-10-01

    Today, virgin coconut oil (VCO) is becoming valuable oil and is receiving an attractive topic for researchers because of its several biological activities. In cosmetics industry, VCO is excellent material which functions as a skin moisturizer and softener. Therefore, it is important to develop a quantitative analytical method offering a fast and reliable technique. Fourier transform infrared (FTIR) spectroscopy with sample handling technique of attenuated total reflectance (ATR) can be successfully used to analyze VCO quantitatively in cream cosmetic preparations. A multivariate analysis using calibration of partial least square (PLS) model revealed the good relationship between actual value and FTIR-predicted value of VCO with coefficient of determination (R2) of 0.998.

  17. 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

    ERIC Educational Resources Information Center

    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.…

  18. Near-infrared spectroscopy used to predict soybean seed germination and vigor

    USDA-ARS?s Scientific Manuscript database

    The potential of using near-infrared (NIR) spectroscopy for differentiating levels in germination, vigor, and electrical conductivity of soybean seeds was investigated. For the 243 spectral data collected using the Perten DA7200, stratified sampling was used to obtain three calibration sets consisti...

  19. Two-dimensional infrared spectroscopy of vibrational polaritons.

    PubMed

    Xiang, Bo; Ribeiro, Raphael F; Dunkelberger, Adam D; Wang, Jiaxi; Li, Yingmin; Simpkins, Blake S; Owrutsky, Jeffrey C; Yuen-Zhou, Joel; Xiong, Wei

    2018-05-08

    We report experimental 2D infrared (2D IR) spectra of coherent light-matter excitations--molecular vibrational polaritons. The application of advanced 2D IR spectroscopy to vibrational polaritons challenges and advances our understanding in both fields. First, the 2D IR spectra of polaritons differ drastically from free uncoupled excitations and a new interpretation is needed. Second, 2D IR uniquely resolves excitation of hybrid light-matter polaritons and unexpected dark states in a state-selective manner, revealing otherwise hidden interactions between them. Moreover, 2D IR signals highlight the impact of molecular anharmonicities which are applicable to virtually all molecular systems. A quantum-mechanical model is developed which incorporates both nuclear and electrical anharmonicities and provides the basis for interpreting this class of 2D IR spectra. This work lays the foundation for investigating phenomena of nonlinear photonics and chemistry of molecular vibrational polaritons which cannot be probed with traditional linear spectroscopy.

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

    NASA Astrophysics Data System (ADS)

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

    2015-07-01

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

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

    PubMed

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

    2014-06-05

    Vibrational spectroscopy including Raman and near-infrared (NIR) spectroscopy has become an attractive tool for pharmaceutical analysis. In this study, effective calibration models for the identification of anisodamine tablet and its counterfeit and the distinguishment of manufacturing plants, based on Raman and NIR spectroscopy, were built, respectively. Anisodamine counterfeit tablets were identified by Raman spectroscopy with correlation coefficient method, and the results showed that the predictive accuracy was 100%. The genuine anisodamine tablets from 5 different manufacturing plants were distinguished by NIR spectroscopy using partial least squares discriminant analysis (PLS-DA) models based on interval principal component analysis (iPCA) method. And the results showed the recognition rate and rejection rate were 100% respectively. In conclusion, Raman spectroscopy and NIR spectroscopy combined with chemometrics are feasible and potential tools for rapid pharmaceutical tablet discrimination. Copyright © 2014 Elsevier B.V. All rights reserved.

  2. Near-infrared spectroscopy of renal tissue in vivo

    NASA Astrophysics Data System (ADS)

    Grosenick, Dirk; Steinkellner, Oliver; Wabnitz, Heidrun; Macdonald, Rainer; Niendorf, Thoralf; Cantow, Kathleen; Flemming, Bert; Seeliger, Erdmann

    2013-03-01

    We have developed a method to quantify hemoglobin concentration and oxygen saturation within the renal cortex by near-infrared spectroscopy. A fiber optic probe was used to transmit the radiation of three semiconductor lasers at 690 nm, 800 nm and 830 nm to the tissue, and to collect diffusely remitted light at source-detector separations from 1 mm to 4 mm. To derive tissue hemoglobin concentration and oxygen saturation of hemoglobin the spatial dependence of the measured cw intensities was fitted by a Monte Carlo model. In this model the tissue was assumed to be homogeneous. The scaling factors between measured intensities and simulated photon flux were obtained by applying the same setup to a homogeneous semi-infinite phantom with known optical properties and by performing Monte Carlo simulations for this phantom. To accelerate the fit of the tissue optical properties a look-up table of the simulated reflected intensities was generated for the needed range of absorption and scattering coefficients. The intensities at the three wavelengths were fitted simultaneously using hemoglobin concentration, oxygen saturation, the reduced scattering coefficient at 800 nm and the scatter power coefficient as fit parameters. The method was employed to study the temporal changes of renal hemoglobin concentration and blood oxygenation on an anesthetized rat during a short period of renal ischemia induced by aortic occlusion and during subsequent reperfusion.

  3. Near-Infrared Confocal Laser Reflectance Cytoarchitectural Imaging of the Substantia Nigra and Cerebellum in the Fresh Human Cadaver.

    PubMed

    Cheyuo, Cletus; Grand, Walter; Balos, Lucia L

    2017-01-01

    Cytoarchitectural neuroimaging remains critical for diagnosis of many brain diseases. Fluorescent dye-enhanced, near-infrared confocal in situ cellular imaging of the brain has been reported. However, impermeability of the blood-brain barrier to most fluorescent dyes limits clinical utility of this modality. The differential degree of reflectance from brain tissue with unenhanced near-infrared imaging may represent an alternative technique for in situ cytoarchitectural neuroimaging. We assessed the utility of unenhanced near-infrared confocal laser reflectance imaging of the cytoarchitecture of the cerebellum and substantia nigra in 2 fresh human cadaver brains using a confocal near-infrared laser probe. Cellular images based on near-infrared differential reflectance were captured at depths of 20-180 μm from the brain surface. Parts of the cerebellum and substantia nigra imaged using the probe were subsequently excised and stained with hematoxylin and eosin for histologic correlation. Near-infrared reflectance imaging revealed the 3-layered cytoarchitecture of the cerebellum, with Purkinje cells appearing hyperreflectant. In the substantia nigra, neurons appeared hyporeflectant with hyperreflectant neuromelanin cytoplasmic inclusions. Cytoarchitecture of the cerebellum and substantia nigra revealed on near-infrared imaging closely correlated with the histology on hematoxylin-eosin staining. We showed that unenhanced near-infrared reflectance imaging of fresh human cadaver brain can reliably identify and distinguish neurons and detailed cytoarchitecture of the cerebellum and substantia nigra. Copyright © 2016 Elsevier Inc. All rights reserved.

  4. Discovery of the linear region of Near Infrared Diffuse Reflectance spectra using the Kubelka-Munk theory

    NASA Astrophysics Data System (ADS)

    Dai, Shengyun; Pan, Xiaoning; Ma, Lijuan; Huang, Xingguo; Du, Chenzhao; Qiao, Yanjiang; Wu, Zhisheng

    2018-05-01

    Particle size is of great importance for the quantitative model of the NIR diffuse reflectance. In this paper, the effect of sample particle size on the measurement of harpagoside in Radix Scrophulariae powder by near infrared diffuse (NIR) reflectance spectroscopy was explored. High-performance liquid chromatography (HPLC) was employed as a reference method to construct the quantitative particle size model. Several spectral preprocessing methods were compared, and particle size models obtained by different preprocessing methods for establishing the partial least-squares (PLS) models of harpagoside. Data showed that the particle size distribution of 125-150 μm for Radix Scrophulariae exhibited the best prediction ability with R2pre=0.9513, RMSEP=0.1029 mg·g-1, and RPD = 4.78. For the hybrid granularity calibration model, the particle size distribution of 90-180 μm exhibited the best prediction ability with R2pre=0.8919, RMSEP=0.1632 mg·g-1, and RPD = 3.09. Furthermore, the Kubelka-Munk theory was used to relate the absorption coefficient k (concentration-dependent) and scatter coefficient s (particle size-dependent). The scatter coefficient s was calculated based on the Kubelka-Munk theory to study the changes of s after being mathematically preprocessed. A linear relationship was observed between k/s and absorption A within a certain range and the value for k/s was greater than 4. According to this relationship, the model was more accurately constructed with the particle size distribution of 90-180 μm when s was kept constant or in a small linear region. This region provided a good reference for the linear modeling of diffuse reflectance spectroscopy. To establish a diffuse reflectance NIR model, further accurate assessment should be obtained in advance for a precise linear model.

  5. Transscrotal Near Infrared Spectroscopy as a Diagnostic Test for Testis Torsion in Pediatric Acute Scrotum: A Prospective Comparison to Gold Standard Diagnostic Test Study.

    PubMed

    Schlomer, Bruce J; Keays, Melise A; Grimsby, Gwen M; Granberg, Candace F; DaJusta, Daniel G; Menon, Vani S; Ostrov, Lauren; Sheth, Kunj R; Hill, Martinez; Sanchez, Emma J; Harrison, Clanton B; Jacobs, Micah A; Huang, Rong; Burgu, Berk; Hennes, Halim; Baker, Linda A

    2017-09-01

    A rapid test for testicular torsion in children may obviate the delay for testicular ultrasound. In this study we assessed testicular tissue percent oxygen saturation (%StO2) measured by transscrotal near infrared spectroscopy as a diagnostic test for pediatric testicular torsion. This was a prospective comparison to a gold standard diagnostic test study that evaluated near infrared spectroscopy %StO2 readings to diagnose testicular torsion. The gold standard for torsion diagnosis was standard clinical care. From 2013 to 2015 males with acute scrotum for more than 1 month and who were less than 18 years old were recruited. Near infrared spectroscopy %StO2 readings were obtained for affected and unaffected testes. Near infrared spectroscopy Δ%StO2 was calculated as unaffected minus affected reading. The utility of near infrared spectroscopy Δ%StO2 to diagnose testis torsion was described with ROC curves. Of 154 eligible patients 121 had near infrared spectroscopy readings. Median near infrared spectroscopy Δ%StO2 in the 36 patients with torsion was 2.0 (IQR -4.2 to 9.8) vs -1.7 (IQR -8.7 to 2.0) in the 85 without torsion (p=0.004). AUC for near infrared spectroscopy as a diagnostic test was 0.66 (95% CI 0.55-0.78). Near infrared spectroscopy Δ%StO2 of 20 or greater had a positive predictive value of 100% and a sensitivity of 22.2%. Tanner stage 3-5 cases without scrotal edema or with pain for 12 hours or less had an AUC of 0.91 (95% CI 0.86-1.0) and 0.80 (95% CI 0.62-0.99), respectively. In all children near infrared spectroscopy readings had limited utility in diagnosing torsion. However, in Tanner 3-5 cases without scrotal edema or with pain 12 hours or less, near infrared spectroscopy discriminated well between torsion and nontorsion. Copyright © 2017 American Urological Association Education and Research, Inc. Published by Elsevier Inc. All rights reserved.

  6. Distinction of three wood species by Fourier transform infrared spectroscopy and two-dimensional correlation IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Huang, Anmin; Zhou, Qun; Liu, Junliang; Fei, Benhua; Sun, Suqin

    2008-07-01

    Dalbergia odorifera T. Chen, Pterocarpus santalinus L.F. and Pterocarpus soyauxii are three kinds of the most valuable wood species, which are hard to distinguish. In this paper, differentiation of D. odorifera, P. santalinus and P. soyauxii was carried out by using Fourier transform infrared spectroscopy (FT-IR), second derivative IR spectra and two-dimensional correlation infrared (2D-IR) spectroscopy. The three woods have their characteristic peaks in conventional IR spectra. For example, D. odorifera has obvious absorption peaks at 1640 and 1612 cm -1; P. santalinus has only one peak at 1614 cm -1; and P. soyauxii has one peak at 1619 cm -1 and one shoulder peak at 1597 cm -1. To enhance spectrum resolution and amplify the differences between the IR spectra of different woods, the second derivative technology was adopted to examine the three wood samples. More differences could be observed in the region of 800-1700 cm -1. Then, the thermal perturbation is applied to distinguish different wood samples in an easier way, because of the spectral resolution being enhanced by the 2D correlation spectroscopy. In the region of 1300-1800 cm -1, D. odorifera has five auto-peaks at 1518, 1575, 1594, 1620 and 1667 cm -1; P. santalinus has four auto-peaks at 1469, 1518, 1627 and 1639 cm -1 and P. soyauxii has only two auto-peaks at 1627 and 1639 cm -1. It is proved that the 2D correlation IR spectroscopy can be a new method to distinguish D. odorifera, P. santalinus and P. soyauxii.

  7. Jet-Cooled Spectroscopy on the Ailes Infrared Beamline of the Synchrotron Radiation Facility Soleil

    NASA Astrophysics Data System (ADS)

    Georges, Robert

    2015-06-01

    The Advanced Infrared Line Exploited for Spectroscopy (AILES) extracts the bright far infrared (FIR) synchrotron continuum of the third generation radiation facility SOLEIL. This beamline is equipped with a high resolution (10-3 cm-1) Bruker IFS125 Fourier transform spectrometer which can be operated in the FIR but also in the mid and near infrared by using its internal conventional sources. The jet-AILES consortium (IPR, PhLAM, MONARIS, SOLEIL) has implemented a supersonic-jet apparatus on the beamline to record absorption spectra at very low temperature (5-50 K) and in highly supersaturated gaseous conditions. Heatable slit-nozzles of various lengths and widths are used to set properly the stagnation conditions. A mechanical pumping (roots pumps) was preferred for its ability to evacuate important mass flow rates and therefore to boost the experimental sensitivity of the set-up, the counterpart being a non-negligible consumption of both carrier (argon, helium or nitrogen) and spectroscopic gases. Various molecular systems were investigated up to now using the Jet-AILES apparatus. The very low temperature achieved in the gas expansion was either used to simplify the rotation-vibration structure of monomers, such as SF6, CF4 or naphthalene, or to stabilize the formation of weakly bonded molecular complexes such as the trimer of HF or the dimer of acetic acid. The nucleation of water vapor and the nuclear spin conversion of water were also investigated under free-jet conditions in the mid infrared. High-resolution spectroscopy and analysis of the νb{2} + νb{3} combination band of SF6 in a supersonic jet expansion. V. Boudon, P. Asselin, P. Soulard, M. Goubet, T. R. Huet, R. Georges, O. Pirali, P. Roy, Mol. Phys. 111, 2154-2162 (2013) The far infrared spectrum of naphthalene characterized by high resolution synchrotron FTIR spectroscopy and anharmonic DFT calculations. O. Pirali, M. Goubet, T.R. Huet, R. Georges, P. Soulard, P. Asselin, J. Courbe, P. Roy and M

  8. Early detection of emerging street drugs by near infrared spectroscopy and chemometrics.

    PubMed

    Risoluti, R; Materazzi, S; Gregori, A; Ripani, L

    2016-06-01

    Near-infrared spectroscopy (NIRs) is spreading as the tool of choice for fast and non-destructive analysis and detection of different compounds in complex matrices. This paper investigated the feasibility of using near infrared (NIR) spectroscopy coupled to chemometrics calibration to detect new psychoactive substances in street samples. The capabilities of this approach in forensic chemistry were assessed in the determination of new molecules appeared in the illicit market and often claimed to contain "non-illegal" compounds, although exhibiting important psychoactive effects. The study focused on synthetic molecules belonging to the classes of synthetic cannabinoids and phenethylamines. The approach was validated comparing results with officials methods and has been successfully applied for "in site" determination of illicit drugs in confiscated real samples, in cooperation with the Scientific Investigation Department (Carabinieri-RIS) of Rome. The achieved results allow to consider NIR spectroscopy analysis followed by chemometrics as a fast, cost-effective and useful tool for the preliminary determination of new psychoactive substances in forensic science. Copyright © 2016 Elsevier B.V. All rights reserved.

  9. Optical analysis of cirrhotic liver by near infrared time resolved spectroscopy

    NASA Astrophysics Data System (ADS)

    Nishio, Toshihiro; Kitai, Toshiyuki; Miwa, Mitsuharu; Takahashi, Rei; Yamaoka, Yoshio

    1999-10-01

    The severity of liver cirrhosis was related with the optical properties of liver tissue. Various grades of liver cirrhosis were produced in rats by intraperitoneal injection of thioacetamide (TAA) for different periods: 4 weeks, 8 weeks, 12 weeks, and 16 weeks. Optical properties of the liver, absorption, coefficient ((mu) a) and scattering coefficient (microsecond(s) '), were measured by near-infrared time- resolved spectroscopy. Histological examination confirmed cirrhotic changes in the liver, which were more severe in rats with TAA administration for longer periods. The (mu) a increased in 4- and 8-week rats, and then decreased in 12- and 16-week rats. The (mu) a of blood-free liver decreased as liver cirrhosis progressed. The hemoglobin content in the liver calculated from the (mu) a values increased in 4- and 8-week rats and decreased in 12- and 16-week rats. The microsecond(s) ' decreased in the cirrhotic liver, probably reflecting the decrease in the mitochondria content. It was shown that (mu) a and microsecond(s) ' determination is useful to assess the severity of liver cirrhosis.

  10. Application of mid-infrared spectroscopy in analyzing different segmented production of Angelica by AB-8 macroporous resin

    NASA Astrophysics Data System (ADS)

    Guo, Yizhen; Wang, Jingjuan; Lu, Lina; Sun, Suqin; Liu, Yang; Xiao, Yao; Qin, Youwen; Xiao, Lijuan; Wen, Haoran; Qu, Lei

    2016-01-01

    As complicated mixture systems, chemical components of Angelica are very difficult to identify and discriminate, so as not to control its quality effectively. In recent years, Mid-infrared spectroscopy has been innovatively employed to identify and assess the quality of Traditional Chinese medicine (TCM) products. In this paper, the macroscopic IR fingerprint method including Fourier transform infrared spectroscopy (FT-IR), the second derivative infrared spectroscopy (SD-IR) and two-dimensional correlation infrared spectroscopy (2D-IR), are applied to study and identify Angelica raw material, the decoction and different segmented production of AB-8 macroporous resin. FT-IR spectrum indicates that Angelica raw material is rich in sucrose and the correlation coefficient is 0.8465. The decoction of Angelica contains varieties of polysaccharides components and the content is gradually decreased with increasing concentration of ethanol. In addition, the decoction of Angelica contains a certain amount of protein components and 50% ethanol eluate has more protein than other eluates. Their second derivative spectra amplify the differences and reveal the potentially characteristic IR absorption bands, then we conclude that the decoction of Angelica contains a certain amount of ferulic acid and ligustilide. And 30% ethanol eluate, 50% ethanol eluate and 70% ethanol eluate are similar to ligustilide. Further, 2D-IR spectra enhance the spectral resolution and obtain much new information for discriminating the similar complicated samples. It is demonstrated that the above three-step infrared spectroscopy could be applicable for effective, visual and accurate analysis and identification of very complicated and similar mixture systems of traditional Chinese medicines.

  11. Mapping and spectroscopy of the planetary nebula NGC 7009 in the visual and infrared

    NASA Astrophysics Data System (ADS)

    Phillips, J. P.; Cuesta, L. C.; Ramos-Larios, G.

    2010-12-01

    NGC 7009 is a fascinating example of a high-excitation, elliptical planetary nebula (PN) containing circumnebular rings, and FLIERs and jets along the major axis. We present visual spectroscopy along multiple position angles through the nucleus, taken with the Observatorio Astronomico Nacional (Mexico); mid-infrared (MIR) spectroscopy and imaging acquired using the Infrared Space Observatory (ISO) and Spitzer Space Telescope (SST), and narrow-band imaging obtained using the Hubble Space Telescope (HST). The data show that the mid-infrared (MIR) continuum is dominated by a broad ≈100 K continuum, and a strong excess attributable to crystalline silicate emission. The primary peaks in this excess are similar to those observed in Forsterite and clino- and ortho-enstatite. The MIR images, by contrast, appear to be dominated by ionic transitions, with the ? 8.991 μm transition of [Ar III] being important in the 8.0-μm band. The morphology and size of the envelope are found to vary with wavelength, with the largest dimensions occurring at 8.0 μm - a trend which is also reflected in an increase in the 8.0 μm/4.5 μm and 5.8 μm/4.5 μm ratios with distance from the nucleus. The visual spectroscopy permits us to map density and temperature throughout the shell, and confirm that the lowest values of ne are located close to the ansae, where densities appear to be of the order of 900-2600 cm-3. We provide mean line intensities for 116 transitions in six regions of the shell, and use mapping to confirm a systematic increase in excitation in the outer portions of the envelope. We finally use the ground-based spectroscopy, and ratioing of HST images to investigate the presence of shocks in the ansae and interior envelope. It is concluded that line ratios in the ansae may be partially consistent with shock excitation, although these features are primarily dominated by photoionization. We also note evidence for shock excitation at the limits of the interior elliptical shell

  12. ChemCam passive reflectance spectroscopy of the Lubango, Okoruso, and Oudam drill targets in Gale Crater, Mars

    NASA Astrophysics Data System (ADS)

    Johnson, J. R.; Cloutis, E.; Fraeman, A.; Wiens, R. C.; Maurice, S.; Blaney, D. L.; Gasnault, O.

    2016-12-01

    The ChemCam laser-induced breakdown spectroscopy instrument on the MSL rover Curiosity was used in passive mode (without the laser) to obtain relative reflectance spectra (400-840 nm) of drill tailings and sieved dump piles associated with the targets Lubango, Okoruso, and Oudam between mission sols 1324-1369 near the base of Mt. Sharp. The Lubango and Okoruso drill holes were studied to compare the light-toned zones in the Stimson sandstone (Lubango; 61 wt % SiO2 from ChemCam LIBS data) with nearby unaltered materials (Okoruso; 42 wt % SiO2). Passive spectra of the Lubango tailings (derived from 1-2 cm near the surface) were 50% brighter than the sieved samples (obtained from >2 cm depths). All samples exhibited flat spectra with a slight decrease in reflectance toward the near-infrared. The presence of a weak band near 433 nm (from trace ferric materials such as ferric sulfate) was likely enhanced by the relatively transparent, silica-rich matrix. Lubango was spectrally similar to Greenhorn, another high-silica alteration zone observed in the Stimson unit (Sol 1139). Okoruso passive spectra exhibited flat but increasing reflectance towards the near-infrared with a minor downturn past 800 nm likely related to minor pyroxene. The spectra were darker than the Lubango sieved samples, with no evidence for a 433 nm band. They were similar to the spectra of Big Sky (the unaltered Stimson companion observation to Greenhorn). The Oudam drill tailings pile was observed at two locations: along its outer edge and at a more inward location. Both areas exhibited broad bands near 535 nm and 670 nm and a near-infrared dropoff consistent with hematite. Peak reflectances were near 785 nm for the edge sample but closer to 765 nm for the inner surface (similar to the hematite-bearing Confidence Hills sample from Sol 762). The difference likely results from the presence of other ferric materials in addition to hematite along the edge. This may indicate minor variations in oxidation

  13. Screening experiments of ecstasy street samples using near infrared spectroscopy.

    PubMed

    Sondermann, N; Kovar, K A

    1999-12-20

    Twelve different sets of confiscated ecstasy samples were analysed applying both near infrared spectroscopy in reflectance mode (1100-2500 nm) and high-performance liquid chromatography (HPLC). The sets showed a large variance in composition. A calibration data set was generated based on the theory of factorial designs. It contained 221 N-methyl-3,4-methylenedioxyamphetamine (MDMA) samples, 167 N-ethyl-3,4-methylenedioxyamphetamine (MDE), 111 amphetamine and 106 samples without a controlled substance, which will be called placebo samples thereafter. From this data set, PLS-1 models were calculated and were successfully applied for validation of various external laboratory test sets. The transferability of these results to confiscated tablets is demonstrated here. It is shown that differentiation into placebo, amphetamine and ecstasy samples is possible. Analysis of intact tablets is practicable. However, more reliable results are obtained from pulverised samples. This is due to ill-defined production procedures. The use of mathematically pretreated spectra improves the prediction quality of all the PLS-1 models studied. It is possible to improve discrimination between MDE and MDMA with the help of a second model based on raw spectra. Alternative strategies are briefly discussed.

  14. Mental fatigue detection based on the functional near infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhang, Zhen; Xu, Fenggang; Yang, Hanjun; Jiang, Jin; Cao, Yong; Jiao, Xuejun

    2017-02-01

    Mental fatigue can be induced by long time mental work, mental fatigue caused worse performance and accidents. As a non-invasive technique, functional near-infrared spectroscopy (fNIRS) can measure blood oxygen activity in the cerebral cortex which reflect the cognitive function of brain indirectly. Aiming at investigating whether fNIRS can measure the mental fatigue and study the spatial pattern of hemodynamic response for mental fatigue, we used three sessions of verbal 2-back working memory task for a total of 120 minutes to induce mental fatigue, 15 healthy subjects were recruited and 30 channels including prefrontal cortex (PFC) and motor cortex (MC) were measured by fNIRS. The mean oxyhemoglobin feature for 20s was extracted as well as subjective fatigue level and performance. The results showed significant increase of subjected fatigue level as well as significant decrease performance from session one to three task. With the increased level of fatigue, oxyhemoglobin in PFC increase significantly and the spatial pattern of hemodynamic response in the all 30 channels varied with task duration as well. These findings indicated the potential of fNIRS measured hemodynamic as a mental fatigue indicator.

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

    PubMed

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

    2015-02-01

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

  16. Development of a method for the determination of caffeine anhydrate in various designed intact tablets [correction of tables] by near-infrared spectroscopy: a comparison between reflectance and transmittance technique.

    PubMed

    Ito, Masatomo; Suzuki, Tatsuya; Yada, Shuichi; Kusai, Akira; Nakagami, Hiroaki; Yonemochi, Etsuo; Terada, Katsuhide

    2008-08-05

    Using near-infrared (NIR) spectroscopy, an assay method which is not affected by such elements of tablet design as thickness, shape, embossing and scored line was developed. Tablets containing caffeine anhydrate were prepared by direct compression at various compression force levels using different shaped punches. NIR spectra were obtained from these intact tablets using the reflectance and transmittance techniques. A reference assay was performed by high-performance liquid chromatography (HPLC). Calibration models were generated by the partial least-squares (PLS) regression. Changes in the tablet thickness, shape, embossing and scored line caused NIR spectral changes in different ways, depending on the technique used. As a result, noticeable errors in drug content prediction occurred using calibration models generated according to the conventional method. On the other hand, when the various tablet design elements which caused the NIR spectral changes were included in the model, the prediction of the drug content in the tablets was scarcely affected by those elements when using either of the techniques. A comparison of these techniques resulted in higher predictability under the tablet design variations using the transmittance technique with preferable linearity and accuracy. This is probably attributed to the transmittance spectra which sensitively reflect the differences in tablet thickness or shape as a result of obtaining information inside the tablets.

  17. Estimation of soil profile properties using field and laboratory VNIR spectroscopy

    USDA-ARS?s Scientific Manuscript database

    Diffuse reflectance spectroscopy (DRS) soil sensors have the potential to provide rapid, high-resolution estimation of multiple soil properties. Although many studies have focused on laboratory-based visible and near-infrared (VNIR) spectroscopy of dried soil samples, previous work has demonstrated ...

  18. Near-infrared Raman spectroscopy of single optically trapped biological cells

    NASA Astrophysics Data System (ADS)

    Xie, Changan; Dinno, Mumtaz A.; Li, Yong-Qing

    2002-02-01

    We report on the development and testing of a compact laser tweezers Raman spectroscopy (LTRS) system. The system combines optical trapping and near-infrared Raman spectroscopy for manipulation and identification of single biological cells in solution. A low-power diode laser at 785 nm was used for both trapping and excitation for Raman spectroscopy of the suspended microscopic particles. The design of the LTRS system provides high sensitivity and permits real-time spectroscopic measurements of the biological sample. The system was calibrated by use of polystyrene microbeads and tested on living blood cells and on both living and dead yeast cells. As expected, different images and Raman spectra were observed for the different cells. The LTRS system may provide a valuable tool for the study of fundamental cellular processes and the diagnosis of cellular disorders.

  19. Measurement of soy contents in ground beef using near-infrared spectroscopy

    USDA-ARS?s Scientific Manuscript database

    Models for determining contents of soy products in ground beef were developed using near-infrared (NIR) spectroscopy. Samples were prepared by mixing four kinds of soybean protein products (Arconet, toasted soy grits, Profam and textured vegetable protein (TVP)) with ground beef (content from 0%–100...

  20. Physiological response of Arundo donax to cadmium stress by Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Yu, Shunhui; Sheng, Li; Zhang, Chunyan; Deng, Hongping

    2018-06-01

    The present paper deals with the physiological response of the changes in chemical contents of the root, stem and leaf of Arundo donax seedlings stressed by excess cadmium using Fourier transform infrared spectroscopy technique, cadmium accumulation in plant by atomic absorption spectroscopy were tested after different concentrations cadmium stress. The results showed that low cadmium concentrations (<1.0 mg/L) the root tissue of Arundo donax uses osmosis of organic substances (e.g. carbohydrates and amino acids) to improve cadmium tolerance. Organic substances (e.g. carbohydrates) that contain a lot of Osbnd H in leaf were transported to the root firstly and then could chelate cadmium, but no obvious changes in stems were noted. The cadmium in the shoots (stem and leaf) usually increased with increasing cadmium concentration. These studies demonstrate the potential of Fourier transform infrared spectroscopy technique for the non-invasive and rapid monitoring of the plants stressed with heavy metals, Arundo donax is suitable for phytoremediation of cadmium -contaminated wetland.

  1. Monitoring breast cancer treatment using a Fourier transform infrared spectroscopy-based computational model.

    PubMed

    Depciuch, J; Kaznowska, E; Golowski, S; Koziorowska, A; Zawlik, I; Cholewa, M; Szmuc, K; Cebulski, J

    2017-09-05

    Breast cancer affects one in four women, therefore, the search for new diagnostic technologies and therapeutic approaches is of critical importance. This involves the development of diagnostic tools to facilitate the detection of cancer cells, which is useful for assessing the efficacy of cancer therapies. One of the major challenges for chemotherapy is the lack of tools to monitor efficacy during the course of treatment. Vibrational spectroscopy appears to be a promising tool for such a purpose, as it yields Fourier transformation infrared (FTIR) spectra which can be used to provide information on the chemical composition of the tissue. Previous research by our group has demonstrated significant differences between the infrared spectra of healthy, cancerous and post-chemotherapy breast tissue. Furthermore, the results obtained for three extreme patient cases revealed that the infrared spectra of post-chemotherapy breast tissue closely resembles that of healthy breast tissue when chemotherapy is effective (i.e., a good therapeutic response is achieved), or that of cancerous breast tissue when chemotherapy is ineffective. In the current study, we compared the infrared spectra of healthy, cancerous and post-chemotherapy breast tissue. Characteristic parameters were designated for the obtained spectra, spreading the function of absorbance using the Kramers-Kronig transformation and the best fit procedure to obtain Lorentz functions, which represent components of the bands. The Lorentz function parameters were used to develop a physics-based computational model to verify the efficacy of a given chemotherapy protocol in a given case. The results obtained using this model reflected the actual patient data retrieved from medical records (health improvement or no improvement). Therefore, we propose this model as a useful tool for monitoring the efficacy of chemotherapy in patients with breast cancer. Copyright © 2017 Elsevier B.V. All rights reserved.

  2. From selenium- to tellurium-based glass optical fibers for infrared spectroscopies.

    PubMed

    Cui, Shuo; Chahal, Radwan; Boussard-Plédel, Catherine; Nazabal, Virginie; Doualan, Jean-Louis; Troles, Johann; Lucas, Jacques; Bureau, Bruno

    2013-05-10

    Chalcogenide glasses are based on sulfur, selenium and tellurium elements, and have been studied for several decades regarding different applications. Among them, selenide glasses exhibit excellent infrared transmission in the 1 to 15 µm region. Due to their good thermo-mechanical properties, these glasses could be easily shaped into optical devices such as lenses and optical fibers. During the past decade of research, selenide glass fibers have been proved to be suitable for infrared sensing in an original spectroscopic method named Fiber Evanescent Wave Spectroscopy (FEWS). FEWS has provided very nice and promising results, for example for medical diagnosis. Then, some sophisticated fibers, also based on selenide glasses, were developed: rare-earth doped fibers and microstructured fibers. In parallel, the study of telluride glasses, which can have transmission up to 28 µm due to its atom heaviness, has been intensified thanks to the DARWIN mission led by the European Space Agency (ESA). The development of telluride glass fiber enables a successful observation of CO₂ absorption band located around 15 µm. In this paper we review recent results obtained in the Glass and Ceramics Laboratory at Rennes on the development of selenide to telluride glass optical fibers, and their use for spectroscopy from the mid to the far infrared ranges.

  3. Surface electrochemistry of CO on reconstructed gold single crystal surfaces studied by infrared reflection absorption spectroscopy and rotating disk electrode.

    PubMed

    Blizanac, Berislav B; Arenz, Matthias; Ross, Philip N; Marković, Nenad M

    2004-08-18

    The electrooxidation of CO has been studied on reconstructed gold single-crystal surfaces by a combination of electrochemical (EC) and infrared reflection absorption spectroscopy (IRAS) measurements. Emphasis is placed on relating the vibrational properties of the CO adlayer to the voltammetric and other macroscopic electrochemical responses, including rotating disk electrode measurements of the catalytic activity. The IRAS data show that the C-O stretching frequencies are strongly dependent on the surface orientation and can be observed in the range 1940-1990 cm(-1) for the 3-fold bridging, 2005-2070 cm(-1) for the 2-fold bridging, and 2115-2140 for the terminal position. The most complex CO spectra are found for the Au(110)-(1 x 2) surface, i.e., a band near 1965 cm(-1), with the second, weaker band shifted positively by about 45 cm(-1) and, finally, a weak band near 2115 cm(-1). While the C-O stretching frequencies for a CO adlayer adsorbed on Au(111)-(1 x 23) show nu(CO) bands at 2029-2069 cm(-1) and at 1944-1986 cm(-1), on the Au(100)-"hex" surface a single CO band is observed at 2004-2029 cm(-1). In the "argon-purged" solution, the terminal nu(CO) band on Au(110)-(1 x 2) and the 3-fold bridging band on the Au(111)-(1 x 23) disappear entirely. The IRAS/EC data show that the kinetics of CO oxidation are structure sensitive; i.e., the onset of CO oxidation increases in the order Au(110)-(1 x 2) > or = Au(100)-"hex" > Au(111)-(1 x 23). Possible explanations for the structure sensitivity are discussed.

  4. Fourier-transform infrared spectroscopy (FTIR) analysis of triclinic and hexagonal birnessites

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ling, Florence T.; Post, Jeffrey E.; Heaney, Peter J.

    The characterization of birnessite structures is particularly challenging for poorly crystalline materials of biogenic origin, and a determination of the relative concentrations of triclinic and hexagonal birnessite in a mixed assemblage has typically required synchrotron-based spectroscopy and diffraction approaches. In this study, Fourier-transform infrared spectroscopy (FTIR) is demonstrated to be capable of differentiating synthetic triclinic Na-birnessite and synthetic hexagonal H-birnessite. Furthermore, IR spectral deconvolution of peaks resulting from Mnsingle bondO lattice vibrations between 400 and 750 cm - 1 yield results comparable to those obtained by linear combination fitting of synchrotron X-ray absorption fine structure (EXAFS) data when applied tomore » known mixtures of triclinic and hexagonal birnessites. Density functional theory (DFT) calculations suggest that an infrared absorbance peak at ~ 1628 cm - 1 may be related to OH vibrations near vacancy sites. The integrated intensity of this peak may show sensitivity to vacancy concentrations in the Mn octahedral sheet for different birnessites.« less

  5. Near-infrared reflectance spectra-applications to problems in asteroid-meteorite relationships

    NASA Technical Reports Server (NTRS)

    Mcfadden, Lucy A.; Chamberlin, Alan; Vilas, Faith

    1991-01-01

    Near-infrared spectral reflectance data were collected at the Infrared Telescope Facility (IRTF) at Mauna Kea Observatories in 1985 and 1986 for the purpose of searching the region near the 3:1 Kirkwood gap for asteroids with the spectral signatures of ordinary chondrite parent bodies. Twelve reflectance spectra are observed. The presence of ordinary chondrite parent bodies among this specific set of observed asteroids is not obvious, though the sample is biased towards the larger asteroids in the region due to limitations imposed by detector sensitivity. The data set, which was acquired with the same instrumentation used for the 52-color asteroid survey (Bell et al., 1987), also presents some additional findings. The range of spectral characteristics that exist among asteroids of the same taxonomic type is noted. Conclusions based on the findings are discussed.

  6. Fringes in FTIR spectroscopy revisited: understanding and modelling fringes in infrared spectroscopy of thin films.

    PubMed

    Konevskikh, Tatiana; Ponossov, Arkadi; Blümel, Reinhold; Lukacs, Rozalia; Kohler, Achim

    2015-06-21

    The appearance of fringes in the infrared spectroscopy of thin films seriously hinders the interpretation of chemical bands because fringes change the relative peak heights of chemical spectral bands. Thus, for the correct interpretation of chemical absorption bands, physical properties need to be separated from chemical characteristics. In the paper at hand we revisit the theory of the scattering of infrared radiation at thin absorbing films. Although, in general, scattering and absorption are connected by a complex refractive index, we show that for the scattering of infrared radiation at thin biological films, fringes and chemical absorbance can in good approximation be treated as additive. We further introduce a model-based pre-processing technique for separating fringes from chemical absorbance by extended multiplicative signal correction (EMSC). The technique is validated by simulated and experimental FTIR spectra. It is further shown that EMSC, as opposed to other suggested filtering methods for the removal of fringes, does not remove information related to chemical absorption.

  7. Fast, Low-Cost and Non-Destructive Physico-Chemical Analysis of Virgin Olive Oils Using Near-Infrared Reflectance Spectroscopy

    PubMed Central

    Garrido-Varo, Ana; Sánchez, María-Teresa; De la Haba, María-José; Torres, Irina; Pérez-Marín, Dolores

    2017-01-01

    Near-Infrared (NIR) Spectroscopy was used for the non-destructive assessment of physico-chemical quality parameters in olive oil. At the same time, the influence of the sample presentation mode (spinning versus static cup) was evaluated using two spectrophotometers with similar optical characteristics. A total of 478 olive oil samples were used to develop calibration models, testing various spectral signal pre-treatments. The models obtained by applying MPLS regression to spectroscopic data yielded promising results for olive oil quality measurements, particularly for acidity, the peroxide index and alkyl and ethyl ester content. The results obtained indicate that this non-invasive technology can be used successfully by the olive oil sector to categorize olive oils, to detect potential fraud and to provide consumers with more reliable information. Although both sample presentation modes yielded comparable results, equations constructed with samples scanned using the spinning mode provided greater predictive capacity. PMID:29144417

  8. Topographical and Chemical Imaging of a Phase Separated Polymer Using a Combined Atomic Force Microscopy/Infrared Spectroscopy/Mass Spectrometry Platform

    DOE PAGES

    Tai, Tamin; Karácsony, Orsolya; Bocharova, Vera; ...

    2016-02-18

    This article describes how the use of a hybrid atomic force microscopy/infrared spectroscopy/mass spectrometry imaging platform was demonstrated for the acquisition and correlation of nanoscale sample surface topography and chemical images based on infrared spectroscopy and mass spectrometry.

  9. Determination of melamine of milk based on two-dimensional correlation infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Yang, Ren-jie; Liu, Rong; Xu, Kexin

    2012-03-01

    The adulteration of milk with harmful substances is a threat to public health and beyond question a serious crime. In order to develop a rapid, cost-effective, high-throughput analysis method for detecting of adulterants in milk, the discriminative analysis of melamine is established in milk based on the two-dimensional (2D) correlation infrared spectroscopy in present paper. Pure milk samples and adulterated milk samples with different content of melamine were prepared. Then the Fourier Transform Infrared spectra of all samples were measured at room temperature. The characteristics of pure milk and adulterated milk were studied by one-dimensional spectra. The 2D NIR and 2D IR correlation spectroscopy were calculated under the perturbation of adulteration concentration. In the range from 1400 to 1800 cm-1, two strong autopeaks were aroused by melamine in milk at 1464 cm-1 and 1560 cm-1 in synchronous spectrum. At the same time, the 1560 cm-1 band does not share cross peak with the 1464 cm-1 band, which further confirm that the two bands have the same origin. Also in the range from 4200 to 4800 cm-1, the autopeak was shown at 4648 cm-1 in synchronous spectrum of melamine in milk. 2D NIR-IR hetero-spectral correlation analysis confirmed that the bands at 1464, 1560 and 4648 cm-1 had the same origin. The results demonstrated that the adulterant can be discriminated correctly by 2D correlation infrared spectroscopy.

  10. Health Monitoring of Thermal Barrier Coatings by Mid-Infrared Reflectance

    NASA Technical Reports Server (NTRS)

    Eldridge, J. I.; Spuckler, C. M.; Nesbitt, J. A.; Street, K. W.

    2002-01-01

    Mid-infrared (MIR) reflectance is shown to be a powerful tool for monitoring the integrity of 8wt% yttria-stabilized zirconia (8YSZ) thermal barrier coatings (TBCs). Because of the translucent nature of plasma-sprayed 8YSZ TBCs, particularly at MIR wavelengths (3 to 5 microns), measured reflectance does not only originate from the TBC surface, but contains strong contributions from internal scattering within the coating as well as reflectance from the underlying TBC/substrate interface. Therefore, changes in MIR reflectance measurements can be used to monitor the progression of TBC delamination. In particular, MIR reflectance is shown to reproducibly track the progression of TBC delamination produced by repeated thermal cycling (to 1163 C) of plasma-sprayed 8YSZ TBCs on Rene N5 superalloy substrates. To understand the changes in MIR reflectance with the progression of a delamination crack network, a four-flux scattering model is used to predict the increase in MIR reflectance produced by the introduction of these cracks.

  11. Hybrid method to estimate two-layered superficial tissue optical properties from simulated data of diffuse reflectance spectroscopy.

    PubMed

    Hsieh, Hong-Po; Ko, Fan-Hua; Sung, Kung-Bin

    2018-04-20

    An iterative curve fitting method has been applied in both simulation [J. Biomed. Opt.17, 107003 (2012)JBOPFO1083-366810.1117/1.JBO.17.10.107003] and phantom [J. Biomed. Opt.19, 077002 (2014)JBOPFO1083-366810.1117/1.JBO.19.7.077002] studies to accurately extract optical properties and the top layer thickness of a two-layered superficial tissue model from diffuse reflectance spectroscopy (DRS) data. This paper describes a hybrid two-step parameter estimation procedure to address two main issues of the previous method, including (1) high computational intensity and (2) converging to local minima. The parameter estimation procedure contained a novel initial estimation step to obtain an initial guess, which was used by a subsequent iterative fitting step to optimize the parameter estimation. A lookup table was used in both steps to quickly obtain reflectance spectra and reduce computational intensity. On simulated DRS data, the proposed parameter estimation procedure achieved high estimation accuracy and a 95% reduction of computational time compared to previous studies. Furthermore, the proposed initial estimation step led to better convergence of the following fitting step. Strategies used in the proposed procedure could benefit both the modeling and experimental data processing of not only DRS but also related approaches such as near-infrared spectroscopy.

  12. Reactive intermediates in 4He nanodroplets: Infrared laser Stark spectroscopy of dihydroxycarbene

    NASA Astrophysics Data System (ADS)

    Broderick, Bernadette M.; McCaslin, Laura; Moradi, Christopher P.; Stanton, John F.; Douberly, Gary E.

    2015-04-01

    Singlet dihydroxycarbene ( HO C ̈ OH ) is produced via pyrolytic decomposition of oxalic acid, captured by helium nanodroplets, and probed with infrared laser Stark spectroscopy. Rovibrational bands in the OH stretch region are assigned to either trans,trans- or trans,cis-rotamers on the basis of symmetry type, nuclear spin statistical weights, and comparisons to electronic structure theory calculations. Stark spectroscopy provides the inertial components of the permanent electric dipole moments for these rotamers. The dipole components for trans, trans- and trans, cis-rotamers are (μa, μb) = (0.00, 0.68(6)) and (1.63(3), 1.50(5)), respectively. The infrared spectra lack evidence for the higher energy cis,cis-rotamer, which is consistent with a previously proposed pyrolytic decomposition mechanism of oxalic acid and computations of HO C ̈ OH torsional interconversion and tautomerization barriers.

  13. Chemical structure of wood charcoal by infrared spectroscopy and multivariate analysis

    Treesearch

    Nicole Labbe; David Harper; Timothy Rials; Thomas Elder

    2006-01-01

    In this work, the effect of temperature on charcoal structure and chemical composition is investigated for four tree species. Wood charcoal carbonized at various temperatures is analyzed by mid infrared spectroscopy coupled with multivariate analysis and by thermogravimetric analysis to characterize the chemical composition during the carbonization process. The...

  14. Thermally induced conformational changes in polyethylene studied by two-dimensional near-infrared infrared hetero-spectral correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Watanabe, Shin; Noda, Isao; Ozaki, Yukihiro

    2008-07-01

    The amount of nonplanar gauche bonds was monitored as a function of increasing temperature in three different polyethylene (PE) samples by means of mid-infrared (MIR) and near-infrared (NIR) spectroscopy. The hetero-spectral two-dimensional (2D) correlation analysis was carried out between the NIR spectral region of 4365-4235 cm -1 and the well-established MIR spectral region of 1375-1265 cm -1, where bands due to nonplanar conformer are detected. This approach allowed us to identify the NIR band at 4265 cm -1, which behaves in a way similar to MIR bands originating from conformational-defect sequences. By combining the result of our current study and that of our previous report obtained on different types of PE, it is suggested that the NIR band originates from conformational-defect sequences in PE. This finding opens up a unique and useful way to study the state of conformational disorder in PE crystal by NIR spectroscopy, monitoring the intensity of the NIR band at 4265 cm -1. The use of NIR spectroscopy allows researchers to directly probe the degree in the formation of conformational-defect sequences in thick, real-world PE samples that cannot be studied by conventional MIR spectroscopy. The 2D correlation spectroscopy analysis among the MIR CH 2 wagging conformational-defect-mode bands on linear low-density PE (LLDPE) and low-density PE (LDPE) revealed the formation of nonplanar conformer represented by the band at 1368 cm -1 proceeds prior to those by other band at 1308 cm -1. This result agrees well with our previous finding on high-density PE (HDPE). We therefore propose with strong confidence that the bands at 1368 and 1308 cm -1 arise from different conformational-defect sequences, even though both of the bands have been proposed to arise from the same conformer of gtg' ( kink) + gtg sequence.

  15. Analysis of biofluids in aqueous environment based on mid-infrared spectroscopy.

    PubMed

    Fabian, Heinz; Lasch, Peter; Naumann, Dieter

    2005-01-01

    In this study we describe a semiautomatic Fourier transform infrared spectroscopic methodology for the analysis of liquid serum samples, which combines simple sample introduction with high sample throughput. The applicability of this new infrared technology to the analysis of liquid serum samples from a cohort of cattle naturally infected with bovine spongiform encephalopathy and from controls was explored in comparison to the conventional approach based on transmission infrared spectroscopy of dried serum films. Artifical neural network analysis of the infrared data was performed to differentiate between bovine spongiform encephalopathy-negative controls and animals in the late stage of the disease. After training of artifical neural network classifiers, infrared spectra of sera from an independent external validation data set were analyzed. In this way, sensitivities between 90 and 96% and specificities between 84 and 92% were achieved, respectively, depending upon the strategy of data collection and data analysis. Based on these results, the advantages and limitations of the liquid sample technique and the dried film approach for routine analysis of biofluids are discussed. 2005 Society of Photo-Optical Instrumentation Engineers.

  16. [Quality anlysis of the before redrying raw tobacco & after redrying sheet tobacco by using online near infrared spectroscopy].

    PubMed

    Tang, Zhao-qi; Liu, Ying; Shu, Ru-xin; Yang, Kai; Zhao, Long-lian; Zhang, Lu-da; Zhang Ye-hui; Li, Jun-hui

    2014-12-01

    In this paper, the 7 different origin before redrying raw tobacco & after redrying sheet tobacco's online near infrared spectroscopy were collected from sorting & redrying production line specifically for "ZHONGHUA" brand. By using the projection model bulit by different origin tobacco's online spectroscopy and the method of variance and correlation analysis, we studied the uniformity and similarity quality characteristics change before and after the redrying of tobacco, which can provide support for understanding the quality of the tobacco material and cigarette product formulations. This study show that selecting about 10,000 by equally spaced sampling time from a huge number of online near infrared spectroscopy, for modeling are feasible, and representative. After manual sorting, threshing, and redrying, the uiformity of each origin tobacco near-infrared spectroscopy can be increased by 10%~35%, homogeneity of the tobacco leaf has been significantly improved. After redrying, the similar relationship embodied in the origin also have significant changes, overall it reduce significantly, that shows the quality differences embodied by origin significantly improve, which can provide greater space for formulations, it shows the need for high-quality Chinese cigarette production requires large amounts of financial and human resources to implement cured tobacco processing. The traditional means of chemical analysis, it takes a lot of time and effort, it is difficult to control the entire processing chain, Near Infrared Spectroscopy with its rapid, non-destructive advantage, not only can achieve real-time detection and quality control, but also can take full advantage of near-infrared spectroscopy information created in the production process, which is a very promising online analytical detection technology in many industries especially in the agricultural and food processing industries.

  17. Pancreatic tissue assessment using fluorescence and reflectance spectroscopy

    NASA Astrophysics Data System (ADS)

    Chandra, Malavika; Heidt, David; Simeone, Diane; McKenna, Barbara; Scheiman, James; Mycek, Mary-Ann

    2007-07-01

    The ability of multi-modal optical spectroscopy to detect signals from pancreatic tissue was demonstrated by studying human pancreatic cancer xenografts in mice and freshly excised human pancreatic tumor tissue. Measured optical spectra and fluorescence decays were correlated with tissue morphological and biochemical properties. The measured spectral features and decay times correlated well with expected pathological differences in normal, pancreatitis and adenocarcinoma tissue states. The observed differences between the fluorescence and reflectance properties of normal, pancreatitis and adenocarcinoma tissue indicate a possible application of multi-modal optical spectroscopy to differentiating between the three tissue classifications.

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

    PubMed

    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.

  19. Updated Overview of Infrared Spectroscopy Methods for Detecting Mycotoxins on Cereals (Corn, Wheat, and Barley)

    PubMed Central

    2018-01-01

    Each year, mycotoxins cause economic losses of several billion US dollars worldwide. Consequently, methods must be developed, for producers and cereal manufacturers, to detect these toxins and to comply with regulations. Chromatographic reference methods are time consuming and costly. Thus, alternative methods such as infrared spectroscopy are being increasingly developed to provide simple, rapid, and nondestructive methods to detect mycotoxins. This article reviews research conducted over the last eight years into the use of near-infrared and mid-infrared spectroscopy to monitor mycotoxins in corn, wheat, and barley. More specifically, we focus on the Fusarium species and on the main fusariotoxins of deoxynivalenol, zearalenone, and fumonisin B1 and B2. Quantification models are insufficiently precise to satisfy the legal requirements. Sorting models with cutoff levels are the most promising applications. PMID:29320435

  20. Updated Overview of Infrared Spectroscopy Methods for Detecting Mycotoxins on Cereals (Corn, Wheat, and Barley).

    PubMed

    Levasseur-Garcia, Cecile

    2018-01-10

    Each year, mycotoxins cause economic losses of several billion US dollars worldwide. Consequently, methods must be developed, for producers and cereal manufacturers, to detect these toxins and to comply with regulations. Chromatographic reference methods are time consuming and costly. Thus, alternative methods such as infrared spectroscopy are being increasingly developed to provide simple, rapid, and nondestructive methods to detect mycotoxins. This article reviews research conducted over the last eight years into the use of near-infrared and mid-infrared spectroscopy to monitor mycotoxins in corn, wheat, and barley. More specifically, we focus on the Fusarium species and on the main fusariotoxins of deoxynivalenol, zearalenone, and fumonisin B1 and B2. Quantification models are insufficiently precise to satisfy the legal requirements. Sorting models with cutoff levels are the most promising applications.