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Sample records for infrared spectroscopy analysis

  1. Advances in Mid-Infrared Spectroscopy for Chemical Analysis.

    PubMed

    Haas, Julian; Mizaikoff, Boris

    2016-06-12

    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. PMID:27070183

  2. 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.

  3. Infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Lopez, B. A.

    1984-11-01

    Infrared spectroscopic analysis is reviewed. Applications to chemical analysis of preimpregnated carbon fiber materials, including polystyrene spectra, epoxy resin analysis, mineral loads analysis, determination of epoxy groups and identification of spurious organic materials are discussed. The advantages of the method for quality control are pointed out.

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

    NASA Astrophysics Data System (ADS)

    Linker, R.; Shaviv, A.

    2009-04-01

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

  5. Discrimination and Content Analysis of Fritillaria Using Near Infrared Spectroscopy

    PubMed Central

    Meng, Yu; Wang, Shisheng; Cai, Rui; Jiang, Bohai; Zhao, Weijie

    2015-01-01

    Fritillaria is a traditional Chinese herbal medicine which can be used to moisten the lungs. The objective of this study is to develop simple, accurate, and solvent-free methods to discriminate and quantify Fritillaria herbs from seven different origins. Near infrared spectroscopy (NIRS) methods are established for the rapid discrimination of seven different Fritillaria samples and quantitative analysis of their total alkaloids. The scaling to first range method and the partial least square (PLS) method are used for the establishment of qualitative and quantitative analysis models. As a result of evaluation for the qualitative NIR model, the selectivity values between groups are always above 2, and the mistaken judgment rate of fifteen samples in prediction sets was zero. This means that the NIR model can be used to distinguish different species of Fritillaria herbs. The established quantitative NIR model can accurately predict the content of total alkaloids from Fritillaria samples. PMID:25789196

  6. Gas emission analysis based on Fourier transformed infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Shu, Xiaowen; Zhang, Xiaofu; Lian, Xu; Jin, Hui

    2014-12-01

    Solar occultation flux (SOF), a new optical technology to detect the gas based on the traditional Fourier transformed infrared spectroscopy (FTIR) developed quickly recently. In this paper, the system and the data analysis is investigated. First a multilayer transmission model of solar radiation is simulated. Then the retrieval process is illustrated. In the proceeding of the data analysis, the Levenberg-Marquardt non-linear square fitting is used to obtain the gas column concentration and the related emission ratio. After the theory certification, the built up system is conducted in a fertilizer plant in Hefei city .The results show SOF is available in the practice and the retrieved gas column concentration can give important information about the pollution emission and dispersion

  7. Aerosol collection and analysis using diffuse reflectance infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Samuels, Alan C.; Wong, Diane M.; Meyer, Gerald J.; Roelant, Geoffrey J.; Williams, Barry R.; Miles, Ronald W., Jr.; Manning, Christopher J.

    2004-08-01

    Infrared spectroscopy is routinely employed for the identification of organic molecules and, more recently, for the classification of biological materials. We have developed a sample collection method that facilitates infrared analysis of airborne particulates using a diffuse reflectance (DR) technique. Efforts are underway to extend the method to include simultaneous analysis of vapor phase organics by using adsorbent substrates compatible with the DR technique. This series of laboratory results provides proof-of-principle for both the sample collection and data collection processes. Signal processing of the DR spectra is shown to provide rapid qualitative identification of representative aerosol materials, including particulate matter commonly found in the environment. We compare the results for such materials as bacterial spores, pollens and molds, clays and dusts, smoke and soot. Background correction analysis is shown to be useful for differentiation and identification of these constituents. Issues relating to complex mixtures of environmental samples under highly variable conditions are considered. Instrumentation development and materials research are now underway with the aim of constructing a compact sampling system for near real-time monitoring of aerosol and organic pollutants. A miniature, tilt-compensated Fourier transform spectrometer will provide spectroscopic interrogation. A series of advanced digital signal processing methods are also under development to enhance the sensor package. The approach will be useful for industrial applications, chemical and biological agent detection, and environmental monitoring for chemical vapors, hazardous air pollutants, and allergens.

  8. Potential of Raman and Infrared Spectroscopy for Plant Analysis

    NASA Astrophysics Data System (ADS)

    Schulz, H.

    2008-11-01

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

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

    SciTech Connect

    Phillips, Mark C.; Bernacki, Bruce E.

    2015-03-11

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

  10. Multianalyte serum analysis using mid-infrared spectroscopy.

    PubMed

    Shaw, R A; Kotowich, S; Leroux, M; Mantsch, H H

    1998-09-01

    This study assesses the potential for using mid-infrared (mid-IR) spectroscopy of dried serum films as the basis for the simultaneous quantitation of eight serum analytes: total protein, albumin, triglycerides, cholesterol, glucose, urea, creatinine and uric acid. Infrared transmission spectra were acquired for 300 serum samples, each analysed independently using accepted reference clinical chemical methods. Quantitation methods were based upon the infrared spectra and reference analyses for 200 specimens, and the models validated using the remaining 100 samples. Standard errors in the IR-predicted analyte levels (Sy/x) were 2.8 g/L (total protein), 2.2 g/L (albumin), 0.23 mmol/L (triglycerides), 0.28 mmol/L (cholesterol), 0.41 mmol/L (glucose) and 1.1 mmol/L for urea, with correlation coefficients (IR vs reference analyses) of 0.95 or better. The IR method emerged to be less suited for creatinine (Sy/x = mumol/L) and uric acid (Sy/x = 140 mumol/L) due to the relatively low concentrations typical of these analytes. PMID:9768328

  11. Chemical analysis of surgical smoke by infrared laser spectroscopy

    NASA Astrophysics Data System (ADS)

    Gianella, Michele; Sigrist, Markus W.

    2012-11-01

    The chemical composition of surgical smoke, a gaseous by-product of some surgical devices—lasers, drills, vessel sealing devices—is of great interest due to the many toxic components that have been found to date. For the first time, surgical smoke samples collected during routine keyhole surgery were analyzed with infrared laser spectroscopy. Traces (ppm range) of methane, ethane, ethylene, carbon monoxide and sevoflurane were detected in the samples which consisted mostly of carbon dioxide and water vapor. Except for the anaesthetic sevoflurane, none of the compounds were present at dangerous concentrations. Negative effects on the health of operation room personnel can be excluded for many toxic compounds found in earlier studies, since their concentrations are below recommended exposure limits.

  12. 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 .

  13. Near Infrared Spectroscopy

    NASA Astrophysics Data System (ADS)

    Jha, Shyam N.

    The discovery of near-infrared energy is ascribed to Herschel in the nineteenth century; the first industrial application however began in the 1950s. Initially near infrared spectroscopy (NIRS) was used only as an add-on unit to other optical devices, that used other wavelengths such as ultraviolet (UV), visible (Vis), or mid-infrared (MIR) spectrometers. In the 1980s, a single unit, stand-alone NIRS system was made available, but the application of NIRS was focused more on chemical analysis. With the introduction of light-fibre optics in the mid 1980s and the monochromator-detector developments in early 1990s, NIRS became a more powerful tool for scientific research. This optical method can be used in a number of fields of science including physics, physiology, medicine and food.

  14. Infrared spectroscopy with visible light

    NASA Astrophysics Data System (ADS)

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

    2016-02-01

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

  15. [Infrared spectroscopy analysis of SF6 using multiscale weighted principal component analysis].

    PubMed

    Peng, Xi; Wang, Xian-Pei; Huang, Yun-Guang

    2012-06-01

    Infrared spectroscopy analysis of SF6 and its derivative is an important method for operating state assessment and fault diagnosis of the gas insulated switchgear (GIS). Traditional methods are complicated and inefficient, and the results can vary with different subjects. In the present work, the feature extraction methods in machine learning are recommended to solve such diagnosis problem, and a multiscale weighted principal component analysis method is proposed. The proposed method combines the advantage of standard principal component analysis and multiscale decomposition to maximize the feature information in different scales, and modifies the importance of the eigenvectors in classification. The classification performance of the proposed method was demonstrated to be 3 to 4 times better than that of the standard PCA for the infrared spectra of SF6 and its derivative provided by Guangxi Research Institute of Electric Power. PMID:22870634

  16. [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. PMID:21595211

  17. Differentiation of motor oils by infrared spectroscopy and elemental analysis for criminalistic purposes

    NASA Astrophysics Data System (ADS)

    Zi ęba-Palus, Janina; Kościelniak, Paweł

    1999-05-01

    Sixteen kinds of mineral, synthetic and semisynthetic motor oils were examined by the FTIR, XRF and AAS methods. It was found that infrared spectroscopy supported by the quantitative elemental analysis provides information on the additives and can be recommended in most cases for differentiation between various oil samples for criminalistic purposes.

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

    NASA Astrophysics Data System (ADS)

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

    2016-01-01

    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.

  19. Quantitative analysis of peanut oil content in ternary blended edible oil using near infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Chen, Huacai; Liu, Fuli; Wang, Zhilan; Jin, Shangzhong

    2008-03-01

    Calibration models of quantitative analysis of peanut oil content in ternary blended edible oil by near infrared spectroscopy were built using partial least square (PLS) regression. A total of 92 samples blended with three kinds of pure oil in different proportion (V/V) were prepared. Near infrared diffuse reflectance spectra of the samples were collected over 4 000 cm -1-10 000 cm -1 spectral region with a FT-NIR spectrometer. A calibration model of prediction to the peanut oil content was established with PLS using the original spectra and validated with leave-one-out cross validation method. The correlation coefficient and the RMSEC of the model were 0.9926 and 2.91%, respectively. The result showed that near infrared spectroscopy could be an ideal tool for fast determination to the peanut oil content in blended edible oil.

  20. 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.

  1. Headspace analysis gas-phase infrared spectroscopy: a study of xanthate decomposition on mineral surfaces

    NASA Astrophysics Data System (ADS)

    Vreugdenhil, Andrew J.; Brienne, Stephane H. R.; Markwell, Ross D.; Butler, Ian S.; Finch, James A.

    1997-03-01

    The O-ethyldithiocarbonate (ethyl xanthate, CH 3CH 2OCS -2) anion is a widely used reagent in mineral processing for the separation of sulphide minerals by froth flotation. Ethyl xanthate interacts with mineral powders to produce a hydrophobic layer on the mineral surface. A novel infrared technique, headspace analysis gas-phase infrared spectroscopy (HAGIS) has been used to study the in situ thermal decomposition products of ethyl xanthate on mineral surfaces. These products include CS 2, COS, CO 2, CH 4, SO 2, and higher molecular weight alkyl-containing species. Decomposition pathways have been proposed with some information determined from 2H- and 13C-isotope labelling experiments.

  2. Chemical structure of wood charcoal by infrared spectroscopy and multivariate analysis.

    PubMed

    Labbé, Nicole; Harper, David; Rials, Timothy; Elder, Thomas

    2006-05-17

    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 multivariate models of charcoal were able to distinguish between species and wood thermal treatments, revealing that the characteristics of the wood charcoal depend not only on the wood species, but also on the carbonization temperature. This work demonstrates the potential of mid infrared spectroscopy in the whiskey industry, from the identification and classification of the wood species for the mellowing process to the chemical characterization of the barrels after the toasting and charring process. PMID:19127715

  3. 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. PMID:16229628

  4. Characterising the CI and CI-like carbonaceous chondrites using thermogravimetric analysis and infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    King, Ashley J.; Solomon, Jake R.; Schofield, Paul F.; Russell, Sara S.

    2015-12-01

    The CI and CI-like chondrites provide a record of aqueous alteration in the early solar system. However, the CI-like chondrites differ in having also experienced a late stage period of thermal metamorphism. In order to constrain the nature and extent of the aqueous and thermal alteration, we have investigated the bulk mineralogy and abundance of H2O in the CI and CI-like chondrites using thermogravimetric analysis and infrared spectroscopy.

  5. Near-infrared spectroscopy (NIRS) analysis of major components of milk and the development of analysis instrument

    NASA Astrophysics Data System (ADS)

    Liu, Jingwei; Ji, Zhongpeng; Tian, Mi

    2014-11-01

    In this study, we introduce a new spectroscopy analysis instrument, along with applied research based on the near-infrared spectroscopy (NIRS) of the major components of milk. Firstly, we analyzed and compared the characteristics of existing near-infrared spectrometers. Then, according to the major component spectra of milk, the spectral range, spectral resolution, and other parameters of the analysis instrument were determined, followed by the construction of a spectroscopy-analysis instrument based on acousto-optic tunable filters (AOTFs). Secondly, on the basis of application requirements, we obtained spectral information from a variety of test samples. Finally, qualitative and quantitative testing of the major components of the milk samples was carried out via typical analysis methods and a mathematical model of NIRS. Thus, this study provides a technical reference for the development of spectroscopy instruments and their applied research.

  6. Fourier transform infrared spectroscopy quantitative analysis of SF6 partial discharge decomposition components.

    PubMed

    Zhang, Xiaoxing; Liu, Heng; Ren, Jiangbo; Li, Jian; Li, Xin

    2015-02-01

    Gas-insulated switchgear (GIS) internal SF6 gas produces specific decomposition components under partial discharge (PD). By detecting these characteristic decomposition components, such information as the type and level of GIS internal insulation deterioration can be obtained effectively, and the status of GIS internal insulation can be evaluated. SF6 was selected as the background gas for Fourier transform infrared spectroscopy (FTIR) detection in this study. SOF2, SO2F2, SO2, and CO were selected as the characteristic decomposition components for system analysis. The standard infrared absorption spectroscopy of the four characteristic components was measured, the optimal absorption peaks were recorded and the corresponding absorption coefficient was calculated. Quantitative detection experiments on the four characteristic components were conducted. The volume fraction variation trend of four characteristic components at different PD time were analyzed. And under five different PD quantity, the quantitative relationships among gas production rate, PD time, and PD quantity were studied. PMID:25459612

  7. Fourier transform infrared spectroscopy quantitative analysis of SF6 partial discharge decomposition components

    NASA Astrophysics Data System (ADS)

    Zhang, Xiaoxing; Liu, Heng; Ren, Jiangbo; Li, Jian; Li, Xin

    2015-02-01

    Gas-insulated switchgear (GIS) internal SF6 gas produces specific decomposition components under partial discharge (PD). By detecting these characteristic decomposition components, such information as the type and level of GIS internal insulation deterioration can be obtained effectively, and the status of GIS internal insulation can be evaluated. SF6 was selected as the background gas for Fourier transform infrared spectroscopy (FTIR) detection in this study. SOF2, SO2F2, SO2, and CO were selected as the characteristic decomposition components for system analysis. The standard infrared absorption spectroscopy of the four characteristic components was measured, the optimal absorption peaks were recorded and the corresponding absorption coefficient was calculated. Quantitative detection experiments on the four characteristic components were conducted. The volume fraction variation trend of four characteristic components at different PD time were analyzed. And under five different PD quantity, the quantitative relationships among gas production rate, PD time, and PD quantity were studied.

  8. [Clustering analysis applied to near-infrared spectroscopy analysis of Chinese traditional medicine].

    PubMed

    Liu, Mu-qing; Zhou, De-cheng; Xu, Xin-yuan; Sun, Yao-jie; Zhou, Xiao-li; Han, Lei

    2007-10-01

    The present article discusses the clustering analysis used in the near-infrared (NIR) spectroscopy analysis of Chinese traditional medicines, which provides a new method for the classification of Chinese traditional medicines. Samples selected purposely in the authors' research to measure their absorption spectra in seconds by a multi-channel NIR spectrometer developed in the authors' lab were safrole, eucalypt oil, laurel oil, turpentine, clove oil and three samples of costmary oil from different suppliers. The spectra in the range of 0.70-1.7 microm were measured with air as background and the results indicated that they are quite distinct. Qualitative mathematical model was set up and cluster analysis based on the spectra was carried out through different clustering methods for optimization, and came out the cluster correlation coefficient of 0.9742 in the authors' research. This indicated that cluster analysis of the group of samples is practicable. Also it is reasonable to get the result that the calculated classification of 8 samples was quite accorded with their characteristics, especially the three samples of costmary oil were in the closest classification of the clustering analysis. PMID:18306778

  9. Near- Versus Mid-Infrared Spectroscopy for Soil Analysis Emphasizing Carbon and Laboratory Versus On-Site Analysis: Where Are We And What Needs To Be Done?

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Over several decades, near-infrared reflectance spectroscopy has been shown to be extremely versatile for the rapid analysis of many agricultural materials including forages, foods and grains. More recently, mid-infrared and near-infrared diffuse reflectance spectroscopy (mid-IR and NIRS, respectiv...

  10. Dissolved Gas-in-Oil Analysis in Transformers Based on Near-Infrared Photoacoustic Spectroscopy

    NASA Astrophysics Data System (ADS)

    Mao, Xuefeng; Zhou, Xinlei; Zhai, Liang; Yu, Qingxu

    2015-06-01

    This paper investigates an application of near-infrared photoacoustic spectroscopy (PAS) to analyze the dissolved gas-in-oil of a transformer. A near-infrared tunable fiber laser-based PAS system has been developed. Using this system, the gas detection limits (signal-to-noise ratio = 1) of 4 ppb at 1531.59 nm for , 39 ppm at 1565.98 nm for CO, and 34 ppm at 1572.34 are reached. In addition, the fault gas () is produced by a transformer spatial discharge simulation system, and the productivity of the gas is measured quantitatively. The experiment demonstrates the near-infrared PAS system is able to be applied to the dissolved gas analysis of a transformer.

  11. Quantitative analysis of sulfathiazole polymorphs in ternary mixtures by attenuated total reflectance infrared, near-infrared and Raman spectroscopy.

    PubMed

    Hu, Yun; Erxleben, Andrea; Ryder, Alan G; McArdle, Patrick

    2010-11-01

    The simultaneous quantitative analysis of sulfathiazole polymorphs (forms I, III and V) in ternary mixtures by attenuated total reflectance-infrared (ATR-IR), near-infrared (NIR) and Raman spectroscopy combined with multivariate analysis is reported. To reduce the effect of systematic variations, four different data pre-processing methods; multiplicative scatter correction (MSC), standard normal variate (SNV), first and second derivatives, were applied and their performance was evaluated using their prediction errors. It was possible to derive a reliable calibration model for the three polymorphic forms, in powder ternary mixtures, using a partial least squares (PLS) algorithm with SNV pre-processing, which predicted the concentration of polymorphs I, III and V. Root mean square errors of prediction (RMSEP) for ATR-IR spectra were 5.0%, 5.1% and 4.5% for polymorphs I, III and V, respectively, while NIR spectra had a RMSEP of 2.0%, 2.9%, and 2.8% and Raman spectra had a RMSEP of 3.5%, 4.1%, and 3.6% for polymorphs I, III and V, respectively. NIR spectroscopy exhibits the smallest analytical error, higher accuracy and robustness. When these advantages are combined with the greater convenience of NIR's "in glass bottle" sampling method both ATR-IR and Raman methods appear less attractive. PMID:20605386

  12. APPLICATION OF MATRIX ISOLATION INFRARED SPECTROSCOPY TO ANALYSIS FOR POLYNUCLEAR AROMATIC HYDROCARBONS IN ENVIRONMENTAL SAMPLES

    EPA Science Inventory

    Gas chromatography combined with matrix isolation infrared spectroscopy (GC/MI-IR) enables identification and quantification of components of complex mixtures by infrared spectroscopy at levels of a few nanograms. These levels are several orders of magnitude lower than those achi...

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

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

  14. Near- versus Mid-Infrared Spectroscopy for On-Site Analysis of Soil C

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Research has demonstrated that for the determination of soil C, diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) is often more accurate and produces more robust calibrations than near-infrared reflectance spectroscopy (NIRS) when analyzing ground, dry soils under laboratory condi...

  15. Near-infrared spectroscopy and hyperspectral imaging: non-destructive analysis of biological materials.

    PubMed

    Manley, Marena

    2014-12-21

    Near-infrared (NIR) spectroscopy has come of age and is now prominent among major analytical technologies after the NIR region was discovered in 1800, revived and developed in the early 1950s and put into practice in the 1970s. Since its first use in the cereal industry, it has become the quality control method of choice for many more applications due to the advancement in instrumentation, computing power and multivariate data analysis. NIR spectroscopy is also increasingly used during basic research performed to better understand complex biological systems, e.g. by means of studying characteristic water absorption bands. The shorter NIR wavelengths (800-2500 nm), compared to those in the mid-infrared (MIR) range (2500-15 000 nm) enable increased penetration depth and subsequent non-destructive, non-invasive, chemical-free, rapid analysis possibilities for a wide range of biological materials. A disadvantage of NIR spectroscopy is its reliance on reference methods and model development using chemometrics. NIR measurements and predictions are, however, considered more reproducible than the usually more accurate and precise reference methods. The advantages of NIR spectroscopy contribute to it now often being favoured over other spectroscopic (colourimetry and MIR) and analytical methods, using chemicals and producing chemical waste, such as gas chromatography (GC) and high performance liquid chromatography (HPLC). This tutorial review intends to provide a brief overview of the basic theoretical principles and most investigated applications of NIR spectroscopy. In addition, it considers the recent development, principles and applications of NIR hyperspectral imaging. NIR hyperspectral imaging provides NIR spectral data as a set of images, each representing a narrow wavelength range or spectral band. The advantage compared to NIR spectroscopy is that, due to the additional spatial dimension provided by this technology, the images can be analysed and visualised as

  16. Diamond cell Fourier transform infrared spectroscopy transmittance analysis of black toners on questioned documents.

    PubMed

    Assis, A C Almeida; Barbosa, M F; Nabais, J M Valente; Custódio, A F; Tropecelo, P

    2012-01-10

    This paper describes the use of a diamond cell Fourier transform infrared (FTIR) spectroscopy methodology for the analysis of black toners commercialised in Portugal. A total of one hundred and thirty-eight samples from eighteen manufacturers were analysed in transmittance mode through a diamond cell. This methodology was considered to be non-destructive as it allows the forensic analysis of the questioned documents while preserving their integrity. The questioned documents' substrate (paper sheets) has no influence on the final result. This technique shows high repeatability and intermediate precision. Spectra were organized in twenty distinct groups based on their main chemical characteristics and relative peak intensity; and a black toner infrared spectral library was developed. Spectral matches between forty-five blind samples and the database resulted in a 100% positive identification to the correct group. PMID:21831548

  17. Fourier transform-infrared spectroscopy and Gas chromatography-mass spectroscopy: Reliable techniques for analysis of Parthenium mediated vermicompost

    NASA Astrophysics Data System (ADS)

    Rajiv, P.; Rajeshwari, Sivaraj; Venckatesh, Rajendran

    2013-12-01

    Fourier transform infrared spectroscopy (FT-IR) and Gas chromatography-mass spectroscopy have been carried out to investigate the chemical composition of Parthenium mediated vermicompost. Four different concentrations of Parthenium and cow dung mixtures were vermicomposted using the earthworms (Eudrilus eugeniae). FT-IR spectra reveal the absence of Parthenin toxin (sesquiterpene lactone) and phenols in vermicompost which was obtained from high concentration of cow dung mixed treatments. GC-MS analysis shows no phenolic compounds and predominant level of intermediate metabolites such as 4,8,12,16-Tetramethylheptadecan-4-olide (7.61%), 2-Pentadecanone, 6,10,14-trimethyl- (5.29%) and Methyl 16-methyl-heptadecanoate (4.69%) during the vermicomposting process. Spectral results indicated that Parthenin toxin and phenols can be eradicated via vermicomposting if mixed with appropriate quantity of cow dung.

  18. Fourier transform-infrared spectroscopy and Gas chromatography-mass spectroscopy: reliable techniques for analysis of Parthenium mediated vermicompost.

    PubMed

    Rajiv, P; Rajeshwari, Sivaraj; Venckatesh, Rajendran

    2013-12-01

    Fourier transform infrared spectroscopy (FT-IR) and Gas chromatography-mass spectroscopy have been carried out to investigate the chemical composition of Parthenium mediated vermicompost. Four different concentrations of Parthenium and cow dung mixtures were vermicomposted using the earthworms (Eudrilus eugeniae). FT-IR spectra reveal the absence of Parthenin toxin (sesquiterpene lactone) and phenols in vermicompost which was obtained from high concentration of cow dung mixed treatments. GC-MS analysis shows no phenolic compounds and predominant level of intermediate metabolites such as 4,8,12,16-Tetramethylheptadecan-4-olide (7.61%), 2-Pentadecanone, 6,10,14-trimethyl- (5.29%) and Methyl 16-methyl-heptadecanoate (4.69%) during the vermicomposting process. Spectral results indicated that Parthenin toxin and phenols can be eradicated via vermicomposting if mixed with appropriate quantity of cow dung. PMID:23998948

  19. Structure analysis of aromatic medicines containing nitrogen using near-infrared spectroscopy and generalized two-dimensional correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Liu, Hao; Gao, Hongbin; Qu, Lingbo; Huang, Yanping; Xiang, Bingren

    2008-12-01

    Four aromatic medicines (acetaminophen; niacinamide; p-aminophenol; nicotinic acid) containing nitrogen were investigated by FT-NIR (Fourier transform near-infrared) spectroscopy and generalized two-dimensional (2D) correlation spectroscopy. The FT-NIR spectra were measured over a temperature range of 30-130 °C. By combining near-infrared spectroscopy, generalized 2D correlation spectroscopy and references, the molecular structures (especially the hydrogen bond related with nitrogen) were analyzed and the NIR band assignments were performed. The results will be helpful to the understanding of aromatic medicines containing nitrogen and the utility of these substances.

  20. An Introductory Infrared Spectroscopy Experiment.

    ERIC Educational Resources Information Center

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

    1995-01-01

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

  1. FC-NIRS: A Functional Connectivity Analysis Tool for Near-Infrared Spectroscopy Data

    PubMed Central

    Xu, Jingping; Liu, Xiangyu; Zhang, Jinrui; Li, Zhen; Wang, Xindi; Fang, Fang; Niu, Haijing

    2015-01-01

    Functional near-infrared spectroscopy (fNIRS), a promising noninvasive imaging technique, has recently become an increasingly popular tool in resting-state brain functional connectivity (FC) studies. However, the corresponding software packages for FC analysis are still lacking. To facilitate fNIRS-based human functional connectome studies, we developed a MATLAB software package called “functional connectivity analysis tool for near-infrared spectroscopy data” (FC-NIRS). This package includes the main functions of fNIRS data preprocessing, quality control, FC calculation, and network analysis. Because this software has a friendly graphical user interface (GUI), FC-NIRS allows researchers to perform data analysis in an easy, flexible, and quick way. Furthermore, FC-NIRS can accomplish batch processing during data processing and analysis, thereby greatly reducing the time cost of addressing a large number of datasets. Extensive experimental results using real human brain imaging confirm the viability of the toolbox. This novel toolbox is expected to substantially facilitate fNIRS-data-based human functional connectome studies. PMID:26539473

  2. Transient infrared emission spectroscopy

    SciTech Connect

    Jones, R.W.; McClelland, J.F.

    1989-04-01

    Transient infrared emission spectroscopy (TIRES) is a new method that produces analytically useful emission spectra from optically thick, solid samples by greatly reducing self-absorption of emitted radiation. The method reduces self-absorption by creating a thin, short-lived, heated layer at the sample surface and collecting the transient emission from this layer. The technique requires no sample preparation and may be applied to both moving and stationary samples. The single-ended, noncontact TIRES measurement geometry is ideal for on-line and other remote-sensing applications. TIRES spectra acquired via a Fourier transform infrared spectrometer on moving samples of coal, plastic, and paint are presented and compared to photoacoustic absorption spectra of these materials. The TIRES and photoacoustic results are in close agreement as predicted by Kirchhoff's law.

  3. Rapid analysis of polysaccharides contents in Glycyrrhiza by near infrared spectroscopy and chemometrics.

    PubMed

    Zhang, Ci-Hai; Yun, Yong-Huan; Fan, Wei; Liang, Yi-Zeng; Yu, Yue; Tang, Wen-Xian

    2015-08-01

    A method for quantitative analysis of the polysaccharides contents in Glycyrrhiza was developed based on near infrared (NIR) spectroscopy, and by adopting the phenol-sulphuric acid method as the reference method. This is the first time to use this method for predicting polysaccharides contents in Glycyrrhiza. To improve the predictive ability (or robustness) of the model, the competitive adaptive reweighted sampling (CARS) mathematical strategy was used for selecting relevance wavelengths. By using the restricted relevance wavelengths, the PLS model was more efficient and parsimonious. The coefficient of determination of prediction (Rp(2)) and the root mean square error of prediction (RMSEP) of the obtained optimum models were 0.9119 and 0.4350 for polysaccharides. The selected relevance wavelengths were also interpreted. It proved that all the wavelengths selected by CARS were related to functional groups of polysaccharide. The overall results show that NIR spectroscopy combined with chemometrics can be efficiently utilised for analysis of polysaccharides contents in Glycyrrhiza. PMID:26093314

  4. Quantitative analysis of (styrene/acrylonitrile/methyl methacrylate) co-polymer systems by infrared resonance spectroscopy

    NASA Astrophysics Data System (ADS)

    Jalbout, Abraham F.; Jiang, Tao; Fengqi, Liu; Ding, C.; Darwish, Abdalla M.

    2002-02-01

    A detailed careful analysis of the infrared resonance (IR) spectra of polystyrene (PSt), polymethyl methacrylate (PMMA), polyacrylonitrile (PAN) and their co-mixtures were performed. Through this study the absorption peak area to weight ratios as well as working curves were obtained to test for their reliability as well as their suitability. Satisfactory results were achieved and these working curves were then used to measure the polymerized components of binary and ternary co-polymers. By investigating the acquired data we conclude that the monomer preferential polymeric sequence is St>MMA>AN. A quantitative method to measure P (St/AN/MMA) concentrations by IR spectroscopy is proposed in this work.

  5. Discriminant analysis of milk adulteration based on near-infrared spectroscopy and pattern recognition

    NASA Astrophysics Data System (ADS)

    Liu, Rong; Lv, Guorong; He, Bin; Xu, Kexin

    2011-03-01

    Since the beginning of the 21st century, the issue of food safety is becoming a global concern. It is very important to develop a rapid, cost-effective, and widely available method for food adulteration detection. In this paper, near-infrared spectroscopy techniques and pattern recognition were applied to study the qualitative discriminant analysis method. The samples were prepared and adulterated with one of the three adulterants, urea, glucose and melamine with different concentrations. First, the spectral characteristics of milk and adulterant samples were analyzed. Then, pattern recognition methods were used for qualitative discriminant analysis of milk adulteration. Soft independent modeling of class analogy and partial least squares discriminant analysis (PLSDA) were used to construct discriminant models, respectively. Furthermore, the optimization method of the model was studied. The best spectral pretreatment methods and the optimal band were determined. In the optimal conditions, PLSDA models were constructed respectively for each type of adulterated sample sets (urea, melamine and glucose) and all the three types of adulterated sample sets. Results showed that, the discrimination accuracy of model achieved 93.2% in the classification of different adulterated and unadulterated milk samples. Thus, it can be concluded that near-infrared spectroscopy and PLSDA can be used to identify whether the milk has been adulterated or not and the type of adulterant used.

  6. Fourier-Transform Infrared Spectroscopy Analysis of Modified Cotton Trash Extracts

    Technology Transfer Automated Retrieval System (TEKTRAN)

    In a previous study, Fourier transform infrared spectroscopy (FTIR) was utilized in identifying different types of botanical cotton trash as each was subjected to simulations of ginning and textile processing. Changes in the infrared spectra that occurred after heat treatment indicated that the nee...

  7. Identification of Bacterial Spores using Statistical Analysis of Fourier Transform Infrared Photoacoustic Spectroscopy Data

    SciTech Connect

    Thompson, Sandra E.; Foster, Nancy S.; Johnson, Timothy J.; Valentine, Nancy B.; Amonette, James E.

    2003-08-28

    Fourier Transform Infrared Photoacoustic Spectroscopy (FTIR-PAS) has been applied for the first time to the identification and speciation of bacterial spores. With minimal preparation the spores were deposited into the photoacoustic sample cup and their spectra recorded. A total of 40 different samples of 5 different strains of Bacillus spores were analyzed: Bacillus subtilis ATCC 49760, Bacillus atrophaeus ATCC 49337, Bacillus subtilis 6051, Bacillus thuringiensis ssp. kurstaki, and Bacillus globigii Dugway. The statistical methods used included principal-component analysis (PCA), classification and regression trees (CART), and Mahalanobis-distance calculations. Internal cross-validation studies successfully classify the spores according to their bacterial strain in 38 of 40 cases (95%) and 36 of 40 (90%) in cross-validation. Analysis of fifteen blind samples, which included library and other spores, and nonbacterial materials, resulted in correct strain classification the blind samples that were members of the library and correct rejection of the nonbacterial samples.

  8. ATR and transmission analysis of pigments by means of far infrared spectroscopy.

    PubMed

    Kendix, Elsebeth L; Prati, Silvia; Joseph, Edith; Sciutto, Giorgia; Mazzeo, Rocco

    2009-06-01

    In the field of FTIR spectroscopy, the far infrared (FIR) spectral region has been so far less investigated than the mid-infrared (MIR), even though it presents great advantages in the characterization of those inorganic compounds, which are inactive in the MIR, such as some art pigments, corrosion products, etc. Furthermore, FIR spectroscopy is complementary to Raman spectroscopy if the fluorescence effects caused by the latter analytical technique are considered. In this paper, ATR in the FIR region is proposed as an alternative method to transmission for the analyses of pigments. This methodology was selected in order to reduce the sample amount needed for analysis, which is a must when examining cultural heritage materials. A selection of pigments have been analyzed in both ATR and transmission mode, and the resulting spectra were compared with each other. To better perform this comparison, an evaluation of the possible effect induced by the thermal treatment needed for the preparation of the polyethylene pellets on the transmission spectra of the samples has been carried out. Therefore, pigments have been analyzed in ATR mode before and after heating them at the same temperature employed for the polyethylene pellet preparation. The results showed that while the heating treatment causes only small changes in the intensity of some bands, the ATR spectra were characterized by differences in both intensity and band shifts towards lower frequencies if compared with those recorded in transmission mode. All pigments' transmission and ATR spectra are presented and discussed, and the ATR method was validated on a real case study. PMID:19266186

  9. Advances in Fourier transform infrared spectroscopy of natural glasses: From sample preparation to data analysis

    NASA Astrophysics Data System (ADS)

    von Aulock, F. W.; Kennedy, B. M.; Schipper, C. I.; Castro, J. M.; Martin, D. E.; Oze, C.; Watkins, J. M.; Wallace, P. J.; Puskar, L.; Bégué, F.; Nichols, A. R. L.; Tuffen, H.

    2014-10-01

    Fourier transform infrared spectroscopy (FTIR) is an analytical technique utilized to measure the concentrations of H and C species in volcanic glasses. Water and CO2 are the most abundant volatile species in volcanic systems. Water is present in magmas in higher concentrations than CO2 and is also more soluble at lower pressures, and, therefore it is the dominant volatile forming bubbles during volcanic eruptions. Dissolved water affects both phase equilibria and melt physical properties such as density and viscosity, therefore, water is important for understanding magmatic processes. Additionally, quantitative measurements of different volatile species using FTIR can be achieved at high spatial resolution. Recent developments in analytical equipment such as synchrotron light sources and the development of focal plane array (FPA) detectors allow higher resolution measurements and the acquisition of concentration maps. These new capabilities are being used to characterize spatial gradients (or lack thereof) around bubbles and other textural features, which in turn lead to new insights into the behavior of volcanic feeder systems. Here, practical insights about sample preparation and analysis of the distribution and speciation of volatiles in volcanic glasses using FTIR spectroscopy are discussed. New advances in the field of FTIR analysis produce reliable data at high spatial resolution that can be used to produce datasets on the distribution, dissolution and diffusion of volatiles in volcanic materials.

  10. Determination of effective wavelengths for discrimination of fruit vinegars using near infrared spectroscopy and multivariate analysis.

    PubMed

    Liu, Fei; He, Yong; Wang, Li

    2008-05-12

    Near infrared (NIR) spectroscopy based on effective wavelengths (EWs) and chemometrics was proposed to discriminate the varieties of fruit vinegars including aloe, apple, lemon and peach vinegars. One hundred eighty samples (45 for each variety) were selected randomly for the calibration set, and 60 samples (15 for each variety) for the validation set, whereas 24 samples (6 for each variety) for the independent set. Partial least squares discriminant analysis (PLS-DA) and least squares-support vector machine (LS-SVM) were implemented for calibration models. Different input data matrices of LS-SVM were determined by latent variables (LVs) selected by explained variance, and EWs selected by x-loading weights, regression coefficients, modeling power and independent component analysis (ICA). Then the LS-SVM models were developed with a grid search technique and RBF kernel function. All LS-SVM models outperformed PLS-DA model, and the optimal LS-SVM model was achieved with EWs (4021, 4058, 4264, 4400, 4853, 5070 and 5273 cm(-1)) selected by regression coefficients. The determination coefficient (R(2)), RMSEP and total recognition ratio with cutoff value +/-0.1 in validation set were 1.000, 0.025 and 100%, respectively. The overall results indicted that the regression coefficients was an effective way for the selection of effective wavelengths. NIR spectroscopy combined with LS-SVM models had the capability to discriminate the varieties of fruit vinegars with high accuracy. PMID:18440358

  11. Biochemical analysis and quantification of hematopoietic stem cells by infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Zelig, Udi; Dror, Ziv; Iskovich, Svetlana; Zwielly, Amir; Ben-Harush, Miri; Nathan, Ilana; Mordechai, Shaul; Kapelushnik, Joseph

    2010-05-01

    Identification of hematopoietic stem cells (HSCs) in different stages of maturation is one of the major issues in stem cell research and bone marrow (BM) transplantation. Each stage of maturation of HSCs is characterized by a series of distinct glycoproteins present on the cell plasma membrane surface, named a cluster of differentiation (CD). Currently, complicated and expensive procedures based on CD expression are needed for identification and isolation of HSCs. This method is under dispute, since the correct markers' composition is not strictly clear, thus there is need for a better method for stem cell characterization. In the present study, Fourier transform infrared (FTIR) spectroscopy is employed as a novel optical method for identification and characterization of HSCs based on their entire biochemical features. FTIR spectral analysis of isolated mice HSCs reveals several spectral markers related to lipids, nucleic acids, and carbohydrates, which distinguish HSCs from BM cells. The unique ``open'' conformation of HSC DNA as identified by FTIR is exploited for HSCs quantification in the BM. The proposed method of FTIR spectroscopy for HSC identification and quantification can contribute to stem cell research and BM transplantation.

  12. Visible and near-infrared spectroscopy analysis of a polycyclic aromatic hydrocarbon in soils.

    PubMed

    Okparanma, Reuben N; Mouazen, Abdul M

    2013-01-01

    Visible and near-infrared (VisNIR) spectroscopy is becoming recognised by soil scientists as a rapid and cost-effective measurement method for hydrocarbons in petroleum-contaminated soils. This study investigated the potential application of VisNIR spectroscopy (350-2500 nm) for the prediction of phenanthrene, a polycyclic aromatic hydrocarbon (PAH), in soils. A total of 150 diesel-contaminated soil samples were used in the investigation. Partial least-squares (PLS) regression analysis with full cross-validation was used to develop models to predict the PAH compound. Results showed that the PAH compound was predicted well with residual prediction deviation of 2.0-2.32, root-mean-square error of prediction of 0.21-0.25 mg kg(-1), and coefficient of determination (r (2)) of 0.75-0.83. The mechanism of prediction was attributed to covariation of the PAH with clay and soil organic carbon. Overall, the results demonstrated that the methodology may be used for predicting phenanthrene in soils utilizing the interrelationship between clay and soil organic carbon. PMID:24453798

  13. Visible and Near-Infrared Spectroscopy Analysis of a Polycyclic Aromatic Hydrocarbon in Soils

    PubMed Central

    Okparanma, Reuben N.; Mouazen, Abdul M.

    2013-01-01

    Visible and near-infrared (VisNIR) spectroscopy is becoming recognised by soil scientists as a rapid and cost-effective measurement method for hydrocarbons in petroleum-contaminated soils. This study investigated the potential application of VisNIR spectroscopy (350–2500 nm) for the prediction of phenanthrene, a polycyclic aromatic hydrocarbon (PAH), in soils. A total of 150 diesel-contaminated soil samples were used in the investigation. Partial least-squares (PLS) regression analysis with full cross-validation was used to develop models to predict the PAH compound. Results showed that the PAH compound was predicted well with residual prediction deviation of 2.0–2.32, root-mean-square error of prediction of 0.21–0.25 mg kg−1, and coefficient of determination (r2) of 0.75–0.83. The mechanism of prediction was attributed to covariation of the PAH with clay and soil organic carbon. Overall, the results demonstrated that the methodology may be used for predicting phenanthrene in soils utilizing the interrelationship between clay and soil organic carbon. PMID:24453798

  14. Spectroscopic analysis of bladder cancer tissues using Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Al-Muslet, Nafie A.; Ali, Essam E.

    2012-03-01

    Bladder cancer is one of the most common cancers in Africa. It takes several days to reach a diagnosis using histological examinations of specimens obtained by endoscope, which increases the medical expense. Recently, spectroscopic analysis of bladder cancer tissues has received considerable attention as a diagnosis technique due to its sensitivity to biochemical variations in the samples. This study investigated the use of Fourier transform infrared (FTIR) spectroscopy to analyze a number of bladder cancer tissues. Twenty-two samples were collected from 11 patients diagnosed with bladder cancer from different hospitals without any pretreatment. From each patient two samples were collected, one normal and another cancerous. FTIR spectrometer was used to differentiate between normal and cancerous bladder tissues via changes in spectra of these samples. The investigations detected obvious changes in the bands of proteins (1650, 1550 cm-1), lipids (2925, 2850 cm-1), and nucleic acid (1080, 1236 cm-1). The results show that FTIR spectroscopy is promising as a rapid, accurate, nondestructive, and easy to use alternative method for identification and diagnosis of bladder cancer tissues.

  15. Analysis of pork adulteration in beef meatball using Fourier transform infrared (FTIR) spectroscopy.

    PubMed

    Rohman, A; Sismindari; Erwanto, Y; Che Man, Yaakob B

    2011-05-01

    Meatball is one of the favorite foods in Indonesia. The adulteration of pork in beef meatball is frequently occurring. This study was aimed to develop a fast and non destructive technique for the detection and quantification of pork in beef meatball using Fourier transform infrared (FTIR) spectroscopy and partial least square (PLS) calibration. The spectral bands associated with pork fat (PF), beef fat (BF), and their mixtures in meatball formulation were scanned, interpreted, and identified by relating them to those spectroscopically representative to pure PF and BF. For quantitative analysis, PLS regression was used to develop a calibration model at the selected fingerprint regions of 1200-1000 cm(-1). The equation obtained for the relationship between actual PF value and FTIR predicted values in PLS calibration model was y = 0.999x + 0.004, with coefficient of determination (R(2)) and root mean square error of calibration are 0.999 and 0.442, respectively. The PLS calibration model was subsequently used for the prediction of independent samples using laboratory made meatball samples containing the mixtures of BF and PF. Using 4 principal components, root mean square error of prediction is 0.742. The results showed that FTIR spectroscopy can be used for the detection and quantification of pork in beef meatball formulation for Halal verification purposes. PMID:21227596

  16. Quantitative analysis of cefalexin based on artificial neural networks combined with modified genetic algorithm using short near-infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Huan, Yanfu; Feng, Guodong; Wang, Bin; Ren, Yulin; Fei, Qiang

    2013-05-01

    In this paper, a novel chemometric method was developed for rapid, accurate, and quantitative analysis of cefalexin in samples. The experiments were carried out by using the short near-infrared spectroscopy coupled with artificial neural networks. In order to enhancing the predictive ability of artificial neural networks model, a modified genetic algorithm was used to select fixed number of wavelength.

  17. Analysis of Flavonoid in Medicinal Plant Extract Using Infrared Spectroscopy and Chemometrics

    PubMed Central

    Retnaningtyas, Yuni; Nuri; Lukman, Hilmia

    2016-01-01

    Infrared (IR) spectroscopy combined with chemometrics has been developed for simple analysis of flavonoid in the medicinal plant extract. Flavonoid was extracted from medicinal plant leaves by ultrasonication and maceration. IR spectra of selected medicinal plant extract were correlated with flavonoid content using chemometrics. The chemometric method used for calibration analysis was Partial Last Square (PLS) and the methods used for classification analysis were Linear Discriminant Analysis (LDA), Soft Independent Modelling of Class Analogies (SIMCA), and Support Vector Machines (SVM). In this study, the calibration of NIR model that showed best calibration with R2 and RMSEC value was 0.9916499 and 2.1521897, respectively, while the accuracy of all classification models (LDA, SIMCA, and SVM) was 100%. R2 and RMSEC of calibration of FTIR model were 0.8653689 and 8.8958149, respectively, while the accuracy of LDA, SIMCA, and SVM was 86.0%, 91.2%, and 77.3%, respectively. PLS and LDA of NIR models were further used to predict unknown flavonoid content in commercial samples. Using these models, the significance of flavonoid content that has been measured by NIR and UV-Vis spectrophotometry was evaluated with paired samples t-test. The flavonoid content that has been measured with both methods gave no significant difference. PMID:27529051

  18. Analysis of Flavonoid in Medicinal Plant Extract Using Infrared Spectroscopy and Chemometrics.

    PubMed

    Wulandari, Lestyo; Retnaningtyas, Yuni; Nuri; Lukman, Hilmia

    2016-01-01

    Infrared (IR) spectroscopy combined with chemometrics has been developed for simple analysis of flavonoid in the medicinal plant extract. Flavonoid was extracted from medicinal plant leaves by ultrasonication and maceration. IR spectra of selected medicinal plant extract were correlated with flavonoid content using chemometrics. The chemometric method used for calibration analysis was Partial Last Square (PLS) and the methods used for classification analysis were Linear Discriminant Analysis (LDA), Soft Independent Modelling of Class Analogies (SIMCA), and Support Vector Machines (SVM). In this study, the calibration of NIR model that showed best calibration with R (2) and RMSEC value was 0.9916499 and 2.1521897, respectively, while the accuracy of all classification models (LDA, SIMCA, and SVM) was 100%. R (2) and RMSEC of calibration of FTIR model were 0.8653689 and 8.8958149, respectively, while the accuracy of LDA, SIMCA, and SVM was 86.0%, 91.2%, and 77.3%, respectively. PLS and LDA of NIR models were further used to predict unknown flavonoid content in commercial samples. Using these models, the significance of flavonoid content that has been measured by NIR and UV-Vis spectrophotometry was evaluated with paired samples t-test. The flavonoid content that has been measured with both methods gave no significant difference. PMID:27529051

  19. [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. PMID:27400512

  20. Identification of residues by infrared spectroscopy

    SciTech Connect

    Barber, T.E.; Ayala, N.L.; Jin, Hong; Drumheller, C.T.

    1997-12-31

    Mid-infrared spectroscopy of surfaces can be a very powerful technique for the qualitative and quantitative analysis of surface residues. The goal of this work was to study the application of diffuse reflectance mid-infrared spectroscopy to the identification of pesticide, herbicide, and explosive residues on surfaces. A field portable diffuse reflectance spectrometer was used to collect the mid-infrared spectra of clean surfaces and contaminated surfaces. These spectra were used as calibration sets to develop automated data analysis to classify or to identify residues on samples. In this presentation, the instrumentation and data process algorithms will be discussed.

  1. Compositional analysis of protein content in milk with near infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Bi, Weihong; Yang, Xiaoli; Li, Chao; Liu, Haiying

    2006-02-01

    A fast analytical method was introduced based on near-infrared (NIR) technology in this paper. The protein content was measured in short order using the near-infrared transmission spectroscopy (1000-1700nm) of milk. There were several waves of milk's NIR spectroscopy selected. By correlating the spectrum data of the waves selected and the protein content in milk, a calibration model was established. The protein content could be measured by importing the spectrum data to the calibration model. In this model there were several parameters, which were the spectrum data of the waves selected. Then, the method how to select the waves best was introduced and the characteristic waves of milk were selected by utilizing genetic algorithm. A partial least squares (PLS) regression model between the spectroscopy and the protein content was presented for milk samples, and the predictive repeatability was also researched.

  2. Application of near infrared spectroscopy for rapid analysis of intermediates of Tanreqing injection.

    PubMed

    Li, Wenlong; Xing, Lihong; Fang, Limin; Wang, Jue; Qu, Haibin

    2010-11-01

    A method for rapid quantitative analysis of four kinds of Tanreqing injection intermediates was developed based on Fourier transform near infrared (FT-NIR) spectroscopy and partial least squares (PLS) algorithm. The NIR spectra of 120 samples were collected in transflective mode. The concentrations of chlorogenic acid, caffeic acid, luteoloside, baicalin, ursodesoxycholic acid (UDCA), and chenodeoxycholic acid (CDCA) were determined with the HPLC-DAD/ELSD as reference method. In the PLS calibration, the NIR spectra were pretreated with different methods and the number of PLS factors used in the model calibration was optimized by leave-one-out cross-validation. The performance of the final PLS models was evaluated according to the root mean square error of calibration (RMSEC), root mean square error of cross-validation (RMSECV), root mean square error of prediction (RMSEP), BIAS, standard error of prediction (SEP), and correlation coefficients (R). The R values in the prediction sets were all higher than 0.93, and the SEPs for the 6 compounds are 1.18, 6.02, 2.71, 155, 126, 30.0mg/l, respectively. The established models were used for the liquid preparation process analysis of Tanreqing injection in three batches, and a model updating method was proposed for the long-term usage of the established models. This work demonstrated that NIR spectroscopy is more rapid and convenient than the conventional methods to analyze the intermediates of Tanreqing injection, and the presented method is helpful to the implementation of process analytical technology (PAT) in pharmaceutical industry of Chinese Medicines Injections. PMID:20457503

  3. Cortical Signal Analysis and Advances in Functional Near-Infrared Spectroscopy Signal: A Review

    PubMed Central

    Kamran, Muhammad A.; Mannan, Malik M. Naeem; Jeong, Myung Yung

    2016-01-01

    Functional near-infrared spectroscopy (fNIRS) is a non-invasive neuroimaging modality that measures the concentration changes of oxy-hemoglobin (HbO) and de-oxy hemoglobin (HbR) at the same time. It is an emerging cortical imaging modality with a good temporal resolution that is acceptable for brain-computer interface applications. Researchers have developed several methods in last two decades to extract the neuronal activation related waveform from the observed fNIRS time series. But still there is no standard method for analysis of fNIRS data. This article presents a brief review of existing methodologies to model and analyze the activation signal. The purpose of this review article is to give a general overview of variety of existing methodologies to extract useful information from measured fNIRS data including pre-processing steps, effects of differential path length factor (DPF), variations and attributes of hemodynamic response function (HRF), extraction of evoked response, removal of physiological noises, instrumentation, and environmental noises and resting/activation state functional connectivity. Finally, the challenges in the analysis of fNIRS signal are summarized. PMID:27375458

  4. Cortical Signal Analysis and Advances in Functional Near-Infrared Spectroscopy Signal: A Review.

    PubMed

    Kamran, Muhammad A; Mannan, Malik M Naeem; Jeong, Myung Yung

    2016-01-01

    Functional near-infrared spectroscopy (fNIRS) is a non-invasive neuroimaging modality that measures the concentration changes of oxy-hemoglobin (HbO) and de-oxy hemoglobin (HbR) at the same time. It is an emerging cortical imaging modality with a good temporal resolution that is acceptable for brain-computer interface applications. Researchers have developed several methods in last two decades to extract the neuronal activation related waveform from the observed fNIRS time series. But still there is no standard method for analysis of fNIRS data. This article presents a brief review of existing methodologies to model and analyze the activation signal. The purpose of this review article is to give a general overview of variety of existing methodologies to extract useful information from measured fNIRS data including pre-processing steps, effects of differential path length factor (DPF), variations and attributes of hemodynamic response function (HRF), extraction of evoked response, removal of physiological noises, instrumentation, and environmental noises and resting/activation state functional connectivity. Finally, the challenges in the analysis of fNIRS signal are summarized. PMID:27375458

  5. Analysis of Resistant Starches in Rat Cecal Contents Using Fourier Transform Infrared Photoacoustic Spectroscopy

    SciTech Connect

    Anderson, Timothy J.; Ai, Yongfeng; Jones, Roger W.; Houk, Robert S.; Jane, Jay-lin; Zhao, Yinsheng; Birt, Diane F.; McClelland, John F.

    2013-01-29

    Fourier transform infrared photoacoustic spectroscopy (FTIR-PAS) qualitatively and quantitatively measured resistant starch (RS) in rat cecal contents. Fisher 344 rats were fed diets of 55% (w/w, dry basis) starch for 8 weeks. Cecal contents were collected from sacrificed rats. A corn starch control was compared against three RS diets. The RS diets were high-amylose corn starch (HA7), HA7 chemically modified with octenyl succinic anhydride, and stearic-acid-complexed HA7 starch. To calibrate the FTIR-PAS analysis, samples from each diet were analyzed using an enzymatic assay. A partial least-squares cross-validation plot generated from the enzymatic assay and FTIR-PAS spectral results for starch fit the ideal curve with a R2 of 0.997. A principal component analysis plot of components 1 and 2 showed that spectra from diets clustered significantly from each other. This study clearly showed that FTIR-PAS can accurately quantify starch content and identify the form of starch in complex matrices.

  6. Infrared Spectroscopy with Multivariate Analysis Potentially Facilitates the Segregation of Different Types of Prostate Cell

    PubMed Central

    German, Matthew J.; Hammiche, Azzedine; Ragavan, Narasimhan; Tobin, Mark J.; Cooper, Leanne J.; Matanhelia, Shyam S.; Hindley, Andrew C.; Nicholson, Caroline M.; Fullwood, Nigel J.; Pollock, Hubert M.; Martin, Francis L.

    2006-01-01

    The prostate gland is conventionally divided into zones or regions. This morphology is of clinical significance as prostate cancer (CaP) occurs mainly in the peripheral zone (PZ). We obtained tissue sets consisting of paraffin-embedded blocks of cancer-free transition zone (TZ) and PZ and adjacent CaP from patients (n = 6) who had undergone radical retropubic prostatectomy; a seventh tissue set of snap-frozen PZ and TZ was obtained from a CaP-free gland removed after radical cystoprostatectomy. Paraffin-embedded tissue slices were sectioned (10-μm thick) and mounted on suitable windows to facilitate infrared (IR) spectra acquisition before being dewaxed and air dried; cryosections were dessicated on BaF2 windows. Spectra were collected employing synchrotron Fourier-transform infrared (FTIR) microspectroscopy in transmission mode or attenuated total reflection-FTIR (ATR) spectroscopy. Epithelial cell and stromal IR spectra were subjected to principal component analysis to determine whether wavenumber-absorbance relationships expressed as single points in “hyperspace” might on the basis of multivariate distance reveal biophysical differences between cells in situ in different tissue regions. After spectroscopic analysis, plotted clusters and their loadings curves highlighted marked variation in the spectral region containing DNA/RNA bands (≈1490–1000 cm−1). By interrogating the intrinsic dimensionality of IR spectra in this small cohort sample, we found that TZ epithelial cells appeared to align more closely with those of CaP while exhibiting marked structural differences compared to PZ epithelium. IR spectra of PZ stroma also suggested that these cells are structurally more different to CaP than those located in the TZ. Because the PZ exhibits a higher occurrence of CaP, other factors (e.g., hormone exposure) may modulate the growth kinetics of initiated epithelial cells in this region. The results of this pilot study surprisingly indicate that TZ

  7. [Analysis and Discrimination of the Medicinal Plants Swertia Davidi Franch Based on Infrared Spectroscopy].

    PubMed

    Di, Zhun; Zhao, Yan-li; Zuo, Zhi-tian; Long, Hua; Zhang, Xue; Wang, Yuan-zhong; Li, Li

    2016-02-01

    Fourier-transform infrared spectroscopy combined with partial least squares discriminate analysis (PLS-DA) and hierarchical cluster analysis (HCA) were used to rapidly discriminate the Swertia davidi Franch which collected from different origins. The original infrared spectra data of different parts of all the 70 samples which collected from four different regions were preprocessed by automatic calibration, automatic smoothing, the first derivative and the,second derivative. Then the processed data were imported into OMNIC 8.2 and the absorption peaks were compared; PLS-DA was performed by SIMCA-P⁺ 10.0 and the effect of discrimination of different origins was compared by 3D score plot of the first three principal components; the infrared spectral data were imported into SPSS 19. 0 for HCA to compare classification results of different parts by the dendrogram. The results showed that: (1) There were differences among the spectra of the roots of different origins in the spectral peaks in 1,739, 1,647, 1,614, 1,503, 1,271, 1,243, 1,072 cm⁻¹. The spectra of the stems of different origins showed differentiation in the wavelength in 1 503, 1 270, 1 246 cm⁻¹; (2) The characteristic peaks of different parts of the same origin were different; (3) PLS-DA indicated that the data which were processed by automatic correction, automatic smoothing and second derivative have showed the best classification. In addition, the discrimination of roots which collected from different origins could be the best; (4) Tree diagram of HCA showed that the accuracy rate of cluster in roots, stems and leaves were 83%, 56%, and 70%, respectively. In conclusion: FTIR combined with PLS-DA and HCA can rapidly and accurately differentiate S. davidi that collected from different origins, the origin discrimination effect of different parts was clearly different that the classification of roots is the best, the second derivative could enhance the specificity of the samples, the classification

  8. Thermal and Chemical Characterization of Non-metallic Materials Using Coupled Thermogravimetric Analysis and Infrared Spectroscopy

    NASA Technical Reports Server (NTRS)

    Huff, Timothy L.; Griffin, Dennis E. (Technical Monitor)

    2001-01-01

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

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

    NASA Technical Reports Server (NTRS)

    Huff, Timothy L.

    2002-01-01

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

  10. [Analysis of different parts of scorpio by Fourier transform infrared spectroscopy].

    PubMed

    Zhang, Sheng-Jun; Xu, Chang-Hua; Chen, Jian-Bo; Zhou, Qun; Sun, Su-Qin

    2011-10-01

    Fourier transform infrared (FTIR) spectroscopy and second derivative IR spectroscopy were applied to analyze and evaluate different parts of Scorpio. The second derivative IR spectra show clear differences while the origin spectra are quite similar. It was found that proteins are the dominant components in each part and the tail has distinct proteins compared to the others; fats are mainly stored in the trunk; sulfates are ubiquitous in all parts. Interestingly, the back part of the trunk of degenerative Scorpio contains some purine. It was demonstrated that FTIR spectroscopy integrated with second derivative IR spectroscopy not only can offer a fast, comprehensive and objective methodology for analyzing and evaluating the micro-differences among the various parts of same medicinal materials, but also can provide a rational guidance for medicinal and pharmacological studies. PMID:22250541

  11. Fourier transform infrared (FTIR) spectroscopy.

    PubMed

    Berthomieu, Catherine; Hienerwadel, Rainer

    2009-01-01

    Fourier transform infrared (FTIR) spectroscopy probes the vibrational properties of amino acids and cofactors, which are sensitive to minute structural changes. The lack of specificity of this technique, on the one hand, permits us to probe directly the vibrational properties of almost all the cofactors, amino acid side chains, and of water molecules. On the other hand, we can use reaction-induced FTIR difference spectroscopy to select vibrations corresponding to single chemical groups involved in a specific reaction. Various strategies are used to identify the IR signatures of each residue of interest in the resulting reaction-induced FTIR difference spectra. (Specific) Isotope labeling, site-directed mutagenesis, hydrogen/deuterium exchange are often used to identify the chemical groups. Studies on model compounds and the increasing use of theoretical chemistry for normal modes calculations allow us to interpret the IR frequencies in terms of specific structural characteristics of the chemical group or molecule of interest. This review presents basics of FTIR spectroscopy technique and provides specific important structural and functional information obtained from the analysis of the data from the photosystems, using this method. PMID:19513810

  12. Adulteration detection in milk using infrared spectroscopy combined with two-dimensional correlation analysis

    NASA Astrophysics Data System (ADS)

    He, Bin; Liu, Rong; Yang, Renjie; Xu, Kexin

    2010-02-01

    Adulteration of milk and dairy products has brought serious threats to human health as well as enormous economic losses to the food industry. Considering the diversity of adulterants possibly mixed in milk, such as melamine, urea, tetracycline, sugar/salt and so forth, a rapid, widely available, high-throughput, cost-effective method is needed for detecting each of the components in milk at once. In this paper, a method using Fourier Transform Infrared spectroscopy (FTIR) combined with two-dimensional (2D) correlation spectroscopy is established for the discriminative analysis of adulteration in milk. Firstly, the characteristic peaks of the raw milk are found in the 4000-400 cm-1 region by its original spectra. Secondly, the adulterant samples are respectively detected with the same method to establish a spectral database for subsequent comparison. Then, 2D correlation spectra of the samples are obtained which have high time resolution and can provide information about concentration-dependent intensity changes not readily accessible from one-dimensional spectra. And the characteristic peaks in the synchronous 2D correlation spectra of the suspected samples are compared with those of raw milk. The differences among their synchronous spectra imply that the suspected milk sample must contain some kinds of adulterants. Melamine, urea, tetracycline and glucose adulterants in milk are identified respectively. This nondestructive method can be used for a correct discrimination on whether the milk and dairy products are adulterated with deleterious substances and it provides a new simple and cost-effective alternative to test the components of milk.

  13. Near infrared spectroscopy and chemometrics analysis of complex traits in animal physiology

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Near infrared reflectance (NIR) applications have been expanding from the traditional framework of small molecule chemical purity and composition (as defined by spectral libraries) to complex system analysis and holistic exploratory approaches to questions in biochemistry, biophysics and environment...

  14. Ultraviolet and infrared spectroscopy for effluent analysis in a molten salt electrochemical cell

    NASA Astrophysics Data System (ADS)

    Moore, J. F.; Pellin, M. J.; Calaway, W. F.; Hryn, J. N.

    2003-08-01

    An apparatus that combines gas phase spectroscopy over two wavelength ranges for analysis of effluent from a molten salt electrochemical cell is described. The cell is placed in a quartz tube that is sealed at the top with a cap containing feedthrus for power, thermometry, and gas flow. A resistance furnace brings the cell assembly to the desired temperature while the cap remains cooled by water. Inert gas continually purges the cell headspace carrying effluent from the electrolysis sequentially through two gas cells, one in a Fourier transform infrared (FTIR) spectrometer and one in a fiber-optic coupled ultraviolet visible spectrometer. Strong vibrational absorptions in the IR can easily identify common effluent components such as HCl, CO, CO2, and H2O. Electronic bands can identify IR-inactive molecules of importance including Cl2 and O2. Since the absorptivity of all of these species is known, determinations of the gas concentration can be made without using standards. Spectra from the electrolysis of molten MgCl2 are shown and discussed, as well as the limit of detection and inherent time resolution of the apparatus as implemented.

  15. Quantitative analysis and detection of adulteration in pork using near-infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Fan, Yuxia; Cheng, Fang; Xie, Lijuan

    2010-04-01

    Authenticity is an important food quality criterion. Rapid methods for confirming authenticity or detecting adulteration are increasingly demanded by food processors and consumers. Near infrared (NIR) spectroscopy has been used to detect economic adulteration in pork . Pork samples were adulterated with liver and chicken in 10% increments. Prediction and quantitative analysis were done using raw data and pretreatment spectra. The optimal prediction result was achieved by partial least aquares(PLS) regression with standard normal variate(SNV) pretreatment for pork adulterated with liver samples, and the correlation coefficient(R value), the root mean square error of calibration(RMSEC) and the root mean square error of prediction (RMSEP) were 0.97706, 0.0673 and 0.0732, respectively. The best model for pork meat adulterated with chicken samples was obtained by PLS with the raw spectra, and the correlation coefficient(R value), RMSEP and RMSEC were 0.98614, 0.0525, and 0.122, respectively. The result shows that NIR technology can be successfully used to detect adulteration in pork meat adulterated with liver and chicken.

  16. Near and mid infrared spectroscopy and multivariate data analysis in studies of oxidation of edible oils.

    PubMed

    Wójcicki, Krzysztof; Khmelinskii, Igor; Sikorski, Marek; Sikorska, Ewa

    2015-11-15

    Infrared spectroscopic techniques and chemometric methods were used to study oxidation of olive, sunflower and rapeseed oils. Accelerated oxidative degradation of oils at 60°C was monitored using peroxide values and FT-MIR ATR and FT-NIR transmittance spectroscopy. Principal component analysis (PCA) facilitated visualization and interpretation of spectral changes occurring during oxidation. Multivariate curve resolution (MCR) method found three spectral components in the NIR and MIR spectral matrix, corresponding to the oxidation products, and saturated and unsaturated structures. Good quantitative relation was found between peroxide value and contribution of oxidation products evaluated using MCR--based on NIR (R(2) = 0.890), MIR (R(2) = 0.707) and combined NIR and MIR (R(2) = 0.747) data. Calibration models for prediction peroxide value established using partial least squares (PLS) regression were characterized for MIR (R(2) = 0.701, RPD = 1.7), NIR (R(2) = 0.970, RPD = 5.3), and combined NIR and MIR data (R(2) = 0.954, RPD = 3.1). PMID:25977045

  17. Cerebral Hemodynamic Responses During Dynamic Posturography: Analysis with a Multichannel Near-Infrared Spectroscopy System

    PubMed Central

    Takakura, Hiromasa; Nishijo, Hisao; Ishikawa, Akihiro; Shojaku, Hideo

    2015-01-01

    To investigate cortical roles in standing balance, cortical hemodynamic activity was recorded from the right hemisphere using near-infrared spectroscopy (NIRS) while subjects underwent the sensory organization test (SOT) protocol that systematically disrupts sensory integration processes (i.e., somatosensory or visual inputs or both). Eleven healthy men underwent the SOT during NIRS recording. Group statistical analyses were performed based on changes in oxygenated hemoglobin concentration in 10 different cortical regions of interest and on a general linear analysis with NIRS statistical parametric mapping. The statistical analyses indicated significant activation in the right frontal operculum (f-Op), right parietal operculum (p-Op), and right superior temporal gyrus (STG), right posterior parietal cortex (PPC), right dorsal and ventral premotor cortex (PMC), and the supplementary motor area (SMA) under various conditions. The activation patterns in response to specific combinations of SOT conditions suggested that (1) f-Op, p-Op, and STG are essential for sensory integration when standing balance is perturbed; (2) the SMA is involved in the execution of volitional action and establishment of new motor programs to maintain postural balance; and (3) the PPC and PMC are involved in the updating and computation of spatial reference frames during instances of sensory conflict between vestibular and visual information. PMID:26635574

  18. Cerebral Hemodynamic Responses During Dynamic Posturography: Analysis with a Multichannel Near-Infrared Spectroscopy System.

    PubMed

    Takakura, Hiromasa; Nishijo, Hisao; Ishikawa, Akihiro; Shojaku, Hideo

    2015-01-01

    To investigate cortical roles in standing balance, cortical hemodynamic activity was recorded from the right hemisphere using near-infrared spectroscopy (NIRS) while subjects underwent the sensory organization test (SOT) protocol that systematically disrupts sensory integration processes (i.e., somatosensory or visual inputs or both). Eleven healthy men underwent the SOT during NIRS recording. Group statistical analyses were performed based on changes in oxygenated hemoglobin concentration in 10 different cortical regions of interest and on a general linear analysis with NIRS statistical parametric mapping. The statistical analyses indicated significant activation in the right frontal operculum (f-Op), right parietal operculum (p-Op), and right superior temporal gyrus (STG), right posterior parietal cortex (PPC), right dorsal and ventral premotor cortex (PMC), and the supplementary motor area (SMA) under various conditions. The activation patterns in response to specific combinations of SOT conditions suggested that (1) f-Op, p-Op, and STG are essential for sensory integration when standing balance is perturbed; (2) the SMA is involved in the execution of volitional action and establishment of new motor programs to maintain postural balance; and (3) the PPC and PMC are involved in the updating and computation of spatial reference frames during instances of sensory conflict between vestibular and visual information. PMID:26635574

  19. 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.

  20. Infrared spectroscopy of stars

    NASA Technical Reports Server (NTRS)

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

    1979-01-01

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

  1. Principal and independent component analysis of concomitant functional near infrared spectroscopy and magnetic resonance imaging data

    NASA Astrophysics Data System (ADS)

    Schelkanova, Irina; Toronov, Vladislav

    2011-07-01

    Although near infrared spectroscopy (NIRS) is now widely used both in emerging clinical techniques and in cognitive neuroscience, the development of the apparatuses and signal processing methods for these applications is still a hot research topic. The main unresolved problem in functional NIRS is the separation of functional signals from the contaminations by systemic and local physiological fluctuations. This problem was approached by using various signal processing methods, including blind signal separation techniques. In particular, principal component analysis (PCA) and independent component analysis (ICA) were applied to the data acquired at the same wavelength and at multiple sites on the human or animal heads during functional activation. These signal processing procedures resulted in a number of principal or independent components that could be attributed to functional activity but their physiological meaning remained unknown. On the other hand, the best physiological specificity is provided by broadband NIRS. Also, a comparison with functional magnetic resonance imaging (fMRI) allows determining the spatial origin of fNIRS signals. In this study we applied PCA and ICA to broadband NIRS data to distill the components correlating with the breath hold activation paradigm and compared them with the simultaneously acquired fMRI signals. Breath holding was used because it generates blood carbon dioxide (CO2) which increases the blood-oxygen-level-dependent (BOLD) signal as CO2 acts as a cerebral vasodilator. Vasodilation causes increased cerebral blood flow which washes deoxyhaemoglobin out of the cerebral capillary bed thus increasing both the cerebral blood volume and oxygenation. Although the original signals were quite diverse, we found very few different components which corresponded to fMRI signals at different locations in the brain and to different physiological chromophores.

  2. [Application of near infrared spectroscopy (NIR) for evaluating cheese quality].

    PubMed

    Zou, Qiang; Fang, Hui; Zhang, Wei; He, Yong

    2011-10-01

    Near infrared spectrocopy, widely used in food industry, is a fast, nondestructive analysis method. Although it has been in the detection of the quality of cheese for many years, related research is few in our country. The principle of near infrared spectroscopy and the characteristics are introduced. Cheese process, shrinkage control, maturation process, shelf life, brand classification and detection of components in the application of near infrared spectroscopy are summarized. There is great potential to apply near infrared spectroscopy in cheese quality analysis. It is an urgent task to promote the application of near infrared spectroscopy and the development of China's cheese industry. PMID:22250544

  3. Multivariate processing strategies for enhancing qualitative and quantitative analysis based on infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Wan, Boyong

    2007-12-01

    Airborne passive Fourier transform infrared spectrometry is gaining increased attention in environmental applications because of its great flexibility. Usually, pattern recognition techniques are used for automatic analysis of large amount of collected data. However, challenging problems are the constantly changing background and high calibration cost. As aircraft is flying, background is always changing. Also, considering the great variety of backgrounds and high expense of data collection from aircraft, cost of collecting representative training data is formidable. Instead of using airborne data, data generated from simulation strategies can be used for training purposes. Training data collected under controlled conditions on the ground or synthesized from real backgrounds can be both options. With both strategies, classifiers may be developed with much lower cost. For both strategies, signal processing techniques need to be used to extract analyte features. In this dissertation, signal processing methods are applied either in interferogram or spectral domain for features extraction. Then, pattern recognition methods are applied to develop binary classifiers for automated detection of air-collected methanol and ethanol vapors. The results demonstrate, with optimized signal processing methods and training set composition, classifiers trained from ground-collected or synthetic data can give good classification on real air-collected data. Near-infrared (NIR) spectrometry is emerging as a promising tool for noninvasive blood glucose detection. In combination with multivariate calibration techniques, NIR spectroscopy can give quick quantitative determinations of many species with minimal sample preparation. However, one main problem with NIR calibrations is degradation of calibration model over time. The varying background information will worsen the prediction precision and complicate the multivariate models. To mitigate the needs for frequent recalibration and

  4. Geomorphic Analysis of Semiarid Landforms Using Mid-Infrared Spectroscopy and Remote Sensing

    NASA Astrophysics Data System (ADS)

    Stefanov, W. L.; Stefanov, W. L.; Applegarth, M. T.

    2001-12-01

    Mid-infrared (3-15 microns) emission spectroscopy is a useful tool for qualitative and quantitative investigation of rock/soil mineralogy and grain size in the laboratory setting. Remotely sensed mid-infrared emission spectra of terrestrial materials, acquired through an atmospheric window at 8-13 microns, are equally useful for mapping of lithologic and grain size variations that provide insights into geomorphic processes operating in semiarid to arid climatic regimes. The availability of moderate- to high-resolution airborne (TIMS, SEBASS, MASTER) and new satellite (ASTER) multispectral to hyperspectral mid-infrared data presents a rich dataset for geomorphic research on the site-specific to global scales. Laboratory and image pixel emission spectra provide mineralogical and lithological information; however these data can be manipulated further to obtain indices useful for study of geomorphic processes. We present a gravel+bedrock index for varying lithologic types. The gravel+bedrock index is derived using laboratory and Thermal Infrared Multispectral Scanner (TIMS) image pixel spectra obtained from granitoid, quartzite, and basaltic andesite bedrock exposures in the McDowell Mountains located in central Arizona. Comparison of emission spectral feature depth between laboratory rock spectra and image pixel spectra allow for the calculation of a dominant surficial grain size index value. Sediment transport and depositional processes operating on hillslopes with different bedrock lithology are compared using this index together with visible to near-infrared measurements of vegetation abundance. The gravel+bedrock index is also used to map the slope morphology above granitoid bedrock pediments and alluvial slopes in the McDowell and White Tank Mountains (also located in central Arizona). High index values on slopes have positive correlation with bedrock pediments and inverse correlation with alluvial slopes. These applications of the gravel+bedrock index

  5. Analysis of crystallized lactose in milk powder by Fourier-transform infrared spectroscopy combined with two-dimensional correlation infrared spectroscopy

    NASA Astrophysics Data System (ADS)

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

    2010-06-01

    Infrared (IR) spectroscopy is used in combination with two-dimensional (2D) correlation IR spectroscopy to conduct rapid non-destructive quantitative research in milk powder without additional separation steps. The experiments conducted in both FT-IR and 2D FT-IR spectra suggest that characteristic spectroscopic features of milk powder containing different carbohydrate can be detected, and then determine the type of carbohydrate. To predict the approximate content of lactose while the carbohydrate is lactose, different amount of crystallized lactose has been added to the reference milk powder. The correlation coefficient could be used to determine the content of crystallized lactose in milk powder. The method provides a rapid and convenient means for assessing the quality of milk powder.

  6. Rapid analysis of composition and reactivity in cellulosic biomass feedstocks with near-infrared spectroscopy

    SciTech Connect

    Payne, Courtney E.; Wolfrum, Edward J.

    2015-03-12

    Obtaining accurate chemical composition and reactivity (measures of carbohydrate release and yield) information for biomass feedstocks in a timely manner is necessary for the commercialization of biofuels. Our objective was to use near-infrared (NIR) spectroscopy and partial least squares (PLS) multivariate analysis to develop calibration models to predict the feedstock composition and the release and yield of soluble carbohydrates generated by a bench-scale dilute acid pretreatment and enzymatic hydrolysis assay. Major feedstocks included in the calibration models are corn stover, sorghum, switchgrass, perennial cool season grasses, rice straw, and miscanthus. Here are the results: We present individual model statistics to demonstrate model performance and validation samples to more accurately measure predictive quality of the models. The PLS-2 model for composition predicts glucan, xylan, lignin, and ash (wt%) with uncertainties similar to primary measurement methods. A PLS-2 model was developed to predict glucose and xylose release following pretreatment and enzymatic hydrolysis. An additional PLS-2 model was developed to predict glucan and xylan yield. PLS-1 models were developed to predict the sum of glucose/glucan and xylose/xylan for release and yield (grams per gram). The release and yield models have higher uncertainties than the primary methods used to develop the models. In conclusion, it is possible to build effective multispecies feedstock models for composition, as well as carbohydrate release and yield. The model for composition is useful for predicting glucan, xylan, lignin, and ash with good uncertainties. The release and yield models have higher uncertainties; however, these models are useful for rapidly screening sample populations to identify unusual samples.

  7. Rapid analysis of composition and reactivity in cellulosic biomass feedstocks with near-infrared spectroscopy

    DOE PAGESBeta

    Payne, Courtney E.; Wolfrum, Edward J.

    2015-03-12

    Obtaining accurate chemical composition and reactivity (measures of carbohydrate release and yield) information for biomass feedstocks in a timely manner is necessary for the commercialization of biofuels. Our objective was to use near-infrared (NIR) spectroscopy and partial least squares (PLS) multivariate analysis to develop calibration models to predict the feedstock composition and the release and yield of soluble carbohydrates generated by a bench-scale dilute acid pretreatment and enzymatic hydrolysis assay. Major feedstocks included in the calibration models are corn stover, sorghum, switchgrass, perennial cool season grasses, rice straw, and miscanthus. Here are the results: We present individual model statistics tomore » demonstrate model performance and validation samples to more accurately measure predictive quality of the models. The PLS-2 model for composition predicts glucan, xylan, lignin, and ash (wt%) with uncertainties similar to primary measurement methods. A PLS-2 model was developed to predict glucose and xylose release following pretreatment and enzymatic hydrolysis. An additional PLS-2 model was developed to predict glucan and xylan yield. PLS-1 models were developed to predict the sum of glucose/glucan and xylose/xylan for release and yield (grams per gram). The release and yield models have higher uncertainties than the primary methods used to develop the models. In conclusion, it is possible to build effective multispecies feedstock models for composition, as well as carbohydrate release and yield. The model for composition is useful for predicting glucan, xylan, lignin, and ash with good uncertainties. The release and yield models have higher uncertainties; however, these models are useful for rapidly screening sample populations to identify unusual samples.« less

  8. Analysis of aircraft exhausts with Fourier-transform infrared emission spectroscopy.

    PubMed

    Heland, J; Schäfer, K

    1997-07-20

    Because of the worldwide growth in air traffic and its increasing effects on the atmospheric environment, it is necessary to quantify the direct aircraft emissions at all altitudes. In this study Fourier-transform infrared emission spectroscopy as a remote-sensing multi-component-analyzing technique for aircraft exhausts was investigated at ground level with a double pendulum interferometer and a line-by-line computer algorithm that was applied to a multilayer radiative transfer problem. Initial measurements were made to specify the spectral windows for traceable compounds, to test the sensitivity of the system, and to develop calibration and continuum handling procedures. To obtain information about the radial temperature and concentration profiles, we developed an algorithm for the analysis of an axial-symmetric multilayered plume by use of the CO(2) hot band at approximately 2400 cm(-1). Measurements were made with several in-service engines. Effects that were due to engine aging were detected but have to be analyzed systematically in the near future. Validation measurements were carried out with a conventional propane gas burner to compare the results with those obtained with standard measurement equipment. These measurements showed good agreement to within +/-20% for the CO and NO(x) results. The overall accuracy of the system was found to be +/-30%. The detection limits of the system for a typical engine plume (380 degrees C, ? = 50 cm) are below 0.1% for CO(2), ~0.7% for H(2)O, ~20 ppmv (parts per million by volume) for CO, and ~90 ppmv for NO. PMID:18259296

  9. 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)

  10. 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)

  11. Ultrafast infrared spectroscopy in photosynthesis.

    PubMed

    Di Donato, Mariangela; Groot, Marie Louise

    2015-01-01

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

  12. Identification of Medicinal Mugua Origin by Near Infrared Spectroscopy Combined with Partial Least-squares Discriminant Analysis

    PubMed Central

    Han, Bangxing; Peng, Huasheng; Yan, Hui

    2016-01-01

    Background: 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. Objective: To construct a qualitative analytical method to identify the origin of medicinal Mugua by near infrared spectroscopy (NIRS). Materials and Methods: 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. Results: 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. Conclusion: NIRS technology can quickly and accurately identify the origin of Mugua, provide a new method and technology for the identification of Chinese medicinal materials. SUMMARY 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. PMID:27076743

  13. [Study on the application for near-infrared spectroscopy quantitative analysis and selecting optimum wavelength by the MAXR regression procedure].

    PubMed

    Zhang, Lu-da; Zhao, Li-li; Zhao, Long-lian; Li, Jun-hui; Yan, Yan-lu

    2005-08-01

    This paper introduces the principle and method with which the model about the quantitative analysis of Fourier transformation near infrared (NIR) spectroscopy by MAXR regression procedure can be established. In this way, the authors have selected the wave length information by Matlab language design programming in order to establish the quantitative analysis models with near infrared spectroscopy. Taking sixty-six wheat samples as experiment materials, quantitative analysis models to determine protein content are established with thirty-three samples. The relative coefficient are 0.977 1 and 0.976 5 respectively and the standard error are 0.335 and 0.340 between the predication result of the two models which include respectively two or three wave length information and Kjeldahl's value for the protein content of the another thirty-three wheat samples. When selecting the wave length information, the MAXR regression procedure can establish the optimum regression models which contain 1 or 2...or k wavelength information respectively. MAXR regression procedure is a useful method when selecting the optimum wavelength information because of its shorter computation time, and the method not only can carefully select the essential wavelength information to establish NIR spectroscopy quantitative analysis models of resisting multicollinearity information disturbance, but also to establish the work for selecting optimum wavelength information which can direct to design the special NIR analysis instrument for analyzing specific component in the special samples. PMID:16329486

  14. Analysis of colon tumors in rats by near-infrared Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Duarte, Janaína; Hage, Raduan; Silveira, Landulfo, Jr.; Silveira, Fabricio; Pacheco, Marcos Tadeu T.; Munin, Egberto; Plapler, Hélio

    2007-02-01

    Biomedical applications of near-infrared Raman spectroscopy have increased their importance at the last ten years. This technique can determinate the molecular composition of materials, allowing a sensible and fast biological diagnosis. It has showed to be a promising tool for health diagnosis due to its high sensibility. Colorectal cancer (CRC) is one of the most common malignant tumors in humans beings. In the last decades many experimental models have been developed in animals based in the use of chemical composites to induce the formation and development of these tumors, many of them present similar characteristics to those of natural occurrence aiming to the attainment of information on genesis, evolution, as well as diagnosis and more efficient therapies for treating these neoplasias. Amongst the most used chemical composites is the 1,2- dimetilhydrazine (DMH) because its morphological and histological similarity to those tumors. This study aims to compare in vivo normal colon tissue and tumoral colon tissue, induced by DMH, in rats by near-infrared Raman spectroscopy to permit the use in the near future for an efficient diagnosis in real time besides being useful as an auxiliary method for several therapies, including the photodynamic therapy.

  15. [Detection of Syrup Adulterants in Prepackaged Pure Pineapple Juice by Fourier-Transform Infrared Spectroscopy and Chemometric Analysis].

    PubMed

    Zhou, Mi; Ke, Jian; Li, Bao-li; Tang, Cui-e; Tan, Jun; Liu, Rui; Wang, Hong; Li, Tao; Zhou, Sheng-yin

    2015-10-01

    This study was performed to establish a method that can quickly and accurately identify adulterated syrup in the pure pineapple juice. A attenuated total internal refraction-fourier transform infrared spectroscopy was used to collect the range of 900 -1 500 cm(-1) infrared spectra of 234 samples pure pineapple juice and adulterated syrup by beet syrup, rice syrup and cassava syrup. By using linear discriminant analysis and support vector machine for the identification model, comparing the full spectral and selected wavelengths based on principal component analysis loading plots of the two models to identify adulteration. Studies showed that the correct rate of validation set by linear discriminant analysis and support vector machine model on full spectral were both higher than 88%, variables were significantly reduced from 312 to 8 after selecting the eight characteristic wavelengths, the correct rate of validation set by linear discriminant analysis model was up to 96.15% and support vector machine was increase to 94.87%. The results demonstrated that the model built using a attenuated total internal refraction-fourier transform infrared spectroscopy in combination with chemometric methods after selected characteristic wavelengths could be used for the identification of the adulterated syrup in the pure pineapple juice. PMID:26904809

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

    NASA Astrophysics Data System (ADS)

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

    2013-06-01

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

  17. Fourier transform infrared spectroscopy techniques for the analysis of drugs of abuse

    NASA Astrophysics Data System (ADS)

    Kalasinsky, Kathryn S.; Levine, Barry K.; Smith, Michael L.; Magluilo, Joseph J.; Schaefer, Teresa

    1994-01-01

    Cryogenic deposition techniques for Gas Chromatography/Fourier Transform Infrared (GC/FT-IR) can be successfully employed in urinalysis for drugs of abuse with detection limits comparable to those of the established Gas Chromatography/Mass Spectrometry (GC/MS) technique. The additional confidence of the data that infrared analysis can offer has been helpful in identifying ambiguous results, particularly, in the case of amphetamines where drugs of abuse can be confused with over-the-counter medications or naturally occurring amines. Hair analysis has been important in drug testing when adulteration of urine samples has been a question. Functional group mapping can further assist the analysis and track drug use versus time.

  18. Screening of patients with bronchopulmonary diseases using methods of infrared laser photoacoustic spectroscopy and principal component analysis

    NASA Astrophysics Data System (ADS)

    Kistenev, Yury V.; Karapuzikov, Alexander I.; Kostyukova, Nadezhda Yu.; Starikova, Marina K.; Boyko, Andrey A.; Bukreeva, Ekaterina B.; Bulanova, Anna A.; Kolker, Dmitry B.; Kuzmin, Dmitry A.; Zenov, Konstantin G.; Karapuzikov, Alexey A.

    2015-06-01

    A human exhaled air analysis by means of infrared (IR) laser photoacoustic spectroscopy is presented. Eleven healthy nonsmoking volunteers (control group) and seven patients with chronic obstructive pulmonary disease (COPD, target group) were involved in the study. The principal component analysis method was used to select the most informative ranges of the absorption spectra of patients' exhaled air in terms of the separation of the studied groups. It is shown that the data of the profiles of exhaled air absorption spectrum in the informative ranges allow identifying COPD patients in comparison to the control group.

  19. 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

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

    NASA Astrophysics Data System (ADS)

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

    1995-01-01

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

  1. [Quantitative analysis of contents in compound fertilizer and application research using near infrared reflectance spectroscopy].

    PubMed

    Song, Le; Zhang, Hong; Ni, Xiao-Yu; Wu, Lin; Liu, Bin-Mei; Yu, Li-Xiang; Wang, Qi; Wu, Yue-Jin

    2014-01-01

    In the present study, a new approach to fast determining the content of urea, biuret and moisture in compound fertilizer composed of urea, ammonium dihydrogenphosphate and potassium chloride was proposed by using near infrared diffuse reflectance spectroscopy. After preprocessing the original spectrum, partial least squares (PLS) models of urea, biuret and moisture were built with the R2 values of 0.9861, 0.9770 and 0.9713 respectively, the root mean square errors of cross validation were 2.59, 0.38, 0.132 respectively. And the prediction correlation factors were 0.9733, 0.9215 and 0.9679 respectively. The authors detected six kinds of compound fertilizer in market for the model verification, the correlation factors were 0.9237, 0.9786 and 0.9874 respectively. The data implied that the new method can be used for situ quality control in the production process of compound fertilizer. PMID:24783536

  2. Selection of Haploid Maize Kernels from Hybrid Kernels for Plant Breeding Using Near-Infrared Spectroscopy and SIMCA Analysis

    SciTech Connect

    Jones, Roger W.; Reinot, Tonu; Frei, Ursula K.; Tseng, Yichia; Lübberstedt, Thomas; McClelland, John F.

    2012-04-01

    Samples of haploid and hybrid seed from three different maize donor genotypes after maternal haploid induction were used to test the capability of automated near-infrared transmission spectroscopy to individually differentiate haploid from hybrid seeds. Using a two-step chemometric analysis in which the seeds were first classified according to genotype and then the haploid or hybrid status was determined proved to be the most successful approach. This approach allowed 11 of 13 haploid and 25 of 25 hybrid kernels to be correctly identified from a mixture that included seeds of all the genotypes.

  3. Encapsulation of paclitaxel into a bio-nanocomposite. A study combining inelastic neutron scattering to thermal analysis and infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Martins, Murillo L.; Orecchini, Andrea; Aguilera, Luis; Eckert, Juergen; Embs, Jan; Matic, Aleksander; Saeki, Margarida J.; Bordallo, Heloisa N.

    2015-01-01

    The anticancer drug paclitaxel was encapsulated into a bio-nanocomposite formed by magnetic nanoparticles, chitosan and apatite. The aim of this drug carrier is to provide a new perspective against breast cancer. The dynamics of the pure and encapsulated drug were investigated in order to verify possible molecular changes caused by the encapsulation, as well as to follow which interactions may occur between paclitaxel and the composite. Fourier transformed infrared spectroscopy, thermal analysis, inelastic and quasi-elastic neutron scattering experiments were performed. These very preliminary results suggest the successful encapsulation of the drug.

  4. Potential of infrared spectroscopy in combination with extended canonical variate analysis for identifying different paper types

    NASA Astrophysics Data System (ADS)

    Riba, Jordi-Roger; Canals, Trini; Cantero, Rosa; Iturriaga, Hortensia

    2011-02-01

    The increasing use of secondary fiber in papermaking has led to the production of paper containing a wide range of contaminants. Wastepaper mills need to develop quality control methods for evaluating the incoming wastepaper stock as well as testing the specifications of the final product. The goal of this work is to present a fast and successful methodology for identifying different paper types. In this way, undesirable paper types can be refused, thus improving the runnability of the paper machine and the quality of the paper manufactured. In this work we examine various types of paper using information obtained by an appropriate chemometric treatment of infrared spectral data. For this purpose, we studied a large number of paper sheets of three different types (namely coated, offset and cast-coated) supplied by several paper manufacturers. We recorded Fourier transform infrared (FTIR) spectra with the aid of an attenuated total reflectance (ATR) module and near-infrared (NIR) reflectance spectra by means of fiber optics. Both techniques proved expeditious and required no sample pretreatment. The primary objective of this work was to develop a methodology for the accurate identification of samples of different paper types. For this purpose, we used the chemometric discrimination technique extended canonical variate analysis (ECVA) in combination with the k nearest neighbor (kNN) method to classify samples in the prediction set. Use of the NIR and FTIR techniques under these conditions allowed paper types to be identified with 100% success in prediction samples.

  5. Rapid analysis and quantification of fluorescent brighteners in wheat flour by Tri-step infrared spectroscopy and computer vision technology

    NASA Astrophysics Data System (ADS)

    Guo, Xiao-Xi; Hu, Wei; Liu, Yuan; Gu, Dong-Chen; Sun, Su-Qin; Xu, Chang-Hua; Wang, Xi-Chang

    2015-11-01

    Fluorescent brightener, industrial whitening agent, has been illegally used to whitening wheat flour. In this article, computer vision technology (E-eyes) and colorimetry were employed to investigate color difference among different concentrations of fluorescent brightener in wheat flour using DMS as an example. Tri-step infrared spectroscopy (Fourier transform-infrared spectroscopy coupled with second derivative infrared spectroscopy (SD-IR) and two dimensional correlation infrared spectroscopy (2DCOS-IR)) was used to identify and quantitate DMS in wheat flour. According to color analysis, the whitening effect was significant when added with less than 30 mg/g DMS but when more than 100 mg/g, the flour began greenish. Thus it was speculated that the concentration of DMS should be below 100 mg/g in real flour adulterant with DMS. With the increase of the concentration, the spectral similarity of wheat flour with DMS to DMS standard was increasing. SD-IR peaks at 1153 cm-1, 1141 cm-1, 1112 cm-1, 1085 cm-1 and 1025 cm-1 attributed to DMS were regularly enhanced. Furthermore, it could be differentiated by 2DOS-IR between DMS standard and wheat flour added with DMS low to 0.05 mg/g and the bands in the range of 1000-1500 cm-1 could be an exclusive range to identify whether wheat flour contained DMS. Finally, a quantitative prediction model based on IR spectra was established successfully by Partial least squares (PLS) with a concentration range from 1 mg/g to 100 mg/g. The calibration set gave a determination coefficient of 0.9884 with a standard error (RMSEC) of 5.56 and the validation set presented a determination coefficient of 0.9881 with a standard error of 5.73. It was demonstrated that computer vision technology and colorimetry were effective to estimate the content of DMS in wheat flour and the Tri-step infrared macro-fingerprinting combined with PLS was applicable for rapid and nondestructive fluorescent brightener identification and quantitation.

  6. INSTRUMENTATION FOR FAR INFRARED SPECTROSCOPY.

    SciTech Connect

    GRIFFITHS, P.R.; HOMES, C.

    2001-05-04

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

  7. Multiple perturbation two-dimensional correlation analysis of cellulose by attenuated total reflection infrared spectroscopy.

    PubMed

    Shinzawa, Hideyuki; Morita, Shin-Ich; Awa, Kimie; Okada, Mariko; Noda, Isao; Ozaki, Yukihiro; Sato, Hidetoshi

    2009-05-01

    An extension of the two-dimensional (2D) correlation analysis scheme for multi-dimensional perturbation is described. A simple computational form is provided to construct synchronous correlation and disrelation maps for the analysis of microscopic imaging data based on two independent perturbation variables. Sets of time-dependent attenuated total reflection infrared (ATR-IR) spectra of water and cellulose mixtures were collected during the evaporation of water from finely ground cellulose. The system exhibits complex behaviors in response to two independent perturbations, i.e., evaporation time and grinding time. Multiple perturbation 2D analysis reveals a specific difference in the rate of evaporation of water molecules when accompanied by crystallinity changes of cellulose. It identifies subtle differences in the volatility of water, which is related to the crystalline structure of cellulose. PMID:19470205

  8. Application of near infrared spectroscopy to the analysis and fast quality assessment of traditional Chinese medicinal products

    PubMed Central

    Zhang, Chao; Su, Jinghua

    2014-01-01

    Near infrared spectroscopy (NIRS) has been widely applied in both qualitative and quantitative analysis. There is growing interest in its application to traditional Chinese medicine (TCM) and a review of recent developments in the field is timely. To present an overview of recent applications of NIRS to the identification, classification and analysis of TCM products, studies describing the application of NIRS to TCM products are classified into those involving qualitative and quantitative analysis. In addition, the application of NIRS to the detection of illegal additives and the rapid assessment of quality of TCMs by fast inspection are also described. This review covers over 100 studies emphasizing the application of NIRS in different fields. Furthermore, basic analytical principles and specific examples are used to illustrate the feasibility and effectiveness of NIRS in pattern identification. NIRS provides an effective and powerful tool for the qualitative and quantitative analysis of TCM products. PMID:26579382

  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. Postoperative plasma metabolic consequences of an osseous substitute implantation: analysis by fourier transform infrared spectroscopy.

    PubMed

    Lorin, Chrystelle; Melin, Anne-Marie; Chenu, Jean-Patrick; Perromat, Annie; Déléris, Gérard

    2004-03-01

    In this study, we have investigated the postoperative plasma consequences of coral implantation into femoral condyle of rabbits. Analyses were performed using Fourier transform infrared (FT-IR) spectroscopy, a sensitive and nondestructive method, to evaluate plasma modifications one day, one week, one month, and three months after surgery. This technique showed that both surgery and implantation induced important changes of lipidic compounds one day after surgery, with a body lipolysis. Major modifications appeared one week after surgery, with a decrease of protein and saccharide contents, and an increase of amino acids accompanied by a noticeable inflammatory process. These last changes were revealed by a hierarchical classification in the 1430-1295 and 1137-1092 cm(-1) spectral regions, leading to two well-separated groups, before and one week after surgery. After a delayed time of three months and despite a substantial recovery for biomolecules such as proteins and fatty acids, some alterations are always observed, such as for amino acids, triglycerides, and glycerol. Moreover, molecules implicated in the inflammatory process had not reached their initial level. PMID:15035715

  11. Similarity analysis of functional connectivity with functional near-infrared spectroscopy.

    PubMed

    Dalmis, Mehmet Ufuk; Akin, Ata

    2015-08-01

    One of the remaining challenges in functional connectivity (FC) studies is investigation of the temporal variability of FC networks. Recent studies focusing on the dynamic FC mostly use functional magnetic resonance imaging as an imaging tool to investigate the temporal variability of FC. We attempted to quantify this variability via analyzing the functional near-infrared spectroscopy (fNIRS) signals, which were recorded from the prefrontal cortex (PFC) of 12 healthy subjects during a Stroop test. Mutual information was used as a metric to determine functional connectivity between PFC regions. Two-dimensional correlation based similarity measure was used as a method to analyze within-subject and intersubject consistency of FC maps and how they change in time. We found that within-subject consistency (0.61±0.09 ) is higher than intersubject consistency (0.28±0.13 ). Within-subject consistency was not found to be task-specific. Results also revealed that there is a gradual change in FC patterns during a Stroop session for congruent and neutral conditions, where there is no such trend in the presence of an interference effect. In conclusion, we have demonstrated the between-subject, within-subject, and temporal variability of FC and the feasibility of using fNIRS for studying dynamic FC. PMID:26296233

  12. Quantitative analysis of α-mangostin in hydrophilic ointment using near-infrared spectroscopy.

    PubMed

    Peerapattana, Jomjai; Otsuka, Kuniko; Hattori, Yusuke; Otsuka, Makoto

    2015-03-01

    The objective of this research was to quantify the α-mangostin content in mangosteen pericarp (MP) ointment as a colloidal dispersion using near-infrared (NIR) spectroscopy. Various concentrations of MP (IP and EP) ointments containing both internal and external pericarps were prepared and the NIR spectra of these ointments were measured. The NIR spectrum of each ointment was correlated with α-mangostin concentration by partial least square (PLS) regression. Validation of the models was performed and their predictive ability was also investigated. The equation and R(2) value for the prediction of α-mangostin concentration in IP ointment were y=0.9843x+0.4441 and 0.9730 and those in EP ointment were y=0.9569x+0.1142 and 0.9136, respectively. The biases of the IP and EP ointment models were 0.23 and 0.00, respectively. The results showed that NIR could be a useful tool for the quality control of herbal medicine in hydrophilic ointment without any sample preparation. It could predict α-mangostin content in hydrophilic ointment at very low concentration with sufficient accuracy. PMID:24517571

  13. Infrared imaging spectroscopy and chemometric tools for in situ analysis of an imiquimod pharmaceutical preparation presented as cream

    NASA Astrophysics Data System (ADS)

    Carneiro, Renato Lajarim; Poppi, Ronei Jesus

    2014-01-01

    In the present work the homogeneity of a pharmaceutical formulation presented as a cream was studied using infrared imaging spectroscopy and chemometric methodologies such as principal component analysis (PCA) and multivariate curve resolution with alternating least squares (MCR-ALS). A cream formulation, presented as an emulsion, was prepared using imiquimod as the active pharmaceutical ingredient (API) and the excipients: water, vaseline, an emulsifier and a carboxylic acid in order to dissolve the API. After exposure at 45 °C during 3 months to perform accelerated stability test, the presence of some crystals was observed, indicating homogeneity problems in the formulation. PCA exploratory analysis showed that the crystal composition was different from the composition of the emulsion, since the score maps presented crystal structures in the emulsion. MCR-ALS estimated the spectra of the crystals and the emulsion. The crystals presented amine and C-H bands, suggesting that the precipitate was a salt formed by carboxylic acid and imiquimod. These results indicate the potential of infrared imaging spectroscopy in conjunction with chemometric methodologies as an analytical tool to ensure the quality of cream formulations in the pharmaceutical industry.

  14. Multi-pass gas cell designed for VOCs analysis by infrared spectroscopy system

    NASA Astrophysics Data System (ADS)

    Wang, Junbo; Wang, Xin; Wei, Haoyun

    2015-10-01

    Volatile Organic Compounds (VOCs) emitted from chemical, petrochemical, and other industries are the most common air pollutants leading to various environmental hazards. Regulations to control the VOCs emissions have been more and more important in China, which requires specific VOCs measurement systems to take measures. Multi-components analysis system, with an infrared spectrometer, a gas handling module and a multi-pass gas cell, is one of the most effective air pollution monitoring facilities. In the VOCs analysis system, the optical multi-pass cell is required to heat to higher than 150 degree Celsius to prevent the condensation of the component gas. Besides that, the gas cell needs to be designed to have an optical path length that matches the detection sensitivity requirement with a compact geometry. In this article, a multi-pass White cell was designed for the high temperature absorption measurements in a specified geometry requirement. The Aberration theory is used to establish the model to accurately calculate the astigmatism for the reflector system. In consideration of getting the optimum output energy, the dimensions of cell geometry, object mirrors and field mirror are optimized by the ray-tracing visible simulation. Then finite element analysis was used to calculate the thermal analysis for the structure of the external and internal elements for high stability. According to the simulation, the cell designed in this paper has an optical path length of 10 meters with an internal volume of 3 liters, and has good stability between room temperature to 227 degree Celsius.

  15. Potential use of visible and near-infrared spectroscopy for the analysis and diagnosis of chronic fatigue syndrome (Review).

    PubMed

    Sakudo, Akikazu

    2016-09-01

    At present, chronic fatigue syndrome (CFS) is diagnosed on the basis of clinical symptoms. Although various psychological, endocrinological and immunological abnormalities of patients with CFS have been reported, no clear consensus exists regarding the symptoms for this disorder. Thus, an objective diagnostic method for CFS is urgently required. The present study investigated the diagnosis and analysis of CFS using visible and near‑infrared (Vis‑NIR) spectroscopy. Previous studies have demonstrated the potential of Vis-NIR spectroscopy for diagnosing CFS by analyzing either serum samples as an invasive approach or thumbs as a non‑invasive approach. Analysis of the Vis‑NIR spectra of blood and thumbs suggested that factors absorbing in this spectral region are altered in patients with CFS compared with healthy individuals. These findings are likely to facilitate the search for biomarkers associated with CFS and to increase our understanding of the pathophysiology of the disorder. The current review aimed to outline the latest studies and discuss the future perspectives for CFS made possible by Vis-NIR spectroscopy. PMID:27430297

  16. Fourier transform infrared spectroscopy for Mars science

    NASA Astrophysics Data System (ADS)

    Anderson, Mark S.; Andringa, Jason M.; Carlson, Robert W.; Conrad, Pamela; Hartford, Wayne; Shafer, Michael; Soto, Alejandro; Tsapin, Alexandre I.; Dybwad, Jens Peter; Wadsworth, Winthrop; Hand, Kevin

    2005-03-01

    Presented here is a Fourier transform infrared spectrometer (FTIR) for field studies that serves as a prototype for future Mars science applications. Infrared spectroscopy provides chemical information that is relevant to a number of Mars science questions. This includes mineralogical analysis, nitrogen compound recognition, truth testing of remote sensing measurements, and the ability to detect organic compounds. The challenges and scientific opportunities are given for the in situ FTIR analysis of Mars soil and rock samples. Various FTIR sampling techniques are assessed and compared to other analytical instrumentation. The prototype instrument presented is capable of providing field analysis in a Mars analog Antarctic environment. FTIR analysis of endolithic microbial communities in Antarctic rocks and a Mars meteor are given as analytical examples.

  17. Penalized discriminant analysis for the detection of wild-grown and cultivated Ganoderma lucidum using Fourier transform infrared spectroscopy.

    PubMed

    Zhu, Ying; Tan, Tuck Lee

    2016-04-15

    An effective and simple analytical method using Fourier transform infrared (FTIR) spectroscopy to distinguish wild-grown high-quality Ganoderma lucidum (G. lucidum) from cultivated one is of essential importance for its quality assurance and medicinal value estimation. Commonly used chemical and analytical methods using full spectrum are not so effective for the detection and interpretation due to the complex system of the herbal medicine. In this study, two penalized discriminant analysis models, penalized linear discriminant analysis (PLDA) and elastic net (Elnet),using FTIR spectroscopy have been explored for the purpose of discrimination and interpretation. The classification performances of the two penalized models have been compared with two widely used multivariate methods, principal component discriminant analysis (PCDA) and partial least squares discriminant analysis (PLSDA). The Elnet model involving a combination of L1 and L2 norm penalties enabled an automatic selection of a small number of informative spectral absorption bands and gave an excellent classification accuracy of 99% for discrimination between spectra of wild-grown and cultivated G. lucidum. Its classification performance was superior to that of the PLDA model in a pure L1 setting and outperformed the PCDA and PLSDA models using full wavelength. The well-performed selection of informative spectral features leads to substantial reduction in model complexity and improvement of classification accuracy, and it is particularly helpful for the quantitative interpretations of the major chemical constituents of G. lucidum regarding its anti-cancer effects. PMID:26827180

  18. Penalized discriminant analysis for the detection of wild-grown and cultivated Ganoderma lucidum using Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhu, Ying; Tan, Tuck Lee

    2016-04-01

    An effective and simple analytical method using Fourier transform infrared (FTIR) spectroscopy to distinguish wild-grown high-quality Ganoderma lucidum (G. lucidum) from cultivated one is of essential importance for its quality assurance and medicinal value estimation. Commonly used chemical and analytical methods using full spectrum are not so effective for the detection and interpretation due to the complex system of the herbal medicine. In this study, two penalized discriminant analysis models, penalized linear discriminant analysis (PLDA) and elastic net (Elnet),using FTIR spectroscopy have been explored for the purpose of discrimination and interpretation. The classification performances of the two penalized models have been compared with two widely used multivariate methods, principal component discriminant analysis (PCDA) and partial least squares discriminant analysis (PLSDA). The Elnet model involving a combination of L1 and L2 norm penalties enabled an automatic selection of a small number of informative spectral absorption bands and gave an excellent classification accuracy of 99% for discrimination between spectra of wild-grown and cultivated G. lucidum. Its classification performance was superior to that of the PLDA model in a pure L1 setting and outperformed the PCDA and PLSDA models using full wavelength. The well-performed selection of informative spectral features leads to substantial reduction in model complexity and improvement of classification accuracy, and it is particularly helpful for the quantitative interpretations of the major chemical constituents of G. lucidum regarding its anti-cancer effects.

  19. Decorin content and near infrared spectroscopy analysis of dried collagenous biomaterial samples.

    PubMed

    Aldema-Ramos, Mila L; Castell, Joan Carles; Muir, Zerlina E; Adzet, Jose Maria; Sabe, Rosa; Schreyer, Suzanne

    2012-01-01

    The efficient removal of proteoglycans, such as decorin, from the hide when processing it to leather by traditional means is generally acceptable and beneficial for leather quality, especially for softness and flexibility. A patented waterless or acetone dehydration method that can generate a product similar to leather called Dried Collagenous Biomaterial (known as BCD) was developed but has no effect on decorin removal efficiency. The Alcian Blue colorimetric technique was used to assay the sulfated glycosaminoglycan (sGAG) portion of decorin. The corresponding residual decorin content was correlated to the mechanical properties of the BCD samples and was comparable to the control leather made traditionally. The waterless dehydration and instantaneous chrome tanning process is a good eco-friendly alternative to transforming hides to leather because no additional effects were observed after examination using NIR spectroscopy and additional chemometric analysis. PMID:24970152

  20. Quantitative analysis of skin chemicals using rapid near-infrared Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhao, Jianhua; Huang, Zhiwei; Zeng, Haishan; McLean, David I.; Lui, Harvey

    2008-02-01

    Raman spectroscopy is a non-invasive optical technique that is very sensitive to the structure and conformation of biochemical constitutes. It has been successfully used to study dysplasia and cancer in a variety of human tissues including skin. Researchers have a strong interest in quantitative analysis of the Raman spectra in the hope to find the quantitative molecule changes associated with cancers. Because skin is the largest organ in humans, it is very important to study the variability of Raman spectra for different body sites. In this presentation we report our quantitative analysis of normal skin Raman spectra of twenty-five body sites. Partial least square (PLS) analysis was used to quantify the skin molecules from the in vivo Raman spectra. We find that the absolute Raman intensity differs from person to person and from body site to body site. However the normalized Raman spectra are identical for the same body site. It is particularly interesting to find that the distribution of skin molecules is clustered for the same body regions.

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

    PubMed

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

    2014-07-01

    A set of rapid analysis system for hydrocarbon composition of heavy oils was designed using attenuated total reflection FTIR spectrometer and chemometrics to determine the hydrocarbon composition of furfural extract oils. Sixty two extract oil samples were collected and their saturates and aromatics content data were determined according to the standard NB/SH/T0509-2010, then the total contents of resins plus asphaltenes were calculated by the subtraction method in the percentage of weight. Based on the partial least squares (PLS), calibration models for saturates, aromatics, and resin+asphaltene contents were established using attenuated total reflection FTIR spectroscopy, with their SEC, 1.43%, 0.91% and 1.61%, SEP, 1.56%, 1.24% and 1.81%, respectively, meeting the accuracy and repeatability required for the standard. Compared to the present standard method, the efficiency of hydrocarbon composition analysis for furfural extract oils is significantly improved by the new method which is rapid and simple. The system could also be used for other heavy oil analysis, with excellent extension and application foreground. PMID:25269288

  2. 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.

  3. [Quantitative analysis of hybrid maize seed purity using near infrared spectroscopy].

    PubMed

    Huang, Yan-Yan; Zhu, Li-Wei; Ma, Han-Xu; Li, Jun-Hui; Sun, Bao-Qi; Sun, Qun

    2011-10-01

    A quantitative identification model for testing the purity of hybrid maize seeds was built by near infrared reflectance spectroscopy with quantitative partial least squares (QPLS). The NIR spectra of 123 seeds powder samples (Nongda108 and mother178) with the purity of 600-100% were collected using MPA spectrometer. All samples were divided into two groups: calibration set (82 samples) and validation set (41 samples). Synergy interval partial least squares (SiPLSu) was used for selecting effective spectral regions and building models. The influences of different spectral regions and different calibration samples on the prediction results and different main components were compared. The result showed that the spectral regions 6 000 8 000, 6 000-9 000 and 6 000-10 000 cm(-1) all had better prediction results (R2 over 95%). Spectral region 6 000-10 000 cm(-1) was regarded the optimum spectral region for building the model with less main components(8), and the determination coefficient (R2) of calibration and validation sets were 96.61% and 97.67% respectively, SEC (standard error of calibration) and SEP (standard error of prediction) were 2.15% and 1.78% respectively, RSDs (relative standard deviation) were 2.04% and 1.94% respectively. Even with different calibration samples, the average determination coefficients (R2) of calibration and validation sets were 96.21% and 95.75%, SEC (standard error of calibration) and SEP (standard error of prediction) were 2.29% and 2.23% respectively, RSDs (relative standard deviation) were 2.81% and 2.73% respectively, which further proved the model's stability. With the increase in the number of main components, the identification rates in calibration set and validation set gradually increased, when the number of main components reached 8, the model determination coefficients reached the best (96.61% and 97.67%), and related coefficients of true value and predicted value were 98.29% and 98.87% respectively. The results have

  4. Diagnosing basal cell carcinoma in vivo by near-infrared Raman spectroscopy: a Principal Components Analysis discrimination algorithm

    NASA Astrophysics Data System (ADS)

    Silveira, Landulfo, Jr.; Silveira, Fabrício L.; Bodanese, Benito; Pacheco, Marcos Tadeu T.; Zângaro, Renato A.

    2012-02-01

    This work demonstrated the discrimination among basal cell carcinoma (BCC) and normal human skin in vivo using near-infrared Raman spectroscopy. Spectra were obtained in the suspected lesion prior resectional surgery. After tissue withdrawn, biopsy fragments were submitted to histopathology. Spectra were also obtained in the adjacent, clinically normal skin. Raman spectra were measured using a Raman spectrometer (830 nm) with a fiber Raman probe. By comparing the mean spectra of BCC with the normal skin, it has been found important differences in the 800-1000 cm-1 and 1250-1350 cm-1 (vibrations of C-C and amide III, respectively, from lipids and proteins). A discrimination algorithm based on Principal Components Analysis and Mahalanobis distance (PCA/MD) could discriminate the spectra of both tissues with high sensitivity and specificity.

  5. Chemometric Analysis of Multiple Species of Bacillus Bacterial Endospores Using Infrared Spectroscopy: Discrimination to the Strain Level

    SciTech Connect

    Forrester, Joel B.; Valentine, Nancy B.; Su, Yin-Fong; Johnson, Timothy J.

    2009-09-28

    Previous work using infrared spectroscopy has shown potential for rapid discrimination between bacteria in either their sporulated or vegetative states, as well as between bacteria and other common interferents. For species within one physiological state, however, distinction is far more challenging, and requires chemometrics. In the current study, we have narrowed the field of study by eliminating the confounding issues of vegetative cells as well as growth media and focused on using IR spectra to distinguish between different species all in the sporulated state. Using principal component analysis (PCA) and a classification method based upon similarity measurements, we demonstrate a successful identification rate to the species level of 85% for Bacillus spores grown and sporulated in a glucose broth medium.

  6. Disease recognition by infrared and Raman spectroscopy.

    PubMed

    Krafft, Christoph; Steiner, Gerald; Beleites, Claudia; Salzer, Reiner

    2009-02-01

    Infrared (IR) and Raman spectroscopy are emerging biophotonic tools to recognize various diseases. The current review gives an overview of the experimental techniques, data-classification algorithms and applications to assess soft tissues, hard tissues and body fluids. The methodology section presents the principles to combine vibrational spectroscopy with microscopy, lateral information and fiber-optic probes. A crucial step is the classification of spectral data by a variety of algorithms. We discuss unsupervised algorithms such as cluster analysis or principal component analysis and supervised algorithms such as linear discriminant analysis, soft independent modeling of class analogies, artificial neural networks support vector machines, Bayesian classification, partial least-squares regression and ensemble methods. The selected topics include tumors of epithelial tissue, brain tumors, prion diseases, bone diseases, atherosclerosis, kidney stones and gallstones, skin tumors, diabetes and osteoarthritis. PMID:19343682

  7. Multicomponent blood lipid analysis by means of near infrared spectroscopy, in geese.

    PubMed

    Bazar, George; Eles, Viktoria; Kovacs, Zoltan; Romvari, Robert; Szabo, Andras

    2016-08-01

    This study provides accurate near infrared (NIR) spectroscopic models on some laboratory determined clinicochemical parameters (i.e. total lipid (5.57±1.95 g/l), triglyceride (2.59±1.36 mmol/l), total cholesterol (3.81±0.68 mmol/l), high density lipoprotein (HDL) cholesterol (2.45±0.58 mmol/l)) of blood serum samples of fattened geese. To increase the performance of multivariate chemometrics, samples significantly deviating from the regression models implying laboratory error were excluded from the final calibration datasets. Reference data of excluded samples having outlier spectra in principal component analysis were not marked as false. Samples deviating from the regression models but having non outlier spectra in PCA were identified as having false reference constituent values. Based on the NIR selection methods, 5% of the reference measurement data were rated as doubtful. The achieved models reached R(2) of 0.864, 0.966, 0.850, 0.793, and RMSE of 0.639 g/l, 0.232 mmol/l, 0.210 mmol/l, 0.241 mmol/l for total lipid, triglyceride, total cholesterol and HDL cholesterol, respectively, during independent validation. Classical analytical techniques focus on single constituents and often require chemicals, time-consuming measurements, and experienced technicians. NIR technique provides a quick, cost effective, non-hazardous alternative method for analysis of several constituents based on one single spectrum of each sample, and it also offers the possibility for looking at the laboratory reference data critically. Evaluation of reference data to identify and exclude falsely analyzed samples can provide warning feedback to the reference laboratory, especially in the case of analyses where laboratory methods are not perfectly suited to the subjected material and there is an increased chance of laboratory error. PMID:27216674

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

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

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

  9. Connecting caddisworm silk structure and mechanical properties: combined infrared spectroscopy and mechanical analysis

    PubMed Central

    Ashton, Nicholas N.; Pan, Huaizhong; Stewart, Russell J.

    2016-01-01

    The underwater silk of an aquatic casemaking caddisfly larvae (Hesperophylax occidentalis) is viscoelastic, and displays distinct yield behaviour, large strain cycle hysteresis and near complete recovery of its initial strength and stiffness when unloaded. Yield followed by a stress plateau has been attributed to sequential rupture of serial Ca2+-cross-linked phosphoserine (pS) β-domains. Spontaneous recovery has been attributed to refolding of the Ca2+/pS domains powered by an elastic network. In this study, native Ca2+ ions were exchanged with other metal ions, followed by combined mechanical and FTIR analysis to probe the contribution of pS/metal ion complexes to silk mechanical properties. After exchange of Ca2+ with Na+, the fibres are soft elastomers and the infrared spectra are consistent with Cv3 symmetry of the – groups. Multivalent metal ions decreased the – symmetry and the symmetric stretching modes (vs) split in a manner characteristic of ordered phosphate compounds, such as phosphate minerals and lamellar bilayers of phosphatidic acid lipids. Integrated intensities of the vs bands, indicative of the metal ion's effect on transition dipole moment of the P–O bonds, and thereby the strength of the phosphate metal complex, increased in the order: Na+ < Mg2+ < Sr2+ < Ba2+ < Ca2+ < Eu3+ < La3+ < Zn2+ < Fe2+. With a subset of the metal ion series, the initial stiffness and yield stress of metal ion-exchanged fibres increased in the same order: establishing the link between phosphate transition dipole moments and silk fibre strength. PMID:27278649

  10. Connecting caddisworm silk structure and mechanical properties: combined infrared spectroscopy and mechanical analysis.

    PubMed

    Ashton, Nicholas N; Pan, Huaizhong; Stewart, Russell J

    2016-06-01

    The underwater silk of an aquatic casemaking caddisfly larvae (Hesperophylax occidentalis) is viscoelastic, and displays distinct yield behaviour, large strain cycle hysteresis and near complete recovery of its initial strength and stiffness when unloaded. Yield followed by a stress plateau has been attributed to sequential rupture of serial Ca(2+)-cross-linked phosphoserine (pS) β-domains. Spontaneous recovery has been attributed to refolding of the Ca(2+)/pS domains powered by an elastic network. In this study, native Ca(2+) ions were exchanged with other metal ions, followed by combined mechanical and FTIR analysis to probe the contribution of pS/metal ion complexes to silk mechanical properties. After exchange of Ca(2+) with Na(+), the fibres are soft elastomers and the infrared spectra are consistent with Cv3 symmetry of the -[Formula: see text] groups. Multivalent metal ions decreased the -[Formula: see text] symmetry and the symmetric stretching modes (vs) split in a manner characteristic of ordered phosphate compounds, such as phosphate minerals and lamellar bilayers of phosphatidic acid lipids. Integrated intensities of the vs bands, indicative of the metal ion's effect on transition dipole moment of the P-O bonds, and thereby the strength of the phosphate metal complex, increased in the order: Na(+) < Mg(2+) < Sr(2+) < Ba(2+) < Ca(2+) < Eu(3+) < La(3+) < Zn(2+) < Fe(2+) With a subset of the metal ion series, the initial stiffness and yield stress of metal ion-exchanged fibres increased in the same order: [Formula: see text] [Formula: see text] establishing the link between phosphate transition dipole moments and silk fibre strength. PMID:27278649

  11. Quantitative analysis of routine chemical constituents in tobacco by near-infrared spectroscopy and support vector machine.

    PubMed

    Zhang, Yong; Cong, Qian; Xie, Yunfei; JingxiuYang; Zhao, Bing

    2008-12-15

    It is important to monitor quality of tobacco during the production of cigarette. Therefore, in order to scientifically control the tobacco raw material and guarantee the cigarette quality, fast and accurate determination routine chemical of constituents of tobacco, including the total sugar, reducing sugar, Nicotine, the total nitrogen and so on, is needed. In this study, 50 samples of tobacco from different cultivation areas were surveyed by near-infrared (NIR) spectroscopy, and the spectral differences provided enough quantitative analysis information for the tobacco. Partial least squares regression (PLSR), artificial neural network (ANN), and support vector machine (SVM), were applied. The quantitative analysis models of 50 tobacco samples were studied comparatively in this experiment using PLSR, ANN, radial basis function (RBF) SVM regression, and the parameters of the models were also discussed. The spectrum variables of 50 samples had been compressed through the wavelet transformation technology before the models were established. The best experimental results were obtained using the (RBF) SVM regression with gamma=1.5, 1.3, 0.9, and 0.1, separately corresponds to total sugar, reducing sugar, Nicotine, and total nitrogen, respectively. Finally, compared with the back propagation (BP-ANN) and PLSR approach, SVM algorithm showed its excellent generalization for quantitative analysis results, while the number of samples for establishing the model is smaller. The overall results show that NIR spectroscopy combined with SVM can be efficiently utilized for rapid and accurate analysis of routine chemical compositions in tobacco. Simultaneously, the research can serve as the technical support and the foundation of quantitative analysis of other NIR applications. PMID:18538628

  12. [Study on the application of ridge regression to near-infrared spectroscopy quantitative analysis and optimum wavelength selection].

    PubMed

    Zhang, Man; Liu, Xu-Hua; He, Xiong-Kui; Zhang, Lu-Da; Zhao, Long-Lian; Li, Jun-Hui

    2010-05-01

    In the present paper, taking 66 wheat samples for testing materials, ridge regression technology in near-infrared (NIR) spectroscopy quantitative analysis was researched. The NIR-ridge regression model for determination of protein content was established by NIR spectral data of 44 wheat samples to predict the protein content of the other 22 samples. The average relative error was 0.015 18 between the predictive results and Kjeldahl's values (chemical analysis values). And the predictive results were compared with those values derived through partial least squares (PLS) method, showing that ridge regression method was deserved to be chosen for NIR spectroscopy quantitative analysis. Furthermore, in order to reduce the disturbance to predictive capacity of the quantitative analysis model resulting from irrelevant information, one effective way is to screen the wavelength information. In order to select the spectral information with more content information and stronger relativity with the composition or the nature of the samples to improve the model's predictive accuracy, ridge regression was used to select wavelength information in this paper. The NIR-ridge regression model was established with the spectral information at 4 wavelength points, which were selected from 1 297 wavelength points, to predict the protein content of the 22 samples. The average relative error was 0.013 7 and the correlation coefficient reached 0.981 7 between the predictive results and Kjeldahl's values. The results showed that ridge regression was able to screen the essential wavelength information from a large amount of spectral information. It not only can simplify the model and effectively reduce the disturbance resulting from collinearity information, but also has practical significance for designing special NIR analysis instrument for analyzing specific component in some special samples. PMID:20672604

  13. Quantitative analysis of routine chemical constituents in tobacco by near-infrared spectroscopy and support vector machine

    NASA Astrophysics Data System (ADS)

    Zhang, Yong; Cong, Qian; Xie, Yunfei; Yang, Jingxiu; Zhao, Bing

    2008-12-01

    It is important to monitor quality of tobacco during the production of cigarette. Therefore, in order to scientifically control the tobacco raw material and guarantee the cigarette quality, fast and accurate determination routine chemical of constituents of tobacco, including the total sugar, reducing sugar, Nicotine, the total nitrogen and so on, is needed. In this study, 50 samples of tobacco from different cultivation areas were surveyed by near-infrared (NIR) spectroscopy, and the spectral differences provided enough quantitative analysis information for the tobacco. Partial least squares regression (PLSR), artificial neural network (ANN), and support vector machine (SVM), were applied. The quantitative analysis models of 50 tobacco samples were studied comparatively in this experiment using PLSR, ANN, radial basis function (RBF) SVM regression, and the parameters of the models were also discussed. The spectrum variables of 50 samples had been compressed through the wavelet transformation technology before the models were established. The best experimental results were obtained using the (RBF) SVM regression with γ = 1.5, 1.3, 0.9, and 0.1, separately corresponds to total sugar, reducing sugar, Nicotine, and total nitrogen, respectively. Finally, compared with the back propagation (BP-ANN) and PLSR approach, SVM algorithm showed its excellent generalization for quantitative analysis results, while the number of samples for establishing the model is smaller. The overall results show that NIR spectroscopy combined with SVM can be efficiently utilized for rapid and accurate analysis of routine chemical compositions in tobacco. Simultaneously, the research can serve as the technical support and the foundation of quantitative analysis of other NIR applications.

  14. Potential of visible-near infrared spectroscopy combined with chemometrics for analysis of some constituents of coffee and banana residues.

    PubMed

    Rambo, M K D; Amorim, E P; Ferreira, M M C

    2013-05-01

    Banana (stalk, leaf, rhizome, rachis and stem) and coffee (leaf and husks) residues are promising feedstock for fuel and chemical production. In this work we show the potential of near-infrared spectroscopy (NIR) and multivariate analysis to replace reference methods in the characterization of some constituents of coffee and banana residues. The evaluated parameters were Klason lignin (KL), acid soluble lignin (ASL), total lignin (TL), extractives, moisture, ash and acid insoluble residue (AIR) contents of 104 banana residues (B) and 102 coffee (C) residues from Brazil. PLS models were built for banana (B), coffee (C) and pooled samples (B+C). The precision of NIR methodology was better (p<0.05) than the reference method for almost all the parameters, being worse for moisture. With the exception of ash (B and C) and ASL (C) content, which was predicted poorly (R(2)<0.80), the models for all the analytes exhibited R(2)>0.80. The range error ratios varied from 4.5 to 16.0. Based on the results of external validation, the statistical tests and figures of merit, NIR spectroscopy proved to be useful for chemical prediction of banana and coffee residues and can be used as a faster and more economical alternative to the standard methodologies. PMID:23601973

  15. Infrared spectroscopy study of irradiated PVDF

    SciTech Connect

    Chappa, Veronica; Grosso, Mariela del; Garcia Bermudez, Gerardo; Behar, Moni

    2007-10-26

    The effects induced by 1 MeV/amu ion irradiations were compared to those induced by 4-12 MeV/amu irradiations. Structural analysis with infrared spectroscopy (FTIR) was carried out on PVDF irradiated using C and He beams with different fluences. From these spectra it was observed, as a function of fluence, an overall destruction of the polymer, amorphization of the crystalline regions and the creation of in-chain unsaturations. The track dimensions were determined using a previously developed Monte Carlo simulation code and these results were compared to a semiempirical model.

  16. 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.

  17. 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).

  18. Pyrolysis analysis of the herbicide paraquat on cannabis by coupled gas chromatography-infrared spectroscopy.

    PubMed

    Beutler, J A; Varano, A; DerMarderosian, A

    1979-10-01

    Pyrolysis gas chromatography coupled with infrared identification of eluted peaks confirms that paraquat is pyrolyzed into chloromethane and 4,4'-dipyridyl at smoking temperatures and above. This reaction occurs at 610 degrees C to completion in small amounts in an inert atmosphere. The toxicity of 4,4'-dipyridyl remains to be determined. Pyrolysis of contaminated marijuana also produces the same two products, although detection at low limits is difficult with this procedure. PMID:541644

  19. HomER: a review of time-series analysis methods for near-infrared spectroscopy of the brain.

    PubMed

    Huppert, Theodore J; Diamond, Solomon G; Franceschini, Maria A; Boas, David A

    2009-04-01

    Near-infrared spectroscopy (NIRS) is a noninvasive neuroimaging tool for studying evoked hemodynamic changes within the brain. By this technique, changes in the optical absorption of light are recorded over time and are used to estimate the functionally evoked changes in cerebral oxyhemoglobin and deoxyhemoglobin concentrations that result from local cerebral vascular and oxygen metabolic effects during brain activity. Over the past three decades this technology has continued to grow, and today NIRS studies have found many niche applications in the fields of psychology, physiology, and cerebral pathology. The growing popularity of this technique is in part associated with a lower cost and increased portability of NIRS equipment when compared with other imaging modalities, such as functional magnetic resonance imaging and positron emission tomography. With this increasing number of applications, new techniques for the processing, analysis, and interpretation of NIRS data are continually being developed. We review some of the time-series and functional analysis techniques that are currently used in NIRS studies, we describe the practical implementation of various signal processing techniques for removing physiological, instrumental, and motion-artifact noise from optical data, and we discuss the unique aspects of NIRS analysis in comparison with other brain imaging modalities. These methods are described within the context of the MATLAB-based graphical user interface program, HomER, which we have developed and distributed to facilitate the processing of optical functional brain data. PMID:19340120

  20. HomER: a review of time-series analysis methods for near-infrared spectroscopy of the brain

    PubMed Central

    Huppert, Theodore J.; Diamond, Solomon G.; Franceschini, Maria A.; Boas, David A.

    2009-01-01

    Near-infrared spectroscopy (NIRS) is a noninvasive neuroimaging tool for studying evoked hemodynamic changes within the brain. By this technique, changes in the optical absorption of light are recorded over time and are used to estimate the functionally evoked changes in cerebral oxyhemoglobin and deoxyhemoglobin concentrations that result from local cerebral vascular and oxygen metabolic effects during brain activity. Over the past three decades this technology has continued to grow, and today NIRS studies have found many niche applications in the fields of psychology, physiology, and cerebral pathology. The growing popularity of this technique is in part associated with a lower cost and increased portability of NIRS equipment when compared with other imaging modalities, such as functional magnetic resonance imaging and positron emission tomography. With this increasing number of applications, new techniques for the processing, analysis, and interpretation of NIRS data are continually being developed. We review some of the time-series and functional analysis techniques that are currently used in NIRS studies, we describe the practical implementation of various signal processing techniques for removing physiological, instrumental, and motion-artifact noise from optical data, and we discuss the unique aspects of NIRS analysis in comparison with other brain imaging modalities. These methods are described within the context of the MATLAB-based graphical user interface program, HomER, which we have developed and distributed to facilitate the processing of optical functional brain data. PMID:19340120

  1. Interferometric near-infrared spectroscopy (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Borycki, Dawid; Kholiqov, Oybek; Chong, Shau Poh; Srinivasan, Vivek J.

    2016-03-01

    We introduce and implement interferometric near-infrared spectroscopy (iNIRS), which simultaneously extracts the optical and dynamic properties of turbid media from the analysis of the spectral interference fringe pattern. The spectral interference fringe pattern is measured using a Mach-Zehnder interferometer with a frequency swept narrow bandwidth light source such that the temporal intensity autocorrelations can be determined for all photon path lengths. This approach enables time-of-flight (TOF) resolved measurement of scatterer motion, which is a feature inaccessible in well-established diffuse correlation spectroscopy techniques. We prove this by analyzing intensity correlations of the light transmitted through diffusive fluid phantoms with photon random walks of up to 55 (approximately 110 scattering events) using laser sweep rates on the order of 100kHz. Thus, the results we present here advance diffuse optical methods by enabling simultaneous determination of depth-resolved optical properties and dynamics in highly scattering samples.

  2. Spectral analysis software improves confidence in plant and soil water stable isotope analyses performed by isotope ratio infrared spectroscopy (IRIS).

    PubMed

    West, A G; Goldsmith, G R; Matimati, I; Dawson, T E

    2011-08-30

    Previous studies have demonstrated the potential for large errors to occur when analyzing waters containing organic contaminants using isotope ratio infrared spectroscopy (IRIS). In an attempt to address this problem, IRIS manufacturers now provide post-processing spectral analysis software capable of identifying samples with the types of spectral interference that compromises their stable isotope analysis. Here we report two independent tests of this post-processing spectral analysis software on two IRIS systems, OA-ICOS (Los Gatos Research Inc.) and WS-CRDS (Picarro Inc.). Following a similar methodology to a previous study, we cryogenically extracted plant leaf water and soil water and measured the δ(2)H and δ(18)O values of identical samples by isotope ratio mass spectrometry (IRMS) and IRIS. As an additional test, we analyzed plant stem waters and tap waters by IRMS and IRIS in an independent laboratory. For all tests we assumed that the IRMS value represented the "true" value against which we could compare the stable isotope results from the IRIS methods. Samples showing significant deviations from the IRMS value (>2σ) were considered to be contaminated and representative of spectral interference in the IRIS measurement. Over the two studies, 83% of plant species were considered contaminated on OA-ICOS and 58% on WS-CRDS. Post-analysis, spectra were analyzed using the manufacturer's spectral analysis software, in order to see if the software correctly identified contaminated samples. In our tests the software performed well, identifying all the samples with major errors. However, some false negatives indicate that user evaluation and testing of the software are necessary. Repeat sampling of plants showed considerable variation in the discrepancies between IRIS and IRMS. As such, we recommend that spectral analysis of IRIS data must be incorporated into standard post-processing routines. Furthermore, we suggest that the results from spectral analysis be

  3. Laboratory far-infrared spectroscopy of terrestrial sulphides to support analysis of cosmic dust spectra

    NASA Astrophysics Data System (ADS)

    Brusentsova, T.; Peale, R. E.; Maukonen, D.; Figueiredo, P.; Harlow, G. E.; Ebel, D. S.; Nissinboim, A.; Sherman, K.; Lisse, C. M.

    2012-03-01

    As an aid in interpreting data from space far-infrared (far-IR) missions, such as the Herschel Space Observatory with its Photodetector Array Camera and Spectrometer, this paper presents spectroscopic studies of selected naturally occurring terrestrial sulphide minerals in the wavelength range 15-250 μm. The data can also be used to support the return from other, both past and planned, IR space missions, such as the Infrared Space Observatory, Spitzer, SOFIA, SPiCA and Millimetron. In this study, we present far-IR spectra for 11 natural sulphide minerals in the form of dispersed powders of micron particle dimensions. Samples of various sulphides from the American Museum of Natural History mineral collection were selected based on criteria of diversity and potential astrophysical relevancy, based on their identification in Stardust, in stratospheric interplanetary dust particle samples, or in meteorites. Mineral species include digenite, galena, alabandite, sphalerite, wurtzite, covellite, pyrrhotite, pyrite, marcasite, chalcopyrite and stibnite. Most of the sulphides examined possess prominent and characteristic features in the far-IR range. Spectra obtained are compared to those available from previous studies. Far-IR peak frequencies and mass absorption coefficient values are tabulated. Effects of particle size distribution, low temperature, and provenance on IR spectra are demonstrated for selected samples.

  4. Discrimination and chemical phylogenetic study of seven species of Dendrobium using infrared spectroscopy combined with cluster analysis

    NASA Astrophysics Data System (ADS)

    Luo, Congpei; He, Tao; Chun, Ze

    2013-04-01

    Dendrobium is a commonly used and precious herb in Traditional Chinese Medicine. The high biodiversity of Dendrobium and the therapeutic needs require tools for the correct and fast discrimination of different Dendrobium species. This study investigates Fourier transform infrared spectroscopy followed by cluster analysis for discrimination and chemical phylogenetic study of seven Dendrobium species. Despite the general pattern of the IR spectra, different intensities, shapes, peak positions were found in the IR spectra of these samples, especially in the range of 1800-800 cm-1. The second derivative transformation and alcoholic extracting procedure obviously enlarged the tiny spectral differences among these samples. The results indicated each Dendrobium species had a characteristic IR spectra profile, which could be used to discriminate them. The similarity coefficients among the samples were analyzed based on their second derivative IR spectra, which ranged from 0.7632 to 0.9700, among the seven Dendrobium species, and from 0.5163 to 0.9615, among the ethanol extracts. A dendrogram was constructed based on cluster analysis the IR spectra for studying the chemical phylogenetic relationships among the samples. The results indicated that D. denneanum and D. crepidatum could be the alternative resources to substitute D. chrysotoxum, D. officinale and D. nobile which were officially recorded in Chinese Pharmacopoeia. In conclusion, with the advantages of high resolution, speediness and convenience, the experimental approach can successfully discriminate and construct the chemical phylogenetic relationships of the seven Dendrobium species.

  5. Extraction of fast neuronal changes from multichannel functional near-infrared spectroscopy signals using independent component analysis

    NASA Astrophysics Data System (ADS)

    Morren, Geert; Wolf, Martin; Lemmerling, Philippe; Wolf, Ursula; Choi, Jee H.; Gratton, Enrico; De Lathauwer, Lieven; Van Huffel, Sabine

    2002-06-01

    Fast changes in the range of milliseconds in the optical properties of cerebral tissue, which are associated with brain activity, can be detected using non-invasive near-infrared spectroscopy (NIRS). These changes in light scattering are due to an alteration in the refractive index at neuronal membranes. The aim of this study was to develop highly sensitive data analysis algorithms to detect this fast signal, which is small compared to other physiological signals. A frequency-domain tissue oximeter, whose laser diodes were modulated at 110MHz was used. The amplitude, mean intensity and phase of the modulated optical signal was measured at 96Hz sample rate. The probe consisting of 4 crossed source detector pairs was placed above the motor cortex, contralateral to the hand performing a tapping exercise consisting of alternating rest- and tapping periods of 20s each. The tapping frequency, which was set to 3.55Hz or 2.5 times the heart rate of the subject to avoid the influence of harmonics on the signal, could not be observed in any of the individual signals measured by the detectors. An adaptive filter was used to remove the arterial pulsatility from the optical signals. Independent Component Analysis allowed to separate signal components in which the tapping frequency was clearly visible.

  6. Confirmation of brand identity of a Trappist beer by mid-infrared spectroscopy coupled with multivariate data analysis.

    PubMed

    Engel, Jasper; Blanchet, Lionel; Buydens, Lutgarde M C; Downey, Gerard

    2012-09-15

    Authentication of foods is of importance both to consumers and producers for e.g. confidence in label descriptions and brand protection, respectively. The authentication of beers has received limited attention and in most cases only small data sets were analysed. In this study, Fourier-transform infrared attenuated total reflectance (FT-IR ATR) spectroscopy was applied to a set of 267 beers (53 different brands) to confirm claimed identity for samples of a single beer brand based on their spectral profiles. Skewness-adjusted robust principal component analysis (ROBPCA) was deployed to detect outliers in the data. Subsequently, extended canonical variates analysis (ECVA) was used to reduce the dimensionality of the data while simultaneously achieving maximum class separation. Finally, the reduced data were used as inputs to various linear and non-linear classifiers. Work focused on the specific identification of Rochefort 8° (a Trappist beer) and both direct and indirect (using an hierarchical approach) identification strategies were studied. For the classification problems Rochefort vs. non-Rochefort, Rochefort 8° vs. non-Rochefort 8° and Rochefort 8° vs. Rochefort 6° and 10°, correct prediction abilities of 93.8%, 93.3% and 97.3%, respectively were achieved. PMID:22967575

  7. Classification of Colletotrichum coccodes isolates into vegetative compatibility groups using infrared attenuated total reflectance spectroscopy and multivariate analysis.

    PubMed

    Salman, A; Shufan, E; Tsror, L; Moreh, R; Mordechai, S; Huleihel, M

    2014-07-01

    In this study the potential of infrared (IR) spectroscopy for the classification of Colletotrichum coccodes (C. coccodes) isolates into vegetative compatibility groups (VCGs) was evaluated. Isolates which belong to the same VCG may have similar pathological and physiological traits that differ from those that are not assigned to the same VCG. Early classification of isolates into VCGs is of a great importance for a better understanding of the epidemiology of the disease and improves its control. The main goal of the present study was to classify 14 isolates of C. coccodes into VCGs and differentiate between them, based on their IR absorption spectra as obtained by the FTIR-ATR sampling technique. Advanced statistical and mathematical methods, including Principal Component Analysis (PCA) and Linear Discriminant Analysis (LDA), were applied to the spectra after manipulation. The results show that it is possible to assign the isolates into VCGs with more than 90% success based on the wavenumber low region (1800-800 cm(-1)) and using 15 PCs. However, on the isolate level, the best differentiation results were obtained using PCA (15 PCs) and LDA for the combined regions (2990-2800 cm(-1), 1800-800 cm(-1)), with identification success rates of 87.2%. PMID:24582779

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

    NASA Astrophysics Data System (ADS)

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

    2014-08-01

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

  9. 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)

  10. Validation of a multipoint near-infrared spectroscopy method for in-line moisture content analysis during freeze-drying.

    PubMed

    Kauppinen, Ari; Toiviainen, Maunu; Lehtonen, Marko; Järvinen, Kristiina; Paaso, Janne; Juuti, Mikko; Ketolainen, Jarkko

    2014-07-01

    This study assessed the validity of a multipoint near-infrared (NIR) spectroscopy method for in-line moisture content analysis during a freeze-drying process. It is known that the moisture content affects the stability of a freeze-dried product and hence it is a major critical quality attribute. Therefore assessment of the validity of an analytical method for moisture content determination is vital to ensure the quality of the final product. An aqueous sucrose solution was used as the model formulation of the study. The NIR spectra were calibrated to the moisture content using partial least squares (PLS) regression with coulometric Karl Fischer (KF) titration as the reference method. Different spectral preprocessing methods were compared for the PLS models. A calibration model transfer protocol was established to enable the use of the method in the multipoint mode. The accuracy profile was used as a decision tool to determine the validity of the method. The final PLS model, in which NIR spectra were preprocessed with standard normal variate transformation (SNV), resulted in low root mean square error of prediction value of 0.04%-m/v, i.e. evidence of sufficient overall accuracy of the model. The validation results revealed that the accuracy of the model was acceptable within the moisture content range 0.16-0.70%-m/v that is specific for the latter stages of the freeze-drying process. In addition, the results demonstrated the method's reliable in-process performance and robustness. Thus, the multipoint NIR spectroscopy method was proved capable of providing in-line evaluation of moisture content and it is readily available for use in laboratory scale freeze-drying research and development. PMID:24699368

  11. Quantitative analysis of mebendazole polymorphs in pharmaceutical raw materials using near-infrared spectroscopy.

    PubMed

    da Silva, Vitor H; Gonçalves, Jacqueline L; Vasconcelos, Fernanda V C; Pimentel, M Fernanda; Pereira, Claudete F

    2015-11-10

    This work evaluates the feasibility of using NIR spectroscopy for quantification of three polymorphs of mebendazole (MBZ) in pharmaceutical raw materials. Thirty ternary mixtures of polymorphic forms of MBZ were prepared, varying the content of forms A and C from 0 to 100% (w/w), and for form B from 0 to 30% (w/w). Reflectance NIR spectra were used to develop partial least square (PLS) regression models using all spectral variables and the variables with significant regression coefficients selected by the Jack-Knife algorithm (PLS/JK). MBZ polymorphs were quantified with RMSEP values of 2.37% w/w, 1.23% w/w and 1.48% w/w for polymorphs A, B and C, respectively. This is an easy, fast and feasible method for monitoring the quality of raw pharmaceutical materials of MBZ according to polymorph purity. PMID:26320077

  12. Infrared Laser Spectroscopy, 1980-1983

    NASA Astrophysics Data System (ADS)

    McDowell, Robin S.

    1983-11-01

    The text for the Short Course on Infrared Laser Spectroscopy given at the Los Alamos Conference on Optics '83 is R. S. McDowell, "Vibrational Spectroscopy Using Tunable Lasers," in Vibrational Spectra and Structure, J. R. Durig, ed. (Elsevier, Amsterdam, 1981) 10, 1-151, which includes references through 1979. The present paper summarizes progress in this field from 1980 to early 1983.

  13. Near-infrared spectroscopy (NIRS) and chemometric analysis of Malaysian and UK paracetamol tablets: a spectral database study.

    PubMed

    Said, Mazlina M; Gibbons, Simon; Moffat, Anthony C; Zloh, Mire

    2011-08-30

    The influx of medicines from different sources into healthcare systems of developing countries presents a challenge to monitor their origin and quality. The absence of a repository of reference samples or spectra prevents the analysis of tablets by direct comparison. A set of paracetamol tablets purchased in Malaysian pharmacies were compared to a similar set of sample purchased in the UK using near-infrared spectroscopy (NIRS). Additional samples of products containing ibuprofen or paracetamol in combination with other actives were added to the study as negative controls. NIR spectra of the samples were acquired and compared by using multivariate modeling and classification algorithms (PCA/SIMCA) and stored in a spectral database. All analysed paracetamol samples contained the purported active ingredient with only 1 out of 20 batches excluded from the 95% confidence interval, while the negative controls were clearly classified as outliers of the set. Although the substandard products were not detected in the purchased sample set, our results indicated variability in the quality of the Malaysian tablets. A database of spectra was created and search methods were evaluated for correct identification of tablets. The approach presented here can be further developed as a method for identifying substandard pharmaceutical products. PMID:21645600

  14. Application of visible/near-infrared reflectance spectroscopy to uranium ore concentrates for nuclear forensic analysis and attribution.

    PubMed

    Klunder, Gregory L; Plaue, Jonathan W; Spackman, Paul E; Grant, Patrick M; Lindvall, Rachel E; Hutcheon, Ian D

    2013-09-01

    Uranium ore concentrates (UOCs) are produced at mining facilities from the various types of uranium-bearing ores using several processes that can include different reagents, separation procedures, and drying conditions. The final UOC products can consist of different uranium species, which are important to identify to trace interdicted samples back to their origins. Color has been used as a simple indicator; however, visual determination is subjective and no chemical information is provided. In this work, we report the application of near-infrared (NIR) spectroscopy as a non-contact, non-destructive method to rapidly analyze UOC materials for species and/or process information. Diffuse reflectance spectra from 350 to 2500 nm were measured from a number UOC samples that were also characterized by X-ray diffraction. Combination and overtone bands were used to identify the amine and hydroxyl-containing species, such as ammonium uranates or ammonium uranyl carbonate, while other uranium oxide species (e.g., uranium trioxide [UO3] and triuranium octoxide [U3O8]) exhibit absorption bands arising from crystal field effects and electronic transitions. Principal component analysis was used to classify the different UOC materials. PMID:24067636

  15. Structural analysis of lignin residue from black liquor and its thermal performance in thermogravimetric-Fourier transform infrared spectroscopy.

    PubMed

    Hu, Jun; Xiao, Rui; Shen, Dekui; Zhang, Huiyan

    2013-01-01

    Structural characteristics of benzene-ethanol-extracted lignin (BEL) and acetone-extracted lignin (AL) precipitated from black liquor were identified by elemental analysis, FTIR, (13)C NMR, and (1)H NMR, while the thermal behaviors were examined with thermogravimetric-Fourier transform infrared spectroscopy (TG-FTIR). The frequency of β-O-4 bonds per 100 C9 monomeric units was 28 and 17 for BEL and AL. Two-stage pyrolysis processes were observed for the two lignins. The mass loss rate of the initial solvent evolution stage (110-180 °C) of BEL was greater than that of AL. The two lignins presented slightly different mass loss curves and evolution profiles of gases in the main pyrolysis stage (280-500 °C). A global kinetic model was proposed for lignin pyrolysis and activation energies of 39.5 and 38.8 kJ/mol was obtained for BEL and AL. The results enhance understanding of lignin pyrolysis and facilitate commercial utilization of black-liquor lignin. PMID:23220109

  16. Simultaneous blood flow and blood oxygenation measurements using a combination of diffuse speckle contrast analysis and near-infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Seong, Myeongsu; Phillips, Zephaniah; Mai, Phuong Minh; Yeo, Chaebeom; Song, Cheol; Lee, Kijoon; Kim, Jae Gwan

    2016-02-01

    A combined diffuse speckle contrast analysis (DSCA)-near-infrared spectroscopy (NIRS) system is proposed to simultaneously measure qualitative blood flow and blood oxygenation changes in human tissue. The system employs an optical switch to alternate two laser sources at two different wavelengths and a CCD camera to capture the speckle image. Therefore, an optical density can be measured from two wavelengths for NIRS measurements and a speckle contrast can be calculated for DSCA measurements. In order to validate the system, a flow phantom test and an arm occlusion protocol for arterial and venous occlusion were performed. Shorter exposure times (<1 ms) show a higher drop (between 50% and 66%) and recovery of 1/KS2 values after occlusion (approximately 150%), but longer exposure time (3 ms) shows more consistent hemodynamic changes. For four subjects, the 1/KS2 values dropped to an average of 82.1±4.0% during the occlusion period and the average recovery of 1/KS2 values after occlusion was 109.1±0.8%. There was also an approximately equivalent amplitude change in oxyhemoglobin (OHb) and deoxyhemoglobin (RHb) during arterial occlusion (max RHb=0.0085±0.0024 mM/DPF, min OHb=-0.0057±0.0044 mM/DPF). The sensitivity of the system makes it a suitable modality to observe qualitative hemodynamic trends during induced physiological changes.

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

    PubMed

    O'Callahan, Brian T; Lewis, William E; Möbius, Silke; Stanley, Jared C; Muller, Eric A; Raschke, Markus B

    2015-12-14

    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 attainable near-field signal levels in s-SNOM in general. The use of a thermal emitter as an IR source thus opens s-SNOM for routine chemical FTIR nano-spectroscopy. PMID:26698997

  18. Vasorelaxation Study and Tri-Step Infrared Spectroscopy Analysis of Malaysian Local Herbs

    PubMed Central

    Tan, Chu Shan; Loh, Yean Chun; Ahmad, Mariam; Zaini Asmawi, Mohd.; Yam, Mun Fei

    2016-01-01

    Objectives: The aim of this paper is to investigate the activities of Malaysian local herbs (Clinacanthus nutans Lindau, Strobilanthes crispus, Murdannia bracteata, Elephantopus scaber Linn., Pereskia bleo, Pereskia grandifolia Haw., Vernonia amygdalina, and Swietenia macrophylla King) for anti-hypertensive and vasorelaxant activity. An infrared (IR) macro-fingerprinting technique consisting of conventional fourier transform IR (FTIR), second-derivative IR (SD-IR), and two-dimensional correlation IR (2D-correlation IR) analyses were used to determine the main constituents and the fingerprints of the Malaysian local herbs. Methods: The herbs were collected, ground into powder form, and then macerated by using three different solvents: distilled water, 50% ethanol, and 95% ethanol, respectively. The potentials of the extracts produced from these herbs for use as vasorelaxants were determined. Additionally, the fingerprints of these herbs were analyzed by using FTIR spectra, SD-IR spectra, and 2D-correlation IR spectra in order to identify their main constituents and to provide useful information for future pharmacodynamics studies. Results: Swietenia macrophylla King has the highest potential in terms of vasorelaxant activity, followed by Vernonia amygdalina, Pereskia bleo, Strobilanthes crispus, Elephantopus scaber Linn., Pereskia grandifolia Haw., Clinacanthus nutans Lindau, and Murdannia bracteata. The tri-step IR macro-fingerprint of the herbs revealed that most of them contained proteins. Pereskia bleo and Pereskia grandifolia Haw. were found to contain calcium oxalate while Swietenia macrophylla King was found to contain large amounts of flavonoids. Conclusion: The flavonoid content of the herbs affects their vasorelaxant activity, and the tri-step IR macro- fingerprint method can be used as an analytical tool to determine the activity of a herbal medicine in terms of its vasorelaxant effect. PMID:27386148

  19. Discrimination of Wild Paris Based on Near Infrared Spectroscopy and High Performance Liquid Chromatography Combined with Multivariate Analysis

    PubMed Central

    Zhao, Yanli; Zhang, Ji; Yuan, Tianjun; Shen, Tao; Li, Wei; Yang, Shihua; Hou, Ying; Wang, Yuanzhong; Jin, Hang

    2014-01-01

    Different geographical origins and species of Paris obtained from southwestern China were discriminated by near infrared (NIR) spectroscopy and high performance liquid chromatography (HPLC) combined with multivariate analysis. The NIR parameter settings were scanning (64 times), resolution (4 cm−1), scanning range (10000 cm−1∼4000 cm−1) and parallel collection (3 times). NIR spectrum was optimized by TQ 8.6 software, and the ranges 7455∼6852 cm−1 and 5973∼4007 cm−1 were selected according to the spectrum standard deviation. The contents of polyphyllin I, polyphyllin II, polyphyllin VI, and polyphyllin VII and total steroid saponins were detected by HPLC. The contents of chemical components data matrix and spectrum data matrix were integrated and analyzed by partial least squares discriminant analysis (PLS-DA). From the PLS-DA model of NIR spectrum, Paris samples were separated into three groups according to the different geographical origins. The R2X and Q2Y described accumulative contribution rates were 99.50% and 94.03% of the total variance, respectively. The PLS-DA model according to 12 species of Paris described 99.62% of the variation in X and predicted 95.23% in Y. The results of the contents of chemical components described differences among collections quantitatively. A multivariate statistical model of PLS-DA showed geographical origins of Paris had a much greater influence on Paris compared with species. NIR and HPLC combined with multivariate analysis could discriminate different geographical origins and different species. The quality of Paris showed regional dependence. PMID:24558477

  20. Remote sensing by infrared heterodyne spectroscopy

    NASA Technical Reports Server (NTRS)

    Kostiuk, T.; Mumma, M. J.

    1983-01-01

    The use of infrared heterodyne spectrocopy for the study of planetary atmospheres is discussed. Infrared heterodyne spectroscopy provides a convenient and sensitive method for measuring the true intensity profiles of atmospheric spectral lines. Application of radiative transfer theory to measured lineshapes can then permit the study of molecular abundances, temperatures, total pressures, excitation conditions, and dynamics of the regions of line formation. The theory of formation of atmospheric spectral lines and the retrieval of the information contained in these molecular lines is illustrated. Notable successes of such retrievals from infrared heterodyne measurements on Venus, Mars, Jupiter and the Earth are given. A discussion of developments in infrared heterodyne technology is also presented.

  1. 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.

  2. Laboratory Far-infrared Spectroscopy Of Terrestrial Phyllosilicates To Support Analysis Of Cosmic Dust Spectra.

    NASA Astrophysics Data System (ADS)

    Yesiltas, Mehmet; Brusentsova, T.; Peale, R.; Maukonen, D.; Figueiredo, P.; Harlow, G. H.; Ebel, D. S.; Nissinboim, A.; Sherman, K.; Lisse, C. M.

    2012-01-01

    Poster Abstract: 219th AAS Meeting M. Yesiltas1, T. Brusentsova1, R. E. Peale1, D. Maukonen1, P. Figueiredo1, G. E. Harlow2, D. S. Ebel2, A. Nissinboim2, K. Sherman2, and C. M. Lisse3 Remote spectral detection of hydrated minerals is of general interest in the solar system and dusty circumstellar disks. This paper presents spectroscopy of terrestrial phyllosilicate minerals in the wavelength range 15 - 250 µm to support interpretation of returned data from far-IR space-missions such as the Herschel Space Observatory. The far-IR spectral region beyond 15 micron wavelength is especially diagnostic of mineral composition and crystal structure. Relatively little far-IR spectral data exists in the literature on suitably-characterized naturally-occurring phyllosilicate minerals in the wavelength range 60-210 microns corresponding to the PACS instrument of Herschel Space Observatory. Extending the database of laboratory far-IR spectra of terrestrial mineral analogs is therefore desirable and timely. Seventeen phyllosilicate minerals expected in various astronomical environments were sampled from the American Museum of Natural History for diversity and astrophysical relevancy, based on their identification in Stardust, in stratospheric IDP samples, or in meteorites. These include serpentines (Antigorite and Chrysotile), smectites (Talc, Pyrophyllite, Vermiculite, Montmorillonite, Beidellite, Saponite, Nontronite and Hectorite), chlorites (Clinochlore), micas (Muscovite, Paragonite, Margarite, Clintonite, Biotite and Illite), and kaolinites (Dickite, Nacrite, Kaolinite, Halloysite, Attapulgite and Sepiolite). Spectra of micron-sized powder suspensions in polyethelyne pellets reveal prominent and characteristic far-IR features, which differ significantly in some cases from already published spectra, where available. Acknowledgements : This research was supported by NASA-JPL Contract # 1327221. 1Department of Physics, University of Central Florida, Orlando FL 32816 USA2

  3. Mass Spectrometry and Fourier Transform Infrared Spectroscopy for Analysis of Biological Materials

    SciTech Connect

    Anderson, Timothy J.

    2014-12-01

    Time-of-flight mass spectrometry along with statistical analysis was utilized to study metabolic profiles among rats fed resistant starch (RS) diets. Fischer 344 rats were fed four starch diets consisting of 55% (w/w, dbs) starch. A control starch diet consisting of corn starch was compared against three RS diets. The RS diets were high-amylose corn starch (HA7), HA7 chemically modified with octenyl succinic anhydride, and stearic-acid-complexed HA7 starch. A subgroup received antibiotic treatment to determine if perturbations in the gut microbiome were long lasting. A second subgroup was treated with azoxymethane (AOM), a carcinogen. At the end of the eight week study, cecal and distal-colon contents samples were collected from the sacrificed rats. Metabolites were extracted from cecal and distal colon samples into acetonitrile. The extracts were then analyzed on an accurate-mass time-of-flight mass spectrometer to obtain their metabolic profile. The data were analyzed using partial least-squares discriminant analysis (PLS-DA). The PLS-DA analysis utilized a training set and verification set to classify samples within diet and treatment groups. PLS-DA could reliably differentiate the diet treatments for both cecal and distal colon samples. The PLS-DA analyses of the antibiotic and no antibiotic treated subgroups were well classified for cecal samples and modestly separated for distal-colon samples. PLS-DA analysis had limited success separating distal colon samples for rats given AOM from those not treated; the cecal samples from AOM had very poor classification. Mass spectrometry profiling coupled with PLS-DA can readily classify metabolite differences among rats given RS diets.

  4. 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

  5. Application of thermogravimetric Fourier transform infrared spectroscopy (TG-FTIR) to the analysis of oxygen functional groups in coal

    SciTech Connect

    L. Giroux; J.-P. Charland; J.A. MacPhee

    2006-10-15

    This paper attempts to relate oxygen-containing gases H{sub 2}O, CO{sub 2}, and CO evolved during pyrolysis of the Argonne premium coals to oxygen-containing functional groups as a function of rank. Our approach to functional group analysis of oxygen-containing species in coal has been to use a pyrolysis technique, thermogravimetric Fourier transform infrared spectroscopy (TG-FTIR), involving thermogravimetric analysis with the measurement of the gaseous decomposition products via IR detection. Under suitable heating conditions, TG-FTIR pyrolysis of a coal sample in a stream of inert gas has been shown to expel quantitatively all of the organic oxygen in the form of H{sub 2}O, CO{sub 2}, and CO, and consequently, this technique can be effectively applied for determining the total oxygen content. Focusing on the Argonne premium coals, which cover a wide range in rank between lignite (Ro = 0.25) and low-volatile bituminous (Ro = 1.68), TG-FTIR provided complex pyrolysis profiles of oxygen-containing gases, which yield information on the sources of the different peaks observed in coal as a function of rank from a chemical-structure standpoint. Deconvolution of the complex profiles was performed to assign peaks to the different sources of oxygen-containing gases. Model polymers containing various oxygen functional groups in aliphatic and/or aromatic molecular environments were also pyrolyzed by TG-FTIR in an attempt to assign peaks in the gas evolution profiles of the Argonne premium coals. Although complex evolution profiles were observed for the three oxygen-containing gas species H{sub 2}O, CO{sub 2}, and CO in the Argonne premium coals, the strength of the TG-FTIR technique in revealing both similarities and differences in profiles depending upon the coal rank was evident. 19 refs., 6 figs., 9 tabs.

  6. Buccal microbiology analyzed by infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    de Abreu, Geraldo Magno Alves; da Silva, Gislene Rodrigues; Khouri, Sônia; Favero, Priscila Pereira; Raniero, Leandro; Martin, Airton Abrahão

    2012-01-01

    Rapid microbiological identification and characterization are very important in dentistry and medicine. In addition to dental diseases, pathogens are directly linked to cases of endocarditis, premature delivery, low birth weight, and loss of organ transplants. Fourier Transform Infrared Spectroscopy (FTIR) was used to analyze oral pathogens Aggregatibacter actinomycetemcomitans ATCC 29523, Aggregatibacter actinomycetemcomitans-JP2, and Aggregatibacter actinomycetemcomitans which was clinically isolated from the human blood-CI. Significant spectra differences were found among each organism allowing the identification and characterization of each bacterial species. Vibrational modes in the regions of 3500-2800 cm-1, the 1484-1420 cm-1, and 1000-750 cm-1 were used in this differentiation. The identification and classification of each strain were performed by cluster analysis achieving 100% separation of strains. This study demonstrated that FTIR can be used to decrease the identification time, compared to the traditional methods, of fastidious buccal microorganisms associated with the etiology of the manifestation of periodontitis.

  7. Transmission infrared spectroscopy as a probe of Nafion film structure: analysis of spectral regions fundamental to understanding hydration effects.

    PubMed

    Korzeniewski, Carol; Snow, David E; Basnayake, Rukma

    2006-06-01

    Transmission infrared spectroscopy was applied to investigate properties of the perfluorosulfonated polymer Nafion. Measurements were made on thin films formed by casting the polymer from solution onto ZnSe windows. Effects of water vapor permeation were studied. A complex band structure between 1350 and 1100 cm(-1) was analyzed qualitatively by fitting the region to Gaussian functions. Features associated with vibrational modes of -CF(2) and -SO(3)(-) groups were identified and observed to be sensitive to film hydration. The intensities of bands for the -SO(3)(-) modes increased with film hydration, while bands assignable to -CF(2) modes decreased. The results were applied to interpret infrared difference spectra of Nafion and shed light on the complicated features that appear. Vibrational bands for water were also examined. In partially hydrated films, the stretching mode of the free -OH group for interfacial water present in pores and channels of the polymer and bands for hydrated proton clusters were detected. PMID:16808860

  8. 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. PMID:18925993

  9. Differentiation of Organically and Conventionally Grown Tomatoes by Chemometric Analysis of Combined Data from Proton Nuclear Magnetic Resonance and Mid-infrared Spectroscopy and Stable Isotope Analysis.

    PubMed

    Hohmann, Monika; Monakhova, Yulia; Erich, Sarah; Christoph, Norbert; Wachter, Helmut; Holzgrabe, Ulrike

    2015-11-01

    Because the basic suitability of proton nuclear magnetic resonance spectroscopy ((1)H NMR) to differentiate organic versus conventional tomatoes was recently proven, the approach to optimize (1)H NMR classification models (comprising overall 205 authentic tomato samples) by including additional data of isotope ratio mass spectrometry (IRMS, δ(13)C, δ(15)N, and δ(18)O) and mid-infrared (MIR) spectroscopy was assessed. Both individual and combined analytical methods ((1)H NMR + MIR, (1)H NMR + IRMS, MIR + IRMS, and (1)H NMR + MIR + IRMS) were examined using principal component analysis (PCA), partial least squares discriminant analysis (PLS-DA), linear discriminant analysis (LDA), and common components and specific weight analysis (ComDim). With regard to classification abilities, fused data of (1)H NMR + MIR + IRMS yielded better validation results (ranging between 95.0 and 100.0%) than individual methods ((1)H NMR, 91.3-100%; MIR, 75.6-91.7%), suggesting that the combined examination of analytical profiles enhances authentication of organically produced tomatoes. PMID:26457410

  10. Flap monitoring using infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Keller, Alex; Wright, Leigh P.; Elmandjra, Mohamed; Mao, Jian-min

    2006-02-01

    We report results of clinical trials on flap monitoring in 65 plastic surgeries. Hemoglobin oxygen saturation of flap tissue (StO II) was monitored non-invasively by using ODISsey TM tissue oximeter, an infrared spectroscopic device. StO II measurements were conducted both intra-operatively and post-operatively. From the intra-operative measurements, we observed that StO II values dropped when the main blood vessels supplying the flap were clamped in surgery, and that StO II jumped after anastomosis to a value close to its pre-operative value. From post-operative monitoring measurements for the 65 flap cases, each lasted two days or so, we found that the StO II values approach to a level close to the baseline if the surgery was successful, and that the StO II value dropped to a value below 30% if there is a perfusion compromise, such as vascular thrombosis.

  11. Infrared spectroscopy of ionic clusters

    SciTech Connect

    Price, J.M. . Dept. of Chemistry Lawrence Berkeley Lab., CA )

    1990-11-01

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

  12. 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

  13. Stratospheric and mesospheric pressure-temperature profiles from rotational analysis of CO2 lines in atmospheric trace molecule spectroscopy/ATLAS 1 infrared solar occultation spectra

    NASA Technical Reports Server (NTRS)

    Stiller, G. P.; Gunson, M. R.; Lowes, L. L.; Abrams, M. C.; Raper, O. F.; Farmer, C. B.; Zander, R.; Rinsland, C. P.

    1995-01-01

    A simple, classical, and expedient method for the retrieval of atmospheric pressure-temperature profiles has been applied to the high-resolution infrared solar absorption spectra obtained with the atmospheric trace molecule spectroscopy (ATMOS) instrument. The basis for this method is a rotational analysis of retrieved apparent abundances from CO2 rovibrational absorption lines, employing existing constituent concentration retrieval software used in the analysis of data returned by ATMOS. Pressure-temperature profiles derived from spectra acquired during the ATLAS 1 space shuttle mission of March-April 1992 are quantitatively evaluated and compared with climatological and meteorological data as a means of assessing the validity of this approach.

  14. Stratospheric and mesospheric pressure-temperature profiles from rotational analysis of CO2 lines in atmospheric trace molecule spectroscopy/ATLAS 1 infrared solar occultation spectra

    SciTech Connect

    Stiller, G.P.; Gunson, M.R.; Lowes, L.L.; Abrams, M.C.; Raper, O.F.; Farmer, C.B.; Zander, R.; Rinsland, C.P. |||

    1995-02-01

    A simple, classical, and expedient method for the retrieval of atmospheric pressure-temperature profiles has been applied to the high-resolution infrared solar absorption spectra obtained with the atmospheric trace molecule spectroscopy (ATMOS) instrument. The basis for this method is a rotational analysis of retrieved apparent abundances from CO2 rovibrational absorption lines, employing existing constituent concentration retrieval software used in the analysis of data returned by ATMOS. Pressure-temperature profiles derived from spectra acquired during the ATLAS 1 space shuttle mission of March-April 1992 are quantitatively evaluated and compared with climatological and meteorological data as a means of assessing the validity of this approach.

  15. Infrared Absorption Spectroscopy Measurement of SOx using Tunable Infrared Laser

    NASA Astrophysics Data System (ADS)

    Fukuchi, Tetsuo

    The absorption characteristics of sulfur dioxide (SO2) and sulfur trioxide (SO3) in the infrared region were measured using a quantum cascade laser and an absorption cell of length 1 m heated to 150°C. The laser was scanned over the wavelength range 6.9-7.4 μm, which included the absorption bands of SO2 and SO3. Measurement results showed that the absorption bands of SO2 and SO3 partially overlapped, with peaks at 7.28 μm and 7.35 μm for SO2 and 7.14 μm and 7.25 μm for SO3. These results showed the possbility of using infrared laser absorption spectroscopy for measurement of sulfur oxides (SOx) in flue gas. For SO3 measurement, infrared absorption spectroscopy was shown to be more suitable than ultraviolet absorption spectroscopy. The absorption characteristics of open air in the same wavelength region showed that the interference due to water vapor must be efficiently removed to perform SOx measurement in flue gas.

  16. Measurement of lipid supplements in poultry feed by infrared spectroscopy

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Rapid measurement of a fatty acid supplement in poultry feed formulations was performed using near infrared (NIR) spectroscopy with chemometric analysis. A standard feed formulation was amended with up to 10 wt% fatty acid supplement containing docosahexaenoic acid (DHA) and scanned from 10,000 cm-1...

  17. Application of near-infrared spectroscopy combined with multivariate analysis in monitoring of crude heparin purification process

    NASA Astrophysics Data System (ADS)

    Zang, Hengchang; Wang, Jinfeng; Li, Lian; Zhang, Hui; Jiang, Wei; Wang, Fengshan

    2013-05-01

    Ion-exchange chromatography is a widely used purification technology in the heparin manufacturing process. To improve the efficiency and understand the process directly, a rapid and equally precise method needs to be developed to measure heparin concentration in chromatography process. Here, two robust partial least squares regression (PLS-R) models were established for quantification of heparin based on the near-infrared (NIR) spectroscopy with 80 samples of adsorption process and 76 samples of elution process. Several variables selection algorithms, including correlation coefficient method, successive projection algorithm (SPA) and interval partial least squares (iPLSs), were performed to remove non-informative variables. The results showed that the correlation coefficient of validation (Rp) and the residual predictive deviation (RPD) corresponded to 0.957 and 3.4472 for adsorption process, 0.968 and 3.9849 for elution process, respectively. The approach was found considerable potential for real-time monitoring the heparin concentration of chromatography process.

  18. Infrared microcalorimetric spectroscopy using uncooled thermal detectors

    SciTech Connect

    Datskos, P.G. |; Rajic, S.; Datskou, I.; Egert, C.M.

    1997-10-01

    The authors have investigated a novel infrared microcalorimetric spectroscopy technique that can be used to detect the presence of trace amounts of target molecules. The chemical detection is accomplished by obtaining the infrared photothermal spectra of molecules absorbed on the surface of an uncooled thermal detector. Traditional gravimetric based chemical detectors (surface acoustic waves, quartz crystal microbalances) require highly selective coatings to achieve chemical specificity. In contrast, infrared microcalorimetric based detection requires only moderately specific coatings since the specificity is a consequence of the photothermal spectrum. They have obtained infrared photothermal spectra for trace concentrations of chemical analytes including diisopropyl methylphosphonate (DIMP), 2-mercaptoethanol and trinitrotoluene (TNT) over the wavelength region2.5 to 14.5 {micro}m. They found that in the wavelength region 2.5 to 14.5 {micro}m DIMP exhibits two strong photothermal peaks. The photothermal spectra of 2-mercaptoethanol and TNT exhibit a number of peaks in the wavelength region 2.5 to 14.5 {micro}m and the photothermal peaks for 2-mercaptoethanol are in excellent agreement with infrared absorption peaks present in its IR spectrum. The photothermal response of chemical detectors based on microcalorimetric spectroscopy has been found to vary reproducibly and sensitively as a consequence of adsorption of small number of molecules on a detector surface followed by photon irradiation and can be used for improved chemical characterization.

  19. A rapid qualitative and quantitative evaluation of grape berries at various stages of development using Fourier-transform infrared spectroscopy and multivariate data analysis.

    PubMed

    Musingarabwi, Davirai M; Nieuwoudt, Hélène H; Young, Philip R; Eyéghè-Bickong, Hans A; Vivier, Melané A

    2016-01-01

    Fourier transform (FT) near-infrared (NIR) and attenuated total reflection (ATR) FT mid-infrared (MIR) spectroscopy were used to qualitatively and quantitatively analyse Vitis vinifera L. cv Sauvignon blanc grape berries. FT-NIR and ATR FT-MIR spectroscopy, coupled with spectral preprocessing and multivariate data analysis (MVDA), provided reliable methods to qualitatively assess berry samples at five distinct developmental stages: green, pre-véraison, véraison, post-véraison and ripe (harvest), without any prior metabolite extraction. Compared to NIR spectra, MIR spectra provided more reliable discrimination between the berry samples from the different developmental stages. Interestingly, ATR FT-MIR spectra from fresh homogenized berry samples proved more discriminatory than spectra from frozen homogenized berry samples. Different developmental stages were discriminated by principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS-DA). In order to generate partial least squares (PLS) models from the MIR/NIR spectral datasets; the major sugars (glucose and fructose) and organic acids (malic acid, succinic acid and tartaric acid) were separated and quantified by high performance liquid chromatography (HPLC) and the data used as a reference dataset. PLS regression was used to develop calibration models to predict the concentration of the major sugars and organic acids in the berry samples from different developmental stages. Our data show that infrared (IR) spectroscopy could provide a rapid, reproducible and cost-effective alternative to the chromatographic analysis of the sugar and organic acid composition of grape berries at various developmental stages, using small sample volumes and requiring limited sample preparation. This provides scope and support for the possible development of hand-held devices to assess quality parameters in field-settings in real-time and non-destructively using IR technologies. PMID:26212968

  20. Analysis of functional groups in atmospheric aerosols by infrared spectroscopy: sparse methods for statistical selection of relevant absorption bands

    NASA Astrophysics Data System (ADS)

    Takahama, Satoshi; Ruggeri, Giulia; Dillner, Ann M.

    2016-07-01

    Various vibrational modes present in molecular mixtures of laboratory and atmospheric aerosols give rise to complex Fourier transform infrared (FT-IR) absorption spectra. Such spectra can be chemically informative, but they often require sophisticated algorithms for quantitative characterization of aerosol composition. Naïve statistical calibration models developed for quantification employ the full suite of wavenumbers available from a set of spectra, leading to loss of mechanistic interpretation between chemical composition and the resulting changes in absorption patterns that underpin their predictive capability. Using sparse representations of the same set of spectra, alternative calibration models can be built in which only a select group of absorption bands are used to make quantitative prediction of various aerosol properties. Such models are desirable as they allow us to relate predicted properties to their underlying molecular structure. In this work, we present an evaluation of four algorithms for achieving sparsity in FT-IR spectroscopy calibration models. Sparse calibration models exclude unnecessary wavenumbers from infrared spectra during the model building process, permitting identification and evaluation of the most relevant vibrational modes of molecules in complex aerosol mixtures required to make quantitative predictions of various measures of aerosol composition. We study two types of models: one which predicts alcohol COH, carboxylic COH, alkane CH, and carbonyl CO functional group (FG) abundances in ambient samples based on laboratory calibration standards and another which predicts thermal optical reflectance (TOR) organic carbon (OC) and elemental carbon (EC) mass in new ambient samples by direct calibration of infrared spectra to a set of ambient samples reserved for calibration. We describe the development and selection of each calibration model and evaluate the effect of sparsity on prediction performance. Finally, we ascribe

  1. Preferential flow pathways revealed by field based stable isotope analysis of CO2 by mid-infrared laser spectroscopy

    NASA Astrophysics Data System (ADS)

    van Geldern, Robert; Nowak, Martin; Zimmer, Martin; Szizybalski, Alexandra; Myrttinen, Anssi; Barth, Johannes A. C.; Jost, Hj

    2016-04-01

    A newly developed and commercially available isotope ratio laser spectrometer for CO2 analyses has been tested during a 10-day field monitoring campaign at the Ketzin pilot site for CO2 storage in northern Germany. The laser instrument is based on tunable laser direct absorption in the mid-infrared. The instrument recorded a continuous 10-day carbon stable isotope data set with 30 minutes resolution directly on-site in a field-based laboratory container during a tracer experiment. To test the instruments performance and accuracy the monitoring campaign was accompanied by daily CO2 sampling for laboratory analyses with isotope ratio mass spectrometry (IRMS). The carbon stable isotope ratios measured by conventional IRMS technique and by the new mid-infrared laser spectrometer agree remarkably well within 2σ analytical precision (<0.3 ‰). This proves the capability of the new mid-infrared direct absorption technique to measure high precision and accurate real-time table isotope data directly in the field. The injected CO2 tracer had a distinct δ13C value that was largely different from the reservoir background value. The laser spectroscopy data revealed a prior to this study unknown, intensive dynamic with fast changing δ13C values. The arrival pattern of the tracer suggest that the observed fluctuations were probably caused by migration along separate and distinct preferential flow paths between injection well and observation well. The new technique might contribute to a better tracing of the migration of the underground CO2 plume and help to ensure the long-term integrity of the reservoir.

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

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

  3. Cancer diagnostics by infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Meinke, Martina; Gersonde, Ingo H.; Bindig, Uwe; Mueller, Markus; Miller, Kurt; Mueller, Gerhard J.

    2000-11-01

    A diagnostic method to detect differences between diseased and normal tissue from bladder carcinoma by FTIR-microspectroscopy is described. Regions of interest on 10 micrometer thin tissue sections where mapped in transmission mode. After IR-Mapping, the samples have been analyzed with common pathological techniques. Quadratic discriminant as well as correlation analysis was applied to the obtained IR-maps allowing differentiation between cancerous and normal tissue. In the case of the correlation analyses it is further possible to distinguish between different types of tissue.

  4. Determination of hexacelsian by infrared spectroscopy.

    PubMed

    Guillem Villar, M C; Monzonís, C G

    1984-07-01

    Hexacelsian has been determined by infrared spectroscopy with KBr discs and K(4)Fe(CN)(6) as internal standard. A KBr particle size of <40 mum gave better homogenization of the sample-KBr mixture than a particle size in the 40-70 mum range. For determinations of hexacelsian in synthetic samples containing amorphous phase or celsian, calibration curves were constructed. A least-squares fit yielded correlation coefficients of 0.998 and 0.997. PMID:18963645

  5. Near-Infrared Versus Mid-Infrared for the Quantitative and Qualitative Analysis of Soils

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Over several decades, near-infrared reflectance spectroscopy has been shown to be extremely versatile for the rapid analysis of many agricultural materials including forages, foods and grains. More recently, mid-infrared and near-infrared diffuse reflectance spectroscopy (DRIFTS and NIRS, respective...

  6. Infrared Analysis Using Tissue Paper.

    ERIC Educational Resources Information Center

    Owen, Noel L.; Wood, Steven G.

    1987-01-01

    Described is a quick, easy, and cheap, but effective method of obtaining infrared spectra of solids and nonvolatile liquids by Fourier transform infrared spectroscopy. The technique uses tissue paper as a support matrix. (RH)

  7. Rapid and undamaged analysis of crude and processed Radix Scrophulariae by Fourier transform infrared spectroscopy coupled with soft independent modeling of class analogy

    PubMed Central

    Zhu, Huiping; Cao, Gang; Cai, Hao; Cai, Baochang; Hu, Jue

    2014-01-01

    Objective: The main objective of this work is to determine the feasibility of identification of crude and processed Radix Scrophulariae using the Fourier transform infrared spectroscopy couple with soft independent modeling of class analogy (FT-IR-SIMCA). Materials and Methods: A total of 50 different crude Radix Scrophulariae was used to product processed ones. The spectra were acquired by FT-IR spectroscopy using a diffuse reflectance fiber optic probe. For the multivariate analysis, SIMCA was used. Results showed that FT-IR-SIMCA was useful to discriminate the processed Radix Scrophulariae samples from crude samples. These samples could be successfully classified by SIMCA. Results: In all cases, the recognition and rejection rates were 97.8% and 100%, respectively. When testing with the blind sample that was picked out from the chosen samples, the accuracy was up to 90%. Conclusion: It means that the methodology is capable of accurately separating processed Radix Scrophulariae from crude samples. PMID:25210313

  8. Homogeneity study of ointment dosage forms by infrared imaging spectroscopy.

    PubMed

    Carneiro, Renato Lajarim; Poppi, Ronei Jesus

    2012-01-25

    Ointment dosage forms are semi-solid preparations intended for local or transdermal delivery of active substances usually for application to the skin and it is important that they present a homogeneous appearance. In this work, a study of the homogeneity of a tacrolimus ointment dosage form was performed using infrared imaging spectroscopy coupled with principal component analysis (PCA) and multivariate curve resolution with alternating least squares (MCR-ALS) to interpret the imaging data. Optical visible microscopy images indicated possible phase separation in the ointment and, based on the results presented by distribution concentration maps from infrared imaging, it was possible to conclude that, in fact, there was phase separation incorporated in the ointment. Thus, infrared imaging spectroscopy associated to PCA and MCR-ALS is demonstrated to be a powerful tool for the development process of ointment dosage forms. PMID:22018891

  9. In-line near-infrared (NIR) and Raman spectroscopy coupled with principal component analysis (PCA) for in situ evaluation of the transesterification reaction.

    PubMed

    Fontalvo-Gómez, Miriam; Colucci, José A; Velez, Natasha; Romañach, Rodolfo J

    2013-10-01

    Biodiesel was synthesized from different commercially available oils while in-line Raman and near-infrared (NIR) spectra were obtained simultaneously, and the spectral changes that occurred during the reaction were evaluated with principal component analysis (PCA). Raman and NIR spectra were acquired every 30 s with fiber optic probes inserted into the reaction vessel. The reaction was performed at 60-70 °C using magnetic stirring. The time of reaction was 90 min, and during this time, 180 Raman and NIR spectra were collected. NIR spectra were collected using a transflectance probe and an optical path length of 1 mm at 8 cm(-1) spectral resolution and averaging 32 scans; for Raman spectra a 3 s exposure time and three accumulations were adequate for the analysis. Raman spectroscopy showed the ester conversion as evidenced by the displacement of the C=O band from 1747 to 1744 cm(-1) and the decrease in the intensity of the 1000-1050 cm(-1) band and the 1405 cm(-1) band as methanol was consumed in the reaction. NIR spectra also showed the decrease in methanol concentration with the band in the 4750-5000 cm(-1) region; this signal is present in the spectra of the transesterification reaction but not in the neat oils. The variations in the intensity of the methanol band were a main factor in the in-line monitoring of the transesterification reaction using Raman and NIR spectroscopy. The score plot of the first principal component showed the progress of the reaction. The final product was analyzed using (1)H nuclear magnetic resonance ((1)H NMR) spectroscopy and using mid-infrared spectroscopy, confirming the conversion of the oils to biodiesel. PMID:24067570

  10. Reduction of Delay in Detecting Initial Dips from Functional Near-Infrared Spectroscopy Signals Using Vector-Based Phase Analysis.

    PubMed

    Hong, Keum-Shik; Naseer, Noman

    2016-05-01

    In this paper, we present a systematic method to reduce the time lag in detecting initial dips using a vector-based phase diagram and an autoregressive moving average with exogenous signals (ARMAX) model-based [Formula: see text]-step-ahead prediction algorithm. With functional near-infrared spectroscopy (fNIRS), signals related to mental arithmetic and right-hand clenching are acquired from the prefrontal and left primary motor cortices, respectively. The interrelationship between oxygenated hemoglobin, deoxygenated hemoglobin, total hemoglobin and cerebral oxygen exchange are related to initial dips. Specifically, a threshold value from the resting state hemodynamics is incorporated, as a decision criterion, into the vector-based phase diagram to determine the occurrence of initial dips. To further reduce the time lag, a [Formula: see text]-step-ahead prediction method is applied to predict the occurrence of the dips. A combination of the threshold criterion and the prediction method resulted in the delay time of about 0.9[Formula: see text]s. The results demonstrate that rapid detection of initial dip is possible and therefore can be used for real-time brain-computer interfacing. PMID:26971785

  11. Fourier transform infrared spectroscopy: a technique for rapid, quantitative analysis of biogeochemical properties from Lake El gygytgyn

    NASA Astrophysics Data System (ADS)

    Rosen, P.; Vogel, H.; Cunningham, L.; Persson, P.; Melles, M.

    2009-12-01

    Here we present Fourier transform infrared spectroscopy (FTIRS) as a fast and cost efficient analytical tool for quantitative estimations of biogenic silica (BSi), total nitrogen (TN), total organic carbon (TOC), and total inorganic carbon (TIC) in lacustrine sediment. Simultaneous inference of these components is possible because IR-spectra in the MIR-region contain a wide variety of information on minerogenic and organic substances. The technique requires only small amounts (0.01g dry weight) of sample material and negligible sample pre-treatments. In this study the FTIRS technique is applied to sediment successions from the ICDP deep drilling site Lake El gygytgyn, NE Siberia. FTIRS calibrations for BSi, TN, TOC, and TIC yielded good statistical performances and emphasize the potential of the technique for high-resolution investigations of long sediment successions. This is particularly crucial since the sediment successions recovered during the winter/spring 2009 ICDP campaign are c. 320 m long, reach back 3.6 million years and provide the longest continental climate record in the Arctic. The results from Lake El gygytgyn indicate that FTIRS is a useful analytical alternative for quantitative inference of BSi, TN, TOC, and TIC and might therefore also be interesting for other ICDP lake drilling projects where long sediment successions are recovered and need to be analyzed.

  12. Mid infrared emission spectroscopy of carbon plasma.

    PubMed

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

    2017-01-01

    Mid infrared time-resolved emission spectra were recorded from laser-induced carbon plasma. These spectra constitute the first study of carbon materials LIB spectroscopy in the mid infrared range. The carbon plasma was induced using a Q-switched Nd: YAG laser. The laser beam was focused to high purity graphite pellets mounted on a translation stage. Mid infrared emission from the plasma in an atmospheric pressure background gas was detected by a cooled HgCdTe detector in the range 4.4-11.6μm, 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. PMID:27428600

  13. Analysis and identification of irradiated Spirulina powder by a three-step infrared macro-fingerprint spectroscopy

    NASA Astrophysics Data System (ADS)

    Liu, Hai Jing; Xu, Chang Hua; Zhou, Qun; Wang, Feng; Li, Wei Ming; Ha, Yi Ming; Sun, Su Qin

    2013-04-01

    A three-step infrared (IR) macro-fingerprint method combining conventional IR spectra, and the secondary derivative spectra with two-dimensional infrared correlation spectroscopy (2D-IR), was developed to analyze Spirulina powder before and after gamma irradiation. In the IR spectra, most of the absorption peaks of samples irradiated at 1, 2.7, 6, and 10.4 kGy had lower intensities than the non-irradiated ones, whereas peaks at 1152, 1078, and 1051 cm-1 were slightly enhanced with irradiation at 2.7, 6, and 10.4 kGy. Their second derivative spectra amplified the differences and revealed that irradiation affected the C=O band of carboxylic acid and esters, and the N-H band of proteins. The peaks at 1746 and 1741 cm-1, and those at 1730 and 1725 cm-1 became two broad peaks. Meanwhile, the three sharp peaks at 1548 cm-1, 1544 cm-1 and 1536 cm-1 changed to two broad peaks at around 1547 and 1534 cm-1 after irradiation at doses higher than 1 kGy. The characteristic IR bands from 1700 cm-1 to 1600 cm-1, which represent the C=O band in proteins, also have different shapes and intensities after irradiation. The finding indicated that irradiation affected the secondary structures of protein which was confirmed by curve fitting results. During the process of increasing the temperature from 50 to 210 °C, the ratio of amide I to II in absorption intensities in the 2D-IR spectra of the irradiated samples varied with different response for different samples. Saccharides in Spirulina powder had a higher thermostability than proteins, but the autopeaks of irradiated samples did show differences from the non-irradiated sample. The intensity of autopeaks at 1012 cm-1 increased dramatically in the irradiated samples while that of peaks at 1053, 1071, and 1083 cm-1 decreased after irradiation. Based on the three-step IR macro-fingerprint method, irradiated Spirulina powder samples were successfully and fast identified and discriminated.

  14. Simple, fast, and accurate methodology for quantitative analysis using Fourier transform infrared spectroscopy, with bio-hybrid fuel cell examples

    PubMed Central

    Mackie, David M.; Jahnke, Justin P.; Benyamin, Marcus S.; Sumner, James J.

    2016-01-01

    The standard methodologies for quantitative analysis (QA) of mixtures using Fourier transform infrared (FTIR) instruments have evolved until they are now more complicated than necessary for many users’ purposes. We present a simpler methodology, suitable for widespread adoption of FTIR QA as a standard laboratory technique across disciplines by occasional users.•Algorithm is straightforward and intuitive, yet it is also fast, accurate, and robust.•Relies on component spectra, minimization of errors, and local adaptive mesh refinement.•Tested successfully on real mixtures of up to nine components. We show that our methodology is robust to challenging experimental conditions such as similar substances, component percentages differing by three orders of magnitude, and imperfect (noisy) spectra. As examples, we analyze biological, chemical, and physical aspects of bio-hybrid fuel cells. PMID:26977411

  15. Analysis and demonstration of atmospheric methane monitoring by mid-infrared open-path chirped laser dispersion spectroscopy.

    PubMed

    Daghestani, Nart S; Brownsword, Richard; Weidmann, Damien

    2014-12-15

    Atmospheric methane concentration levels were detected using a custom built laser dispersion spectrometer in a long open-path beam configuration. The instrument is driven by a chirped distributed feedback mid-infrared quantum cascade laser centered at ~1283.46 cm-1 and covers intense rotational-vibrational transitions from the fundamental ν4 band of methane. A full forward model simulating molecular absorption and dispersion profiles, as well as instrumental noise, is demonstrated. The instrument's analytical model is validated and used for quantitative instrumental optimization. The temporal evolution of atmospheric methane mixing ratios is retrieved using a fitting algorithm based on the model. Full error propagation analysis on precision gives a normalized sensitivity of ~3 ppm.m.Hz-0.5 for atmospheric methane. PMID:25607487

  16. Monitoring the alcoholysis of isocyanates with infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Kössl, F.; Lisaj, M.; Kozich, V.; Heyne, K.; Kühn, O.

    2015-02-01

    The alcoholysis reaction of phenylisocyanate with cyclohexanol (I) and of 2,4-toluene-diisocyanate with chloraldhydrate (II) is studied by infrared absorption spectroscopy in combination with anharmonic frequency calculations using density functional theory. It is shown that the progress of the reaction can be monitored by measuring infrared marker bands in the isocyanate NCO and alcohol OH stretching regions. Analysis of spectra obtained as a function of time for different temperatures yields a second-order kinetics with an Arrhenius activation energy of 6.7 ± 0.2 and 2.8 ± 0.3 kcal/mol for reaction I and II, respectively.

  17. 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.

  18. Secondary structure components and properties of the melibiose permease from Escherichia coli: a fourier transform infrared spectroscopy analysis.

    PubMed

    Dave, N; Troullier, A; Mus-Veteau, I; Duñach, M; Leblanc, G; Padrós, E

    2000-08-01

    The structure of the melibiose permease from Escherichia coli has been investigated by Fourier transform infrared spectroscopy, using the purified transporter either in the solubilized state or reconstituted in E. coli lipids. In both instances, the spectra suggest that the permease secondary structure is dominated by alpha-helical components (up to 50%) and contains beta-structure (20%) and additional components assigned to turns, 3(10) helix, and nonordered structures (30%). Two distinct and strong absorption bands are recorded at 1660 and 1653 cm(-1), i.e., in the usual range of absorption of helices of membrane proteins. Moreover, conditions that preserve the transporter functionality (reconstitution in liposomes or solubilization with dodecyl maltoside) make possible the detection of two separate alpha-helical bands of comparable intensity. In contrast, a single intense band, centered at approximately 1656 cm(-1), is recorded from the inactive permease in Triton X-100, or a merged and broader signal is recorded after the solubilized protein is heated in dodecyl maltoside. It is suggested that in the functional permease, distinct signals at 1660 and 1653 cm(-1) arise from two different populations of alpha-helical domains. Furthermore, the sodium- and/or melibiose-induced changes in amide I line shape, and in particular, in the relative amplitudes of the 1660 and 1653 cm(-1) bands, indicate that the secondary structure is modified during the early step of sugar transport. Finally, the observation that approximately 80% of the backbone amide protons can be exchanged suggests high conformational flexibility and/or a large accessibility of the membrane domains to the aqueous solvent. PMID:10920008

  19. Infrared microcalorimetric spectroscopy using quantum cascade lasers

    SciTech Connect

    Morales Rodriguez, Marissa E; Senesac, Larry R; Rajic, Slobodan; Lavrik, Nickolay V; Smith, Barton; Datskos, Panos G

    2013-01-01

    We have investigated an infrared (IR) microcalorimetric spectroscopy technique that can be used to detect the presence of trace amounts of target molecules. The chemical detection is accomplished by obtaining the IR photothermal spectra of molecules absorbed on the surface of uncooled thermal micromechanical detectors. IR microcalorimetric spectroscopy requires no chemical specific coatings and the chemical specificity of the presented method is a consequence of the wavelength-specific absorption of IR photons from tunable quantum cascade lasers due to vibrational spectral bands of the analyte. We have obtained IR photothermal spectra for trace concentrations of RDX and a monolayer of 2-mercaptoethanol, over the wavelength region from 6 to 10 m. We found that in this wavelength region both chemicals exhibit a number of photothermal absorption features that are in good agreement with their respective IR spectra.

  20. Numerous applications of fiber optic evanescent wave Fourier transform infrared (FEW-FTIR) spectroscopy for subsurface structural analysis

    NASA Astrophysics Data System (ADS)

    Afanasyeva, Natalia I.; Welser, Leslie; Bruch, Reinhard F.; Kano, Angelique; Makhine, Volodymyr

    1999-10-01

    A new infrared (IR) interferometric method has been developed in conjunction with low-loss, flexible optical fibers, sensors, and probes. This combination of fiber optical sensors and Fourier Transform (FT) spectrometers can be applied to many fields, including (1) noninvasive medical diagnostics of cancer and other different diseases in vivo, (2) minimally invasive bulk diagnostics of tissue, (3) remote monitoring of tissue, chemical processes, and environment, (4) surface analysis of polymers and other materials, (5) characterization of the quality of food, pharmacological products, cosmetics, paper, and other wood-related products, as well as (6) agricultural, forensic, geological, mining, and archeological field measurements. In particular, our nondestructive, fast, compact, portable, remote and highly sensitive diagnostics tools are very promising for subsurface analysis at the molecular level without sample preparation. For example, this technique is ideal for different types of soft porous foams, rough polymers, and rock surfaces. Such surfaces, as well as living tissue, are very difficult to investigate by traditional FTIR methods. We present here FEW-FTIR spectra of polymers, banana and grapefruit peels, and living tissues detected directly at surfaces. In addition, results on the vibrational spectral analysis of normal and pathological skin tissue in the region of 850 - 4000 cm-1 are discussed.

  1. 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.

  2. Infrared spectroscopy of mass-selected carbocations

    SciTech Connect

    Duncan, Michael A.

    2015-01-22

    Small carbocations are of longstanding interest in astrophysics, but there are few measurements of their infrared spectroscopy in the gas phase at low temperature. There are fewer-still measurements of spectra across the full range of IR frequencies useful to obtain an IR signature of these ions to detect them in space. We have developed a pulsed-discharge supersonic nozzle ion source producing high densities of small carbocations at low temperatures (50–70K). We employ mass-selected photodissociation spectroscopy and the method of rare gas “tagging”, together with new broadly tunable infrared OPO lasers, to obtain IR spectra for a variety of small carbocations including C{sub 2}H{sub 3}{sup +}, C{sub 3}H{sub 3}{sup +}, C{sub 3}H{sub 5}{sup +}, protonated benzene and protonated naphthalene. Spectra in the frequency range of 600–4500 cm{sup −1} provide new IR data for these ions and evidence for the presence of co-existing isomeric structures (e.g., C{sub 3}H{sub 3}{sup +} is present as both cyclopropenyl and propargyl). Protonated naphthalene has sharp bands at 6.2, 7.7 and 8.6 microns matching prominent features in the UIR spectra.

  3. 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. PMID:22280474

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

    NASA Astrophysics Data System (ADS)

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

    2012-03-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2012-10-01

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

  6. On the structure of human hair melanins from an infrared spectroscopy analysis of their interactions with Cu 2+ ions

    NASA Astrophysics Data System (ADS)

    Bilińska, Barbara

    2001-10-01

    Melanins were isolated from dark and red human hair and complexed with copper ions at various pH values in a complexing medium. IR spectra of melanins and their Cu 2+-complexes for pellets with KBr were obtained. The IR spectra indicate that Cu 2+ ions bound to melanins are fixed by different carboxyl and hydroxyl (phenolic and/or alcoholic) groups in the macromolecule. From these results it is concluded that, generally, melanin carboxyl groups are responsible for interactions of metal ions with the melanin molecule. Complexes of melanins isolated from dark and red human hair show structural differences when analysed by IR spectroscopy. Conclusions from these investigations assist in the differentiation of structures of analysed hair melanins. IR spectral analysis of melanin samples and their complexes suggest that melanin samples obtained from red hair may contain eumelanin.

  7. Fourier transform infrared spectroscopy in physics laboratory courses

    NASA Astrophysics Data System (ADS)

    Möllmann, K.-P.; Vollmer, M.

    2013-11-01

    Infrared spectrometry is one of the most important tools in the field of spectroscopic analysis. This is due to the high information content of spectra in the so-called spectroscopic fingerprint region, which enables measurement not only of gases, but also of liquids and solids. Today, infrared spectroscopy is almost completely dominated by Fourier transform infrared (FTIR) spectroscopy. FTIR spectroscopy is able to detect minute quantities in the ppm and ppb ranges, and the respective analyses are now standard tools in science as well as industry. Therefore FTIR spectroscopy should be taught within the standard curriculum at university to physicists and engineers. Here we present respective undergraduate laboratory experiments designed for students at the end of their third year. Experiments deal first with understanding the spectrometer and second with recording and analysing spectra. On the one hand, transmission spectra of gases are treated which relate to environmental analytics (being probably the most prominent and well-known examples), and on the other hand, the focus is on the transmission and reflection spectra of solids. In particular, silicon wafers are studied—as is regularly done in the microelectronics industry—in order to characterize their thickness, oxygen content and phonon modes.

  8. Acousto-optic tunable filter near-infrared spectroscopy for in-line monitoring liquid-liquid extraction of Gardenia jasminoides Ellis based on statistical analysis.

    PubMed

    Wu, Sha; Jin, Ye; Liu, Qi-An; Wu, Jian-Xiong; Bi, Yu-An; Wang, Zhen-Zhong; Xiao, Wei

    2015-10-01

    This study aimed to monitor liquid-liquid extraction of Gardenia jasminoides Ellis (Zhizi in Chinese) using in-line near-infrared spectroscopy. Shanzhiside (SZS), deacetyl asperulosidic acid methyl ester (DAAME), genipin-1-β-D-gentiobioside (GG), geniposide (GS), total acids (TA) and soluble solid content (SSC) were selected as quality control indicators, and measured by reference methods. Both partial least-squares regression (PLSR) and back propagation artificial neural networks (BP-ANN) were applied to create models to predict the content of above indicators. Paired-samples t-test and nonparametric test were used to compare differences in predictive values between two models of each indicator. Relative standard error of prediction (RSEP) and mean absolute percentage error (MAPE) were used to evaluate the predictive accuracy of the established models. The results showed that there was no significant difference in predicting DAAME, GS and TA between two models. However, PLSR model gave better accuracy in predicting GG and SZS than BP-ANN model. The BP-ANN model of SSC was better than PLSR model. This study shows that NIR spectroscopy can be used for rapid and accurate analysis of quality control indicators in the liquid-liquid extraction of Zhizi. Simultaneously, this study can serve as technical support for the application of NIR spectroscopy in the industrial production process. PMID:26601419

  9. Soil type recognition as improved by genetic algorithm-based variable selection using near infrared spectroscopy and partial least squares discriminant analysis.

    PubMed

    Xie, Hongtu; Zhao, Jinsong; Wang, Qiubing; Sui, Yueyu; Wang, Jingkuan; Yang, Xueming; Zhang, Xudong; Liang, Chao

    2015-01-01

    Soil types have traditionally been determined by soil physical and chemical properties, diagnostic horizons and pedogenic processes based on a given classification system. This is a laborious and time consuming process. Near infrared (NIR) spectroscopy can comprehensively characterize soil properties, and may provide a viable alternative method for soil type recognition. Here, we presented a partial least squares discriminant analysis (PLSDA) method based on the NIR spectra for the accurate recognition of the types of 230 soil samples collected from farmland topsoils (0-10 cm), representing 5 different soil classes (Albic Luvisols, Haplic Luvisols, Chernozems, Eutric Cambisols and Phaeozems) in northeast China. We found that the PLSDA had an internal validation accuracy of 89% and external validation accuracy of 83% on average, while variable selection with the genetic algorithm (GA and GA-PLSDA) improved this to 92% and 93%. Our results indicate that the GA variable selection technique can significantly improve the accuracy rate of soil type recognition using NIR spectroscopy, suggesting that the proposed methodology is a promising alternative for recognizing soil types using NIR spectroscopy. PMID:26086823

  10. Soil type recognition as improved by genetic algorithm-based variable selection using near infrared spectroscopy and partial least squares discriminant analysis

    PubMed Central

    Xie, Hongtu; Zhao, Jinsong; Wang, Qiubing; Sui, Yueyu; Wang, Jingkuan; Yang, Xueming; Zhang, Xudong; Liang, Chao

    2015-01-01

    Soil types have traditionally been determined by soil physical and chemical properties, diagnostic horizons and pedogenic processes based on a given classification system. This is a laborious and time consuming process. Near infrared (NIR) spectroscopy can comprehensively characterize soil properties, and may provide a viable alternative method for soil type recognition. Here, we presented a partial least squares discriminant analysis (PLSDA) method based on the NIR spectra for the accurate recognition of the types of 230 soil samples collected from farmland topsoils (0–10 cm), representing 5 different soil classes (Albic Luvisols, Haplic Luvisols, Chernozems, Eutric Cambisols and Phaeozems) in northeast China. We found that the PLSDA had an internal validation accuracy of 89% and external validation accuracy of 83% on average, while variable selection with the genetic algorithm (GA and GA-PLSDA) improved this to 92% and 93%. Our results indicate that the GA variable selection technique can significantly improve the accuracy rate of soil type recognition using NIR spectroscopy, suggesting that the proposed methodology is a promising alternative for recognizing soil types using NIR spectroscopy. PMID:26086823

  11. [Application of infrared spectroscopy technique to discrimination of alcoholic beverages].

    PubMed

    Niu, Xiao-Ying; Ying, Yi-Bin; Yu, Hai-Yan; Xie, Li-Juan; Fu, Xia-Ping

    2008-04-01

    Infrared spectroscopy technique is a rapid for the discrimination of food samples, and is widely used to detect and discriminate various beverages. This paper presents the advantages and disadvantages of techniques that have been used to discriminate alcoholic beverages, and the discriminating procedure with infrared spectroscopy technique. Applications of infrared spectroscopy technique to wine, whiskey, Japanese sake and Chinese rice wine etc. is presented too. Finally, problems in applications are analyzed, and the application of infrared spectroscopy technique to the discrimination of our traditional alcoholic beverages is prospected. PMID:18619303

  12. Fourier Transform Infrared Spectroscopy and Multivariate Analysis for Online Monitoring of Dibutyl Phosphate Degradation Product in Tributyl Phosphate /n-Dodecane/Nitric Acid Solvent

    SciTech Connect

    Levitskaia, Tatiana G.; Peterson, James M.; Campbell, Emily L.; Casella, Amanda J.; Peterman, Dean; Bryan, Samuel A.

    2013-11-05

    In liquid-liquid extraction separation processes, accumulation of organic solvent degradation products is detrimental to the process robustness and frequent solvent analysis is warranted. Our research explores feasibility of online monitoring of the organic solvents relevant to used nuclear fuel reprocessing. This paper describes the first phase of developing a system for monitoring the tributyl phosphate (TBP)/n-dodecane solvent commonly used to separate used nuclear fuel. In this investigation, the effect of extraction of nitric acid from aqueous solutions of variable concentrations on the quantification of TBP and its major degradation product dibutyl phosphoric acid (HDBP) was assessed. Fourier Transform Infrared Spectroscopy (FTIR) spectroscopy was used to discriminate between HDBP and TBP in the nitric acid-containing TBP/n-dodecane solvent. Multivariate analysis of the spectral data facilitated the development of regression models for HDBP and TBP quantification in real time, enabling online implementation of the monitoring system. The predictive regression models were validated using TBP/n-dodecane solvent samples subjected to the high dose external gamma irradiation. The predictive models were translated to flow conditions using a hollow fiber FTIR probe installed in a centrifugal contactor extraction apparatus demonstrating the applicability of the FTIR technique coupled with multivariate analysis for the online monitoring of the organic solvent degradation products.

  13. Near-infrared spectroscopy combined with equidistant combination partial least squares applied to multi-index analysis of corn

    NASA Astrophysics Data System (ADS)

    Lyu, Ning; Chen, Jiemei; Pan, Tao; Yao, Lijun; Han, Yun; Yu, Jing

    2016-05-01

    Development of small, dedicated, reagentless, and low-cost spectrometer has broad application prospects in large-scale agriculture. An appropriate wavelength selection method is a key, albeit difficult, technical aspect. A novel wavelength selection method, named equidistant combination partial least squares (EC-PLS), was applied for wavenumber selection for near-infrared analysis of crude protein, moisture, and crude fat in corn. Based on the EC-PLS, a model set that includes various models equivalent to the optimal model was proposed to select independent and joint-analyses models. The independent analysis models for crude protein, moisture, and crude fat contained only 16, 12, and 22 wavenumbers, whereas the joint-analyses model for the three indicators contained only 27 wavenumbers. Random validation samples excluded from the modeling process were used to validate the four selected models. For the independent analysis models, the validation root mean square errors (V_SEP), validation correlation coefficients (V_RP), and relative validation root mean square errors (V_RSEP) of prediction were 0.271%, 0.946, and 2.8% for crude protein, 0.275%, 0.936, and 2.6% for moisture, and 0.183%, 0.924, and 4.5% for crude fat, respectively. For the joint-analyses model, the V_SEP, V_RP, and V_RSEP were 0.302%, 0.934, and 3.2% for crude protein, 0.280%, 0.935, and 2.7% for moisture, and 0.228%, 0.910, and 5.6% for crude fat, respectively. The results indicated good validation effects and low complexity. Thus, the established models were simple and efficient. The proposed wavenumber selection method provided also valuable reference for designing small dedicated spectrometer for corn. Moreover, the methodological framework and optimization algorithm are universal, such that they can be applied to other fields.

  14. Spatially Resolved Infrared Spectroscopy of Seyfert Galaxies

    NASA Astrophysics Data System (ADS)

    Knop, Robert Andrew, Jr.

    This thesis presents infrared spectroscopy of the circumnuclear regions of 23 Seyfert galaxies. Observations are spectrally resolved with a resolution of λΔλ~1000 and spatially resolved to ~1'', corresponding to ~102 pc for the objects in the sample. The instrument used for the observations, the Palomar Near-Infrared Spectrometer, is described, and problems peculiar to reduction of data from it are discussed. The lines observed include Paβ, Brγ, (FeII) (λ=1.2567μm), and H2 (λ=2.1213μm). In nine objects, the coronal line (SIX) (λ=1.2524μm) is also detected. Spatially resolved line emission is clearly visible in approximately half of the objects observed. The data for five of the objects showing the best spatially resolved infrared line emission are analyzed in detail. These objects include Seyfert 1.5 galaxy NGC 4151 and Seyfert 2 galaxies Mk 1066, NGC 2110, NGC 4388, and Mk 3. The data for the remaining objects is presented in tabular form, and each object is discussed briefly. The data argue that processes associated with the Seyfert nucleus are responsible for the bulk of the observed (FeII) emission. Kinematic and spatial associations can be drawn between features in the (FeII) line profiles and other processes associated with the active nucleus, such as outflows seen in ionized optical emission and radio lobes. Most of the (FeII) appears to emerge from partially ionized regions excited by nuclear x-rays, with an additional contribution from fast shocks. Some of the H2 emission also appears to be associated with the nuclear activity. However, in some cases the H2 emission is observed to have a different spatial distribution from (FeII) and the H+ emission. The H2 emission is probably thermally excited. No significant differences are found between the infrared line emission of Seyfert and Seyfert 1.x galaxies.

  15. Visualizing Infrared (IR) Spectroscopy with Computer Animation

    NASA Technical Reports Server (NTRS)

    Abrams, Charles B.; Fine, Leonard W.

    1996-01-01

    IR Tutor, an interactive, animated infrared (IR) spectroscopy tutorial has been developed for Macintosh and IBM-compatible computers. Using unique color animation, complicated vibrational modes can be introduced to beginning students. Rules governing the appearance of IR absorption bands become obvious because the vibrational modes can be visualized. Each peak in the IR spectrum is highlighted, and the animation of the corresponding normal mode can be shown. Students can study each spectrum stepwise, or click on any individual peak to see its assignment. Important regions of each spectrum can be expanded and spectra can be overlaid for comparison. An introduction to the theory of IR spectroscopy is included, making the program a complete instructional package. Our own success in using this software for teaching and research in both academic and industrial environments will be described. IR Tutor consists of three sections: (1) The 'Introduction' is a review of basic principles of spectroscopy. (2) 'Theory' begins with the classical model of a simple diatomic molecule and is expanded to include larger molecules by introducing normal modes and group frequencies. (3) 'Interpretation' is the heart of the tutorial. Thirteen IR spectra are analyzed in detail, covering the most important functional groups. This section features color animation of each normal mode, full interactivity, overlay of related spectra, and expansion of important regions. This section can also be used as a reference.

  16. Structural elucidation of direct analysis in real time ionized nerve agent simulants with infrared multiple photon dissociation spectroscopy.

    PubMed

    Rummel, Julia L; Steill, Jeffrey D; Oomens, Jos; Contreras, Cesar S; Pearson, Wright L; Szczepanski, Jan; Powell, David H; Eyler, John R

    2011-06-01

    Infrared multiple photon dissociation (IRMPD) was used to generate vibrational spectra of ions produced with a direct analysis in real time (DART) ionization source coupled to a 4.7 T Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer. The location of protonation on the nerve agent simulants diisopropyl methylphosphonate (DIMP) and dimethyl methylphosphonate (DMMP) was studied while solutions of the compounds were introduced for extended periods of time with a syringe pump. Theoretical vibrational spectra were generated with density functional theory calculations. Visual comparison of experimental mid-IR IRMPD spectra and theoretical spectra could not establish definitively if a single structure or a mixture of conformations was present for the protonated parent of each compound. However, theoretical calculations, near-ir IRMPD spectra, and frequency-to-frequency and statistical comparisons indicated that the protonation site for both DIMP and DMMP was predominantly, if not exclusively, the phosphonyl oxygen instead of one of the oxygen atoms with only single bonds. PMID:21491962

  17. Design and Signature Analysis of Remote Trace-Gas Identification Methodology Based on Infrared-Terahertz Double-Resonance Spectroscopy

    NASA Astrophysics Data System (ADS)

    Tanner, Elizabeth A.; Phillips, Dane J.; Persons, Christopher M.; De Lucia, Frank C.; Everitt, Henry O.

    2014-11-01

    The practicality of a newly proposed infrared-terahertz (IR-THz) double-resonance (DR) spectroscopic technique for remote trace-gas identification is explored. The strength of the DR signatures depends on known molecular parameters from which a combination of pump-probe transitions may be identified to recognize a specific analyte. Atmospheric pressure broadening of the IR and THz trace-gas spectra relaxes the stringent pump coincidence requirement, allowing many DR signatures to be excited, some of which occur in the favorable atmospheric transmission windows below 500 GHz. By designing the DR spectrometer and performing a detailed signal analysis, the pump-probe power requirements for detecting trace amounts of methyl fluoride, methyl chloride, or methyl bromide may be estimated for distances up to 1 km. The strength of the DR signature increases linearly with pump intensity but only as the square root of the probe power because the received signal is in the Townes noise limit. The concept of a specificity matrix is introduced and used to quantify the recognition specificity and calculate the probability of false positive detection of an interferent.

  18. Combination of micro-dialysis and infrared spectroscopy: a multianalyte assay for accurate biofluid analysis and patient monitoring

    NASA Astrophysics Data System (ADS)

    Vahlsing, Thorsten; Delbeck, Sven; Budde, Janpeter; Ihrig, Dieter; Heise, H. Michael

    2016-03-01

    Micro-dialysis can be used for continuously harvesting body fluids, while a multi-component analysis of the dialysates by infrared spectrometry offers splendid opportunities for monitoring substrates and metabolites such as glucose, lactate and others small enough to penetrate the semi-permeable dialysis membranes. However, a drawback of this process are variable recovery rates, which can be observed especially for subcutaneously implanted catheters in human subjects. Isotonic perfusates were investigated with acetate and mannitol as recovery markers for the dialysis of human serum at 37°C to mimic in vivo patient monitoring. The latter non-ionic substance has been suggested for application when other ionic substances such as bicarbonate or pH are also to be determined. Simultaneously for acetate and mannitol, the depletion of the marker substances from the perfusates using different micro-dialysis devices was investigated under various flow-rates. Relationships between relative dialysate marker concentrations and glucose recovery rates were determined based on multivariate calibrations. For quantification, classical least squares with reference spectra for modelling the serum dialysates was used, rendering a basis for reliable blood glucose and lactate measurements.

  19. [Rapid identification of crude and sweated dipsaci radix based on near-infrared spectroscopy combined with principal component analysis-mahalanobis distance].

    PubMed

    Du, Wei-Feng; Jia, Yong-Qiang; Jiang, Dong-Jing; Zhang, Hao

    2014-12-01

    In order to discriminate the crude and sweated Dipsaci Radix correctly and rapidly, the crude and sweated Dipsaci Radix were scanned by the NIR spectrometer, and an identifying model was developed by near infrared spectroscopy combined with principal component-Mahalanobis distance pattern recognition method. The pretreated spectra data of 129 crude samples and 86 sweated ones were analyzed through principal component analysis (PCA). The identifying model was developed by choosing the spectrum for 9 881.46-4 119.20 cm(-1) and "SNV + spectrum + S-G" to the original spectral preprocessing with 14 principal components, and then was verified by prediction set, identifying with 100% accuracy. The rapid identification model of the crude and sweated Dipsaci Radix by NIR is feasible and efficient, and could be used as an assistant means for identifying the crude and sweated Dipsaci Radix. PMID:25911809

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

    PubMed

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

    2008-06-01

    Fourier transform infrared (FTIR) spectroscopy was investigated as a method for analysis of acesulfame-K content after a simple extraction procedure for certain commercial diet food samples. Partial least squares (PLS) models were developed for prediction of acesulfame-K using select spectral ranges on the basis of relevant IR absorption bands associated with acesulfame-K. The acesulfame-K content of test food samples was predicted accurately in the fingerprint region between 1100 and 1300 cm(-1) with a maximum prediction error of 9.82% when compared with conventional HPLC method. The PLS was found to be a consistently better predictor when both PLS and principal component regression (PCR) analyses were used for quantification of acesulfame-K. The developed procedure was further validated by comparing with HPLC results as well as recovery studies. As a quick tool, the method developed is expected to be used for routine estimation of acesulfame-K in commercial products. PMID:18576989

  1. Electrochemically induced FTIR difference spectroscopy in the mid- to far infrared (200 microm) domain: a new setup for the analysis of metal-ligand interactions in redox proteins.

    PubMed

    Berthomieu, Catherine; Marboutin, Laure; Dupeyrat, François; Bouyer, Pierre

    2006-07-01

    We report the setup of an electrochemical cell with chemical-vapor deposition diamond windows and the use of a Bruker 66 SX FTIR spectrometer equipped with DTGS and Si-bolometer detectors and KBr and mylar beam splitters, to record on the same sample, FTIR difference spectra corresponding to the structural changes associated with the change in redox state of active sites in proteins in the whole 1800-50 cm(-1) region. With cytochrome c we show that reliable reduced-minus-oxidized FTIR difference spectra are obtained, which correspond to single molecular vibrations. Redox-sensitive IR modes of the cytochrome c are detected until 140 cm(-1) with a good signal to noise. This new setup is promising to analyze the infrared spectral region where metal-ligand vibrations are expected to contribute and to extend the analysis of vibrational properties to metal sites or redox states not accessible to (resonance) Raman spectroscopy. PMID:16453337

  2. IRAS high resolution studies and modeling of closely interacting galaxies. Galaxy collisions: Infrared observations and analysis of numerical models. UV spectroscopy of massive young stellar populations in interacting galaxies

    NASA Technical Reports Server (NTRS)

    Lamb, Susan A.

    1993-01-01

    The Final Technical Report covering the period from 15 Aug. 1989 to 14 Aug. 1991 is presented. Areas of research included Infrared Astronomy Satellite (IRAS) high resolution studies and modeling of closely interacting galaxies; galaxy collisions: infrared observations and analysis of numerical models; and UV spectroscopy of massive young stellar populations in interacting galaxies. Both observational studies and theoretical modelling of interacting galaxies are covered. As a consequence the report is divided into two parts, one on each aspect of the overall project.

  3. Infrared spectroscopy: a novel tool to aid classification of DCIS

    NASA Astrophysics Data System (ADS)

    Subramanian, K.; Stone, N.; Kendall, C.; Brown, J. C.; McCarthy, K.; Bristol, J.; Chan, Y. H.

    2006-02-01

    There is no universally accepted grading system for the classification of Ductal Carcinoma in Situ (DCIS) although the diagnosis of DCIS has increased (2-20%) with screening mammography. (1) At present there are more than six different classifications and grading systems. Infrared spectroscopy is a non-invasive, rapid and specific technique used to analyse biological tissue. Spectral analysis of the chemical fingerprint within the duct would reveal spectral differences according to absorption and transmission characteristics of different grades of DCIS. An existing model of histopathological classification which is locally accepted has been tested and evaluated in this study. 19 ducts from different biopsy specimens were marked on H&E stained sections by two breast pathologists, according to the locally accepted classification. A consecutive unstained 20μm section was subjected to infrared analysis (Perkin-Elmer). Principal component analysis was undertaken using Matlab. Pseudocolor maps of the principal component scores delineated morphological features of the ducts. Peaks in the corresponding principal component loads were identified to enable understanding of the biochemical changes associated with different grades of DCIS. A 4-group cross-validated classification model was developed using multivariate statistical analysis with selected spectra from different grades of DCIS. The classification model demonstrated good separation of the different grades of the DCIS with a sensitivity of 80-99% and specificity of 92-98%. Infrared spectroscopy is a highly sensitive and specific technique for the demonstration of biochemical changes within the proliferative duct. It could aid in reclassifying the grades of DCIS in accordance with the biochemical and morphological changes that occur with proliferation. Infrared spectroscopy has potential as an added tool for the pathologist to diagnose in vitro.

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

    PubMed

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

    2016-05-01

    With a coating of gold nanoparticles (AuNPs), over-the-counter (OTC) drugs and Chinese herbal medicine granules in KBr pellets could be analyzed by Fourier Transform Infra-red (FT-IR) spectroscopy and Surface-assisted Laser Desorption/Ionization mass spectrometry (SALDI-MS). FT-IR spectroscopy allows fast detection of major active ingredient (e.g., acetaminophen) in OTC drugs in KBr pellets. Upon coating a thin layer of AuNPs on the KBr pellet, minor active ingredients (e.g., noscapine and loratadine) in OTC drugs, which were not revealed by FT-IR, could be detected unambiguously using AuNPs-assisted LDI-MS. Moreover, phytochemical markers of Coptidis Rhizoma (i.e. berberine, palmatine and coptisine) could be quantified in the concentrated Chinese medicine (CCM) granules by the SALDI-MS using standard addition method. The quantitative results matched with those determined by high-performance liquid chromatography with ultraviolet detection. Being strongly absorbing in UV yet transparent to IR, AuNPs successfully bridged FT-IR and SALDI-MS for direct analysis of active ingredients in the same solid sample. FT-IR allowed the fast analysis of major active ingredient in drugs, while SALDI-MS allowed the detection of minor active ingredient in the presence of excipient, and also quantitation of phytochemicals in herbal granules. PMID:27086100

  5. Synchrotron-Based Highest Resolution Fourier Transform Infrared Spectroscopy of Naphthalene (C10H_8): Rovibrational Analysis of the ν46 Band

    NASA Astrophysics Data System (ADS)

    Albert, S.; Albert, K. K.; Quack, M.; Lerch, Ph.

    2010-06-01

    One of the great challenges of astronomical infrared spectroscopy is the identification of the Unidentified Infrared Bands (UIBs) found in several interstellar objects. Polycyclic Aromatic Hydrocarbons (PAHs) have been proposed to be the carrier of the UIBs. For that reason we have started to investigate the rotationally resolved FTIR spectrum of the bicyclic naphthalene as a simple prototypical spectrum for a PAH infrared spectrum. These investigations at very high resolution, Δν<0.0008 cm-1, are only possible thanks to a new FTIR setup. We have interfaced an eleven chamber interferometer, the ETH-SLS Bruker prototype 2009, to the infrared port available at the Swiss synchrotron, the Swiss Light Source (SLS), located at the Paul-Scherrer-Institute. Due to the high brightness of the synchrotron radiation, which is effectively 5 to 10 times brighter than conventional thermal sources in the spectral region between 500 and 900 cm-1 (17-30 THz), and the high resolution of the new interferometer (unapodized resolution of 0.00053 cm-1, 18 MHz), it was possible to analyze the newly rotationally resolved infrared spectrum of naphthalene (C10H_8) previously recorded only at modest resolution in the IR and at high resolution in the UV. Here, we present a rovibrational analysis of the strongest band, consisting of c-type transitions of naphthalene in this region, the out-of-plane mode ν46. We can simulate this band at different resolutions based on our analysis. Due to the unique band shape of a c-type band we propose a simple check for the UIBs to determine whether planar PAHs can be the carriers of these bands. A.G.G.M. Tielens, Annu. Rev. Astron. Astrophys. 2008, 46, 289. S. Albert, K.K. Albert, Ph. Lerch, M. Quack, in Proceedings of the 17th Symposium on Atomic, Cluster and Surface Physics (SASP 2010), Obergurgl, Austria, 24th to 29th January 2010 (Eds. I. Milewski, A. Kendl, P. Scheier), Innsbruck University Press, Innsbruck, 2010, ISBN 978-3-902719-52-2, pages 134

  6. A novel near-infrared spectroscopy and chemometrics method for rapid analysis of several chemical components and antioxidant activity of mint (Mentha haplocalyx Briq.) samples.

    PubMed

    Dong, Wenjiang; Ni, Yongnian; Kokot, Serge

    2014-01-01

    A novel near-infrared spectroscopy (NIRS) method has been researched and developed for the simultaneous analyses of the chemical components and associated properties of mint (Mentha haplocalyx Briq.) tea samples. The common analytes were: total polysaccharide content, total flavonoid content, total phenolic content, and total antioxidant activity. To resolve the NIRS data matrix for such analyses, least squares support vector machines was found to be the best chemometrics method for prediction, although it was closely followed by the radial basis function/partial least squares model. Interestingly, the commonly used partial least squares was unsatisfactory in this case. Additionally, principal component analysis and hierarchical cluster analysis were able to distinguish the mint samples according to their four geographical provinces of origin, and this was further facilitated with the use of the chemometrics classification methods-K-nearest neighbors, linear discriminant analysis, and partial least squares discriminant analysis. In general, given the potential savings with sampling and analysis time as well as with the costs of special analytical reagents required for the standard individual methods, NIRS offered a very attractive alternative for the simultaneous analysis of mint samples. PMID:24480282

  7. Surface Inspection using fourier transform infrared spectroscopy

    SciTech Connect

    Powell, G.L.; Smyrl, N.R.; Williams, D.M.; Meyers, H.M. III; Barber, T.E.; Marrero-Rivera, M.

    1994-08-08

    The use of reflectance Fourier transform infrared (FTIR) spectroscopy as a tool for surface inspection is described. Laboratory instruments and portable instruments can support remote sensing probes that can map chemical contaminants on surfaces. Detection limits under the best of conditions are in the subnanometer range (i.e., near absolute cleanliness), excellent performance is obtained in the submicrometer range, and useful performance may exist for films tens of microns thick. Identifying and quantifying contamination such as mineral oils and greases, vegetable oils, and silicone oils on aluminum foil, galvanized sheet steel, smooth aluminum tubing, and gritblasted 7075 aluminum alloy and D6AC steel are described. The ability to map in time and space the distribution of oil stains on metals is demonstrated. Techniques for quantitatively applying oils to metals, subsequently verifying the application, and nonlinear relationships between reflectance and the quantity of oil are discussed.

  8. Component analysis and growth process of nasopharyngeal calculus as revealed by Fourier transform infrared (FT-IR) spectroscopy.

    PubMed

    Ogawa, T; Shibata, A; Maeda, Y; Uno, Y; Okano, M; Nishizaki, K; Ohsaki, K

    2003-06-01

    A quite rare case of nasopharyngeal calculus in a woman in her twenties associated with the nasal discharge of pseudomonas infection was reported. As the substance was irregularly large in size, we extracted it partially by piecemeal resection using forceps and also by cracking technique using the holmium yttrium-aluminum-garnet (YAG) laser, under saline irrigation and stereotactic microscopic navigator (SMN) system under endoscopic observation. The substance was firmly fixed to the pharyngeal tonsil bed. The final extract was a small piece of singly folded bandage, which is probably the focal background for calculus formation. In a cross section of calculus specimen removed during surgery, Fourier transform infrared (FT-IR) analysis revealed that a) signal ratio of methylene group (organic substance) to amide I (protein) was 21.6% at the nasal cavity side, gradually decreased toward nasal mucous membrane showing approximate 50%, b) signal ratio of amide I to P04(3-) (inorganic substance) ranged between 17.7% and 26.7% at the different sites and inside the calculus, the protein content was approximate 1/5 of the inorganic substance, and c) signal ratio of the methylene group to amide I at the nasal cavity site showed that their contents were almost equal. The quantity of the organic substance was estimated at approximate 1/2 quantity of the protein at both the central part and the part contacted with the mucous membrane. From these results, it seems that throughout the course of calculus growth, both inorganic substance and protein remain almost constant inside the calculus, while organic substance is released from the internal part of the calculus being probably formed at an early stage. PMID:12899453

  9. Computer analysis of phytochrome sequences and reevaluation of the phytochrome secondary structure by Fourier transform infrared spectroscopy.

    PubMed

    Sühnel, J; Hermann, G; Dornberger, U; Fritzsche, H

    1997-07-18

    A repertoire of various methods of computer sequence analysis was applied to phytochromes in order to gain new insights into their structure and function. A statistical analysis of 23 complete phytochrome sequences revealed regions of non-random amino acid composition, which are supposed to be of particular structural or functional importance. All phytochromes other than phyD and phyE from Arabidopsis have at least one such region at the N-terminus between residues 2 and 35. A sequence similarity search of current databases indicated striking homologies between all phytochromes and a hypothetical 84.2-kDa protein from the cyanobacterium Synechocystis. Furthermore, scanning the phytochrome sequences for the occurrence of patterns defined in the PROSITE database detected the signature of the WD repeats of the beta-transducin family within the functionally important 623-779 region (sequence numbering of phyA from Avena) in a number of phytochromes. A multiple sequence alignment performed with 23 complete phytochrome sequences is made available via the IMB Jena World-Wide Web server (http://www.imb-jena.de/PHYTO.html). It can be used as a working tool for future theoretical and experimental studies. Based on the multiple alignment striking sequence differences between phytochromes A and B were detected directly at the N-terminal end, where all phytochromes B have an additional stretch of 15-42 amino acids. There is also a variety of positions with totally conserved but different amino acids in phytochromes A and B. Most of these changes are found in the sequence segment 150-200. It is, therefore, suggested that this region might be of importance in determining the photosensory specificity of the two phytochromes. The secondary structure prediction based on the multiple alignment resulted in a small but significant beta-sheet content. This finding is confirmed by a reevaluation of the secondary structure using FTIR spectroscopy. PMID:9252112

  10. A novel method of carbon dioxide clumped isotope analysis with tunable infra-red laser direct absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Prokhorov, Ivan; Kluge, Tobias; Janssen, Christof

    2016-04-01

    Precise clumped isotopes analysis of carbon dioxide opens up new horizons of atmospheric and biogeochemical research. Recent advances in laser and spectroscopic techniques provides us necessary instrumentation to access extremely low sub-permill variations of multiply-substituted isotopologues. We present an advanced analysis method of carbon dioxide clumped isotopes using direct absorption spectroscopy. Our assessments predict the ultimate precision of the new method on the sub-permill level comparable to state of the art mass spectrometry. Among the most auspicious intrinsic properties of this method we highlight genuine Δ16O13C18O and Δ16O13C18O measurements without isobaric interference, measurement cycle duration of several minutes versus hours for mass spectrometric analysis, reduced sample size of ˜ 10 μmol and high flexibility, allowing us to perform in-situ measurements. The pilot version of the instrument is being developed in an international collaboration framework between Heidelberg University, Germany and Pierre and Marie Curie University, Paris, France. It employs two continuous interband quantum cascade lasers tuned at 4.439 μm and 4.329 μm to measure doubly ( 16O13C18O, 16O13C17O) and singly ( 16O12C16O, 16O13C16O, 16O12C17O, 16O12C18O) substituted isotopologues, respectively. Two identical Herriot cells are filled with dry pure CO2 sample and reference gas at working pressure of 1 ‑ 10 mbar. Cells provide optical path lengths of ˜ 17 m for the laser tuned at doubly substituted isotopologues lines and use a single pass for the laser tuned at the stronger lines of singly substituted isotopologues. Light outside of the gas cells is coupled into optical fiber to avoid absorption by ambient air CO2. Simulations predict sub-permill precision at working pressure of 1 mbar and room temperature stabilised at the ±10 mK level. Our prime target is to apply the proposed method for continuous in-situ analysis of CO2. We are foreseeing potential

  11. Development of infrared photothermal deflection spectroscopy (mirage effect) for analysis of condensed-phase aerosols collected in a micro-orifice uniform deposit impactor.

    PubMed

    Dada, Oluwatosin O; Bialkowski, Stephen E

    2008-12-01

    The potential of mid-infrared photothermal deflection spectrometry for aerosol analysis is demonstrated. Ammonium nitrate aerosols are deposited on a flat substrate using a micro-orifice uniform deposit impactor (MOUDI). Photothermal spectroscopy with optical beam deflection (mirage effect) is used to detect deposited aerosols. Photothermal deflection from aerosols is measured by using pulsed infrared laser light to heat up aerosols collected on the substrate. The deflection signal is obtained by measuring the position of a spot from a beam of light as it passes near the heated surface. The results indicate non-rotating impaction as the preferred MOUDI impaction method. Energy-dependent photothermal measurement shows a linear relationship between signal and laser intensity, and no loss of signal with time is observed. The detection limit from the signal-mass curve is 7.31 ng. For 30 minutes collection time and 30 L/min flow rate of the impactor, the limit of detection in terms of aerosol mass concentration is 0.65 microg m(-3). PMID:19094392

  12. Assessment of the mode of action of polyhexamethylene biguanide against Listeria innocua by Fourier transformed infrared spectroscopy and fluorescence anisotropy analysis.

    PubMed

    Chadeau, Elise; Dumas, Emilie; Adt, Isabelle; Degraeve, Pascal; Noël, Claude; Girodet, Christophe; Oulahal, Nadia

    2012-12-01

    Polyhexamethylene biguanide (PHMB) is a cationic biocide. The antibacterial mode of action of PHMB (at concentrations not exceeding its minimal inhibitory concentration) upon Listeria innocua LRGIA 01 was investigated by Fourier transformed infrared spectroscopy and fluorescence anisotropy analysis. Fourier transformed infrared spectra of bacteria treated with or without PHMB presented some differences in the lipids region: the CH(2)/CH(3) (2924 cm(-1)/2960 cm(-1)) band areas ratio significantly increased in the presence of PHMB. Since this ratio generally reflects membrane phospholipids and membrane microenvironment of the cells, these results suggest that PHMB molecules interact with membrane phospholipids and, thus, affect membrane fluidity and conformation. To assess the hypothesis of PHMB interaction with L. innocua membrane phospholipids and to clarify the PHMB mode of action, we performed fluorescence anisotropy experiments. Two probes, 1,6-diphenyl-1,3,5-hexatriene (DPH) and its derivative 1-[4-(trimethyl-amino)-phenyl]-6-phenylhexa-1,3,5-triene (TMA-DPH), were used. DPH and TMA-DPH incorporate inside and at the surface of the cytoplasmic membrane, respectively. When PHMB was added, an increase of TMA-DPH fluorescence anisotropy was observed, but no changes of DPH fluorescence anisotropy occurred. These results are consistent with the hypothesis that PHMB molecules perturb L. innocua LRGIA 01 cytoplasmic membrane by interacting with the first layer of the membrane lipid bilayer. PMID:23210992

  13. Infrared Spectroscopy as a Chemical Fingerprinting Tool

    NASA Technical Reports Server (NTRS)

    Huff, Tim; Munafo, Paul M. (Technical Monitor)

    2002-01-01

    Infrared (IR) spectroscopy is a powerful analytical tool in the chemical fingerprinting of materials. The technique is rapid, reproducible and usually non-invasive. With the appropriate accessories, the technique can be used to examine samples in either a solid, liquid or gas phase. Solid samples of varying sizes and shapes may be used, and with the addition of microscopic IR (microspectroscopy) capabilities, minute materials such as single fibers and threads may be examined. 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. Both aqueous and non-aqueous free-flowing solutions can be analyzed using appropriate IR techniques, as can viscous liquids such as heavy oils and greases. 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.

  14. Field-based stable isotope analysis of carbon dioxide by mid-infrared laser spectroscopy for carbon capture and storage monitoring.

    PubMed

    van Geldern, Robert; Nowak, Martin E; Zimmer, Martin; Szizybalski, Alexandra; Myrttinen, Anssi; Barth, Johannes A C; Jost, Hans-Jürg

    2014-12-16

    A newly developed isotope ratio laser spectrometer for CO2 analyses has been tested during a tracer experiment at the Ketzin pilot site (northern Germany) for CO2 storage. For the experiment, 500 tons of CO2 from a natural CO2 reservoir was injected in supercritical state into the reservoir. The carbon stable isotope value (δ(13)C) of injected CO2 was significantly different from background values. In order to observe the breakthrough of the isotope tracer continuously, the new instruments were connected to a stainless steel riser tube that was installed in an observation well. The laser instrument is based on tunable laser direct absorption in the mid-infrared. The instrument recorded a continuous 10 day carbon stable isotope data set with 30 min resolution directly on-site in a field-based laboratory container during a tracer experiment. To test the instruments performance and accuracy the monitoring campaign was accompanied by daily CO2 sampling for laboratory analyses with isotope ratio mass spectrometry (IRMS). The carbon stable isotope ratios measured by conventional IRMS technique and by the new mid-infrared laser spectrometer agree remarkably well within analytical precision. This proves the capability of the new mid-infrared direct absorption technique to measure high precision and accurate real-time stable isotope data directly in the field. The laser spectroscopy data revealed for the first time a prior to this experiment unknown, intensive dynamic with fast changing δ(13)C values. The arrival pattern of the tracer suggest that the observed fluctuations were probably caused by migration along separate and distinct preferential flow paths between injection well and observation well. The short-term variances as observed in this study might have been missed during previous works that applied laboratory-based IRMS analysis. The new technique could contribute to a better tracing of the migration of the underground CO2 plume and help to ensure the long

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

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

  16. Classification of broiler breast fillets according to storage and to freeze-thaw treatment using near infrared spectroscopy and multivariate analysis

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Visible/near-infrared (NIR) spectroscopy has shown potential for successfully classifying broiler breast fillets according to their texture properties. Freshness and shelf life are also important quality characteristics of boneless skinless chicken breast products in the marketplace. This study deal...

  17. Infrared Spectroscopy of Noh Suspended in Solid Parahydrogen: Part Two

    NASA Astrophysics Data System (ADS)

    Balabanoff, Morgan E.; Mutunga, Fredrick M.; Anderson, David T.

    2015-06-01

    The only report in the literature on the infrared spectroscopy of the parent oxynitrene NOH was performed using Ar matrix isolation spectroscopy at 10 K. In this previous study, they performed detailed isotopic studies to make definitive vibrational assignments. NOH is predicted by high-level calculations to be in a triplet ground electronic state, but the Ar matrix isolation spectra cannot be used to verify this triplet assignment. In our 2013 preliminary report, we showed that 193 nm in situ photolysis of NO trapped in solid parahydrogen can also be used to prepare the NOH molecule. Over the ensuing two years we have been studying the infrared spectroscopy of this species in more detail. The spectra reveal that NOH can undergo hindered rotation in solid parahydrogen such that we can observe both a-type and b-type rovibrational transitions for the O-H stretch vibrational mode, but only a-type for the mode assigned to the bend. In addition, both observed a-type infrared absorption features (bend and OH stretch) display fine structure; an intense central peak with weaker peaks spaced symmetrically to both lower and higher wavenumbers. The spacing between the peaks is nearly identical for both vibrational modes. We now believe this fine structure is due to spin-rotation interactions and we will present a detailed analysis of this fine structure. Currently, we are performing additional experiments aimed at making 15NOH to test these preliminary assignments. The most recent data and up-to-date analysis will be presented in this talk. G. Maier, H. P. Reisenauer, M. De Marco, Angew. Chem. Int. Ed. 38, 108-110 (1999). U. Bozkaya, J. M. Turney, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 136, 164303 (2012). David T. Anderson and Mahmut Ruzi, 68th Ohio State University International Symposium on Molecular Spectroscopy, talk TE01 (2013).

  18. Improving the screening of potato breeding lines for specific nutritional traits using portable mid-infrared spectroscopy and multivariate analysis.

    PubMed

    Ayvaz, Huseyin; Bozdogan, Adnan; Giusti, M Monica; Mortas, Mustafa; Gomez, Rene; Rodriguez-Saona, Luis E

    2016-11-15

    Efficient selection of potato varieties with enhanced nutritional quality requires simple, accurate and cost effective assays to obtain tuber chemical composition information. In this study, 75 Andean native potato samples from 7 Solanum species with different colors were characterized and quantified for their anthocyanin, phenolics and sugar content using traditional reference methods. IR (infrared) spectra of potato extracts were collected using a portable infrared system and partial least squares regression (PLSR) calibration models were developed. These models were validated using both full cross-validation and an independent sample set giving strong linear correlation coefficients of prediction (rPred)>0.91 and standard error of prediction (SEP) of 24mg/100g phenolics, 7mg/100g monomeric anthocyanins, 0.1g/100g reducing sugars and 0.12g/100g sucrose. Overall, portable infrared system with PLSR showed great potential to facilitate potato breeding and certain aspects of crop management, material selection for potato processing and related research by providing alternative prediction models. PMID:27283645

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

    PubMed

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

    2015-06-01

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

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

    PubMed Central

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

    2015-01-01

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

  1. Fourier Transform Infrared Spectroscopy and Multivariate Analysis for Online Monitoring of Dibutyl Phosphate Degradation Product in Tributyl Phosphate/n-Dodecane/Nitric Acid Solvent

    SciTech Connect

    Tatiana G. Levitskaia; James M. Peterson; Emily L. Campbell; Amanda J. Casella; Dean R. Peterman; Samuel A. Bryan

    2013-12-01

    In liquid–liquid extraction separation processes, accumulation of organic solvent degradation products is detrimental to the process robustness, and frequent solvent analysis is warranted. Our research explores the feasibility of online monitoring of the organic solvents relevant to used nuclear fuel reprocessing. This paper describes the first phase of developing a system for monitoring the tributyl phosphate (TBP)/n-dodecane solvent commonly used to separate used nuclear fuel. In this investigation, the effect of extraction of nitric acid from aqueous solutions of variable concentrations on the quantification of TBP and its major degradation product dibutylphosphoric acid (HDBP) was assessed. Fourier transform infrared (FTIR) spectroscopy was used to discriminate between HDBP and TBP in the nitric acid-containing TBP/n-dodecane solvent. Multivariate analysis of the spectral data facilitated the development of regression models for HDBP and TBP quantification in real time, enabling online implementation of the monitoring system. The predictive regression models were validated using TBP/n-dodecane solvent samples subjected to high-dose external ?-irradiation. The predictive models were translated to flow conditions using a hollow fiber FTIR probe installed in a centrifugal contactor extraction apparatus, demonstrating the applicability of the FTIR technique coupled with multivariate analysis for the online monitoring of the organic solvent degradation products.

  2. Effective Identification of Low-Gliadin Wheat Lines by Near Infrared Spectroscopy (NIRS): Implications for the Development and Analysis of Foodstuffs Suitable for Celiac Patients

    PubMed Central

    García-Molina, María Dolores; García-Olmo, Juan; Barro, Francisco

    2016-01-01

    Scope The aim of this work was to assess the ability of Near Infrared Spectroscopy (NIRS) to distinguish wheat lines with low gliadin content, obtained by RNA interference (RNAi), from non-transgenic wheat lines. The discriminant analysis was performed using both whole grain and flour. The transgenic sample set included 409 samples for whole grain sorting and 414 samples for flour experiments, while the non-transgenic set consisted of 126 and 156 samples for whole grain and flour, respectively. Methods and Results Samples were scanned using a Foss-NIR Systems 6500 System II instrument. Discrimination models were developed using the entire spectral range (400–2500 nm) and ranges of 400–780 nm, 800–1098 nm and 1100–2500 nm, followed by analysis of means of partial least square (PLS). Two external validations were made, using samples from the years 2013 and 2014 and a minimum of 99% of the flour samples and 96% of the whole grain samples were classified correctly. Conclusions The results demonstrate the ability of NIRS to successfully discriminate between wheat samples with low-gliadin content and wild types. These findings are important for the development and analysis of foodstuff for celiac disease (CD) patients to achieve better dietary composition and a reduction in disease incidence. PMID:27018786

  3. Near-infrared spectroscopy of dark asteroids.

    PubMed

    Barucci, M A; Lazzarin, M; Owen, T; Barbieri, C; Fulchignoni, M

    1994-08-01

    Near-infrared (J, H and K bands) spectra of nine dark asteroids (chosen among a sample of supposed primitive objects between C and D classes) have been obtained at the Mauna Kea Observatory (Hawaii) with the 2.2-m telescope using KSPEC as spectrograph. The aim of this work was to search for evidence of the presence of organic materials in these objects as found in other planetary bodies as 5145 Pholus, and in some cometary nuclei. A careful analysis of the data has revealed flat or slightly redder spectra than the solar one for all observed asteroids. No evidence of distinct absorption features was found. PMID:11539179

  4. Immunoglobulin G measurement in blood plasma using infrared spectroscopy.

    PubMed

    Hou, Siyuan; McClure, J Trenton; Shaw, R Anthony; Riley, Christopher B

    2014-01-01

    A rapid, simple, and inexpensive method to measure the immunoglobulin G (IgG) concentrations in blood samples in human and veterinary medicine is highly desired. Infrared spectroscopy (coupled with chemometric manipulation of spectral data) has the advantages of simple sample preparation, rapid implementation of analysis, and low cost. Here a method that exploits infrared spectroscopy as the basis to measure IgG concentration in animal plasma samples is reported, with radial immunodiffusion (RID) used as the reference test method for partial least squares (PLS) calibration model development. Smoothed non-derivative and the second-order derivative spectra were used to develop calibration models. Various additional spectral preprocessing steps were evaluated to optimize the calibration models, and the possible benefits of using an internal standard (potassium thiocyanate [KSCN]) were investigated. Monte Carlo cross-validation was used to determine the optimal number of PLS factors, and an independent prediction set was used to test the predictive performances of provisional models. The effects of various preprocessing options (spectral smoothing, derivation, normalization, region selection, mean-centering, and standard deviation scaling) on quantification accuracy were investigated. The root mean squared error of prediction (RMSEP) for different combinations of spectra preprocessing steps was 394 ± 36 mg/dL for the non-derivative spectra and 427 ± 101 mg/dL for the second-order derivative spectra. Immunoglobulin G concentrations produced by the optimized PLS model for the non-derivative spectra (RMSEP = 352 mg/dL) were found to be stable with respect to different splits of the samples among the calibration, validation, and prediction sets. The precision of the Fourier transform infrared (FT-IR) method is found to be slightly superior to that of the RID method. The results of this work indicate that infrared spectroscopy is a promising technique for economically and

  5. Analysis of the hydrogen and oxygen stable isotope ratios of beverage waters without prior water extraction using isotope ratio infrared spectroscopy.

    PubMed

    Chesson, Lesley A; Bowen, Gabriel J; Ehleringer, James R

    2010-11-15

    Hydrogen (δ(2)H) and oxygen (δ(18)O) stable isotope analysis is useful when tracing the origin of water in beverages, but traditional analytical techniques are limited to pure or extracted waters. We measured the isotopic composition of extracted beverage water using both isotope ratio infrared spectroscopy (IRIS; specifically, wavelength-scanned cavity ring-down spectroscopy) and isotope ratio mass spectrometry (IRMS). We also analyzed beer, sodas, juices, and milk 'as is' using IRIS. For IRIS analysis, four sequential injections of each sample were measured and data were corrected for sample-to-sample memory using injections (a) 1-4, (b) 2-4, and (c) 3-4. The variation between δ(2)H and δ(18)O values calculated using the three correction methods was larger for unextracted (i.e., complex) beverages than for waters. The memory correction was smallest when using injections 3-4. Beverage water δ(2)H and δ(18)O values generally fit the Global Meteoric Water Line, with the exception of water from fruit juices. The beverage water stable isotope ratios measured using IRIS agreed well with the IRMS data and fit 1:1 lines, with the exception of sodas and juices (δ(2)H values) and beers (δ(18)O values). The δ(2)H and δ(18)O values of waters extracted from beer, soda, juice, and milk were correlated with complex beverage δ(2)H and δ(18)O values (r = 0.998 and 0.997, respectively) and generally fit 1:1 lines. We conclude that it is possible to analyze complex beverages, without water extraction, using IRIS although caution is needed when analyzing beverages containing sugars, which can clog the syringe and increase memory, or alcohol, a known spectral interference. PMID:20941769

  6. Near-infrared spectroscopy. Innovative technology summary report

    SciTech Connect

    Not Available

    1999-07-01

    A near-infrared (NIR) spectroscopy system with a remote fiber-optic probe was developed and demonstrated to measure the water content of high-level radioactive wastes from the underground storage tanks at the Hanford Site in richland Washington. The technology was developed as a cost-effective and safer alternative to the thermogravimetric analysis (TGA) technique in use as the baseline. This work was supported by the Tanks Focus Area (TFA) within the Department of Energy`s (DOE) Office of Science and Technology (OST) in cooperation with the Hanford Tank Waste Remediation System (TWRS) Program.

  7. Infrared laser-induced breakdown spectroscopy emissions from energetic materials

    NASA Astrophysics Data System (ADS)

    Yang, Clayton S.; Brown, E.; Hommerich, Uwe; Trivedi, Sudhir B.; Samuels, Alan C.; Snyder, A. Peter

    2011-05-01

    Laser-induced breakdown spectroscopy (LIBS) has shown great promise for applications in chemical, biological, and explosives (CBE) sensing and has significant potential for real time standoff detection and analysis. We have studied LIBS emissions in the mid-infrared (MIR) spectral region for potential applications in CBE sensing. Detailed MIR-LIBS studies were performed for several energetic materials for the first time. In this study, the IR signature spectral region between 4 - 12 um was mined for the appearance of MIR-LIBS emissions that are directly indicative of oxygenated breakdown products as well as partially dissociated and recombination molecular species.

  8. The spotted contact binary SS ARIETIS - Spectroscopy and infrared photometry

    NASA Astrophysics Data System (ADS)

    Rainger, P. P.; Bell, S. A.; Hilditch, R. W.

    1992-02-01

    The first infrared photometry for the W-UMa system SS Ari is presented. An analysis based on medium-resolution spectroscopy presented here shows that SS Ari is a W-type system with a mass ratio of 0.33. It seems certain that the asymmetry in the published light curves and those obtained for this study can be explained by the effect of spots on one or possibly both components of the system. The precise location, size and temperature of these spots require the use of Doppler Imaging techniques in conjunction with high-quality multiband photometry.

  9. An infrared spectroscopy method to detect ammonia in gastric juice.

    PubMed

    Giovannozzi, Andrea M; Pennecchi, Francesca; Muller, Paul; Balma Tivola, Paolo; Roncari, Silvia; Rossi, Andrea M

    2015-11-01

    Ammonia in gastric juice is considered a potential biomarker for Helicobacter pylori infection and as a factor contributing to gastric mucosal injury. High ammonia concentrations are also found in patients with chronic renal failure, peptic ulcer disease, and chronic gastritis. Rapid and specific methods for ammonia detection are urgently required by the medical community. Here we present a method to detect ammonia directly in gastric juice based on Fourier transform infrared spectroscopy. The ammonia dissolved in biological liquid samples as ammonium ion was released in air as a gas by the shifting of the pH equilibrium of the ammonium/ammonia reaction and was detected in line by a Fourier transform infrared spectroscopy system equipped with a gas cell for the quantification. The method developed provided high sensitivity and selectivity in ammonia detection both in pure standard solutions and in a simulated gastric juice matrix over the range of diagnostic concentrations tested. Preliminary analyses were also performed on real gastric juice samples from patients with gastric mucosal injury and with symptoms of H. pylori infection, and the results were in agreement with the clinicopathology information. The whole analysis, performed in less than 10 min, can be directly applied on the sample without extraction procedures and it ensures high specificity of detection because of the ammonia fingerprint absorption bands in the infrared spectrum. This method could be easily used with endoscopy instrumentation to provide information in real time and would enable the endoscopist to improve and integrate gastroscopic examinations. PMID:26377936

  10. Rotationally resolved infrared spectroscopy of adamantane

    NASA Astrophysics Data System (ADS)

    Pirali, O.; Boudon, V.; Oomens, J.; Vervloet, M.

    2012-01-01

    We present the first rotationally resolved spectra of adamantane (C10H16) applying gas-phase Fourier transform infrared (IR) absorption spectroscopy. High-resolution IR spectra are recorded in the 33-4500 cm-1range using as source of IR radiation both synchrotron radiation (at the AILES beamline of the SOLEIL synchrotron) as well as a classical globar. Adamantane is a spherical top molecule with tetrahedral symmetry (Td point group) and has no permanent dipole moment in its vibronic ground state. Of the 72 fundamental vibrational modes in adamantane, only 11 are IR active. Here we present rotationally resolved spectra for seven of them: ν30, ν28, ν27, ν26, ν25, ν24, and ν23. The typical rotational structure of spherical tops is observed and analyzed using the STDS software developed in the Dijon group, which provides the first accurate energy levels and rotational constants for seven fundamental modes. Rotational levels with quantum numbers as high as J = 107 have been identified and included in the fit leading to a typical standard deviation of about 10-3 cm-1.

  11. Infrared spectroscopy of anionic hydrated fluorobenzenes

    SciTech Connect

    Schneider, Holger; Vogelhuber, Kristen M.; Weber, J. Mathias

    2007-09-21

    We investigate the structural motifs of anionic hydrated fluorobenzenes by infrared photodissociation spectroscopy and density functional theory. Our calculations show that all fluorobenzene anions under investigation are strongly distorted from the neutral planar molecular geometries. In the anions, different F atoms are no longer equivalent, providing structurally different binding sites for water molecules and giving rise to a multitude of low-lying isomers. The absorption bands for hexa- and pentafluorobenzene show that only one isomer for the respective monohydrate complexes is populated in our experiment. For C{sub 6}F{sub 6}{sup -}{center_dot}H{sub 2}O, we can assign these bands to an isomer where water forms a weak double ionic hydrogen bond with two F atoms in the ion, in accord with the results of Bowen et al. [J. Chem. Phys. 127, 014312 (2007), following paper.] The spectroscopic motif of the binary complexes changes slightly with decreasing fluorination of the aromatic anion. For dihydrated hexafluorobenzene anions, several isomers are populated in our experiments, some of which may be due to hydrogen bonding between water molecules.

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

    PubMed

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

    2015-10-01

    Sage (Salvia officinalis L.) is cultivated worldwide for its aromatic leaves, which are used as herbal spice, and for phytopharmaceutical applications. Fast analytical strategies for essential oil analysis, performed directly on plant material, would reduce the delay between sampling and analytical results. This would enhance product quality by improving technical control of cultivation. The attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR) method described here provides a reliable calibration model for quantification of essential oil components [EOCs; R(2) = 0.96; root-mean-square error of cross-validation (RMSECV) = 0.249 mL 100 g(-1) of dry matter (DM); and range = 1.115-5.280 mL 100 g(-1) of DM] and main constituents [e.g., α-thujone/β-thujone; R(2) = 0.97/0.86; RMSECV = 0.0581/0.0856 mL 100 g(-1) of DM; and range = 0.010-1.252/0.005-0.893 mL 100 g(-1) of DM] directly on dried intact leaves of sage. Except for drying, no further sample preparation is required for ATR-FTIR, and the measurement time of less than 5 min per sample contrasts with the most common alternative of hydrodistillation followed by gas chromatography analysis, which can take several hours per sample. PMID:26360136

  13. Development of Electronic Nose and Near Infrared Spectroscopy Analysis Techniques to Monitor the Critical Time in SSF Process of Feed Protein

    PubMed Central

    Jiang, Hui; Chen, Quansheng

    2014-01-01

    In order to assure the consistency of the final product quality, a fast and effective process monitoring is a growing need in solid state fermentation (SSF) industry. This work investigated the potential of non-invasive techniques combined with the chemometrics method, to monitor time-related changes that occur during SSF process of feed protein. Four fermentation trials conducted were monitored by an electronic nose device and a near infrared spectroscopy (NIRS) spectrometer. Firstly, principal component analysis (PCA) and independent component analysis (ICA) were respectively applied to the feature extraction and information fusion. Then, the BP_AdaBoost algorithm was used to develop the fused model for monitoring of the critical time in SSF process of feed protein. Experimental results showed that the identified results of the fusion model are much better than those of the single technique model both in the training and validation sets, and the complexity of the fusion model was also less than that of the single technique model. The overall results demonstrate that it has a high potential in online monitoring of the critical moment in SSF process by use of integrating electronic nose and NIRS techniques, and data fusion from multi-technique could significantly improve the monitoring performance of SSF process. PMID:25330048

  14. BATSE spectroscopy analysis system

    NASA Technical Reports Server (NTRS)

    Schaefer, Bradley E.; Bansal, Sandhia; Basu, Anju; Brisco, Phil; Cline, Thomas L.; Friend, Elliott; Laubenthal, Nancy; Panduranga, E. S.; Parkar, Nuru; Rust, Brad

    1992-01-01

    The Burst and Transient Source Experiment (BATSE) Spectroscopy Analysis System (BSAS) is the software system which is the primary tool for the analysis of spectral data from BATSE. As such, Guest Investigators and the community as a whole need to know its basic properties and characteristics. Described here are the characteristics of the BATSE spectroscopy detectors and the BSAS.

  15. A study of infrared spectroscopy de-noising based on LMS adaptive filter

    NASA Astrophysics Data System (ADS)

    Mo, Jia-qing; Lv, Xiao-yi; Yu, Xiao

    2015-12-01

    Infrared spectroscopy has been widely used, but which often contains a lot of noise, so the spectral characteristic of the sample is seriously affected. Therefore the de-noising is very important in the spectrum analysis and processing. In the study of infrared spectroscopy, the least mean square (LMS) adaptive filter was applied in the field firstly. LMS adaptive filter algorithm can reserve the detail and envelope of the effective signal when the method was applied to infrared spectroscopy of breast cancer which signal-to-noise ratio (SNR) is lower than 10 dB, contrast and analysis the result with result of wavelet transform and ensemble empirical mode decomposition (EEMD). The three evaluation standards (SNR, root mean square error (RMSE) and the correlation coefficient (ρ)) fully proved de-noising advantages of LMS adaptive filter in infrared spectroscopy of breast cancer.

  16. Discrepancies between isotope ratio infrared spectroscopy and isotope ratio mass spectrometry for the stable isotope analysis of plant and soil waters.

    PubMed

    West, Adam G; Goldsmith, Gregory R; Brooks, Paul D; Dawson, Todd E

    2010-07-30

    The use of isotope ratio infrared spectroscopy (IRIS) for the stable hydrogen and oxygen isotope analysis of water is increasing. While IRIS has many advantages over traditional isotope ratio mass spectrometry (IRMS), it may also be prone to errors that do not impact upon IRMS analyses. Of particular concern is the potential for contaminants in the water sample to interfere with the spectroscopy, thus leading to erroneous stable isotope data. Water extracted from plant and soil samples may often contain organic contaminants. The extent to which contaminants may interfere with IRIS and thus impact upon data quality is presently unknown. We tested the performance of IRIS relative to IRMS for water extracted from 11 plant species and one organic soil horizon. IRIS deviated considerably from IRMS for over half of the samples tested, with deviations as large as 46 per thousand (delta(2)H) and 15.4 per thousand (delta(18)O) being measured. This effect was reduced somewhat by using activated charcoal to remove organics from the water; however, deviations as large as 35 per thousand (delta(2)H) and 11.8 per thousand (delta(18)O) were still measured for these cleaned samples. Interestingly, the use of activated charcoal to clean water samples had less effect than previously thought for IRMS analyses. Our data show that extreme caution is required when using IRIS to analyse water samples that may contain organic contaminants. We suggest that the development of new cleaning techniques for removing organic contaminants together with instrument-based software to flag potentially problematic samples are necessary to ensure accurate plant and soil water analyses using IRIS. PMID:20552579

  17. 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

  18. Validation of origins of tea samples using partial least squares analysis and Euclidean distance method with near-infrared spectroscopy data

    NASA Astrophysics Data System (ADS)

    He, Wei; Zhou, Jian; Cheng, Hao; Wang, Liyuan; Wei, Kang; Wang, Weifeng; Li, Xinghui

    2012-02-01

    In today's global food markets, the ability to trace the origins of agricultural products is becoming increasingly important. We developed an efficient procedure for validating the authenticity and origin of tea samples where Partial Least Squares and Euclidean Distance methods, based on near-infrared spectroscopy data, were combined to classify tea samples from different tea producing areas. Four models for identification of authenticity of tea samples were constructed and utilized in our two-step procedure. High accuracy rates of 98.60%, 97.90%, 97.55%, and 99.83% for the calibration set, and 97.19%, 97.54%, 97.83%, 100% for test set, were achieved. After the first identification step, employing the four origin authenticity models, followed by the second step using the Euclidean Distance method, accuracy rates for specific origin identification were 98.43% in the calibration set and 96.84% in the test set. This method, employing two-step analysis of multi-origin model, accurately identified the origin of tea samples collected in four different areas. This study provided a potential reference method for the detection of "geographical indication" of agricultural products' and is available for use in traceability of origin studies.

  19. Springtime Arctic ground-based spectroscopy of O3 and related trace gases at Eureka, Canada - Part 1: Evaluation of the analysis method and comparison with infrared measurements

    NASA Astrophysics Data System (ADS)

    Farahani, E.; Strong, K.; Mittermeier, R. L.; Fast, H.; van Roozendael, M.; Fayt, C.

    2009-02-01

    For the first time in spring 1999 the ground-based UV-visible zenith-sky measurements of stratospheric gases were performed at Environment Canada's Arctic Stratospheric Ozone Observatory (ASTRO) located at Eureka, Nunavut, Canada (80.05° N, 86.42° W, 610 m a.s.l.). The University of Toronto UV-visible ground-based spectrometer (UT-GBS) has been deployed for nine years afterwards at Eureka to measure ozone and NO2 total columns by using sunlight scattered from the zenith sky during spring, when the conditions leading to polar ozone depletion develop. During spring 2000, elevated OClO slant column densities were also measured for the first time. First dedicated analysis of UT-GBS measurements applying two independent differential optical absorption spectroscopy algorithms was performed on spectra recorded during spring 2000. The resulting ozone and NO2 total columns agreed to 4% and 5% or better, respectively. Also, first four years of UT-GBS results (1999-2003) were compared with those made by ozonesondes and by the Meteorogical Service of Canada Fourier transform infrared spectrometer (MSC FTS) at ASTRO, which has been operated by Canada's Department of Environment for measuring the total columns of several stratospheric gases. The comparison of UT-GBS and MSC FTS ozone total columns proved to be better than 5% for the periods when both instruments were viewing similar air masses.

  20. Near-infrared (NIR) imaging analysis of polylactic acid (PLA) nanocomposite by multiple-perturbation two-dimensional (2D) correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Shinzawa, Hideyuki; Murakami, Takurou N.; Nishida, Masakazu; Kanematsu, Wataru; Noda, Isao

    2014-07-01

    Multiple-perturbation two-dimensional (2D) correlation spectroscopy was applied to sets of near-infrared (NIR) imaging data of polylactic acid (PLA) nanocomposite samples undergoing UV degradation. Incorporation of clay nanoparticles substantially lowers the surface free energy barrier for the nucleation of PLA and eventually increases the frequency of the spontaneous nucleation of PLA crystals. Thus, when exposed to external stimuli such as UV light, PLA nanocomposite may show different structure alternation depending on the clay dispersion. Multiple-perturbation 2D correlation analysis of the PLA nanocomposite samples revealed different spatial variation between crystalline and amorphous structure of PLA, and the phenomenon especially becomes acute in the region where the clay particles are coagulated. The incorporation of the clay leads to the cleavage-induced crystallization of PLA when the sample is subjected to the UV light. The additional development of the ordered crystalline structure then works favorably to restrict the initial degradation of the polymer, providing the delay in the weight loss of the PLA.

  1. Fourier transform mid-infrared spectroscopy (FT-MIR) combined with chemometrics for quantitative analysis of dextrin in Danshen (Salvia miltiorrhiza) granule.

    PubMed

    Guo, Tao; Feng, Wei-Hong; Liu, Xiao-Qian; Gao, Hui-Min; Wang, Zhi-Min; Gao, Liang-Liang

    2016-05-10

    The granule of Chinese medicine (GCM) is prepared by water-soluble extract of single yinpian (WESY) of herbal medicine, and used as a drug ingredient for clinical formulation. The WESY content or corresponding yinpian amount is the most important parameter in evaluating the quality of GCM. Low WESY content reflects poor GCM. Classical quantitative methods, such as HPLC, cannot fully detect the adulteration by adding characteristic ingredients and less WESY production. GCM is composed of WESY and a high content of specific excipient. The WESY content in the GCM may be indirectly analyzed using mid-infrared spectroscopy (MIR). In this paper, a quantitative method to evaluate the quality of Danshen (Salvia miltiorrhiza) granule (DG) was developed using MIR combined with chemometrics. Appropriate characteristic quantitative regions (CQR) were extracted by selecting the spectral regions corresponding to altered excipient content in DG. The best model of dextrin content determination in DG with low RMSEC of 1.97, low RMSEP of 2.07, and excellent RPD of 5.03 (>5.0) was obtained using partial least-squares (PLS) regression, and validated using accepted values of precision and recovery. The results suggest that FT-MIR combined with PLS is a rapid and valuable analytical tool to determine the WESY in DG based on excipient content. The model enabling indirect calculation of WESY content in GCM represents a reference standard for rapid analysis of other WESYs in GCM industry. PMID:26859611

  2. Application of functional data analysis in classification and clustering of functional near-infrared spectroscopy signal in response to noxious stimuli.

    PubMed

    Pourshoghi, Ahmad; Zakeri, Issa; Pourrezaei, Kambiz

    2016-10-01

    We introduce the application of functional data analysis (fDA) on functional near-infrared spectroscopy (fNIRS) signals for the development of an accurate and clinically practical assessment method of pain perception. We used the cold pressor test to induce different levels of pain in healthy subjects while the fNIRS signal was recorded from the frontal regions of the brain. We applied fDA on the collected fNIRS data to convert discrete samples into continuous curves. This method enabled us to represent the curves as a linear combination of basis functions. We utilized bases coefficients as features that represent the shape of the signals (as opposed to extracting defined features from signal) and used them to train a support vector machine to classify the signals based on the level of induced pain. We achieved 94% of accuracy to classify low-pain and high-pain signals. Moreover applying hierarchical clustering on the coefficients, we found three clusters in the data which represented low-pain (one cluster) and high-pain groups (two clusters) with an accuracy of 91.2%. The center of these clusters can represent the prototype fNIRS response of that pain level. PMID:27155020

  3. Characterizing accuracy of total hemoglobin recovery using contrast-detail analysis in 3D image-guided near infrared spectroscopy with the boundary element method

    PubMed Central

    Ghadyani, Hamid R.; Srinivasan, Subhadra; Pogue, Brian W.; Paulsen, Keith D.

    2010-01-01

    The quantification of total hemoglobin concentration (HbT) obtained from multi-modality image-guided near infrared spectroscopy (IG-NIRS) was characterized using the boundary element method (BEM) for 3D image reconstruction. Multi-modality IG-NIRS systems use a priori information to guide the reconstruction process. While this has been shown to improve resolution, the effect on quantitative accuracy is unclear. Here, through systematic contrast-detail analysis, the fidelity of IG-NIRS in quantifying HbT was examined using 3D simulations. These simulations show that HbT could be recovered for medium sized (20mm in 100mm total diameter) spherical inclusions with an average error of 15%, for the physiologically relevant situation of 2:1 or higher contrast between background and inclusion. Using partial 3D volume meshes to reduce the ill-posed nature of the image reconstruction, inclusions as small as 14mm could be accurately quantified with less than 15% error, for contrasts of 1.5 or higher. This suggests that 3D IG-NIRS provides quantitatively accurate results for sizes seen early in treatment cycle of patients undergoing neoadjuvant chemotherapy when the tumors are larger than 30mm. PMID:20720975

  4. Use of Mid- and Near-Infrared Spectroscopy to Track Degradation of Polyactide Eating Utensils and Containers During Composting

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Near-infrared spectroscopy (NIRS) has been used for decades for quantitative analysis of many agricultural products including forages, grains and foods, and more recently has become a powerful tool in the analysis of pharmaceutical ingredients and products. Mid-infrared spectroscopy (MIRS) has been ...

  5. Infrared spectroscopy of Jupiter and Saturn

    NASA Technical Reports Server (NTRS)

    Knacke, Roger F.

    1993-01-01

    Infrared spectroscopy provides unique insights into the chemistry and dynamics of the atmospheres of Jupiter, Saturn, and Titan. In 1991 we obtained data at J, H, K, and M and made repeated observations of Titan's albedo as the satellite orbited Saturn. The J albedo is 12% +/- 3% greater than the albedo measured in 1979; the H and K albedos are the same. There was no evidence for variations at any wavelength over the eastern half of Titan's orbit. We also obtained low resolution (R=50) spectra of Titan between 3.1 and 5.1 microns. The spectra contain evidence for CO and CH3D absorptions. Spectra of Callisto and Ganymede in the 4.5 micron spectral region are featureless and give albedos of 0.08 and 0.04 respectively. If Titan's atmosphere is transparent near 5 microns, its surface albedo there is similar to Callisto's. In 1992 and 1993 we obtained further spectroscopic data of Titan with the UKIRT CGS4 spectrometer. We discovered two unexpected and unexplained spectral features in the 3-4 micron spectrum of Titan. An apparent emission feature near the 3 micron (nu sub 3) band of methane indicated temperatures higher than known to be present in Titan's upper stratosphere and may be caused by unexpected non-LTE emission. An absorption feature near 3.47 microns may be caused by absorption in solid grains or aerosols in Titan's clouds. The feature is similar but not identical to organics in the interstellar matter and in comets.

  6. Mid-Infrared Spectroscopy Analysis of the Effects of Erbium, Chromium:Yattrium-Scandium-Gallium-Garnet (Er,Cr:YSGG) Laser Irradiation on Bone Mineral and Organic Components.

    PubMed

    Benetti, Carolina; Ana, Patricia Aparecida; Bachmann, Luciano; Zezell, Denise Maria

    2015-12-01

    The effects of varying the energy density of a high-intensity erbium, chromium: yttrium-scandium-gallium-garnet (Er,Cr:YSGG) laser on the mineral and organic components of bone tissue were evaluated using Fourier transform infrared spectroscopy. Bone samples obtained from the tibias of rabbits were irradiated with five energy densities (3, 6, 8, 12, and 15 J/cm(2)), and the effects on the carbonate to phosphate ratio and in the organic components were compared with those of nonirradiated samples. The increased temperature during the laser irradiation was also measured using infrared thermography to relate the observed spectral changes to the laser thermal effects. The analyses of the infrared spectra suggests that the irradiation with Er,Cr:YSGG promoted changes in bone tissue in both the mineral and organic components that depend on the laser energy density, pointing to the importance of using the proper energy density in clinical procedures. PMID:26555304

  7. Structures of aspartic acid-96 in the L and N intermediates of bacteriorhodopsin: analysis by Fourier transform infrared spectroscopy

    NASA Technical Reports Server (NTRS)

    Maeda, A.; Sasaki, J.; Shichida, Y.; Yoshizawa, T.; Chang, M.; Ni, B.; Needleman, R.; Lanyi, J. K.

    1992-01-01

    The light-induced difference Fourier transform infrared spectrum between the L or N intermediate minus light-adapted bacteriorhodopsin (BR) was measured in order to examine the protonated states and the changes in the interactions of carboxylic acids of Asp-96 and Asp-115 in these intermediates. Vibrational bands due to the protonated and unprotonated carboxylic acid were identified by isotope shift and band depletion upon substitution of Asp-96 or -115 by asparagine. While the signal due to the deprotonation of Asp-96 was clearly observed in the N intermediate, this residue remained protonated in L. Asp-115 was partially deprotonated in L. The C = O stretching vibration of protonated Asp-96 of L showed almost no shift upon 2H2O substitution, in contrast to the corresponding band of Asp-96 or Asp-115 of BR, which shifted by 9-12 cm-1 under the same conditions. In the model system of acetic acid in organic solvents, such an absence of the shift of the C = O stretching vibration of the protonated carboxylic acid upon 2H2O substitution was seen only when the O-H of acetic acid is hydrogen-bonded. The non-hydrogen-bonded monomer showed the 2H2O-dependent shift. Thus, the O-H bond of Asp-96 enters into hydrogen bonding upon conversion of BR to L. Its increased hydrogen bonding in L is consistent with the observed downshift of the O-H stretching vibration of the carboxylic acid of Asp-96.

  8. 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.

  9. 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.

  10. Development of a Fourier transform infrared spectroscopy coupled to UV-Visible analysis technique for aminosides and glycopeptides quantitation in antibiotic locks.

    PubMed

    Sayet, G; Sinegre, M; Ben Reguiga, M

    2014-01-01

    Antibiotic Lock technique maintains catheters' sterility in high-risk patients with long-term parenteral nutrition. In our institution, vancomycin, teicoplanin, amikacin and gentamicin locks are prepared in the pharmaceutical department. In order to insure patient safety and to comply to regulatory requirements, antibiotic locks are submitted to qualitative and quantitative assays prior to their release. The aim of this study was to develop an alternative quantitation technique for each of these 4 antibiotics, using a Fourier transform infrared (FTIR) coupled to UV-Visible spectroscopy and to compare results to HPLC or Immunochemistry assays. Prevalidation studies permitted to assess spectroscopic conditions used for antibiotic locks quantitation: FTIR/UV combinations were used for amikacin (1091-1115cm(-1) and 208-224nm), vancomycin (1222-1240cm(-1) and 276-280nm), and teicoplanin (1226-1230cm(-1) and 278-282nm). Gentamicin was quantified with FTIR only (1045-1169cm(-1) and 2715-2850cm(-1)) due to interferences in UV domain of parabens, preservatives present in the commercial brand used to prepare locks. For all AL, the method was linear (R(2)=0.996 to 0.999), accurate, repeatable (intraday RSD%: from 2.9 to 7.1% and inter-days RSD%: 2.9 to 5.1%) and precise. Compared to the reference methods, the FTIR/UV method appeared tightly correlated (Pearson factor: 97.4 to 99.9%) and did not show significant difference in recovery determinations. We developed a new simple reliable analysis technique for antibiotics quantitation in locks using an original association of FTIR and UV analysis, allowing a short time analysis to identify and quantify the studied antibiotics. PMID:24438668

  11. Infrared quantitative spectroscopy and planetary atmospheres

    NASA Astrophysics Data System (ADS)

    Flaud, J.-M.

    2009-04-01

    Optical measurements of atmospheric minor constituents are carried out using spectrometers working in the UV-visible, infrared and microwave spectral ranges. In all cases the quality of the analysis and of the interpretation of the atmospheric spectra requires the best possible knowledge of the molecular parameters of the species of interest. To illustrate this point we will concentrate on recent laboratory studies of nitric acid, chlorine nitrate and formaldehyde. Nitric acid is one of the important minor constituent of the terrestrial atmosphere. Using new and accurate experimental results concerning the spectroscopic properties of the H14NO3 and H15NO3 molecules, as well as improved theoretical methods (Perrin et al., 2004), it has been possible to generate an improved set of line parameters for these molecules in the 11.2 μm spectral region. These line parameters were used to detect for the first time the H15NO3 molecule in the atmosphere analyzing atmospheric spectra recorded by the MIPAS experiment. The retrievals of chlorine nitrate profiles are usually performed using absorption cross sections (Birk and Wagner, 2003). Following a high resolution analysis of the ν3 and ν4bands of this species in the 12.8 μm region wepropose, as a possibility, to use line by line calculation simulating its ν4Q-branch for the atmospheric temperature and pressure ranges. For the measurement of atmospheric formaldehyde concentrations, mid-infrared and ultraviolet absorptions are both used by ground, air or satellite instruments. It is then of the utmost importance to have consistent spectral parameters in these various spectral domains. Consequently the aim of the study performed at LISA (Gratien et al., 2007) was to intercalibrate formaldehyde spectra in the infrared and ultraviolet regions acquiring simultaneously UV and IR spectra using a common optical cell. The results of the work will be presented. Also high resolution infrared data derived from Perrin et al., 2003

  12. Discrimination of cultivation ages and cultivars of ginseng leaves using Fourier transform infrared spectroscopy combined with multivariate analysis

    PubMed Central

    Kwon, Yong-Kook; Ahn, Myung Suk; Park, Jong Suk; Liu, Jang Ryol; In, Dong Su; Min, Byung Whan; Kim, Suk Weon

    2013-01-01

    To determine whether Fourier transform (FT)-IR spectral analysis combined with multivariate analysis of whole-cell extracts from ginseng leaves can be applied as a high-throughput discrimination system of cultivation ages and cultivars, a total of total 480 leaf samples belonging to 12 categories corresponding to four different cultivars (Yunpung, Kumpung, Chunpung, and an open-pollinated variety) and three different cultivation ages (1 yr, 2 yr, and 3 yr) were subjected to FT-IR. The spectral data were analyzed by principal component analysis and partial least squares-discriminant analysis. A dendrogram based on hierarchical clustering analysis of the FT-IR spectral data on ginseng leaves showed that leaf samples were initially segregated into three groups in a cultivation age-dependent manner. Then, within the same cultivation age group, leaf samples were clustered into four subgroups in a cultivar-dependent manner. The overall prediction accuracy for discrimination of cultivars and cultivation ages was 94.8% in a cross-validation test. These results clearly show that the FT-IR spectra combined with multivariate analysis from ginseng leaves can be applied as an alternative tool for discriminating of ginseng cultivars and cultivation ages. Therefore, we suggest that this result could be used as a rapid and reliable F1 hybrid seed-screening tool for accelerating the conventional breeding of ginseng. PMID:24558311

  13. Metal nanofilms studied with infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Fahsold, Gerhard; Priebe, Andreas; Pucci, Annemarie; Otto, Andreas

    2006-03-01

    Metal films with thickness in the nanometer range are optically transparent. In the IR range their transmittance may show both the Drude-type behaviour of coalesced islands and the tail of the plasmon absorption of single islands. Therefore, IR transmittance spectroscopy is a sensitive tool for in-situ studies of metal-film growth on insulating substrates and of the film conductivity. With IR transmittance spectroscopy the in-plane film conductivity and its correlation to the film-growth process can be determined without electrical contacts. Adsorbate induced changes can be observed well. Their analysis may give insight into the adsorbate-metal bonding. Depending on the film's roughness the IR lines of adsorbate-vibration modes may be strongly modified because of their interaction with electronic excitations of the film. The atomic roughness of cold-condensed metal films produces additional IR activity: strong IR activity of Raman lines of centrosymmetric adsorbate molecules is observed in those cases where the adsorbate has states close to the Fermi level.

  14. The Role Of Infrared Spectroscopy In Quality Control And Chemical Process Analysis - New Applications For FT-IR Spectrometers

    NASA Astrophysics Data System (ADS)

    Coates, John

    1989-12-01

    FT-IR spectrometry has evolved from the research tool of the mid 1970s into a simple push-button technique for the routine testing laboratory in the late 1980s. This evolution has taken place in several stages, and has involved key developments in technology. There are at least three changes in the technology that have contributed - the development of rugged, compact spectrometers, the production of table-top computer systems, and the design of high-efficiency optical sampling accessories. The combination of these developments has not only extended the application of FT-IR technology into routine analysis, it has also opened the door for a potentially much larger opportunity, custom-designed instrumentation for product quality control and chemical process analysis.

  15. Pyrolysis Product Evolution Characteristics of Bio-Ferment Residue Using Thermogravimetric Analysis, Fourier Transform Infrared Spectroscopy, and Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Du, Y.; Jiang, X.; Ma, X.; Liu, X.; Lv, G.; Jin, Y.; Wang, F.; Chi, Y.; Yan, J.

    2015-01-01

    Bio-ferment residues (BR) are wastes produced by a biological fermentation process for the production of antibiotics. In this work, the evolution characteristics of pyrolysis products of BR were studied using TG-FTIR analysis and MS analysis. It was found that species such as H2O, NH3, CH4, carboxylic acid, aldehydes, alkanes, HCN, HNCO, CO, and CO2 were released at a temperature lower than 600°C. Above 600°C, the dominant products were H2, CO, and CO2. Scarcely any acetylene or benzene was observed. HCN and HNCO were found to evolve in a small amount, while other potential pollutants such as H2S, COS, and CS2 were hardly detected.

  16. Metallicity determination of M dwarfs. High-resolution infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Lindgren, Sara; Heiter, Ulrike; Seifahrt, Andreas

    2016-02-01

    Context. Several new techniques to determine the metallicity of M dwarfs with better precision have been developed over the last decades. However, most of these studies were based on empirical methods. In order to enable detailed abundance analysis, standard methods established for warmer solar-like stars, i.e. model-dependent methods using fitting of synthetic spectra, still need to be used. Aims: In this work we continue the reliability confirmation and development of metallicity determinations of M dwarfs using high-resolution infrared spectra. The reliability was confirmed through analysis of M dwarfs in four binary systems with FGK dwarf companions and by comparison with previous optical studies of the FGK dwarfs. Methods: The metallicity determination was based on spectra taken in the J band (1.1-1.4 μm) with the CRIRES spectrograph. In this part of the infrared, the density of stellar molecular lines is limited, reducing the amount of blends with atomic lines enabling an accurate continuum placement. Lines of several atomic species were used to determine the stellar metallicity. Results: All binaries show excellent agreement between the derived metallicity of the M dwarf and its binary companion. Our results are also in good agreement with values found in the literature. Furthermore, we propose an alternative way to determine the effective temperature of M dwarfs of spectral types later than M2 through synthetic spectral fitting of the FeH lines in our observed spectra. Conclusions: We have confirmed that a reliable metallicity determination of M dwarfs can be achieved using high-resolution infrared spectroscopy. We also note that metallicites obtained with photometric metallicity calibrations available for M dwarfs only partly agree with the results we obtain from high-resolution spectroscopy. Based on data obtained at ESO-VLT, Paranal Observatory, Chile, Program ID 082.D-0838(A) and 084.D-1042(A).

  17. Ante mortem identification of BSE from serum using infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Schmitt, Jürgen; Lasch, Peter; Beekes, Michael; Udelhoven, Thomas; Eiden, Michael; Fabian, Heinz; Petrich, Wolfgang H.; Naumann, Dieter

    2004-07-01

    In our former studies a diagnostic approach for the detection of transmissible spongiform encephalopaties (TSE) based on FT-IR spectroscopy in combination with artificial neural networks was described, based on a controlled animal study with terminally ill Syrian hamsters and control animals. As a consequence of the bovine spongiform encephalopathy (BSE) crisis in Europe, the development of a disgnostic ante mortem test for cattle has become a matter of great scientific importance and public interest. Since 1986 more than 180,000 clinical cases of BSE have been observed in the UK alone. Most of these cases were confirmed by post mortem examination of brain tissue. However, BSE-related risk assessment and risk-management would greatly benefit from ante mortem testing on living animals. For example, a serum-based test could allow for screening of the cattle population, thus, even a BSE eradication program would be conceivable. Here we report on a novel method for ante mortem BSE testing, which combines infrared spectroscopy of serum samples with multivariate pattern recognition analysis. A classification algorithm was trained using infrared spectra of sera from more than 800 animals from a field study (including BSE positive, healthy controls and animals suffering from viral or bacterial infections). In two validation studies sensitivities of 85% and 87% and specificities of 84% and 91% were achieved, respectively. The combination of classification algorithms increased sensitivity and specificity to 96% and 92%, respectively.

  18. 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…

  19. Fourier transform infrared spectroscopy (FTIR) analysis, chlorophyll content and antioxidant properties of native and defatted foliage of green leafy vegetables.

    PubMed

    Sravan Kumar, S; Manoj, P; Giridhar, P

    2015-12-01

    FTIR analysis for five selected green leafy vegetables (GLVs) viz., Hibiscus cannabinus L., (kenaf), H. sabdariffa L., (roselle), Basella alba L., (vine spinach), B. rubra L. (malabar spinach) and Rumex vesicarius L., (sorrel) confirmed the presence of free alcohol, intermolecular bonded alcohol, intramolecular bonded alcohol, alkane, aromatic compounds, imine or oxime or ketone or alkene, phenol and amine stretching. The chlorophyll content was higher in native leaves of B. alba (2.96 g/kg) than defatted samples (1.11 g/kg). Total phenolic content (TPC) in H. sabdariffa native methanol extractives is more (17.6 g/kg) than defatted leaves (9.67 g/kg). Native B. rubra methanol extractives exhibited highest total flavonoid content (TFC) (21.59 g/kg), while that of R. vesicarius was lowest (3.21 g/kg). In general, antioxidant activities showed a significant reduction in retention of antioxidants in both native and defatted GLVs samples of ethanol and methanol extractives. Methanol extractives showed significantly stronger antioxidant activity probably due to greater solubility of phenolics and destruction of cellular components. PMID:26604386

  20. AKARI NEAR-INFRARED SPECTROSCOPY OF LUMINOUS INFRARED GALAXIES

    SciTech Connect

    Lee, Jong Chul; Lee, Myung Gyoon; Hwang, Ho Seong

    2012-09-01

    We present the AKARI near-infrared (NIR; 2.5-5 {mu}m) spectroscopic study of 36 (ultra)luminous infrared galaxies ((U)LIRGs) at z = 0.01-0.4. We measure the NIR spectral features including the strengths of 3.3 {mu}m polycyclic aromatic hydrocarbon emission and hydrogen recombination lines (Br{alpha} and Br{beta}), optical depths at 3.1 and 3.4 {mu}m, and NIR continuum slope. These spectral features are used to identify optically elusive, buried active galactic nuclei (AGNs). We find that half of the (U)LIRGs optically classified as non-Seyferts show AGN signatures in their NIR spectra. Using a combined sample of (U)LIRGs with NIR spectra in the literature, we measure the contribution of buried AGNs to the infrared luminosity from the spectral energy distribution fitting to the IRAS photometry. The contribution of these buried AGNs to the infrared luminosity is 5%-10%, smaller than the typical AGN contribution of (U)LIRGs including Seyfert galaxies (10%-40%). We show that NIR continuum slopes correlate well with WISE [3.4]-[4.6] colors, which would be useful for identifying a large number of buried AGNs using the WISE data.

  1. Detailed assessment of isotope ratio infrared spectroscopy and isotope ratio mass spectrometry for the stable isotope analysis of plant and soil waters

    NASA Astrophysics Data System (ADS)

    Zhao, L.; Xiao, H.; Zhou, J.; Wang, L.; Cheng, G.; Zhou, M.; Yin, L.; McCabe, M. F.

    2011-12-01

    As an alternative to isotope ratio mass spectrometry (IRMS) the isotope ratio infrared spectroscopy (IRIS) approach has the advantage of low cost, continuous measurement and capacity for field based application for the analysis of stable water isotopes. Recent studies have indicated that there are potential issues of organic contamination of the spectral signal in the IRIS method, resulting in errant readings for leaf samples. To gain a more thorough understanding of the effects of sample type (e.g., leaf, root, stem and soil), sample species, sampling time and climatic condition (dry vs. wet) on water isotope estimates using IRIS, we collected soil samples and plant components from a number of major species at a fine temporal resolution (every two hours for 24-48 hours) across three locations with different climatic conditions in the Heihe River Basin, China. The hydrogen and oxygen isotopic composition of the extracted water from these samples was measured using both an IRMS and IRIS instrument. Results show that the mean discrepancy between the IRMS and IRIS approach, for δ18O and δD respectively, was: -5.6% and -75.7% for leaf water; -4.0% and -23.3% for stem water; -3.4% and -28.2% for root water; -6.7% and -0.5% for xylem water; -0.06% and -0.3% for xylem flow; and -0.1% and 0.3% for soil water. The order of the discrepancy followed: leaf > stem ≈ root > xylem > xylem flow ≈ soil. In general, species of the same functional types (e.g., woody vs. herbaceous) within similar habitats showed similar deviations. For different functional types, the differences were large. Sampling during the nighttime did not remove the observed deviations.

  2. Detailed assessment of isotope ratio infrared spectroscopy and isotope ratio mass spectrometry for the stable isotope analysis of plant and soil waters.

    PubMed

    Zhao, Liangju; Xiao, Honglang; Zhou, Jian; Wang, Lixin; Cheng, Guodong; Zhou, Maoxian; Yin, Li; McCabe, Matthew F

    2011-10-30

    As an alternative to isotope ratio mass spectrometry (IRMS), the isotope ratio infrared spectroscopy (IRIS) approach has the advantage of low cost, continuous measurement and the capacity for field-based application for the analysis of the stable isotopes of water. Recent studies have indicated that there are potential issues of organic contamination of the spectral signal in the IRIS method, resulting in incorrect results for leaf samples. To gain a more thorough understanding of the effects of sample type (e.g., leaf, root, stem and soil), sample species, sampling time and climatic condition (dry vs. wet) on water isotope estimates using IRIS, we collected soil samples and plant components from a number of major species at a fine temporal resolution (every 2 h for 24-48 h) across three locations with different climatic conditions in the Heihe River Basin, China. The hydrogen and oxygen isotopic compositions of the extracted water from these samples were measured using both an IRMS and an IRIS instrument. The results show that the mean discrepancies between the IRMS and IRIS approaches for δ(18) O and δD, respectively, were: -5.6‰ and -75.7‰ for leaf water; -4.0‰ and -23.3‰ for stem water; -3.4‰ and -28.2‰ for root water; -0.5‰ and -6.7‰ for xylem water; -0.06‰ and -0.3‰ for xylem flow; and -0.1‰ and 0.3‰ for soil water. The order of the discrepancy was: leaf > stem ≈ root > xylem > xylem flow ≈ soil. In general, species of the same functional types (e.g., woody vs. herbaceous) within similar habitats showed similar deviations. For different functional types, the differences were large. Sampling at nighttime did not remove the observed deviations. PMID:21953962

  3. Empirical mode decomposition analysis of near-infrared spectroscopy muscular signals to assess the effect of physical activity in type 2 diabetic patients.

    PubMed

    Molinari, Filippo; Joy Martis, Roshan; Acharya, U Rajendra; Meiburger, Kristen M; De Luca, Riccardo; Petraroli, Giuliana; Liboni, William

    2015-04-01

    Type 2 diabetes is a metabolic disorder that may cause major problems to several physiological systems. Exercise has proven to be very effective in the prevention, management and improvement of this pathology in patients. Muscle metabolism is often studied with near-infrared spectroscopy (NIRS), a noninvasive technique that can measure changes in the concentration of oxygenated (O2Hb) and reduced hemoglobin (HHb) of tissues. These NIRS signals are highly non-stationary, non-Gaussian and nonlinear in nature. The empirical mode decomposition (EMD) is used as a nonlinear adaptive model to extract information present in the NIRS signals. NIRS signals acquired from the tibialis anterior muscle of controls and type 2 diabetic patients are processed by EMD to yield three intrinsic mode functions (IMF). The sample entropy (SE), fractal dimension (FD), and Hurst exponent (HE) are computed from these IMFs. Subjects are monitored at the beginning of the study and after one year of a physical training programme. Following the exercise programme, we observed an increase in the SE and FD and a decrease in the HE in all diabetic subjects. Our results show the influence of physical exercise program in improving muscle performance and muscle drive by the central nervous system in the patients. A multivariate analysis of variance performed at the end of the training programme also indicated that the NIRS metabolic patterns of controls and diabetic subjects are more similar than at the beginning of the study. Hence, the proposed EMD technique applied to NIRS signals may be very useful to gain a non-invasive understanding of the neuromuscular and vascular impairment in diabetic subjects. PMID:25658504

  4. Entropy analysis of muscular near-infrared spectroscopy (NIRS) signals during exercise programme of type 2 diabetic patients: quantitative assessment of muscle metabolic pattern.

    PubMed

    Molinari, Filippo; Acharya, U Rajendra; Martis, Roshan Joy; De Luca, Riccardo; Petraroli, Giuliana; Liboni, William

    2013-12-01

    Diabetes mellitus (DM) is a metabolic disorder that is widely rampant throughout the world population these days. The uncontrolled DM may lead to complications of eye, heart, kidney and nerves. The most common type of diabetes is the type 2 diabetes or insulin-resistant DM. Near-infrared spectroscopy (NIRS) technology is widely used in non-invasive monitoring of physiological signals. Three types of NIRS signals are used in this work: (i) variation in the oxygenated haemoglobin (O2Hb) concentration, (ii) deoxygenated haemoglobin (HHb), and (iii) ratio of oxygenated over the sum of the oxygenated and deoxygenated haemoglobin which is defined as: tissue oxygenation index (TOI) to analyze the effect of exercise on diabetes subjects. The NIRS signal has the characteristics of non-linearity and non-stationarity. Hence, the very small changes in this time series can be efficiently extracted using higher order statistics (HOS) method. Hence, in this work, we have used sample and HOS entropies to analyze these NIRS signals. These computer aided techniques will assist the clinicians to diagnose and monitor the health accurately and easily without any inter or intra observer variability. Results showed that after a one-year of physical exercise programme, all diabetic subjects increased the sample entropy of the NIRS signals, thus revealing a better muscle performance and an improved recruitment by the central nervous system. Moreover, after one year of physical therapy, diabetic subjects showed a NIRS muscular metabolic pattern that was not distinguished from that of controls. We believe that sample and bispectral entropy analysis is need when the aim is to compare the inner structure of the NIRS signals during muscle contraction, particularly when dealing with neuromuscular impairments. PMID:24075080

  5. 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.

  6. Discrimination of different red wine by 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

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

  7. [Near infrared reflectance spectroscopy (NIRS) and its application in the determination for the quality of animal feed and products].

    PubMed

    Wang, Li; Meng, Qing-Xiang; Ren, Li-Ping; Yang, Jian-Song

    2010-06-01

    Near-infrared reflectance spectroscopy (NIRS) has been the most rapidly developing and noticeable spectrographic analytical technique in recent years. The determining principle and progresses of near-infrared reflectance spectroscopy are presented briefly. It mainly includes the progresses in pre-processing technique and analyzing model of near-infrared reflectance spectroscopy. Two pre-processing techniques, including differential coefficient-dealt with technique, the signal-smoothing technique, and four analyzing models of near-infrared spectroscopy, including the multiplied lined regression (MLR), principal component analysis (PCA), partial least squares (PLS), and artificial nerve network (ANN). The application of near-infrared reflectance spectroscopy to the first time. The investigation of reviewed papers shows that the near-infrared reflectance spectroscopy is widely applied in feed analysis and animal products analysis because of its rapidness, non-destruction and non-pollution. The near infrared reflectance spectroscopy has been used to determine the feed common ingredient, such as dry matter, crude protein, crude fiber, crude fat and so on, micro-components including amino acid, vitamin, and noxious components, and to determine the physical and chemical properties of animal products which including egg, mutton, beef and pork. Details of the analytical characteristics of feed and animal products described in the reviewed papers are given. New trends and limits to the application of near-infrared reflectance spectroscopy in these fields are also discussed. PMID:20707134

  8. Two-Dimensional Heterospectral Correlation Analysis of the Redox-Induced Conformational Transition in Cytochrome c Using Surface-Enhanced Raman and Infrared Absorption Spectroscopies on a Two-Layer Gold Surface

    PubMed Central

    2013-01-01

    The heme protein cytochrome c adsorbed to a two-layer gold surface modified with a self-assembled monolayer of 2-mercaptoethanol was analyzed using a two-dimensional (2D) heterospectral correlation analysis that combined surface-enhanced infrared absorption spectroscopy (SEIRAS) and surface-enhanced Raman spectroscopy (SERS). Stepwise increasing electric potentials were applied to alter the redox state of the protein and to induce conformational changes within the protein backbone. We demonstrate herein that 2D heterospectral correlation analysis is a particularly suitable and useful technique for the study of heme-containing proteins as the two spectroscopies address different portions of the protein. Thus, by correlating SERS and SEIRAS data in a 2D plot, we can obtain a deeper understanding of the conformational changes occurring at the redox center and in the supporting protein backbone during the electron transfer process. The correlation analyses are complemented by molecular dynamics calculations to explore the intramolecular interactions. PMID:23930980

  9. Infrared Spectroscopy of Star Formation in Galactic and Extragalactic Regions

    NASA Technical Reports Server (NTRS)

    Smith, Howard A.; Hasan, Hashima (Technical Monitor)

    2003-01-01

    In this program we proposed to perform a series of spectroscopic studies, including data analysis and modeling, of star formation regions using an ensemble of archival space-based data from the Infrared Space Observatory's Long Wavelength Spectrometer and Short Wavelength Spectrometer, and to take advantage of other spectroscopic databases including the first results from SIRTF. Our emphasis has been on star formation in external, bright IR galaxies, but other areas of research have included young, low or high mass pre-main sequence stars in star formation regions, and the galactic center. The OH lines in the far infrared were proposed as one key focus of this inquiry, because the Principal Investigator (H. Smith) had a full set of OH IR lines from IS0 observations. It was planned that during the proposed 2-1/2 year timeframe of the proposal other data (including perhaps from SIRTF) would become available, and we intended to be responsive to these and other such spectroscopic data sets. The program has the following goals: 1) Refine the data analysis of IS0 observations to obtain deeper and better SNR results on selected sources. The IS0 data itself underwent pipeline 10 reductions in early 2001, and the more 'hands-on data reduction packages' have been released. The IS0 Fabry-Perot database is particularly sensitive to noise and can have slight calibration errors, and improvements are anticipated. We plan to build on these deep analysis tools and contribute to their development. Model the atomic and molecular line shapes, in particular the OH lines, using revised montecarlo techniques developed by the Submillimeter Wave Astronomy Satellite (SWAS) team at the Center for Astrophysics. 2) 3) Use newly acquired space-based SIRTF or SOFIA spectroscopic data as they become available, and contribute to these observing programs as appropriate. 4) Attend scientific meetings and workshops. 5) E&PO activities, especially as related to infrared astrophysics and

  10. Infrared Spectroscopy in the General Chemistry Lab

    NASA Astrophysics Data System (ADS)

    Hill, Margaret A.

    2001-01-01

    Acquisition of infrared spectrometers for use in general chemistry lab was made possible through the NSF-sponsored Instrumentation and Laboratory Improvement (ILI) program. Three laboratory exercises suitable for first-year students are described in which students learn to interpret infrared spectra for simple structural identification. A polymer identification lab is the first of these with minimal sample preparation. It uses familiar household polymer samples and teaches students how to use infrared spectral data to determine what bond types are present in the polymers. In a second lab, students learn to prepare potassium bromide pellets of fluorene derivatives and identify them by their functional group differences. The final exercise combines IR with several other lab techniques to identify an organic acid from a field of fourteen possibilities.

  11. Routine detection of hyperketonemia in dairy cows using Fourier transform infrared spectroscopy analysis of β-hydroxybutyrate and acetone in milk in combination with test-day information.

    PubMed

    van der Drift, S G A; Jorritsma, R; Schonewille, J T; Knijn, H M; Stegeman, J A

    2012-09-01

    The objective of this study was to assess the quality of a diagnostic model for the detection of hyperketonemia in early lactation dairy cows at test days. This diagnostic model comprised acetone and β-hydroxybutyrate (BHBA) concentrations in milk, as determined by Fourier transform infrared (FTIR) spectroscopy, in addition to other available test-day information. Plasma BHBA concentration was determined at a regular test day in 1,678 cows between 5 and 60 d in milk, originating from 118 randomly selected farms in the Netherlands. The observed prevalence of hyperketonemia (defined as plasma BHBA ≥1,200 µmol/L) was 11.2%. The value of FTIR predictions of milk acetone and milk BHBA concentrations as single tests for hyperketonemia were found limited, given the relatively large number of false positive test-day results. Therefore, a multivariate logistic regression model with a random herd effect was constructed, using parity, season, milk fat-to-protein ratio, and FTIR predictions of milk acetone and milk BHBA as predictive variables. This diagnostic model had 82.4% sensitivity and 83.8% specificity at the optimal cutoff value (defined as maximum sum of sensitivity and specificity) for the detection of hyperketonemia at test days. Increasing the cutoff value of the model to obtain a specificity of 95% increased the predicted value of a positive test result to 56.5%. Confirmation of test-positive samples with wet chemistry analysis of milk acetone or milk BHBA concentrations (serial testing) improved the diagnostic performance of the test procedure. The presented model was considered not suitable for individual detection of cows with ketosis due to the length of the test-day interval and the low positive predictive values of the investigated test procedures. The diagnostic model is, in our opinion, valuable for herd-level monitoring of hyperketonemia, especially when the model is combined with wet chemistry analysis of milk acetone or milk BHBA concentrations. By

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

    NASA Astrophysics Data System (ADS)

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

    2014-06-01

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

  13. Wavelet minimum description length detrending for near-infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Jang, Kwang Eun; Tak, Sungho; Jung, Jinwook; Jang, Jaeduck; Jeong, Yong; Ye, Jong Chul

    2009-05-01

    Near-infrared spectroscopy (NIRS) can be employed to investigate brain activities associated with regional changes of the oxy- and deoxyhemoglobin concentration by measuring the absorption of near-infrared light through the intact skull. NIRS is regarded as a promising neuroimaging modality thanks to its excellent temporal resolution and flexibility for routine monitoring. Recently, the general linear model (GLM), which is a standard method for functional MRI (fMRI) analysis, has been employed for quantitative analysis of NIRS data. However, the GLM often fails in NIRS when there exists an unknown global trend due to breathing, cardiac, vasomotion, or other experimental errors. We propose a wavelet minimum description length (Wavelet-MDL) detrending algorithm to overcome this problem. Specifically, the wavelet transform is applied to decompose NIRS measurements into global trends, hemodynamic signals, and uncorrelated noise components at distinct scales. The minimum description length (MDL) principle plays an important role in preventing over- or underfitting and facilitates optimal model order selection for the global trend estimate. Experimental results demonstrate that the new detrending algorithm outperforms the conventional approaches.

  14. A rheumatoid arthritis study by Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Carvalho, Carolina S.; Silva, Ana Carla A.; Santos, Tatiano J. P. S.; Martin, Airton A.; dos Santos Fernandes, Ana Célia; Andrade, Luís E.; Raniero, Leandro

    2012-01-01

    Rheumatoid arthritis is a systemic inflammatory disease of unknown causes and a new methods to identify it in early stages are needed. The main purpose of this work is the biochemical differentiation of sera between normal and RA patients, through the establishment of a statistical method that can be appropriately used for serological analysis. The human sera from 39 healthy donors and 39 rheumatics donors were collected and analyzed by Fourier Transform Infrared Spectroscopy. The results show significant spectral variations with p<0.05 in regions corresponding to protein, lipids and immunoglobulins. The technique of latex particles, coated with human IgG and monoclonal anti-CRP by indirect agglutination known as FR and CRP, was performed to confirm possible false-negative results within the groups, facilitating the statistical interpretation and validation of the technique.

  15. 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.…

  16. Improved source of infrared radiation for spectroscopy

    NASA Technical Reports Server (NTRS)

    Burkhard, D. G.; Rao, K. N.

    1971-01-01

    Radiation from a crimped V-groove in the electrically heated metallic element of a high-resolution infrared spectrometer is more intense than that from plane areas adjacent to the element. Radiation from the vee and the flat was compared by alternately focusing on the entrance slit of a spectrograph.

  17. Protein Dynamics and Conformational Heterogeneity Characterized with Two-Dimensional Infrared Spectroscopy

    NASA Astrophysics Data System (ADS)

    Thielges, Megan; Basom, Edward; Spearman, James

    2014-06-01

    Conformational heterogeneity and dynamics impact protein function, but their investigation is limited by the availability of methods for characterizing rapidly fluctuating protein states with both high spatial and temporal resolution. Multidimensional infrared spectroscopy is emerging as a powerful technique that directly probes the structural dynamics on fast timescales. To overcome the spectral congestion inherent to protein spectra that restricts application of infrared spectroscopy to protein systems, we incorporate into proteins vibrational probes with spectrally isolated frequencies and local-mode character that make possible rigorous analysis of protein environments and dynamics with infrared spectroscopy. In particular, both heme-bound carbon monoxide and nitriles selectively incorporated as unnatural amino acids are used as probes of cytochrome P450. 2D IR spectroscopy is used to investigate the impact of protein dynamics and conformational heterogeneity on the selectivity of its catalytic activity. Comparative studies of mutants of cytochrome P450 are used to unravel the contribution of specific residues to the protein's dynamics.

  18. Rapid Bacterial Identification Using Fourier Transform Infrared Spectroscopy

    SciTech Connect

    Valentine, Nancy B.; Johnson, Timothy J.; Su, Yin-Fong; Forrester, Joel B.

    2007-02-01

    Recent studies at Pacific Northwest National Laboratory (PNNL) using infrared spectroscopy combined with statistical analysis have shown the ability to identify and discriminate vegetative bacteria, bacterial spores and background interferents from one another. Since the anthrax releases in 2001, rapid identification of unknown powders has become a necessity. Bacterial endospores are formed by some Bacillus species as a result of the vegetative bacteria undergoing environmental stress, e.g. a lack of nutrients. Endospores are formed as a survival mechanism and are extremely resistant to heat, cold, sunlight and some chemicals. They become airborne easily and are thus readily dispersed which was demonstrated in the Hart building. Fourier Transform Infrared (FTIR) spectroscopy is one of several rapid analytical methods used for bacterial endospore identification. The most common means of bacterial identification is culturing, but this is a time-consuming process, taking hours to days. It is difficult to rapidly identify potentially harmful bacterial agents in a highly reproducible way. Various analytical methods, including FTIR, Raman, photoacoustic FTIR and Matrix Assisted Laser Desorption/Ionization (MALDI) have been used to identify vegetative bacteria and bacterial endospores. Each has shown certain areas of promise, but each has shortcomings in terms of sensitivity, measurement time or portability. IR spectroscopy has been successfully used to distinguish between the sporulated and vegetative state. [1,2] It has also shown its utility at distinguishing between the spores of different species. [2-4] There are several Bacillus species that occur commonly in nature, so it is important to be able to distinguish between the many different species versus those that present an imminent health threat. The spectra of the different sporulated species are all quite similar, though there are some subtle yet reproducible spectroscopic differences. Thus, a more robust and

  19. Infrared absorption spectroscopy and chemical kinetics of free radicals

    SciTech Connect

    Curl, R.F.; Glass, G.P.

    1993-12-01

    This research is directed at the detection, monitoring, and study of chemical kinetic behavior by infrared absorption spectroscopy of small free radical species thought to be important intermediates in combustion. During the last year, infrared kinetic spectroscopy using excimer laser flash photolysis and color-center laser probing has been employed to study the high resolution spectrum of HCCN, the rate constant of the reaction between ethynyl (C{sub 2}H) radical and H{sub 2} in the temperature region between 295 and 875 K, and the recombination rate of propargyl (CH{sub 2}CCH) at room temperature.

  20. Mid-infrared emission from laser-induced breakdown spectroscopy.

    PubMed

    Yang, Clayton S-C; Brown, Ei E; Hommerich, Uwe H; Trivedi, Sudhir B; Samuels, Alan C; Snyder, A Peter

    2007-03-01

    Laser-induced breakdown spectroscopy (LIBS) is a powerful analytical technique for detecting and identifying trace elemental contaminants by monitoring the visible atomic emission from small plasmas. However, mid-infrared (MIR), generally referring to the wavelength range between 2.5 to 25 microm, molecular vibrational and rotational emissions generated by a sample during a LIBS event has not been reported. The LIBS investigations reported in the literature largely involve spectral analysis in the ultraviolet-visible-near-infrared (UV-VIS-NIR) region (less than 1 microm) to probe elemental composition and profiles. Measurements were made to probe the MIR emission from a LIBS event between 3 and 5.75 microm. Oxidation of the sputtered carbon atoms and/or carbon-containing fragments from the sample and atmospheric oxygen produced CO(2) and CO vibrational emission features from 4.2 to 4.8 microm. The LIBS MIR emission has the potential to augment the conventional UV-VIS electronic emission information with that in the MIR region. PMID:17389073

  1. Infrared Spectroscopy of HNO and Noh Suspended in Solid Parahydrogen

    NASA Astrophysics Data System (ADS)

    Anderson, David T.; Ruzi, Mahmut

    2013-06-01

    The only report in the literature on the infrared spectroscopy of the parent oxynitrene NOH was performed using Ar matrix isolation spectroscopy at 10 K. In this previous study, the NOH is synthesized by co-deposition of NO/Ar and a H_2/Ar mixture that is passed through a microwave discharge to create H-atoms. The H-atoms recombine with NO in the Ar matrix to produce mostly HNO, but some NOH is produced as well. In this work we irradiate NO doped parahydrogen solids at 2 K using 193 nm radiation which is known to generate H-atoms as by-products. After the photolysis laser is stopped, we detect growth of HNO and NOH presumably due to reactions of H-atoms with NO analogous to the previous Ar matrix study. The higher energy NOH isomer is predicted by high-level calculations to be in a triplet ground electronic state. Interestingly, the infrared absorptions of NOH for the two observed vibrational modes (bend and OH stretch) display fine structure; an intense central peak with smaller peaks spaced symmetrically to both lower and higher wavenumbers. Further, the spacing between the peaks is the same for both vibrational modes. We believe this fine structure reflects the zero-field splitting of the triplet ground state of NOH (magnetic dipole-dipole interaction) and our most current results and analysis will be presented. G. Maier, H. P. Reisenauer, M. De Marco, Angew. Chem. Int. Ed. 38, 108-110 (1999). M. Fushitani and T. Momose, Low Temp. Phys. 29, 740-743 (2003). U. Bozkaya, J. M. Turney, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 136, 164303 (2012).

  2. Near-infrared spectroscopy for rapid classification of fruit spirits.

    PubMed

    Jakubíková, M; Sádecká, J; Kleinová, A; Májek, P

    2016-06-01

    Multivariate analysis combined with near-infrared (NIR) spectral analysis was evaluated to classify fruit spirits. A total of 67 fruit spirits (12 apple, 18 apricot, 19 pear and 18 plum spirits) were analyzed. NIR spectra were collected in the wavenumber range of 4000-10,000 cm(-1). Linear discriminant analysis based on principal component analysis (PCA-LDA) and general discriminant analysis (GDA) based directly on NIR spectral data were used to classify the samples. The prediction performance of models in different wavenumber ranges was also investigated. The best PCA-LDA and GDA models gave a 100 % classification of spirits of the four fruit kinds in the wavenumber range from 5500 to 6050 cm(-1) corresponding to either the C-H stretch of the first overtones of CH3 and CH2 groups, or to compounds containing O-H aromatic groups. The results demonstrated that NIR spectroscopy could be used as a rapid method for classification of fruit spirits. PMID:27478236

  3. Vigilance Task-Related Change in Brain Functional Connectivity as Revealed by Wavelet Phase Coherence Analysis of Near-Infrared Spectroscopy Signals.

    PubMed

    Wang, Wei; Wang, Bitian; Bu, Lingguo; Xu, Liwei; Li, Zengyong; Fan, Yubo

    2016-01-01

    This study aims to assess the vigilance task-related change in connectivity in healthy adults using wavelet phase coherence (WPCO) analysis of near-infrared spectroscopy signals (NIRS). NIRS is a non-invasive neuroimaging technique for assessing brain activity. Continuous recordings of the NIRS signals were obtained from the prefrontal cortex (PFC) and sensorimotor cortical areas of 20 young healthy adults (24.9 ± 3.3 years) during a 10-min resting state and a 20-min vigilance task state. The vigilance task was used to simulate driving mental load by judging three random numbers (i.e., whether odd numbers). The task was divided into two sessions: the first 10 min (Task t1) and the second 10 min (Task t2). The WPCO of six channel pairs were calculated in five frequency intervals: 0.6-2 Hz (I), 0.145-0.6 Hz (II), 0.052-0.145 Hz (III), 0.021-0.052 Hz (IV), and 0.0095-0.021 Hz (V). The significant WPCO formed global connectivity (GC) maps in intervals I and II and functional connectivity (FC) maps in intervals III to V. Results show that the GC levels in interval I and FC levels in interval III were significantly lower in the Task t2 than in the resting state (p < 0.05), particularly between the left PFC and bilateral sensorimotor regions. Also, the reaction time (RT) shows an increase in Task t2 compared with that in Task t1. However, no significant difference in WPCO was found between Task t1 and resting state. The results showed that the change in FC at the range of 0.6-2 Hz was not attributed to the vigilance task per se, but the interaction effect of vigilance task and time factors. The findings suggest that the decreased attention level might be partly attributed to the reduced GC levels between the left prefrontal region and sensorimotor area. The present results provide a new insight into the vigilance task-related brain activity. PMID:27547182

  4. Vigilance Task-Related Change in Brain Functional Connectivity as Revealed by Wavelet Phase Coherence Analysis of Near-Infrared Spectroscopy Signals

    PubMed Central

    Wang, Wei; Wang, Bitian; Bu, Lingguo; Xu, Liwei; Li, Zengyong; Fan, Yubo

    2016-01-01

    This study aims to assess the vigilance task-related change in connectivity in healthy adults using wavelet phase coherence (WPCO) analysis of near-infrared spectroscopy signals (NIRS). NIRS is a non-invasive neuroimaging technique for assessing brain activity. Continuous recordings of the NIRS signals were obtained from the prefrontal cortex (PFC) and sensorimotor cortical areas of 20 young healthy adults (24.9 ± 3.3 years) during a 10-min resting state and a 20-min vigilance task state. The vigilance task was used to simulate driving mental load by judging three random numbers (i.e., whether odd numbers). The task was divided into two sessions: the first 10 min (Task t1) and the second 10 min (Task t2). The WPCO of six channel pairs were calculated in five frequency intervals: 0.6–2 Hz (I), 0.145–0.6 Hz (II), 0.052–0.145 Hz (III), 0.021–0.052 Hz (IV), and 0.0095–0.021 Hz (V). The significant WPCO formed global connectivity (GC) maps in intervals I and II and functional connectivity (FC) maps in intervals III to V. Results show that the GC levels in interval I and FC levels in interval III were significantly lower in the Task t2 than in the resting state (p < 0.05), particularly between the left PFC and bilateral sensorimotor regions. Also, the reaction time (RT) shows an increase in Task t2 compared with that in Task t1. However, no significant difference in WPCO was found between Task t1 and resting state. The results showed that the change in FC at the range of 0.6–2 Hz was not attributed to the vigilance task per se, but the interaction effect of vigilance task and time factors. The findings suggest that the decreased attention level might be partly attributed to the reduced GC levels between the left prefrontal region and sensorimotor area. The present results provide a new insight into the vigilance task-related brain activity. PMID:27547182

  5. Galileo infrared imaging spectroscopy measurements at venus

    USGS Publications Warehouse

    Carlson, R.W.; Baines, K.H.; Encrenaz, Th.; Taylor, F.W.; Drossart, P.; Kamp, L.W.; Pollack, James B.; Lellouch, E.; Collard, A.D.; Calcutt, S.B.; Grinspoon, D.; Weissman, P.R.; Smythe, W.D.; Ocampo, A.C.; Danielson, G.E.; Fanale, F.P.; Johnson, T.V.; Kieffer, H.H.; Matson, D.L.; McCord, T.B.; Soderblom, L.A.

    1991-01-01

    During the 1990 Galileo Venus flyby, the Near Infrared Mapping Spectrometer investigated the night-side atmosphere of Venus in the spectral range 0.7 to 5.2 micrometers. Multispectral images at high spatial resolution indicate substantial cloud opacity variations in the lower cloud levels, centered at 50 kilometers altitude. Zonal and meridional winds were derived for this level and are consistent with motion of the upper branch of a Hadley cell. Northern and southern hemisphere clouds appear to be markedly different. Spectral profiles were used to derive lower atmosphere abundances of water vapor and other species.

  6. Rapid Identification and Classification of Listeria spp. and Serotype Assignment of Listeria monocytogenes Using Fourier Transform-Infrared Spectroscopy and Artificial Neural Network Analysis

    PubMed Central

    Romanolo, K. F.; Gorski, L.; Wang, S.; Lauzon, C. R.

    2015-01-01

    The use of Fourier Transform-Infrared Spectroscopy (FT-IR) in conjunction with Artificial Neural Network software NeuroDeveloper™ was examined for the rapid identification and classification of Listeria species and serotyping of Listeria monocytogenes. A spectral library was created for 245 strains of Listeria spp. to give a biochemical fingerprint from which identification of unknown samples were made. This technology was able to accurately distinguish the Listeria species with 99.03% accuracy. Eleven serotypes of Listeria monocytogenes including 1/2a, 1/2b, and 4b were identified with 96.58% accuracy. In addition, motile and non-motile forms of Listeria were used to create a more robust model for identification. FT-IR coupled with NeuroDeveloper™ appear to be a more accurate and economic choice for rapid identification of pathogenic Listeria spp. than current methods. PMID:26600423

  7. Exploration of the giant planets by infrared spectroscopy

    NASA Technical Reports Server (NTRS)

    Hanel, R. A.

    1976-01-01

    The infrared spectrometer and radiometer for the Mariner-Jupiter-Saturn mission is described. Results of Nimbus and Mariner 9 IR spectroscopy of earth and Mars are used as examples to demonstrate the power and diversity of the technique. Determinations of planetary surface compositions, surface temperatures, vertical temperature profiles, surface pressures, and atmospheric constituents are summarized. Applications to Jupiter and Saturn are briefly mentioned.

  8. Detecting Counterfeit Antimalarial Tablets by Near-Infrared Spectroscopy

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Counterfeit antimalarial drugs are found in many developing countries, but it is challenging to differentiate between genuine and fakes due to their increasing sophistication. Near-infrared spectroscopy (NIRS) is a powerful tool in pharmaceutical forensics, and we tested this technique for discrim...

  9. 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.

  10. 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…

  11. Forensic applications of microscopical infrared internal reflection spectroscopy

    NASA Astrophysics Data System (ADS)

    Tungol, Mary W.; Bartick, Edward G.; Reffner, John A.

    1994-01-01

    Applications of microscopical infrared internal reflection spectroscopy in forensic science are discussed. Internal reflection spectra of single fibers, hairs, paint chips, vehicle rubber bumpers, photocopy toners, carbon copies, writing ink on paper, lipstick on tissue, black electrical tape, and other types of forensic evidence have been obtained. The technique is convenient, non-destructive, and may permit smeared materials to be analyzed in situ.

  12. WW domain folding complexity revealed by infrared spectroscopy.

    PubMed

    Davis, Caitlin M; Dyer, R Brian

    2014-09-01

    Although the intrinsic tryptophan fluorescence of proteins offers a convenient probe of protein folding, interpretation of the fluorescence spectrum is often difficult because it is sensitive to both global and local changes. Infrared (IR) spectroscopy offers a complementary measure of structural changes involved in protein folding, because it probes changes in the secondary structure of the protein backbone. Here we demonstrate the advantages of using multiple probes, infrared and fluorescence spectroscopy, to study the folding of the FBP28 WW domain. Laser-induced temperature jumps coupled with fluorescence or infrared spectroscopy have been used to probe changes in the peptide backbone on the submillisecond time scale. The relaxation dynamics of the β-sheets and β-turn were measured independently by probing the corresponding IR bands assigned in the amide I region. Using these wavelength-dependent measurements, we observe three kinetics phases, with the fastest process corresponding to the relaxation kinetics of the turns. In contrast, fluorescence measurements of the wild-type WW domain and tryptophan mutants exhibit single-exponential kinetics with a lifetime that corresponds to the slowest phase observed by infrared spectroscopy. Mutant sequences provide evidence of an intermediate dry molten globule state. The slowest step in the folding of this WW domain is the tight packing of the side chains in the transition from the dry molten globule intermediate to the native structure. This study demonstrates that using multiple complementary probes enhances the interpretation of protein folding dynamics. PMID:25121968

  13. Predicting cotton stelometer fiber strength by fourier transform infrared spectroscopy

    Technology Transfer Automated Retrieval System (TEKTRAN)

    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. Field based stable isotope analysis of CO2 by mid-infrared laser spectroscopy at a pilot site for carbon storage

    NASA Astrophysics Data System (ADS)

    Jost, H. J. H.; Van Geldern, R.; Nowak, M. E.; Zimmer, M.; Szizybalski, A.; Myrttinen, A.; Barth, J.

    2014-12-01

    A newly developed and commercially available isotope ratio laser spectrometer for CO2 analyses has been tested during a 10-day field monitoring campaign at the Ketzin pilot site for CO2 storage in northern Germany. The laser instrument is based on tunable laser direct absorption in the mid-infrared. The instrument recorded a continuous 10-day carbon stable isotope data set with 30 minutes resolution directly on-site in a field-based laboratory container during a tracer experiment. To test the instruments performance and accuracy the monitoring campaign was accompanied by daily CO2 sampling for laboratory analyses with isotope ratio mass spectrometry (IRMS). The carbon stable isotope ratios measured by conventional IRMS technique and by the new mid-infrared laser spectrometer agree remarkably well within 2σ analytical precision (<0.3 ‰). This proves the capability of the new mid-infrared direct absorption technique to measure high precision and accurate real-time table isotope data directly in the field. The injected CO2 tracer had a distinct δ13C value that was largely different from the reservoir background value. The laser spectroscopy data revealed a prior to this study unknown, intensive dynamic with fast changing δ13C values. The arrival pattern of the tracer suggest that the observed fluctuations were probably caused by migration along separate and distinct preferential flow paths between injection well and observation well. The new technique might contribute to a better tracing of the migration of the underground CO2 plume and help to ensure the long-term integrity of the reservoir.

  15. Infrared spectroscopy of exoplanets: observational constraints.

    PubMed

    Encrenaz, Thérèse

    2014-04-28

    The exploration of transiting extrasolar planets is an exploding research area in astronomy. With more than 400 transiting exoplanets identified so far, these discoveries have made possible the development of a new research field, the spectroscopic characterization of exoplanets' atmospheres, using both primary and secondary transits. However, these observations have been so far limited to a small number of targets. In this paper, we first review the advantages and limitations of both primary and secondary transit methods. Then, we analyse what kind of infrared spectra can be expected for different types of planets and discuss how to optimize the spectral range and the resolving power of the observations. Finally, we propose a list of favourable targets for present and future ground-based observations. PMID:24664918

  16. Infrared Spectroscopy of Hydrated Nitromethane Anions

    NASA Astrophysics Data System (ADS)

    Marcum, Jesse C.; Weber, J. Mathias

    2009-06-01

    The hydration of molecular anions is still not as thoroughly explored as for atomic anions. We present IR spectra and quantum chemical calculations of hydrated nitromethane anions. In the monohydrate, the nitro group of the ion interacts with the water molecule via two hydrogen bonds, one from each O atom. This motif is partially conserved in the dihydrate. Adding the third water molecule results in a ring-like structure of the water ligands, each of which forms one H bond to one of the O atoms of the nitro group and another to a neighboring water ligand, reminiscent of the hydration motif of the heavier halides. Interestingly, while the methyl group is not directly involved in the interaction with the water ligands, its infrared signature is strongly affected by the changes in the intramolecular charge distribution through hydration.

  17. - Fourier Transform Infrared Spectroscopy of Small - Molecules

    NASA Astrophysics Data System (ADS)

    Li, G.; Bernath, P. F.

    2011-06-01

    A series of small boron-containing molecules were synthesized in the gas phase using a tube furnace. High-resolution spectra of these species were recorded in either emission or absorption in the mid-infrared region using a Bruker IFS-125HR spectrometer. Our observations contain vibration-rotation bands of BO, the V1 and V3 bands of HBO, the V1 and V3 bands of HBS, the V1 band of FBO, and the V1 band of HBF2. The vibrational bands of HOBO, BF2OH and other boron-containing molecules may also be present. Ab initio calculations were performed at the MRCI level to assist in the vibrational assignments. Preliminary assignments of the spectra for these species will be reported.

  18. Airborne Infrared Spectroscopy of 1994 Western Wildfires

    NASA Technical Reports Server (NTRS)

    Worden, Helen; Beer, Reinhard; Rinsland, Curtis P.

    1997-01-01

    In the summer of 1994 the 0.07/ cm resolution infrared Airborne Emission Spectrometer (AES) acquired spectral data over two wildfires, one in central Oregon on August 3 and the other near San Luis Obispo, California, on August 15. The spectrometer was on board a NASA DC-8 research aircraft, flying at an altitude of 12 km. The spectra from both fires clearly show features due to water vapor, carbon dioxide, carbon monoxide, ammonia, methanol, formic acid, and ethylene at significantly higher abundance and temperature than observed in downlooking spectra of normal atmospheric and ground conditions. Column densities are derived for several species, and molar ratios are compared with previous biomass fire measurements. We believe that this is the first time such data have been acquired by airborne spectral remote sensing.

  19. Infrared spectroscopy of simulated Martian surface materials

    NASA Technical Reports Server (NTRS)

    Toon, O. B.; Sagan, C.

    1978-01-01

    Mineralogy inferred from the Viking X-ray fluorescence spectrometry (XRFS) is compared with mineralogy indicated by spectral data. The comparison is done by taking laboratory spectra of Viking analog minerals. Both XRFS and infrared data are consistent with clays as the dominant SiO2 containing minerals on Mars. The X-ray fluorescence data might also be consistent with the dominance of certain mafic SiO2 igneous minerals, but the spectral data are probably inconsistent with such materials. Sulfates, inferred by XRFS, are consistent with the spectral data. Inferences following Mariner 9 that high-SiO2 minerals were important on Mars may have been biased by the presence of sulfates. Calcium carbonate, in the quantities indirectly suggested by XRFS are inconsistent with the spectral data, but smaller quantities of CaCO3 are consistent, as are large quantities of other carbonates.

  20. Infrared spectroscopy of exoplanets: observational constraints

    PubMed Central

    Encrenaz, Thérèse

    2014-01-01

    The exploration of transiting extrasolar planets is an exploding research area in astronomy. With more than 400 transiting exoplanets identified so far, these discoveries have made possible the development of a new research field, the spectroscopic characterization of exoplanets' atmospheres, using both primary and secondary transits. However, these observations have been so far limited to a small number of targets. In this paper, we first review the advantages and limitations of both primary and secondary transit methods. Then, we analyse what kind of infrared spectra can be expected for different types of planets and discuss how to optimize the spectral range and the resolving power of the observations. Finally, we propose a list of favourable targets for present and future ground-based observations. PMID:24664918

  1. Measuring Titan's mesospheric temperatures by infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Penteado, P.; Griffith, C.; Greathouse, T.; Roe, H.; Yelle, R.

    2005-08-01

    Titan's temperature profile is an indicator of the atmospheric energy transport, by radiation, convection and conduction. From the surface up to ˜250 km altitude, the temperature profile was measured by the Voyager 1 radio occultations and infrared spectra. In the troposphere, heating by the surface and low atmosphere by solar radiation absorption and cooling by emission to space are the dominant processes that establish the temperature profile, which decreases from ˜94 K at the surface, to ˜70 K at 200 km. Between 200 and 350 km, the atmosphere radiative absorption and emission balance, and the temperature is approximately constante. At 250-500 km altitudes, observations of stellar occultations reveal oscillations between 170 and 150 K. Atmospheric models predict the existence of a mesosphere, in the region 350-550 km, with the temperature decreasing from ethane and other hydrocarbons' emissions. In this work we analyze emission lines of methane's ν 4 band (8.1 μ m, 1230 cm-1) with high resolution spectra. The line profiles of different intensities allow us to determine the vertical temperature profile for the region 100-600 km, which was not possible with previously available data. We present the first infrared observation that can measure independently the temperatures for the regions 100-200 km, 200-400 km, and 400-600 km. These measurements show the existence of a mesosphere, with a temperature drop of at least 15 K from 380+50-100 km altitude. Paulo Penteado is sponsored by the NASA Planetary Astronomy Program and the Brazilian Government through CAPES.

  2. Near-infrared spectroscopy in NGC 7538

    NASA Astrophysics Data System (ADS)

    Puga, E.; Marín-Franch, A.; Najarro, F.; Lenorzer, A.; Herrero, A.; Acosta Pulido, J. A.; Chavarría, L. A.; Bik, A.; Figer, D.; Ramírez Alegría, S.

    2010-07-01

    Aims: The characterisation of the stellar population in young high-mass star-forming regions allows fundamental cluster properties like distance and age to be constrained. These are essential when using high-mass clusters as probes for conducting Galactic studies. Methods: NGC 7538 is a star-forming region with an embedded stellar population unearthed only in the near-infrared (NIR). We present the first near-infrared spectro-photometric study of the candidate high-mass stellar content in NGC 7538. We obtained H and K spectra of 21 sources with both the multi-object and long-slit modes of LIRIS at the WHT, and complement these data with subarcsecond JHKs photometry of the region using the imaging mode of the same instrument. Results: We find a wide variety of objects within the studied stellar population of NGC 7538. Our results discriminate between a stellar population associated to the H ii region, but not contained within its extent, and several pockets of more recent star formation. We report the detection of CO bandhead emission toward several sources, as well as other features indicative of a young stellar nature. We infer a spectro-photometric distance of 2.7 ± 0.5 kpc, an age spread in the range 0.5-2.2 Myr and a total mass 1.7 × 103 Msun for the older population. Based on observations made with the WHT operated on the island of La Palma by the Isaac Newton Group in the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofísica de Canarias.

  3. Bird sexing by Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

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

    2010-02-01

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

  4. Mass loss from red giants - Infrared spectroscopy

    NASA Technical Reports Server (NTRS)

    Wannier, P. G.

    1985-01-01

    A discussion is presented of IR spectroscopy, particularly high-resolution spectroscopy in the approximately 1-20 micron band, as it impacts the study of circumstellar envelopes. The molecular bands within this region contain an enormous amount of information, especially when observed with sufficient resolution to obtain kinematic information. In a single spectrum, it is possible to resolve lines from up to 50 different rotational/vibrational levels of a given molecule and to detect several different isotopic variants. When high resolution techniques are combined with mapping techniques and/or time sequence observations of variable stars, the resulting information can paint a very detailed picture of the mass-loss phenomenon. To date, near-IR observations have been made of 20 molecular species. CO is the most widely observed molecule and useful information has been gleaned from the observed rotational excitation, kinematics, time variability and spatial structure of its lines. Examples of different observing techniques are discussed in the following sections.

  5. Infrared microcalorimetric spectroscopy using uncooled thermal detectors

    NASA Astrophysics Data System (ADS)

    Datskos, Panos G.; Rajic, Slobodan; Datskou, Irene; Egert, Charles M.

    1997-10-01

    We have investigated a novel IR microcalorimetric spectroscopy technique that can be used to detect the presence of trace amounts of target molecules. The chemical detection is accomplished by obtaining the IR photothermal spectra of molecules absorbed on the surface of an uncooled thermal detector. Traditional gravimetric based chemical detectors require highly selective coatings to achieve chemical specificity. In contrast, IR microcalorimetric based detection requires only moderately specific coatings since the specificity is a consequence of the photothermal spectrum. We have obtained IR photothermal spectra for trace concentrations of chemical analytes including diisopropyl methylphosphonate (DIMP), 2-mercaptoethanol and trinitrotoluene (TNT) over the wavelength region 2.5 to 14.5 micrometers . We found that in the wavelength region 2.5 to 14.5 micrometers DIMP exhibits two strong photothermal peaks. The photothermal spectra of 2-mercaptoethanol and TNT exhibit a number of peaks in the wavelength region 2.5 to 14.5 micrometers and the photothermal peaks for 2-mercaptoethanol are in excellent agreement with IR absorption peaks present in its IR spectrum. The photothermal response of chemical detectors based on microcalorimetric spectroscopy has been found to vary reproducibly and sensitively as a consequence of adsorption of small number of molecules on a detector surface followed by photon irradiation and can be used for improved chemical characterization.

  6. Nondestructive Assessment of Engineered Cartilage Composition by Near Infrared Spectroscopy.

    PubMed

    McGoverin, Cushla M; Hanifi, Arash; Palukuru, Uday P; Yousefi, Farzad; Glenn, Padraig B M; Shockley, Michael; Spencer, Richard G; Pleshko, Nancy

    2016-03-01

    Tissue engineering presents a strategy to overcome the limitations of current tissue healing methods. Scaffolds, cells, external growth factors and mechanical input are combined in an effort to obtain constructs with properties that mimic native tissues. However, engineered constructs developed using similar culture environments can have very different matrix composition and biomechanical properties. Accordingly, a nondestructive technique to assess constructs during development such that appropriate compositional endpoints can be defined is desirable. Near infrared spectroscopy (NIRS) analysis is a modality being investigated to address the challenges associated with current evaluation techniques, which includes nondestructive compositional assessment. In the present study, cartilage tissue constructs were grown using chondrocytes seeded onto polyglycolic acid (PGA) scaffolds in similar environments in three separate tissue culture experiments and monitored using NIRS. Multivariate partial least squares (PLS) analysis models of NIR spectra were calculated and used to predict tissue composition, with biochemical assay information used as the reference data. Results showed that for combined data from all tissue culture experiments, PLS models were able to assess composition with significant correlations to reference values, including engineered cartilage water (at 5200 cm(-1), R = 0.68, p = 0.03), proteoglycan (at 4310 cm(-1), R = 0.82, p = 0.007), and collagen (at 4610 cm(-1), R = 0.84, p = 0.005). In addition, degradation of PGA was monitored using specific NIRS frequencies. These results demonstrate that NIR spectroscopy combined with multivariate analysis provides a nondestructive modality to assess engineered cartilage, which could provide information to determine the optimal time for tissue harvest for clinical applications. PMID:26817457

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

    NASA Astrophysics Data System (ADS)

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

    2010-07-01

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

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

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

  9. Micro-domain analysis of skin samples of moor-mummified corpses by evanescent wave infrared spectroscopy using silver halide fibers

    NASA Astrophysics Data System (ADS)

    Küpper, L.; Heise, H. M.; Bechara, F.-G.; Stücker, M.

    2001-05-01

    Infrared microscopy plays an important role in chemical micro-domain analysis of inhomogeneous materials. A simple experimental arrangement based on fiber-optics, employing bent silver halide fibers of sub-millimeter diameter cross-section, was used for infrared ATR-measurements with a minimum spot size of 20×60 μm 2. It was applied for the analysis of skin specimens and hair samples of mummified corpses, preserved under bog conditions. The desiccated dermis samples looked leather-like, but were rather brittle, so that micro-ATR measurements by a fiber probe were appropriate. Comparable ATR-results were obtained using an IR-microscope. Composition along perpendicular dermis cross-sections was evaluated by comparison with spectra from reference materials. Natural dermis samples are mainly composed of collagen, primarily of type I and III, which was still found in the mummies' skin. The surfaces of the skin samples displayed chemical changes from moor constituents, while the center of the dermis cross-section consisted of unmodified collagen. Keratin in hair samples was also well preserved apart from surface changes, which had been caused by the bog chemistry in these samples and are clearly manifested in the infrared spectra.

  10. Infrared spectroscopy of starburst and Seyfert galaxies

    NASA Astrophysics Data System (ADS)

    Moorwood, A. F. M.; Oliva, E.

    1994-03-01

    We present and discuss some recent results ofgroundbased IR spectroscopie studies ofstarburst and Seyfert galaxies through the 1-5 μm atmospheric windows. Of particular interest in this spectral range are H and He recombination lines, stellar CO and other absorption bands which can provide information on the stellar populations; [SiVI, VII, IX], [CaVIII] and [SIX] coronal lines in Seyferts and [FeII] and ro-vibrational H2 lines from circumnuclear gas excited by high energy photons and winds associated with recently formed hot stars, SN/SNR and AGN. Recent progress in the latter case has largely been achieved through the first use of 2D arrays to obtain maps and images of the extended line emission in several relatively nearby galaxies.

  11. Stratospheric sounding by infrared heterodyne spectroscopy

    NASA Technical Reports Server (NTRS)

    Abbas, M. M.; Kunde, V. G.; Mumma, M. J.; Kostiuk, T.; Buhl, D.; Frerking, M. A.

    1979-01-01

    Intensity profiles of infrared spectral lines of stratospheric constituents can be fully resolved with a heterodyne spectrometer of sufficiently high resolution (approximately 5 MHz = 0.000167 kaysers at 10 microns). The constituents' vertical distributions can then be evaluated accurately by analytic inversion of the measured line profiles. Estimates of the detection sensitivity of a heterodyne receiver are given in terms of minimum detectable volume mixing ratios of stratospheric constituents, indicating a large number of minor constituents which can be studied. Stratospheric spectral line shapes and the resolution required to measure them are discussed in light of calculated synthetic line profiles for some stratospheric molecules in a model atmosphere. The inversion technique for evaluation of gas concentration profiles is briefly described, and applications to synthetic lines of O3, CO2, CH4, and N2O are given. Some recent heterodyne measurements of CO2 and O3 absorption lines are analytically inverted, and the vertical distributions of the two gases are determined.

  12. The far-infrared spectroscopy of the troposphere (FIRST) project

    NASA Astrophysics Data System (ADS)

    Mlynczak, M. G.; Johnson, D. G.; Bingham, G. E.; Jucks, K. W.; Traub, W. A.; Gordley, L.; Yang, P.

    2005-01-01

    The far-infrared spectroscopy of the troposphere (FIRST) project is under development by NASA through its Instrument Incubator Program (IIP) administered by the Earth Science Technology Office. The objective of the FIRST project is to develop and demonstrate the technology needed to routinely observe from space the far-infrared spectrum between 15 and 100 micrometers in wavelength. This spectral region contains about half of the outgoing longwave radiation from the Earth and its atmosphere and is responsible for about half of the natural greenhouse effect. Radiative cooling of the free troposphere occurs almost exclusively in the far-infrared. The far-infrared emission is modulated almost entirely by water vapor, the main greenhouse gas. Cirrus clouds exhibit significant climate forcing in the far-infrared. Despite this fundamental science, the far-infrared has remained almost unobserved directly, primarily due to technological limitations. The FIRST project is advancing technology in the areas of high throughput interferometers, broad bandpass beamsplitters, and detector focal planes to enable routine measurement of the far-infrared from space. FIRST will conduct a technology demonstration on a high altitude balloon platform in Spring 2005.

  13. Visible/near-infrared spectroscopy to predict water holding capacity in broiler breast meat

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Visible/Near-infrared spectroscopy (Vis/NIRS) was examined as a tool for rapidly determining water holding capacity (WHC) in broiler breast meat. Both partial least squares (PLS) and principal component analysis (PCA) models were developed to relate Vis/NIRS spectra of 85 broiler breast meat sample...

  14. Limitations and potential of spectral subtractions in fourier-transform infrared (FTIR) spectroscopy of soil samples

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Soil science research is increasingly applying Fourier transform infrared (FTIR) spectroscopy for analysis of soil organic matter (SOM). However, the compositional complexity of soils and the dominance of the mineral component can limit spectroscopic resolution of SOM and other minor components. The...

  15. Ageing of resin from Pinus species assessed by infrared spectroscopy.

    PubMed

    Beltran, Victòria; Salvadó, Nati; Butí, Salvador; Pradell, Trinitat

    2016-06-01

    Resins obtained from Pinus genus species have been widely used in very different fields throughout history. As soon as the resins are secreted, molecular changes start altering their chemical, mechanical and optical properties. The ageing processes are complex, and the chemical and structural changes associated with resin degradation are not yet fully known. Many questions still remain open, for instance changes happening in pimaranes, one of the two diterpenoid constituents of the resin. A systematic study of the ageing process of Pinus resins is done through Fourier transform infrared spectroscopy (FTIR) using chemical standards and complementing the obtained results with gas chromatography coupled to mass spectrometry (GC/MS) analysis when necessary. Moreover, long-term degradation processes are also investigated through the analysis of a selection of dated historical resins. This study overcomes the limitations of GC/MS and brings new information about the reactions and interactions between molecules during Pinus resin ageing processes. It also provides information about which bonds are affected and unaffected, and these can be used as specific markers of the degradation and of the resins themselves. Graphical Abstract Changes in the IR spectral features due to the Pinus resin ageing processes. PMID:27052772

  16. 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.

  17. Helium Tagging Infrared Photodissociation Spectroscopy of Reactive Ions.

    PubMed

    Roithová, Jana; Gray, Andrew; Andris, Erik; Jašík, Juraj; Gerlich, Dieter

    2016-02-16

    The interrogation of reaction intermediates is key for understanding chemical reactions; however their direct observation and study remains a considerable challenge. Mass spectrometry is one of the most sensitive analytical techniques, and its use to study reaction mixtures is now an established practice. However, the information that can be obtained is limited to elemental analysis and possibly to fragmentation behavior, which is often challenging to analyze. In order to extend the available experimental information, different types of spectroscopy in the infrared and visible region have been combined with mass spectrometry. Spectroscopy of mass selected ions usually utilizes the powerful sensitivity of mass spectrometers, and the absorption of photons is not detected as such but rather translated to mass changes. One approach to accomplish such spectroscopy involves loosely binding a tag to an ion that will be removed by absorption of one photon. We have constructed an ion trapping instrument capable of reaching temperatures that are sufficiently low to enable tagging by helium atoms in situ, thus permitting infrared photodissociation spectroscopy (IRPD) to be carried out. While tagging by larger rare gas atoms, such as neon or argon is also possible, these may cause significant structural changes to small and reactive species, making the use of helium highly beneficial. We discuss the "innocence" of helium as a tag in ion spectroscopy using several case studies. It is shown that helium tagging is effectively innocent when used with benzene dications, not interfering with their structure or IRPD spectrum. We have also provided a case study where we can see that despite its minimal size there are systems where He has a huge effect. A strong influence of the He tagging was shown in the IRPD spectra of HCCl(2+) where large spectral shifts were observed. While the presented systems are rather small, they involve the formation of mixtures of isomers. We have therefore

  18. Infrared Photodissociation Spectroscopy of Metal Oxide Carbonyl Cations.

    NASA Astrophysics Data System (ADS)

    Brathwaite, Antonio D.; Duncan, Michael A.

    2013-06-01

    Mass selected metal oxide-carbonyl cations of the form MO_{m}(CO)_{n}^{+} are studied via infrared laser photodissociation spectroscopy, in the 600-2300cm^{1} region. Insight into the structure and bonding of these complexes is obtained from the number of infrared active bands, their relative intensities and their frequency positions. Density functional theory calculations are carried out in support of the experimental data. Insight into the bonding of CO ligands to metal oxides is obtained and the effect of oxidation on the carbonyl stretching frequency is revealed.

  19. Synchrotron-based far-infrared spectroscopy of nickel tungstate

    NASA Astrophysics Data System (ADS)

    Kalinko, A.; Kuzmin, A.; Roy, P.; Evarestov, R. A.

    2016-07-01

    Monoclinic antiferromagnetic NiWO4 was studied by far-infrared (30-600 cm-1) absorption spectroscopy in the temperature range of 5-300 K using the synchrotron radiation from SOLEIL source. Two isomorphous CoWO4 and ZnWO4 tungstates were investigated for comparison. The phonon contributions in the far-infrared range of tungstates were interpreted using the first-principles spin-polarized linear combination of atomic orbital calculations. No contributions from magnetic excitations were found in NiWO4 and CoWO4 below their Neel temperatures down to 5 K.

  20. Infrared Spectroscopy of the Eruptive Variable ASASSN-15qi

    NASA Astrophysics Data System (ADS)

    Connelley, M. S.; Reipurth, Bo; Hillenbrand, Lynne A.

    2015-11-01

    We report infrared medium-resolution spectroscopy and near-infrared photometry of the eruptive variable ASASSN-15qi = 2MASS J22560882+5831040. Recently the ASAS-SN transients survey reported that 2MASS J22560882+5831040 between Oct 2 and Oct3, 2015 brightened from V > 17.0 to V=13.6, fading slightly to V=13.9 the following night (http://www.astronomy.ohio-state.edu/~assassin/transients.html, Shappee et al. 2014, ApJ, 788:A48).

  1. Optimal hemodynamic response model for functional near-infrared spectroscopy

    PubMed Central

    Kamran, Muhammad A.; Jeong, Myung Yung; Mannan, Malik M. N.

    2015-01-01

    Functional near-infrared spectroscopy (fNIRS) is an emerging non-invasive brain imaging technique and measures brain activities by means of near-infrared light of 650–950 nm wavelengths. The cortical hemodynamic response (HR) differs in attributes at different brain regions and on repetition of trials, even if the experimental paradigm is kept exactly the same. Therefore, an HR model that can estimate such variations in the response is the objective of this research. The canonical hemodynamic response function (cHRF) is modeled by two Gamma functions with six unknown parameters (four of them to model the shape and other two to scale and baseline respectively). The HRF model is supposed to be a linear combination of HRF, baseline, and physiological noises (amplitudes and frequencies of physiological noises are supposed to be unknown). An objective function is developed as a square of the residuals with constraints on 12 free parameters. The formulated problem is solved by using an iterative optimization algorithm to estimate the unknown parameters in the model. Inter-subject variations in HRF and physiological noises have been estimated for better cortical functional maps. The accuracy of the algorithm has been verified using 10 real and 15 simulated data sets. Ten healthy subjects participated in the experiment and their HRF for finger-tapping tasks have been estimated and analyzed. The statistical significance of the estimated activity strength parameters has been verified by employing statistical analysis (i.e., t-value > tcritical and p-value < 0.05). PMID:26136668

  2. [Study on the inclusion compound of avermectin by infrared spectroscopy].

    PubMed

    Shen, Wen; Zhang, Guang-Hua; Guo, Ning; Li, Yun-Tao

    2014-05-01

    This study was designed to investigate the formation and effect of inclusion complex of Avermectin-beta-cyclodextrin based on the accommodation property of beta-cyclodextrin's molecular cavity. The inclusion complex of Averrnectin-beta-cyclodextrin was prepared using saturated solution method and high performance liquid chromatography (HPLC) was employed to determine its entraping efficiency. The formation of Avermectin-beta-cyclodextrin inclusion complex was also demonstrated by infrared spectroscopy(IR). The change of chemical structure produced by photocatalysis of Abamectin was analyzed and the effect of inclusion complex to strengthen the photolysis stability of Abamectin's chemical structure was studied. The results show that the entraping efficiency of the inclusion complex was 40. 5%. The IR analysis presents that the intermolecular hydrogen bond was formed in the Avermectin-beta-cyclodextrin inclusion complex, indicating the composition effect was different from physical mixture. The lactones structure of Avermectin Bla can be photodecomposed and disrupted. After decomposition, the infrared stretching vibration peak of C-O-C structure disappeared and the lactone bond was significantly broken. The lactones structure of avermectin Bla was covered by the inclusion molecular loci in beta-cyclodextrin after the formation of avermectin-beta-cyclodextrin inclusion complex, providing a good photophobic protection for C-O-C structure in the macrocyclic lactone structure of avermectin Bla and improving the photostability of avermectin Bla molecule. The innovation of this study is that the structure and the characters of the prepared avermectin-beta-cyclodextrin inclusion complex were analyzed using spectrum methods. This inclusion complex is expected to be the ideal intermediate in the construction of protective controlled release formulation of avermectin. PMID:25095407

  3. Research on content measurement of textile mixture by near infrared spectroscopy based on principal component regression

    NASA Astrophysics Data System (ADS)

    Yan, Li; Liu, Li

    2010-07-01

    A new method for accurate measurement of content of textile mixture by use of Fourier transform near infrared spectroscopy is put forward. The near infrared spectra of 56 samples with different cotton and polyester contents were obtained, in which 41 samples, 10 samples and 5 samples were used for the calibration set, validation set and prediction set respectively. Principal component analysis (PCA) was utilized for the spectra data compression. Principal component regression (PCR) model was developed. It indicates that the MAE is within 2.9% and the RMSE is less than 3.6% for the validation samples, which is suitable for the prediction of unknown samples. The PCR model was applied to predict unknown samples. Experimental results show that this approach by use of Fourier transform Near Infrared Spectroscopy can be used to quantitative analysis for textile fiber.

  4. 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.

  5. Infrared Spectroscopy as a Versatile Analytical Tool for the Quantitative Determination of Antioxidants in Agricultural Products, Foods and Plants

    PubMed Central

    Cozzolino, Daniel

    2015-01-01

    Spectroscopic methods provide with very useful qualitative and quantitative information about the biochemistry and chemistry of antioxidants. Near infrared (NIR) and mid infrared (MIR) spectroscopy are considered as powerful, fast, accurate and non-destructive analytical tools that can be considered as a replacement of traditional chemical analysis. In recent years, several reports can be found in the literature demonstrating the usefulness of these methods in the analysis of antioxidants in different organic matrices. This article reviews recent applications of infrared (NIR and MIR) spectroscopy in the analysis of antioxidant compounds in a wide range of samples such as agricultural products, foods and plants. PMID:26783838

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

    PubMed

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

    2016-02-01

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

  7. [Near Infrared Spectroscopy of the Cretaceous Red Beds in Inner Mongolia Dongshengmiao].

    PubMed

    Liao, Yi-peng; Cao, Jian-jin; Wu, Zheng-quan; Luo, Song-ying; Wang, Zheng-yang

    2015-09-01

    Take the cores and surface weathered soil from the Cretaceous red beds in the western of Dongshengmiao mine of Inner Mongolia and analysis with near-infrared spectroscopy. The result shows that near-infrared spectroscopy can identify mineral quickly through the characteristic absorption peaks of each group. The Cretaceous red beds in the western of Dongshengmiao mine is argillaceous cementation, it is mainly composed of quartz, feldspar, montmorillonite, illite, chlorite, muscovite etc, the mineral composition is mainly affected by the upstream source area. The clay mineral like montmorillonite water swelling and uneven drying shrinkage expands the original crack and creates new cracks, reduces its strength, which is the mainly reason of its disintegration. According to the composition of clay mineral, we speculate its weathering process is mainly physical weathering, the climate during the weathering is cold and dry. The results can not only improve the geological feature of the mining area, but also show that the near-infrared spectroscopy technology can analyze the mineral composition of soil and rock effectively on the basis of Mineral spectroscopy, which demonstrates the feasibility of the near-infrared spectroscopy can analyze minerals in soil and rock quickly, that shows the feasibility in geology study, provides new ideas for the future research of soil and rock. PMID:26669159

  8. Raman and Infrared Spectroscopy of Pyridine under High Pressure

    SciTech Connect

    Zhuravlev, K.; Traikov, K; Dong, Z; Xie, S; Song, Y; Liu, Z

    2010-01-01

    We report the structural transitions of pyridine as a function of pressure up to 26 GPa using in situ Raman spectroscopy and infrared absorption spectroscopy. By monitoring changes in the Raman shifts in the lattice region as well as the band profiles in both Raman and IR spectra, a liquid-to-solid transition at 1 GPa followed by solid-to-solid transitions at 2, 8, 11, and 16 GPa were observed upon compression. These transitions were found to be reversible upon decompression from 22 GPa. A further chemical transformation was observed when compressed beyond 22 GPa as evidenced by the substantial and irreversible changes in the Raman and infrared spectra, which could be attributed to the destruction of the ring structure. The observed transformations in pyridine were also compared to those for benzene. The similar transition sequence with well-aligned transition pressures suggests that these isoelectronic aromatics may have similar structures and stabilities under high pressure.

  9. Environmental Affects on Surfactin Studied Using Multidimensional Infrared Spectroscopy

    NASA Astrophysics Data System (ADS)

    Nite, Jacob; Krummel, Amber

    2014-03-01

    Surfactin, a cyclic lipopeptide produced by Bacillus subtilis, is a pore forming toxin that has been studied in the literature extensively. It is known to exist in two different conformations, S1 and S2, which are thought to relate to surfactin's pore forming ability. The vibrational characteristics of surfactin have been studied using linear infrared spectroscopy as well as two-dimensional infrared spectroscopy in different environments. The environments probed were specifically chosen to mimic surfactin in an aqueous environment as well as a lipid membrane environment. The vibrational spectra were interpreted using transitional dipole coupling to relate the coupling evident in the data to the structural conformers obtained from NMR data. These measurements have been used to link the structural characteristics of surfactin to different solvent environments to gain insight into surfactin's pore forming ability mechanisms. Colorado State University. Maciel Fellowship.

  10. Noninvasive detection of gas exchange rate by near infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Xu, Guodong; Mao, Zongzhen; Wang, Bangde

    2008-12-01

    In order to study the relationship among the oxygen concentration in skeletal muscle tissues and the heart rate (HR), oxygen uptake (VO2), respiratory exchange ratio (RER) during incremental running exercises on a treadmill, a near-infrared spectroscopy muscle oxygen monitor system is employed to measure the relative change in muscle oxygenation, with the heart rate, oxygen uptake, production of carbon dioxide (VCO2) and respiratory exchange ratio are recorded synchronously. The results indicate parameters mentioned above present regular changes during the incremental exercise. High correlations are discovered between relative change of oxy-hemoglobin concentration and heart rate, oxygen uptake, respiratory exchange ratio at the significance level (P=0.01). This research might introduce a new measurement technology and/or a novel biological monitoring parameter to the evaluation of physical function status, control the training intensity, estimation of the effectiveness of exercise. Keywords: near-infrared spectroscopy; muscle oxygen concentration; heart rate; oxygen uptake; respiratory exchange ratio.

  11. Development of a diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) cell for the in situ analysis of co-electrolysis in a solid oxide cell.

    PubMed

    Cumming, Denis J; Tumilson, Christopher; Taylor, S F Rebecca; Chansai, Sarayute; Call, Ann V; Jacquemin, Johan; Hardacre, Christopher; Elder, Rachael H

    2015-01-01

    Co-electrolysis of carbon dioxide and steam has been shown to be an efficient way to produce syngas, however further optimisation requires detailed understanding of the complex reactions, transport processes and degradation mechanisms occurring in the solid oxide cell (SOC) during operation. Whilst electrochemical measurements are currently conducted in situ, many analytical techniques can only be used ex situ and may even be destructive to the cell (e.g. SEM imaging of the microstructure). In order to fully understand and characterise co-electrolysis, in situ monitoring of the reactants, products and SOC is necessary. Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) is ideal for in situ monitoring of co-electrolysis as both gaseous and adsorbed CO and CO2 species can be detected, however it has previously not been used for this purpose. The challenges of designing an experimental rig which allows optical access alongside electrochemical measurements at high temperature and operates in a dual atmosphere are discussed. The rig developed has thus far been used for symmetric cell testing at temperatures from 450 °C to 600 °C. Under a CO atmosphere, significant changes in spectra were observed even over a simple Au|10Sc1CeSZ|Au SOC. The changes relate to a combination of CO oxidation, the water gas shift reaction, carbonate formation and decomposition processes, with the dominant process being both potential and temperature dependent. PMID:26212555

  12. [Application of near infrared spectroscopy combined with particle swarm optimization based least square support vactor machine to rapid quantitative analysis of Corni Fructus].

    PubMed

    Liu, Xue-song; Sun, Fen-fang; Jin, Ye; Wu, Yong-jiang; Gu, Zhi-xin; Zhu, Li; Yan, Dong-lan

    2015-12-01

    A novel method was developed for the rapid determination of multi-indicators in corni fructus by means of near infrared (NIR) spectroscopy. Particle swarm optimization (PSO) based least squares support vector machine was investigated to increase the levels of quality control. The calibration models of moisture, extractum, morroniside and loganin were established using the PSO-LS-SVM algorithm. The performance of PSO-LS-SVM models was compared with partial least squares regression (PLSR) and back propagation artificial neural network (BP-ANN). The calibration and validation results of PSO-LS-SVM were superior to both PLS and BP-ANN. For PSO-LS-SVM models, the correlation coefficients (r) of calibrations were all above 0.942. The optimal prediction results were also achieved by PSO-LS-SVM models with the RMSEP (root mean square error of prediction) and RSEP (relative standard errors of prediction) less than 1.176 and 15.5% respectively. The results suggest that PSO-LS-SVM algorithm has a good model performance and high prediction accuracy. NIR has a potential value for rapid determination of multi-indicators in Corni Fructus. PMID:27169290

  13. Fully Automated Lipid Pool Detection Using Near Infrared Spectroscopy

    PubMed Central

    Wojakowski, Wojciech

    2016-01-01

    Background. Detecting and identifying vulnerable plaque, which is prone to rupture, is still a challenge for cardiologist. Such lipid core-containing plaque is still not identifiable by everyday angiography, thus triggering the need to develop a new tool where NIRS-IVUS can visualize plaque characterization in terms of its chemical and morphologic characteristic. The new tool can lead to the development of new methods of interpreting the newly obtained data. In this study, the algorithm to fully automated lipid pool detection on NIRS images is proposed. Method. Designed algorithm is divided into four stages: preprocessing (image enhancement), segmentation of artifacts, detection of lipid areas, and calculation of Lipid Core Burden Index. Results. A total of 31 NIRS chemograms were analyzed by two methods. The metrics, total LCBI, maximal LCBI in 4 mm blocks, and maximal LCBI in 2 mm blocks, were calculated to compare presented algorithm with commercial available system. Both intraclass correlation (ICC) and Bland-Altman plots showed good agreement and correlation between used methods. Conclusions. Proposed algorithm is fully automated lipid pool detection on near infrared spectroscopy images. It is a tool developed for offline data analysis, which could be easily augmented for newer functions and projects. PMID:27610191

  14. Fully Automated Lipid Pool Detection Using Near Infrared Spectroscopy.

    PubMed

    Pociask, Elżbieta; Jaworek-Korjakowska, Joanna; Malinowski, Krzysztof Piotr; Roleder, Tomasz; Wojakowski, Wojciech

    2016-01-01

    Background. Detecting and identifying vulnerable plaque, which is prone to rupture, is still a challenge for cardiologist. Such lipid core-containing plaque is still not identifiable by everyday angiography, thus triggering the need to develop a new tool where NIRS-IVUS can visualize plaque characterization in terms of its chemical and morphologic characteristic. The new tool can lead to the development of new methods of interpreting the newly obtained data. In this study, the algorithm to fully automated lipid pool detection on NIRS images is proposed. Method. Designed algorithm is divided into four stages: preprocessing (image enhancement), segmentation of artifacts, detection of lipid areas, and calculation of Lipid Core Burden Index. Results. A total of 31 NIRS chemograms were analyzed by two methods. The metrics, total LCBI, maximal LCBI in 4 mm blocks, and maximal LCBI in 2 mm blocks, were calculated to compare presented algorithm with commercial available system. Both intraclass correlation (ICC) and Bland-Altman plots showed good agreement and correlation between used methods. Conclusions. Proposed algorithm is fully automated lipid pool detection on near infrared spectroscopy images. It is a tool developed for offline data analysis, which could be easily augmented for newer functions and projects. PMID:27610191

  15. Prediction of chicken quality attributes by near infrared spectroscopy.

    PubMed

    Barbin, Douglas Fernandes; Kaminishikawahara, Cintia Midori; Soares, Adriana Lourenco; Mizubuti, Ivone Yurika; Grespan, Moises; Shimokomaki, Massami; Hirooka, Elisa Yoko

    2015-02-01

    In the present study, near-infrared (NIR) reflectance was tested as a potential technique to predict quality attributes of chicken breast (Pectoralis major). Spectra in the wavelengths between 400 and 2500nm were analysed using principal component analysis (PCA) and quality attributes were predicted using partial least-squares regression (PLSR). PCA performed on NIR dataset revealed the influence of muscle reflectance (L(∗)) influencing the spectra. PCA was not successful to completely discriminate between pale, soft and exudative (PSE) and pale-only muscles. High-quality PLSR were obtained for L(∗) and pH models predicted individually (R(2)CV of 0.91 and 0.81, and SECV of 1.99 and 0.07, respectively). Water-holding capacity was the most challenging attribute to determine (R(2)CV of 0.70 and SECV of 2.40%). Sample mincing and different spectra pre-treatments were not necessary to maximise the predictive performance of models. Results suggest that NIR spectroscopy can become useful tool for quality assessment of chicken meat. PMID:25172747

  16. Infrared Analysis of Geological Materials.

    ERIC Educational Resources Information Center

    Brown, Alan; Clark, E. Roy

    1980-01-01

    Describes the infrared analysis of geological specimens which can form the basis of a laboratory exercise, allowing some minerals to be identified by "fingerprint" technique. Students can gain insight into the concept of symmetry and environment around an atom. (Author/SA)

  17. 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.

  18. Near infrared spectroscopic imaging assessment of cartilage composition: Validation with mid infrared imaging spectroscopy.

    PubMed

    Palukuru, Uday P; Hanifi, Arash; McGoverin, Cushla M; Devlin, Sean; Lelkes, Peter I; Pleshko, Nancy

    2016-07-01

    Disease or injury to articular cartilage results in loss of extracellular matrix components which can lead to the development of osteoarthritis (OA). To better understand the process of disease development, there is a need for evaluation of changes in cartilage composition without the requirement of extensive sample preparation. Near infrared (NIR) spectroscopy is a chemical investigative technique based on molecular vibrations that is increasingly used as an assessment tool for studying cartilage composition. However, the assignment of specific molecular vibrations to absorbance bands in the NIR spectrum of cartilage, which arise from overtones and combinations of primary absorbances in the mid infrared (MIR) spectral region, has been challenging. In contrast, MIR spectroscopic assessment of cartilage is well-established, with many studies validating the assignment of specific bands present in MIR spectra to specific molecular vibrations. In the current study, NIR imaging spectroscopic data were obtained for compositional analysis of tissues that served as an in vitro model of OA. MIR spectroscopic data obtained from the identical tissue regions were used as the gold-standard for collagen and proteoglycan (PG) content. MIR spectroscopy in transmittance mode typically requires a much shorter pathlength through the sample (≤10 microns thick) compared to NIR spectroscopy (millimeters). Thus, this study first addressed the linearity of small absorbance bands in the MIR region with increasing tissue thickness, suitable for obtaining a signal in both the MIR and NIR regions. It was found that the linearity of specific, small MIR absorbance bands attributable to the collagen and PG components of cartilage (at 1336 and 856 cm(-1), respectively) are maintained through a thickness of 60 μm, which was also suitable for NIR data collection. MIR and NIR spectral data were then collected from 60 μm thick samples of cartilage degraded with chondroitinase ABC as a model

  19. Polycyclic Aromatic Hydrocarbon Far-infrared Spectroscopy

    NASA Astrophysics Data System (ADS)

    Boersma, C.; Bauschlicher, C. W., Jr.; Ricca, A.; Mattioda, A. L.; Peeters, E.; Tielens, A. G. G. M.; Allamandola, L. J.

    2011-03-01

    The far-IR characteristics of astrophysically relevant polycyclic aromatic hydrocarbons (PAHs) averaging in size around 100 carbon atoms have been studied using the theoretical spectra in the NASA Ames PAH IR Spectroscopic Database. These spectra were calculated using density functional theory. Selections of PAH species are made, grouped together by common characteristics or trends, such as size, shape, charge, and composition, and their far-IR spectra compared. The out-of-plane modes involving the entire molecule are explored in detail, astronomical relevance is assessed, and an observing strategy is discussed. It is shown that PAHs produce richer far-IR spectra with increasing size. PAHs also produce richer far-IR spectra with increasing number of irregularities. However, series of irregular-shaped PAHs with the same compact core have common "Jumping-Jack" modes that "pile up" at specific frequencies in their average spectrum. For the PAHs studied here, around 100 carbon atoms in size, this band falls near 50 μm. PAH charge and nitrogen inclusion affect band intensities but have little effect on far-IR band positions. Detailed analysis of the two-dimensional, out-of-plane bending "drumhead" modes in the coronene and pyrene "families" and the one-dimensional, out-of-plane bending "bar" modes in the acene "family" show that these molecular vibrations can be treated as classical vibrating sheets and bars of graphene, respectively. The analysis also shows that the peak position of these modes is very sensitive to the area of the emitting PAH and does not depend on the particular geometry. Thus, these longest wavelength PAH bands could provide a unique handle on the size of the largest species in the interstellar PAH family. However, these bands are weak. Observing highly excited regions showing the mid-IR bands in which the emission from classical dust peaks at short wavelengths offers the best chance of detecting PAH emission in the far-IR. For these regions

  20. 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

    2014-01-01

    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. PMID:25487365

  1. Elucidation of Intermediates and Mechanisms in Heterogeneous Catalysis Using Infrared Spectroscopy

    NASA Astrophysics Data System (ADS)

    Savara, Aditya; Weitz, Eric

    2014-04-01

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

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

    PubMed

    Savara, Aditya; Weitz, Eric

    2014-01-01

    Infrared spectroscopy has a long history as a tool for the identification of chemical compounds. More recently, various implementations of infrared spectroscopy have been successfully applied to studies of heterogeneous catalytic reactions with the objective of identifying intermediates and determining catalytic reaction mechanisms. We discuss selective applications of these techniques with a focus on several heterogeneous catalytic reactions, including hydrogenation, deNOx, water-gas shift, and reverse-water-gas shift. The utility of using isotopic substitutions and other techniques in tandem with infrared spectroscopy is discussed. We comment on the modes of implementation and the advantages and disadvantages of the various infrared techniques. We also note future trends and the role of computational calculations in such studies. The infrared techniques considered are transmission Fourier transform infrared spectroscopy, infrared reflection-absorption spectroscopy, polarization-modulation infrared reflection-absorption spectroscopy, sum-frequency generation, diffuse reflectance infrared Fourier transform spectroscopy, attenuated total reflectance, infrared emission spectroscopy, photoacoustic infrared spectroscopy, and surface-enhanced infrared absorption spectroscopy. PMID:24689797

  3. Infrared Spectroscopy of Molecules in the Gas Phase

    NASA Astrophysics Data System (ADS)

    Zhang, Keqing

    Fourier transform infrared spectroscopy is applied to the studies of several very different molecular systems. The spectra of the diatomic molecules BF, AlF, and MgF were recorded and analyzed. Dunham coefficients were obtained. The data of two isotopomers, 11BF and 10BF, were used to determine the mass-reduced Dunham coefficients, along with Born-Oppenheimer breakdown constants. Parameterized potential energy functions of BF and AlF were determined by fitting the available data using the solutions of the radial Schrodinger equation. Two vibrational modes of the short-lived and reactive BrCNO molecule were recorded at high resolution. Rotation-vibration transitions of the fundamental bands of both isotopomers 79BrCNO and 81BrCNO were assigned and analyzed. From the rotational constants, it was found that the Br-C bond length in BrCNO anomalously short when a linear geometry was assumed. This may indicate that BrCNO is quasi-linear, simulating the parent HCNO molecule. The emission spectra of the gaseous polycyclic aromatic hydrocarbon (PAH) molecules naphthalene, anthracene, pyrene, and chrysene were recorded in the far-infrared and mid-infrared regions. The assignments of fundamental modes and some combination modes were made. The vibrational bands that lie in the far-infrared are unique for different PAHs and allow discrimination among the four PAH molecules. The far-infrared PAH spectra, therefore, may prove useful in the assignments of unidentified spectral features from astronomical objects.

  4. Terahertz time-domain and Fourier-transform infrared spectroscopy of traditional Korean pigments

    NASA Astrophysics Data System (ADS)

    Hong, Taeyoon; Choi, Kyujin; Ha, Taewoo; Park, Byung Cheol; Sim, Kyung Ik; Kim, Jong Hyeon; Kim, Jae Hoon; Kwon, Jy Eun; Lee, Sanghyun; Kang, Dai Ill; Lee, Han Hyoung

    2014-03-01

    Representative traditional Korean pigments (oyster shell white [hobun], massicot [miltaseung], indigo [jjok], azurite [seokcheong], malachite [seokrok], and red lead [yeondan]) have been studied with terahertz time-domain spectroscopy (THz-TDS) and Fourier-transform infrared spectroscopy (FTIRS) over the spectral region of 0.1-7.5 THz. Both the refractive index n and the extinction coefficient k were simultaneously and independently determined in the terahertz region without a Kramers-Kronig analysis while the absoprtion coefficient spectra were acquired in the infrared region. All pigments studied in the present work exhibited a set of characteristic absorption peaks unique to the pigment species in addition to a background that increased with increasing frequency. Our study demonstrates that terahertz and infrared techniques can be useful identification and diagnostic tools for the traditional Korean pigments used in heritage buildings and artworks.

  5. 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.

  6. Functional biocompatible magnetite-cellulose nanocomposite fibrous networks: Characterization by fourier transformed infrared spectroscopy, X-ray powder diffraction and field emission scanning electron microscopy analysis

    NASA Astrophysics Data System (ADS)

    Habibi, Neda

    2015-02-01

    The preparation and characterization of functional biocompatible magnetite-cellulose nano-composite fibrous material is described. Magnetite-cellulose nano-composite was prepared by a combination of the solution-based formation of magnetic nano-particles and subsequent coating with amino celluloses. Characterization was accomplished using X-ray powder diffraction (XRD), fourier transformed infrared (FTIR) and field emission scanning electron microscopy (FESEM) analysis. The peaks of Fe3O4 in the XRD pattern of nanocomposite confirm existence of the nanoparticles in the amino cellulose matrix. Magnetite-cellulose particles exhibit an average diameter of roughly 33 nm as demonstrated by field emission scanning electron microscopy. Magnetite nanoparticles were irregular spheres dispersed in the cellulose matrix. The vibration corresponding to the Nsbnd CH3 functional group about 2850 cm-1 is assigned in the FTIR spectra. Functionalized magnetite-cellulose nano-composite polymers have a potential range of application as targeted drug delivery system in biomedical field.

  7. Far-infrared spectroscopy of neutral interstellar clouds

    NASA Technical Reports Server (NTRS)

    Watson, D. M.

    1984-01-01

    A summary is presented of airborne observations of the far-infrared fine structure lines of neutral atomic oxygen and singly-ionized carbon, and of the far-infrared rotational lines of CO, OH, NH3 and HD, together with a brief description of the analysis and interpretation of the spectra. The 'state of the art' in instrument performance and the prospects for improved sensitivity and resolution are also surveyed.

  8. 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. PMID:24694694

  9. In situ analysis of lipid oxidation in oilseed-based food products using near-infrared spectroscopy and chemometrics: The sunflower kernel paste (tahini) example.

    PubMed

    Mureșan, Vlad; Danthine, Sabine; Mureșan, Andruța Elena; Racolța, Emil; Blecker, Christophe; Muste, Sevastița; Socaciu, Carmen; Baeten, Vincent

    2016-08-01

    A new near-infrared (NIR) spectroscopic method was developed for the analytical measurement of lipid oxidation in sunflower kernel paste (tahini), which was chosen as an example of a complex oilseed-based food product. The NIR spectra of sunflower tahini were acquired for the extracted fat phase (EFP) and for the intact sunflower tahini (IST) samples during controlled storage. The best peroxide value (PV) calibration models were considered suitable for quality control (ratio of performance of deviation [RPD]>5). The best PV partial least squares (PLS) model result for EFP (RPD 6.36) was obtained when using standard normal variate (SNV) and the Savitzky-Golay first derivative in the 1140-1184nm, 1388-1440nm and 2026-2194nm regions. In the case of IST spectra, the best PV models (RPD 5.23) were obtained when either multiple scattering correction (MSC) or SNV were followed by the Savitzky-Golay second derivative for the 1148-1180nm and 2064-2132nm regions. There were poor correlations between the NIR-predicted values and the reference data of the p-anisidine value (pAV) for both EFP and IST. Overall, the results obtained showed that NIR spectroscopy is an appropriate analytical tool for monitoring sunflower paste PV in situ. Due to the nonexistence of the extraction step, it demonstrates a unique and substantial advantage over presently known methods. Based on these results it is strongly recommended that, when using NIR PLS models to assess lipid oxidation in situ in similar oilseed-based food products (e.g., sesame tahini, hazelnut and cocoa liquor used for chocolate production, peanut butter, hazelnut, almond, pistachio spreads), suitable calibration sets containing samples of different particle sizes and stored at different temperatures be selected. PMID:27216691

  10. Challenging near infrared spectroscopy discriminating ability for counterfeit pharmaceuticals detection.

    PubMed

    Storme-Paris, I; Rebiere, H; Matoga, M; Civade, C; Bonnet, P-A; Tissier, M H; Chaminade, P

    2010-01-25

    This study was initiated by the laboratories and control department of the French Health Products Safety Agency (AFSSAPS) as part of the fight against the public health problem of rising counterfeit and imitation medicines. To test the discriminating ability of Near InfraRed Spectroscopy (NIRS), worse cases scenarios were first considered for the discrimination of various pharmaceutical final products containing the same Active Pharmaceutical Ingredient (API) with different excipients, such as generics of proprietary medicinal products (PMP). Two generic databases were explored: low active strength hard capsules of Fluoxetine and high strength tablets of Ciprofloxacin. Then 4 other cases involving suspicious samples, counterfeits and imitations products were treated. In all these cases, spectral differences between samples were studied, giving access to API or excipient contents information, and eventually allowing manufacturing site identification. A chemometric background is developed to explain the optimisation methodology, consisting in the choices of appropriate pretreatments, algorithms for data exploratory analyses (unsupervised Principal Component Analysis), and data classification (supervised cluster analysis, and Soft Independent Modelling of Class Analogy). Results demonstrate the high performance of NIRS, highlighting slight differences in formulations, such as 2.5% (w/w) in API strength, 1.0% (w/w) in excipient and even coating variations (<1%, w/w) with identical contents, approaching the theoretical limits of NIRS sensitivity. All the different generic formulations were correctly discriminated and foreign PMP, constituted of formulations slightly different from the calibration ones, were also all discriminated. This publication addresses the ability of NIRS to detect counterfeits and imitations and presents the NIRS as an ideal tool to master the global threat of counterfeit drugs. PMID:20103090

  11. Infrared Spectroscopy of Astrophysical Gas, Grains, and Ices with the Stratospheric Observatory for Infrared Astronomy (sofia)

    NASA Astrophysics Data System (ADS)

    Gehrz, R. D.; Becklin, E. E.

    2009-06-01

    The joint U.S. and German Stratospheric Observatory for Infrared Astronomy (SOFIA) will be a premier facility for studying the physics and chemistry of the stellar evolution process for many decades. SOFIA spectroscopic science applications will be discussed, with special emphasis on investigations related to infrared spectroscopy of astrophysical gas, grains, and ices. Examples will be given of spectroscopic studies of the interstellar medium, protostars, obscured sources in molecular cloud cores, circumstellar disks around young stellar objects, remnants of nova and supernova explosions, and winds of evolved stellar systems.

  12. Sandia Infrared Analysis Program

    Energy Science and Technology Software Center (ESTSC)

    2004-05-11

    SandIR is a sophisticated Windows2000/WindowsXP program for the capture and analysis of thermal images in real time. It is a 32-bit, 5 thread C++ OOP application that rests on Microsoft’s MFC and DirectDraw libraries, the DT3152LS driver functions and the LabEngine link libraries of Origin 4.1 for full functionality. Images may be loaded in from saved files or viewed live by connection to a FLIR (Inframetrics) 600 or 760 IR camera or a video cassettemore » recorder playing tapes recorded from a FLIR (Inframetrlcs) 600 or 760 IR camera- At this time, no other IR camera formats are supported. The raw radiosity data used by SandiR is derived from the 8-bit, 256 level, RS-170 (grayscale) NTSC camera signal. The FLIR camera images contain 175x131 pixels of real IR data. SandIR displays these data in a 604x410 image. The maximum matrix size is 640x452 Including VIR and grayscale. Live IR images can be frozen and then stored to computer disk. An incrementing save command makes It easy to save a sequence of images with a series of related file names. These files can then be loaded into SandIR at a later time for anatysis by a number of predefined tools or data probes. Multiple pseudo-color palettes containing 64 colors are available as well as a 256 level grayscale palette for image colorizing. SandtR always processes all the data in the ROt for each acquired image; so a complete temperature matrix is always available for any frozen image. SandIR performs nearly 7 million temperature calculations per second and updates the image display through Direct Draw over the PCI bus at frequencies of 30 Hz. 3-d surface plots, projections, wire maps or contour plots of absolute temperatures are also updated at 20 to 30 Hz which approaches the real-time acquisition rate of the camera, These plots may be viewed full-screen or frozen in separate windows for comparison to later images. The full set of both 2-d and 3-d Origin plotting tools can be used to manipulate the attached plots

  13. Sandia Infrared Analysis Program

    SciTech Connect

    Youchison, Dennis L.

    2004-05-11

    SandIR is a sophisticated Windows2000/WindowsXP program for the capture and analysis of thermal images in real time. It is a 32-bit, 5 thread C++ OOP application that rests on Microsoft’s MFC and DirectDraw libraries, the DT3152LS driver functions and the LabEngine link libraries of Origin 4.1 for full functionality. Images may be loaded in from saved files or viewed live by connection to a FLIR (Inframetrics) 600 or 760 IR camera or a video cassette recorder playing tapes recorded from a FLIR (Inframetrlcs) 600 or 760 IR camera- At this time, no other IR camera formats are supported. The raw radiosity data used by SandiR is derived from the 8-bit, 256 level, RS-170 (grayscale) NTSC camera signal. The FLIR camera images contain 175x131 pixels of real IR data. SandIR displays these data in a 604x410 image. The maximum matrix size is 640x452 Including VIR and grayscale. Live IR images can be frozen and then stored to computer disk. An incrementing save command makes It easy to save a sequence of images with a series of related file names. These files can then be loaded into SandIR at a later time for anatysis by a number of predefined tools or data probes. Multiple pseudo-color palettes containing 64 colors are available as well as a 256 level grayscale palette for image colorizing. SandtR always processes all the data in the ROt for each acquired image; so a complete temperature matrix is always available for any frozen image. SandIR performs nearly 7 million temperature calculations per second and updates the image display through Direct Draw over the PCI bus at frequencies of 30 Hz. 3-d surface plots, projections, wire maps or contour plots of absolute temperatures are also updated at 20 to 30 Hz which approaches the real-time acquisition rate of the camera, These plots may be viewed full-screen or frozen in separate windows for comparison to later images. The full set of both 2-d and 3-d Origin plotting tools can be used to manipulate the attached plots. M plots

  14. Prediction of fatty acids content in pig adipose tissue by near infrared spectroscopy: at-line versus in-situ analysis.

    PubMed

    Zamora-Rojas, E; Garrido-Varo, A; De Pedro-Sanz, E; Guerrero-Ginel, J E; Pérez-Marín, D

    2013-11-01

    A handheld micro-electro-mechanical system (MEMS) based spectrometer working in the near infrared region (NIR) (1600-2400nm) was evaluated for in-situ and non-destructive prediction of main fatty acids in Iberian pig (IP) carcasses. 110 IP carcasses were measured. Performance of the instrument was compared with at-line high-resolution NIRS monochromators working in two analysis modes: melted fat samples (transflectance cups) and intact adipose tissues (interactance fiber optic). Standard Error of Prediction (SEP) values obtained on the MEMS-NIRS device were: 0.68% (stearic), 1.30% (oleic), 0.55% (linoleic) and 1% (palmitic), explaining a variability of 83%, 84%, 81% and 78%, respectively. As expected, this represented a loss of predictive capability in comparison to at-line models, even with the same spectral characteristics as on the handheld device. However, the estimated total errors were at the same level for gas chromatography and NIRS analysis. This indicates that the MEMS-NIRS in-situ analysis of each individual carcass provides a cost-effective and real-time quality control system with suitable accuracy. PMID:23793086

  15. 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

  16. Biochemical applications of surface-enhanced infrared absorption spectroscopy

    PubMed Central

    Heberle, Joachim

    2007-01-01

    An overview is presented on the application of surface-enhanced infrared absorption (SEIRA) spectroscopy to biochemical problems. Use of SEIRA results in high surface sensitivity by enhancing the signal of the adsorbed molecule by approximately two orders of magnitude and has the potential to enable new studies, from fundamental aspects to applied sciences. This report surveys studies of DNA and nucleic acid adsorption to gold surfaces, development of immunoassays, electron transfer between metal electrodes and proteins, and protein–protein interactions. Because signal enhancement in SEIRA uses surface properties of the nano-structured metal, the biomaterial must be tethered to the metal without hampering its functionality. Because many biochemical reactions proceed vectorially, their functionality depends on proper orientation of the biomaterial. Thus, surface-modification techniques are addressed that enable control of the proper orientation of proteins on the metal surface. Figure Surface enhanced infrared absorption spectroscopy (SEIRAS) on the studies of tethered protein monolayer (cytochrome c oxidase and cytochrome c) on gold substrate (left), and its potential induced surface enhanced infrared difference absorption (SEIDA) spectrum PMID:17242890

  17. Infrared polarization spectroscopy of CO 2 at atmospheric pressure

    NASA Astrophysics Data System (ADS)

    Alwahabi, Z. T.; Li, Z. S.; Zetterberg, J.; Aldén, M.

    2004-04-01

    Polarisation spectroscopy (PS) was used to probe CO 2 gas concentration in a CO 2/N 2 binary mixture at atmospheric pressure and ambient temperature. The CO 2 molecules were probed by a direct laser excitation to an overtone and combination vibrational state. The tuneable narrow linewidth infrared laser radiation at 2 μm was obtained by Raman shifting of the output from a single-longitudinal-mode pulsed alexandrite laser-system to the second Stokes component in a H 2 gas cell. Infrared polarisation spectroscopy (IRPS) and time-resolved infrared laser-induced fluorescence (IRLIF) spectra were collected. A linear dependence of the IRPS signal on the CO 2 mole fraction has been found. This indicates that the IRPS signal is only weakly affected by the molecular collisions and that the inter- and intra- molecular energy transfer processes do not strongly influence the molecular alignment at the time scale of the measurements. Thus IRPS holds great potential for quantitative instantaneous gas concentration diagnostics in general. This is especially important for molecules which do not posses an accessible optical transition such as CO, CO 2 and N 2O. In addition, an accurate experimental method to measure the extinction ratio of the IR polarisers employed in this study has been developed and applied. With its obvious merits as simplicity, easy alignment and high accuracy, the method can be generalized to all spectral regions, different polarisers and high extinction ratios.

  18. Composition of Polar Stratospheric Clouds from Infrared Spectroscopy

    NASA Technical Reports Server (NTRS)

    Tolbert, M. A.; Anthony, S. E.; Disselkamp, R.; Toon, O. B.; Condon, Estelle P. (Technical Monitor)

    1995-01-01

    Heterogeneous reactions on polar stratospheric clouds (PSCs) have recently been implicated in Arctic and Antarctic ozone destruction. Although the chemistry is well documented, the composition of the clouds remains uncertain. The most common PSCs (type I) are thought to be composed of HNO3/H2O mixtures. Although the exact process is not clear, type I PSCs are believed to nucleate on preexisting stratospheric sulfate aerosols (SSAs) composed of sulfuric acid and water. We are using infrared spectroscopy to study the composition and formation mechanism of type I PSCs. In the laboratory, we have used FTIR spectroscopy to probe the composition and phase of H2SO4/HNO3/H2O aerosols under winter polar stratospheric conditions. We have also used recently measured infrared optical constants for HNO3/H2O mixtures to analyze solar infrared extinction measurements of type I PSCs obtained in September 1987 over Antarctica. The results of these studies will be discussed in the context of current theories for polar stratospheric clouds formation.

  19. Composition of polar stratospheric clouds from infrared spectroscopy

    SciTech Connect

    Tolbert, M.A.; Anthony, S.E.; Disselkamp, R.; Toon, O.B.

    1995-12-31

    Heterogeneous reactions on polar stratospheric clouds (PSCs) have recently been implicated in Arctic and Antarctic ozone destruction. Although the chemistry is well documented, the composition of the clouds remains uncertain. The most common PSCs (type I) are thought to be composed of HNO{sub 3}/H{sub 2}O mixtures. Although the exact process is not clear, type I PSCs are believed to nucleate on preexisting stratospheric sulfate aerosols (SSAs) composed of sulfuric acid and water. We are using infrared spectroscopy to study the composition and formation mechanism of type I PSCs. In the laboratory, we have used FTIR spectroscopy to probe the composition and phase of H{sub 2}SO{sub 4}/HNO{sub 3}/H{sub 2}O aerosols under winter polar stratospheric conditions. We have also used recently measured infrared optical constants for HNO{sub 3}/H{sub 2}O mixtures to analyze solar infrared extinction measurements of type I PSCs obtained in September, 1987 over Antarctica. The results of these studies will be discussed in the context of current theories for polar stratospheric cloud formation.

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

    NASA Astrophysics Data System (ADS)

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

    2008-10-01

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

  1. Chinese vinegar classification via volatiles using long-optical-path infrared spectroscopy and chemometrics.

    PubMed

    Dong, D; Zheng, W; Jiao, L; Lang, Y; Zhao, X

    2016-03-01

    Different brands of Chinese vinegar are similar in appearance, color and aroma, making their discrimination difficult. The compositions and concentrations of the volatiles released from different vinegars vary by raw material and brewing process and thus offer a means to discriminate vinegars. In this study, we enhanced the detection sensitivity of the infrared spectrometer by extending its optical path. We measured the infrared spectra of the volatiles from 5 brands of Chinese vinegar and observed the spectral characteristics corresponding to alcohols, esters, acids, furfural, etc. Different brands of Chinese vinegar had obviously different infrared spectra and could be classified through chemometrics analysis. Furthermore, we established classification models and demonstrated their effectiveness for classifying different brands of vinegar. This study demonstrates that long-optical-path infrared spectroscopy has the ability to discriminate Chinese vinegars with the advantages that it is fast and non-destructive and eliminates the need for sampling. PMID:26471531

  2. Infrared Spectroscopy of Star Formation in Galactic and Extragalactic Regions

    NASA Technical Reports Server (NTRS)

    Smith, Howard A.; Hasan, Hashima (Technical Monitor)

    2004-01-01

    Last year we submitted and had accepted a paper entitled "The Far-Infrared Emission Line and Continuum Spectrum of the Seyfert Galaxy NGC 1068," by Spinoglio, L., Malkan, M., Smith. HA, Gonzalez-Alfonso, E., and Fischer, J. This analysis was based on the SWAS Monte Carlo code modeling of the OH lines in galaxies observed by ISO. Since that meeting last spring considerable effort has been put into improving the Monte Carlo code. A group of European astronomers, including Prof. Eduardo Gonzalez-Alfonso, had been performing Monte Carlo modeling of other molecules seen in ISO galaxies. We used portions of this grant to bring Prof. Gonzalez-Alfonso to Cambridge for an intensive working visit. A second major paper on the ISO IR spectroscopy of galaxies, "The Far Infrared Spectrum of Arp 220," Gonzalez-Alfonso, E., Smith. H., Fischer, J., and Cernicharo, J., is in press. Spitzer science development was the major component of this past year;s research. This program supported the development of five Early Release Objects for Spitzer observations on which Dr. Smith was Principal Investigator or Co-Investigator, and another five proposals for GO time. The early release program is designed to rapidly present to the public and the scientific community some exciting results from Spitzer in the first months of its operation. The Spitzer instrument and science teams submitted proposals for ERO objects, and a competitive selection process narrowed these down to a small group with exciting science and realistic observational parameters. This grant supported Dr. Smith's participation in the ERO process, including developing science goals, identifying key objects for observation, and developing the detailed AOR (observing formulae) to be use by the instruments for mapping, integrating, etc.). During this year Dr. Smith worked on writing up and publishing these early results. The attached bibliography includes six of Dr. Smith's articles. During this past year Dr. Smith also led or

  3. Photoacoustic-based detector for infrared laser spectroscopy

    NASA Astrophysics Data System (ADS)

    Scholz, L.; Palzer, S.

    2016-07-01

    In this contribution, we present an alternative detector technology for use in direct absorption spectroscopy setups. Instead of a semiconductor based detector, we use the photoacoustic effect to gauge the light intensity. To this end, the target gas species is hermetically sealed under excess pressure inside a miniature cell along with a MEMS microphone. Optical access to the cell is provided by a quartz window. The approach is particularly suitable for tunable diode laser spectroscopy in the mid-infrared range, where numerous molecules exhibit large absorption cross sections. Moreover, a frequency standard is integrated into the method since the number density and pressure inside the cell are constant. We demonstrate that the information extracted by our method is at least equivalent to that achieved using a semiconductor-based photon detector. As exemplary and highly relevant target gas, we have performed direct spectroscopy of methane at the R3-line of the 2v3 band at 6046.95 cm-1 using both detector technologies in parallel. The results may be transferred to other infrared-active transitions without loss of generality.

  4. Near Infrared Spectroscopy and Imaging of Star Cluster Mercer 17

    NASA Astrophysics Data System (ADS)

    Moreau, Julie May; Clemens, D.; Jameson, K.; Pavel, M.; Pinnick, A.

    2010-01-01

    Mercer 17 is a recently discovered and as yet unstudied candidate star cluster located in the inner disk of the Milky Way (Mercer et al. 2005 ApJ 635, 560). Follow up studies are necessary to test the validity of proposed star clusters identified by imaging. The majority of well studied star clusters are outer galaxy clusters because of decreased extinction there. Using infrared enables probing into the inner galaxy to larger distances and to younger environments. Determining the basic properties of these newly discovered star cluster candidates, like Mercer 17, provides new insight into their formation. We obtained medium resolution (R=560-780) H- and K-band spectroscopy for eight of the brightest stars using the Mimir near-infrared instrument on the Perkins 1.83m telescope outside Flagstaff, Arizona. In addition to the spectroscopy observations, deep JHK band photometry was obtained for the cluster. Using these imaging and spectroscopic data, we present classified spectra and derived magnitudes of the stars in Mercer 17. Combining color magnitude diagrams and spectroscopy, we estimate basic cluster properties including age, distance, and total mass. Partially funded by an Undergraduate Research Opportunities Program (UROP) Award as a Clare Boothe Luce Summer Undergraduate Research Fellow and NSF grants AST 06-07500 and AST 09-07790

  5. FIRST - The Far-Infrared Spectroscopy of the Troposphere Project

    NASA Astrophysics Data System (ADS)

    Kratz, D. P.; Mlynczak, M. G.; Johnson, D. G.; Bingham, G. P.; Traub, W. A.; Jucks, K.; Hyde, C. R.; Wellard, S.

    2004-12-01

    FIRST, The Far-Infrared Spectroscopy of the Troposphere project is being developed under NASA's Instrument Incubator Program (IIP). The far-infrared encompasses the relatively unobserved portion of the Earth's emission spectrum between 15 and 100 micrometers in wavelength that controls much of the natural greenhouse effect, water vapor feedback, and cirrus radiative forcing. The objective of FIRST is to develop and demonstrate in a space-like environment the technology necessary to measure the far-infrared portion of the Earth's emission spectrum from an orbiting satellite daily and globally. To achieve this, FIRST is developing a high throughput Fourier Transform Spectrometer and broad bandpass beamsplitters. The FIRST instrument is now built and is undergoing radiometric calibration and characterization in thermal vacuum chambers at the Space Dynamics Laboratory in Logan, Utah. We will present an overview of the science afforded by far-infrared observations, a description of the FIRST instrument, and preliminary results from the FIRST radiometric testing program. The FIRST instrument and associated technologies will be demonstrated in a space-like environment from a high-altitude balloon platform in Spring, 2005, from Ft. Sumner, New Mexico.

  6. Infrared Heterodyne Spectroscopy and its Unique Application to Planetary Studies

    NASA Technical Reports Server (NTRS)

    Kostiuk, Theodore

    2009-01-01

    Since the early 1970's the infrared heterodyne technique has evolved into a powerful tool for the study of molecular constituents, temperatures, and dynamics in planetary atmospheres. Its extremely high spectral resolution (Lambda/(Delta)Lambda/>10(exp 6)) and highly accurate frequency measurement (to 1 part in 10(exp 8)) enabled the detection of nonthermal/natural lasing phenomena on Mars and Venus; direct measurements of winds on Venus, Mars, and Titan; study of mid-infrared aurorae on Jupiter; direct measurement of species abundances on Mars (ozone, isotopic CO2), hydrocarbons on Jupiter, Saturn., Neptune, and Titan, and stratospheric composition in the Earth's stratosphere (O3, CIO, N2O, CO2 ....). Fully resolved emission and absorption line shapes measured by this method enabled the unambiguous retrieval of molecular abundances and local temperatures and thermal structure in regions not probed by other techniques. The mesosphere of Mars and thermosphere of Venus are uniquely probed by infrared heterodyne spectroscopy. Results of these studies tested and constrained photochemical and dynamical theoretical models describing the phenomena measured. The infrared heterodyne technique will be described. Highlights in its evolution to today's instrumentation and resultant discoveries will be presented, including work at Goddard Space Flight Center and the University of Koln. Resultant work will include studies supporting NASA and ESA space missions and collaborations between instrumental and theoretical groups.

  7. Astronomical Spectroscopy: Calibration Sources for the Near Infrared

    NASA Astrophysics Data System (ADS)

    Kerber, Florian; Aldenius, Maria; Nave, Gillian; Sansonetti, Craig J.; Ralchenko, Yuri

    2009-05-01

    The European Southern Observatory (ESO) operates a multitude of telescopes and instruments at its La Silla Paranal Observatory in Chile. The most powerful ones are the four 8-m telescopes of the Very Large Telescope (VLT). ESO is currently studying an Extremely Large Telescope (ELT) with a diameter of the primary mirror of 42 m. This telescope will make use of various techniques of adaptive optics (AO) to counter the perturbing effect of Earth's atmosphere. Due to the wavelength dependent performance of AO the European ELT (E-ELT) will be most powerful in the near-infrared (IR) domain. A collaboration of ESO and the US Institute for Standards and Technology (NIST) has successfully established wavelength standards in the emission spectrum of Th-Ar hollow cathode lamps for high resolution spectroscopy. This has been a major advancement for near-IR astronomy, which has traditionally relied on atmospheric features for wavelength calibration. ESO and NIST report on joint efforts to identify and establish the best sources for wavelength calibration for the 2nd generation of VLT instrument and for the E-ELT. To this end we are studying the near-IR spectra of various elements. With the focus of astronomy moving toward IR wavelengths the astronomical community will have a need for a large amount of atomic and molecular data in order to perform the scientific analysis of their data. It will be essential that the long-standing and fruitful collaboration between astrophysics and the atomic and molecular physics community continues in the future.

  8. Evaluation of Phalaenopsis flowering quality using near infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Chen, Suming; Chuang, Yung-Kun; Tsai, Chao-Yin; Chang, Yao-Chien A.; Yang, I.-Chang; Chang, Yung-Huei; Tai, Chu-Chun; Hou, Jiunn-Yan

    2013-05-01

    Carbohydrate contents have been demonstrated as indicators for flowering quality of Phalaenopsis plants. In this study, near infrared reflectance (NIR) spectroscopy was employed for quantitative analysis of carbohydrate contents like fructose, glucose, sucrose, and starch in Phalaenopsis. The modified partial least squares regression (MPLSR) method was adopted for spectra analyses of 176 grown plant samples (88 shoots and 88 roots), over the full wavelength range (FWR, 400 to 2498 nm). For fructose concentrations, the smoothing 1st derivative model can produce the best effect (Rc = 0.961, SEC = 0.210% DW, SEV = 0.324% DW) in the wavelength ranges of 1400-1600, 1800-2000, and 2200-2300 nm. For glucose concentrations, the smoothing 1st derivative model can produce the best effect (Rc = 0.975, SEC = 0.196% DW, SEV = 0.264% DW) in the wavelength range of 1400-1600, 1800-2000, and 2100-2400 nm. For sucrose concentrations, the smoothing 1st derivative model can produce the best effect (Rc = 0.961, SEC = 0.237% DW, SEV = 0.322% DW) in the wavelength range of 1300-1400, 1500-1800, 2000-2100, and 2200-2300 nm. For starch concentrations, the smoothing 1st derivative model can produce the best effect (Rc = 0.873, SEC = 0.697% DW, SEV = 0.774% DW) in the wavelength ranges of 500-700, 1200-1300, 1700-1800, and 2200-2300 nm. This study successfully developed the calibration models for inspecting concentrations of carbohydrates to predict the flowering quality in different cultivation environments of Phalaenopsis. The specific wavelengths can be used to predict the quality of Phalaenopsis flowers and thus to adjust cultivation managements.

  9. [Determination of adulteration in honey using near-infrared spectroscopy].

    PubMed

    Chen, Lan-Zhen; Zhao, Jing; Ye, Zhi-Hua; Zhong, Yan-Ping

    2008-11-01

    The objective of the present research is to study the potential of using Fourier transform near-infrared spectroscopy (FT-NIR) in conjunction with discriminant partial least squares (DPLS) chemometric techniques for the discrimination of honey authenticity. First, seventy one commercial honey samples from Chinese market were analyzed to detect the levels of honey adulteration by stable carbon isotope ratio and the chemical result showed that the samples include unadulterated (n = 27) and adulterated (n = 44) products. The samples were scanned in the spectral region between 4 000 and 11 000 cm(-1) by FT-NIR spectrometer with an optic fiber of 2 mm path-length and an InGaAs detector and then divided randomly five times into two sets, namely calibration sets and validation sets, respectively. Five kinds of mathematic models of honey samples were established for classification of honeys as authentic or adulterated by using DPLS. Different spectra pretreatment methods, spectral range and different principal component factors were selected to optimize the calibration models. The calibration models were successfully validated with exterior cross-validation methods. Through comparison analysis of the results, the overall corrected identification rate of authentic and adulterated honey samples in five calibration models were 91.49%, 94.68%, 92.98%, 93.86% and 94.87%, respectively. The correct classification rate of the validation samples was 93.75%, 89.58%, 89.29%, 92.31% and 86.96% from model one to model five, respectively and 100% of adulterated honey samples were correctly identified and classified in validation models 2, 3 and 4. The results demonstrated that FT-NIR together with DPLS could be used as a rapid and cost-efficient screening tool for discrimination of commercial honey adulteration, and the analytical technique would be significant to Chinese honey quality supervision. PMID:19271491

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

    PubMed

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

    2013-12-01

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

  11. Infrared Spectroscopy on Smoke Produced by Cauterization of Animal Tissue

    PubMed Central

    Gianella, Michele; Sigrist, Markus W.

    2010-01-01

    In view of in vivo surgical smoke studies a difference-frequency-generation (DFG) laser spectrometer (spectral range 2900–3144 cm−1) and a Fourier-transform infrared (FTIR) spectrometer were employed for infrared absorption spectroscopy. The chemical composition of smoke produced in vitro with an electroknife by cauterization of different animal tissues in different atmospheres was investigated. Average concentrations derived are: water vapor (0.87%), methane (20 ppm), ethane (4.8 ppm), ethene (17 ppm), carbon monoxide (190 ppm), nitric oxide (25 ppm), nitrous oxide (40 ppm), ethyne (50 ppm) and hydrogen cyanide (25 ppm). No correlation between smoke composition and the atmosphere or the kind of cauterized tissue was found. PMID:22319267

  12. Detection of organic contamination on surfaces by infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Guyt, Jaco M.; Van Eesbeek, Marc; Van Papendrecht, G.

    2002-09-01

    Organic contamination control at ESA is based on the infrared spectroscopy method described in the PSS-01-705. The method is used to verify the organic contamination levels during integration and thermal vacuum tests. The detection limits are in the 10-8 g/cm2 range or below, depending on the equipment and sampling method. Quantification is performed with common space contaminants, with the possibility to include a new calibration standard when a specific contaminant is occurring more often. Sampling is done with witness sensors of 15 cm2 or infrared transparent windows to verify the cleanliness after specific events. When no witness sensor has been used, solvent compatible surfaces can be analyzed by a solvent wash or by wiping the surface using dry or wetted tissues. Calibration curves with detection limits are presented, with an examples of a contamination event found on a retrieved space hardware.

  13. Infrared Spectroscopy of Halogenated Species for Atmospheric Remote Sensing

    NASA Astrophysics Data System (ADS)

    Harrison, Jeremy J.

    2014-06-01

    Fluorine- and chlorine-containing molecules in the atmosphere are very strong greenhouse gases, meaning that even small amounts of these gases contribute significantly to the radiative forcing of climate. Chlorofluorocarbons (CFCs) and hydrochlorofluorocarbons (HCFCs) are regulated by the 1987 Montreal Protocol because they deplete the ozone layer. Hydrofluorocarbons (HFCs), which do not deplete the ozone layer and are not regulated by the Montreal Protocol, have been introduced as replacements for CFCs and HCFCs. HFCs have global-warming potentials many times greater than carbon dioxide, and are increasing in the atmosphere at a very fast rate. Various satellite instruments monitor many of these molecules by detecting infrared radiation that has passed through the Earth's atmosphere. However, the quantification of their atmospheric abundances crucially requires accurate quantitative infrared spectroscopy. This talk will focus on new and improved laboratory spectroscopic measurements for a number of important halogenated species.

  14. Operando X-ray absorption and infrared fuel cell spectroscopy

    SciTech Connect

    Lewis, Emily A.; Kendrick, Ian; Jia, Qingying; Grice, Corey; Segre, Carlo U.; Smotkin, Eugene S.

    2011-11-17

    A polymer electrolyte fuel cell enables operando X-ray absorption and infrared spectroscopy of the membrane electrode assembly catalytic layer with flowing fuel and air streams at controlled temperature. Time-dependent X-ray absorption near edge structure spectra of the Pt and Ni edge of Pt based catalysts of an air-breathing cathode show that catalyst restructuring, after a potential step, has time constants from minutes to hours. The infrared Stark tuning plots of CO adsorbed on Pt at 100, 200, 300 and 400 mV vs. hydrogen reference electrode were obtained. The Stark tuning plots of CO adsorbed at 400 mV exhibit a precipitous drop in frequency coincident with the adsorption potential. The turn-down potential decreases relative to the adsorption potential and is approximately constant after 300 mV. These Stark tuning characteristics are attributed to potential dependent adsorption site selection by CO and competitive adsorption processes.

  15. Cloud identification in atmospheric trace molecule spectroscopy infrared occultation measurements.

    PubMed

    Kahn, Brian H; Eldering, Annmarie; Irion, Fredrick W; Mills, Franklin P; Sen, Bhaswar; Gunson, Michael R

    2002-05-20

    High-resolution infrared nongas absorption spectra derived from the Atmospheric Trace Molecule Spectroscopy (ATMOS) experiment are analyzed for evidence of the presence of cirrus clouds. Several nonspherical ice extinction models based on realistic size distributions and crystal habits along with a stratospheric sulfate aerosol model are fit to the spectra, and comparisons are made with different model combinations. Nonspherical ice models often fit observed transmission spectra better than a spherical Mie ice model, and some discrimination among nonspherical models is noted. The ATMOS lines of sight for eight occultations are superimposed on coincident geostationary satellite infrared imagery, and brightness temperatures along the lines of sight are compared with retrieved vertical temperature profiles. With these comparisons, studies of two cases of clear sky, three cases of opaque cirrus, and three cases of patchy cirrus are discussed. PMID:12027163

  16. Infrared spectroscopy of mass-selected metal carbonyl cations

    NASA Astrophysics Data System (ADS)

    Ricks, A. M.; Reed, Z. E.; Duncan, M. A.

    2011-04-01

    Metal carbonyl cations of the form M(CO)n+ are produced in a molecular beam by laser vaporization in a pulsed nozzle source. These ions, and their corresponding rare gas atom "tagged" analogs, M(CO)n(RG)m+, are studied with mass-selected infrared photodissociation spectroscopy in the carbonyl stretching region and with density functional theory computations. The number of infrared-active bands, their frequency positions, and their relative intensities provide distinctive patterns allowing determination of the geometries and electronic structures of these complexes. Cobalt penta carbonyl and manganese hexacarbonyl cations are compared to isoelectronic iron pentacarbonyl and chromium hexacarbonyl neutrals. Gold and copper provide examples of "non-classical" carbonyls. Seven-coordinate carbonyls are explored for the vanadium group metal cations (V +, Nb + and Ta +), while uranium cations provide an example of an eight-coordinate carbonyl.

  17. Infrared Imaging and Spectroscopy Beyond the Diffraction Limit

    NASA Astrophysics Data System (ADS)

    Centrone, Andrea

    2015-07-01

    Progress in nanotechnology is enabled by and dependent on the availability of measurement methods with spatial resolution commensurate with nanomaterials' length scales. Chemical imaging techniques, such as scattering scanning near-field optical microscopy (s-SNOM) and photothermal-induced resonance (PTIR), have provided scientists with means of extracting rich chemical and structural information with nanoscale resolution. This review presents some basics of infrared spectroscopy and microscopy, followed by detailed descriptions of s-SNOM and PTIR working principles. Nanoscale spectra are compared with far-field macroscale spectra, which are widely used for chemical identification. Selected examples illustrate either technical aspects of the measurements or applications in materials science. Central to this review is the ability to record nanoscale infrared spectra because, although chemical maps enable immediate visualization, the spectra provide information to interpret the images and characterize the sample. The growing breadth of nanomaterials and biological applications suggest rapid growth for this field.

  18. Analysis of Infrared Astronomical Sources

    NASA Astrophysics Data System (ADS)

    Ivezic, Zeljko

    Many Galactic objects are surrounded by dust which processes their radiation, shifting the spectral energy distribution to infrared wavelengths. Here we present systematic modeling of this phenomenon and analyze the resulting infrared emission for various Galactic objects. A major new result is the recognition that the radiative transfer problem possesses scaling properties. For a given dust chemical composition, the solution depends only on overall optical depth and the functional form of the radial dust distribution. We show that distribution of Galactic sources in the Infrared Astronomical Satellite (IRAS) color -color diagrams indeed can be understood in terms of these parameters. These methods are employed in a detailed analysis of late-type stars which are a subset of Galactic infrared objects. Dynamical structure and infrared emission of winds around these stars are studied in a self-consistent model that couples the equations of motion and radiative transfer. Thanks to its scaling properties, both the dynamics and IR spectrum of the solution are fully characterized by tauF, the flux averaged optical depth of the wind. Five types of dust grains are considered: astronomical silicate, crystalline olivine, graphite, amorphous carbon and SiC, as well as mixtures. Both dynamics and properties of infrared emission are in good agreement with observations, and show that virtually all IRAS point sources located in the relevant regions of the color-color diagrams can be explained as late-type stars. Because of general scaling properties, the angular profiles of surface brightness are essentially determined by overall optical depth and self-similarly scaled by the size of the dust condensation zone. We find that mid-IR is the best wavelength range to directly measure the size of this zone and identify the 15 best candidates for such future observations. We also show that the infrared emission should display time variability because of cyclical changes in overall

  19. Electron spectroscopy analysis

    NASA Technical Reports Server (NTRS)

    Gregory, John C.

    1992-01-01

    The Surface Science Laboratories at the University of Alabama in Huntsville (UAH) are equipped with x-ray photoelectron spectroscopy (XPS or ESCA) and Auger electron spectroscopy (AES) facilities. These techniques provide information from the uppermost atomic layers of a sample, and are thus truly surface sensitive. XPS provides both elemental and chemical state information without restriction on the type of material that can be analyzed. The sample is placed into an ultra high vacuum (UHV) chamber and irradiated with x-rays which cause the ejection of photoelectrons from the sample surface. Since x-rays do not normally cause charging problems or beam damage, XPS is applicable to a wide range of samples including metals, polymers, catalysts, and fibers. AES uses a beam of high energy electrons as a surface probe. Following electronic rearrangements within excited atoms by this probe, Auger electrons characteristic of each element present are emitted from the sample. The main advantage of electron induced AES is that the electron beam can be focused down to a small diameter and localized analysis can be carried out. On the rastering of this beam synchronously with a video display using established scanning electron microscopy techniques, physical images and chemical distribution maps of the surface can be produced. Thus very small features, such as electronic circuit elements or corrosion pits in metals, can be investigated. Facilities are available on both XPS and AES instruments for depth-profiling of materials, using a beam of argon ions to sputter away consecutive layers of material to reveal sub-surface (and even semi-bulk) analyses.

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

    NASA Astrophysics Data System (ADS)

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

    2006-05-01

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

  1. Structural analysis of the PsbQ protein of photosystem II by Fourier transform infrared and circular dichroic spectroscopy and by bioinformatic methods.

    PubMed

    Balsera, Mónica; Arellano, Juan B; Gutiérrez, José R; Heredia, Pedro; Revuelta, José L; De Las Rivas, Javier

    2003-02-01

    The structure of PsbQ, one of the three main extrinsic proteins associated with the oxygen-evolving complex (OEC) of higher plants and green algae, is examined by Fourier transform infrared (FTIR) and circular dichroic (CD) spectroscopy and by computational structural prediction methods. This protein, together with two other lumenally bound extrinsic proteins, PsbO and PsbP, is essential for the stability and full activity of the OEC in plants. The FTIR spectra obtained in both H(2)O and D(2)O suggest a mainly alpha-helix structure on the basis of the relative areas of the constituents of the amide I and I' bands. The FTIR quantitative analyses indicate that PsbQ contains about 53% alpha-helix, 7% turns, 14% nonordered structure, and 24% beta-strand plus other beta-type extended structures. CD analyses indicate that PsbQ is a mainly alpha-helix protein (about 64%), presenting a small percentage assigned to beta-strand ( approximately 7%) and a larger amount assigned to turns and nonregular structures ( approximately 29%). Independent of the spectroscopic analyses, computational methods for protein structure prediction of PsbQ were utilized. First, a multiple alignment of 12 sequences of PsbQ was obtained after an extensive search in the public databases for protein and EST sequences. Based on this alignment, computational prediction of the secondary structure and the solvent accessibility suggest the presence of two different structural domains in PsbQ: a major C-terminal domain containing four alpha-helices and a minor N-terminal domain with a poorly defined secondary structure enriched in proline and glycine residues. The search for PsbQ analogues by fold recognition methods, not based on the secondary structure, also indicates that PsbQ is a four alpha-helix protein, most probably folding as an up-down bundle. The results obtained by both the spectroscopic and computational methods are in agreement, all indicating that PsbQ is mainly an alpha protein, and show

  2. Innovative uses of near-infrared spectroscopy in food processing.

    PubMed

    Bock, J E; Connelly, R K

    2008-09-01

    Near-infrared spectroscopy (NIRS) has experienced widespread use as an analytical tool in the last 3 decades. Researchers today are exploring ways of applying NIRS that expand beyond compositional analyses into process control. Processes such as meat tenderness evaluation, curd cutting, and dough mixing have traditionally been controlled by highly skilled master craftsmen; new NIRS research applications are demonstrating that these complex processes can be monitored and controlled in situ to produce consistent, high quality end products with online NIRS technology. Additionally, researchers also now have the potential ability to develop new nondestructive spectroscopic techniques to probe the underlying molecular evolution of these products during processing. PMID:18803725

  3. Infrared spectroscopy and hydrogen isotope geochemistry of hydrous silicate glasses

    SciTech Connect

    Epstein, S.; Stolper, E.

    1992-01-01

    The focus of this project is the combined appication of infrared spectroscopy and stable isotope geochemistry to the study of hydrogen-bearing species dissolved in silicate melts and glasses. We are conducting laboratory experiments aimed at determining the fractionation of D and H between melt species (OH and H{sub 2}O) and hydrous vapor and the diffusivities of these species in glasses and melts. Knowledge of these parameters is critical to understanding the behavior of hydrogen isotopes during igneous processes and hydrothermal processes. These results also could be valuable in application of glass technology to development of nuclear waste disposal strategies.

  4. Raman and infrared reflection spectroscopy in black phosphorus

    NASA Astrophysics Data System (ADS)

    Sugai, S.; Shirotani, I.

    1985-03-01

    The symmetry and energies of all optically active phonon modes in black phosphorous are determined by polarized Raman scattering and infrared reflection spectroscopy at room temperature. The obtained energies are; 365 and 470 cm -1 for A g modes, 197 for B lg, 442 for B 2g, 223 and 440 for B 3g, 136 (TO) and 138 (LO) for B lu, and 468 (TO) and 470 (LO) for B 2u, respectively. The small TO-LO splitting is related to the charge transfer between phosphorus atoms induced by the atomic displacement.

  5. Far-infrared terahertz time-domain spectroscopy of flames.

    PubMed

    Cheville, R A; Grischkowsky, D

    1995-08-01

    We present what is to our knowledge the first comprehensive far-infrared absorption measurement of flames. These measurements, covering the region of 7-88 wave numbers (0.2-2.65 THz) are only now made possible by the technique of terahertz time-domain spectroscopy. We observe a large number of absorption lines-including those of water, CH, and NH(3)-in a stationary, premixed, propane-air flame. The absorption strength permits the determination of species concentration along the beam path. The f lame temperature is determined by comparison of the relative strengths of the water vapor lines. PMID:19862111

  6. Band Structure Asymmetry of Bilayer Graphene Revealed by Infrared Spectroscopy

    SciTech Connect

    Li, Z.Q.; Henriksen, E.A.; Jiang, Z.; Hao, Zhao; Martin, Michael C.; Kim, P.; Stormer, H.L.; Basov, Dimitri N.

    2008-12-10

    We report on infrared spectroscopy of bilayer graphene integrated in gated structures. We observe a significant asymmetry in the optical conductivity upon electrostatic doping of electrons and holes. We show that this finding arises from a marked asymmetry between the valence and conduction bands, which is mainly due to the inequivalence of the two sublattices within the graphene layer and the next-nearest-neighbor interlayer coupling. From the conductivity data, the energy difference of the two sublattices and the interlayer coupling energy are directly determined.

  7. Note: Wearable near-infrared spectroscopy imager for haired region

    NASA Astrophysics Data System (ADS)

    Kiguchi, M.; Atsumori, H.; Fukasaku, I.; Kumagai, Y.; Funane, T.; Maki, A.; Kasai, Y.; Ninomiya, A.

    2012-05-01

    A wearable optical topography system was developed that is based on near-infrared spectroscopy (NIRS) for observing brain activity noninvasively including in regions covered by hair. An avalanche photo diode, high voltage dc-dc converter, and preamplifier were placed in an electrically shielded case to be safely mounted on the head. Rubber teeth and a glass rod were prepared to clear away hair and reach the scalp. These devices realized for the first time a wearable NIRS imager for any region of the cortex. The activity in the motor cortex during finger tapping was successfully observed.

  8. Fingerprints of polycyclic aromatic hydrocarbons (PAHs) in infrared absorption spectroscopy.

    PubMed

    Tommasini, Matteo; Lucotti, Andrea; Alfè, Michela; Ciajolo, Anna; Zerbi, Giuseppe

    2016-01-01

    We have analyzed a set of 51 PAHs whose structures have been hypothesized from mass spectrometry data collected on samples extracted from carbon particles of combustion origin. We have obtained relationships between infrared absorption signals in the fingerprint region (mid-IR) and the chemical structures of PAHs, thus proving the potential of IR spectroscopy for the characterization of the molecular structure of aromatic combustion products. The results obtained here for the spectroscopic characterization of PAHs can be also of interest in Materials Science and Astrophysics. PMID:26208268

  9. Trace water determination in gases by infrared spectroscopy

    SciTech Connect

    Stallard, B.R.; Espinoza, L.H.; Niemczyk, T.M.

    1995-05-01

    Water determination in semiconductor process gases is desirable in order to extend the life of gas delivery systems and improve wafer yields. The authors review their work in applying Fourier transform infrared spectroscopy to this problem, where a 10 ppb detection limit has been demonstrated for water in N{sub 2}, HCl, and HBr. The potential for optical determination of other contaminants in these gases is discussed. Also, alternative optical spectroscopic approaches are briefly described. Finally, they discuss methods for dealing with interference arising from water in the instrument beam path, yet outside the sample cell.

  10. Fingerprints of polycyclic aromatic hydrocarbons (PAHs) in infrared absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Tommasini, Matteo; Lucotti, Andrea; Alfè, Michela; Ciajolo, Anna; Zerbi, Giuseppe

    2016-01-01

    We have analyzed a set of 51 PAHs whose structures have been hypothesized from mass spectrometry data collected on samples extracted from carbon particles of combustion origin. We have obtained relationships between infrared absorption signals in the fingerprint region (mid-IR) and the chemical structures of PAHs, thus proving the potential of IR spectroscopy for the characterization of the molecular structure of aromatic combustion products. The results obtained here for the spectroscopic characterization of PAHs can be also of interest in Materials Science and Astrophysics.

  11. Unresolved Instrumentation Problems Following Clinical Trials Using Near Infrared Spectroscopy

    NASA Astrophysics Data System (ADS)

    Macnab, Andrew J.; Gagnon, Roy E.; Gagnon, Faith A.

    1998-10-01

    Near infrared spectroscopy (NIRS) clinical trials conducted over a seven year period have identified instrument engineering problems related to fiber optic failure, electromagnetic interference, chromophore algorithms, and computational software. These problems have caused confusion amongst clinicians at the bedside, rejection of large volumes of data, repeated reanalysis of data, and a significant diversion of project resources away from clinical studies and into engineering solutions. This article summarizes previously published studies and presents new data which, together, emphasize the need for improvements in NIRS technology. Instrument designers need to be aware of the need for these improvements if NIRS is to serve clinicians better during research designed to rationally define clinical management protocols.

  12. THESIS: the terrestrial habitable-zone exoplanet spectroscopy infrared spacecraft

    NASA Astrophysics Data System (ADS)

    Swain, Mark R.; Vasisht, Gautam; Henning, Thomas; Tinetti, Giovanna; Beaulieu, Jean-Phillippe

    2010-07-01

    THESIS, the Transiting Habitable-zone Exoplanet Spectroscopy Infrared Spacecraft, is a concept for a medium/Probe class exoplanet mission. Building on the recent Spitzer successes in exoplanet characterization, THESIS would extend these types of measurements to super-Earth-like planets. A strength of the THESIS concept is simplicity, low technical risk, and modest cost. The mission concept has the potential to dramatically advance our understanding of conditions on extrasolar worlds and could serve as a stepping stone to more ambitious future missions. We envision this mission as a joint US-European effort with science objectives that resonate with both the traditional astronomy and planetary science communities.

  13. Transient Two-Dimensional Infrared Spectroscopy in a Vibrational Ladder.

    PubMed

    Kemlin, Vincent; Bonvalet, Adeline; Daniault, Louis; Joffre, Manuel

    2016-09-01

    We report on transient 2D Fourier transform infrared spectroscopy (2DIR) after vibrational ladder climbing induced in the CO-moiety longitudinal stretch of carboxyhemoglobin. The population distribution, spreading up to seven vibrational levels, results in a nonequilibrium 2DIR spectrum evidencing a large number of peaks that can be easily attributed to individual transitions thanks to the anharmonicity of the vibrational potential. We discuss the physical origin of the observed peaks as well as the qualitative behavior of the subsequent dynamics governed by population relaxation in the vibrational ladder. PMID:27508408

  14. Infrared Spectroscopy of Star Formation in Galactic and Extragalactic Regions

    NASA Technical Reports Server (NTRS)

    Frogel, Jay (Technical Monitor); Smith, Howard A.

    2004-01-01

    In this program we proposed to perform a series of spectroscopic studies, including data analysis and modeling, of star formation regions using an ensemble of archival space-based data from the Infrared Space Observatory's Long Wavelength Spectrometer and Short Wavelength Spectrometer, and to take advantage of other spectroscopic databases including the first results from SIRTF. Our empha- sis has been on star formation in external, bright IR galaxies, but other areas of research have in- cluded young, low or high mass pre-main sequence stars in star formation regions, and the galactic center. The OH lines in the far infrared were proposed as one key focus of this inquiry because the Principal Investigator (H. Smith) had a full set of OH IR lines from IS0 observations. It was planned that during the proposed 2-1/2 year timeframe of the proposal other data (including perhaps from SIRTF) would become available, and we intended to be responsive to these and other such spec- troscopic data sets. Three papers are included:The Infrared Lines of OH: Diagnostics of Molecular Cloud Conditions in Infrared Bright Galaxies; The Far-Infrared Spectrum of Arp 220; andThe Far-Infrared Emission Line and Continuum Spectrum of the Seyfert Galaxy NGC 1068.

  15. High-resolution subtyping of Staphylococcus aureus strains by means of Fourier-transform infrared spectroscopy.

    PubMed

    Johler, Sophia; Stephan, Roger; Althaus, Denise; Ehling-Schulz, Monika; Grunert, Tom

    2016-05-01

    Staphylococcus aureus causes a variety of serious illnesses in humans and animals. Subtyping of S. aureus isolates plays a crucial role in epidemiological investigations. Metabolic fingerprinting by Fourier-transform infrared (FTIR) spectroscopy is commonly used to identify microbes at species as well as subspecies level. In this study, we aimed to assess the suitability of FTIR spectroscopy as a tool for S. aureus subtyping. To this end, we compared the subtyping performance of FTIR spectroscopy to other subtyping methods such as pulsed field gel electrophoresis (PFGE) and spa typing in a blinded experimental setup and investigated the ability of FTIR spectroscopy for identifying S. aureus clonal complexes (CC). A total of 70 S. aureus strains from human, animal, and food sources were selected, for which clonal complexes and a unique virulence and resistance gene pattern had been determined by DNA microarray analysis. FTIR spectral analysis resulted in high discriminatory power similar as obtained by spa typing and PFGE. High directional concordance was found between FTIR spectroscopy based subtypes and capsular polysaccharide expression detected by FTIR spectroscopy and the cap specific locus, reflecting strain specific expression of capsular polysaccharides and/or other surface glycopolymers, such as wall teichoic acid, peptidoglycane, and lipoteichoic acid. Supervised chemometrics showed only limited possibilities for differentiation of S. aureus CC by FTIR spectroscopy with the exception of CC45 and CC705. In conclusion, FTIR spectroscopy represents a valuable tool for S. aureus subtyping, which complements current molecular and proteomic strain typing. PMID:27021524

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

    SciTech Connect

    El Khoury, Youssef; Van Wilderen, Luuk J. G. W.; Vogt, Tim; Winter, Ernst; Bredenbeck, Jens E-mail: bredenbeck@biophysik.uni-frankfurt.de

    2015-08-15

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

  17. 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.

  18. Infrared and optical spectroscopy study of UHMWPE polymers

    NASA Astrophysics Data System (ADS)

    Wolf, M. S.; Morvan, J. N.; Dordevic, S. V.; Stojilovic, N.

    2009-03-01

    Ultra-High Molecular Weight Polyethylene (UHMWPE) is very often the material of choice for the bearing surfaces of most hip and knee implants primarily due to its low friction combined with good toughness and abrasion resistance. We investigate optical properties of biomedical-grade UHMWPE GUR 1020 powders and sheets using infrared and UV-vis spectroscopy and compare results with those from industrial grade samples. In addition, we use X-ray diffraction spectroscopy to monitor the changes in crystal structure of these polymers as a function of temperature. Finally, we deliberately oxidize and subsequently characterize these materials since the oxidation of UHMWPE bio- implants is believed to be responsible for their failure in vivo.

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

    PubMed

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

    2015-08-01

    A spectroelectrochemical cell has been designed to combine electrochemistry and ultrafast two-dimensional infrared (2D-IR) spectroscopy, which is a powerful tool to extract structure and dynamics information on the femtosecond to picosecond time scale. Our design is based on a gold mirror with the dual role of performing electrochemistry and reflecting IR light. To provide the high optical surface quality required for laser spectroscopy, the gold surface is made by electron beam evaporation on a glass substrate. Electrochemical cycling facilitates in situ collection of ultrafast dynamics of redox-active molecules by means of 2D-IR. The IR beams are operated in reflection mode so that they travel twice through the sample, i.e., the signal size is doubled. This methodology is optimal for small sample volumes and successfully tested with the ferricyanide/ferrocyanide redox system of which the corresponding electrochemically induced 2D-IR difference spectrum is reported. PMID:26329169

  20. Gastric cancer differentiation using Fourier transform near-infrared spectroscopy with unsupervised pattern recognition

    NASA Astrophysics Data System (ADS)

    Yi, Wei-song; Cui, Dian-sheng; Li, Zhi; Wu, Lan-lan; Shen, Ai-guo; Hu, Ji-ming

    2013-01-01

    The manuscript has investigated the application of near-infrared (NIR) spectroscopy for differentiation gastric cancer. The 90 spectra from cancerous and normal tissues were collected from a total of 30 surgical specimens using Fourier transform near-infrared spectroscopy (FT-NIR) equipped with a fiber-optic probe. Major spectral differences were observed in the CH-stretching second overtone (9000-7000 cm-1), CH-stretching first overtone (6000-5200 cm-1), and CH-stretching combination (4500-4000 cm-1) regions. By use of unsupervised pattern recognition, such as principal component analysis (PCA) and cluster analysis (CA), all spectra were classified into cancerous and normal tissue groups with accuracy up to 81.1%. The sensitivity and specificity was 100% and 68.2%, respectively. These present results indicate that CH-stretching first, combination band and second overtone regions can serve as diagnostic markers for gastric cancer.

  1. Rapid metabolic discrimination and prediction of dioscin content from African yam tubers using Fourier transform-infrared spectroscopy combined with multivariate analysis.

    PubMed

    Kwon, Yong-Kook; Jie, Eun Yee; Sartie, Alieu; Kim, Dong Jin; Liu, Jang Ryol; Min, Byung Whan; Kim, Suk Weon

    2015-01-01

    To determine whether or not FT-IR spectroscopy could be used for taxonomic and metabolic discrimination of African yam lines, tuber samples from African and Asian yam species were subjected to FT-IR. Most remarkable spectral differences between African and Asian yams were found in the 1750-1700 cm(-1) region, polysaccharide (1200-900 cm(-1)) and protein/amide I and II (1700-1500 cm(-1)) regions of FT-IR spectra. A hierarchical dendrogram based on partial least square-discriminant analysis (PLS-DA) of FT-IR data from 7 African yam species show phylogenetic relationship. In addition, the content of dioscin, a steroidal saponin found in yam tuber, was predicted using a PLS regression model with regression coefficient R(2)=0.7208 indicated that prediction model had average accuracy. Thus, considering these results we suggest that FT-IR combined with multivariate analysis could be applied as a novel tool for metabolic evaluation and high-throughput screening of African yam lines with higher content of dioscin. PMID:25053072

  2. Rapid analysis of taurine in energy drinks using amino acid analyzer and Fourier transform infrared (FTIR) spectroscopy as basis for toxicological evaluation.

    PubMed

    Triebel, S; Sproll, C; Reusch, H; Godelmann, R; Lachenmeier, D W

    2007-09-01

    So-called energy drinks with very high amounts of taurine (up to 4000 mg/l are usually granted by certificates of exemption) are increasingly offered on the market. To control the currently valid maximum limits of taurine in energy drinks, a simple and rapid analytical method is required to use it routinely in food monitoring. In this article, we describe a fast and efficient analytical method (FTIR-spectroscopy) that is able to reliably characterize and quantify taurine in energy drinks. The determination of taurine in energy drinks by FTIR was compared with amino acid analyzer (ion chromatography with ninhydrin-postcolumn derivatization). During analysis of 80 energy drinks, a median concentration of 3180 mg/l was found in alcohol-free products, 314 mg/l in energy drinks with spirits, 151 mg/l in beer-containing drinks and 305 mg/l in beverages with wine. Risk analysis of these products is difficult due to the lack of valid toxicological information about taurine and its interferences with other ingredients of energy drinks (for example caffeine and alcohol). So far, the high taurine concentrations of energy drinks in comparison to the rest of the diet are scientifically doubtful, as the advertised physiological effects and the value of supplemented taurine are unproven. PMID:17051421

  3. Determination of plant silicon content with near infrared reflectance spectroscopy

    PubMed Central

    Smis, Adriaan; Ancin Murguzur, Francisco Javier; Struyf, Eric; Soininen, Eeva M.; Herranz Jusdado, Juan G.; Meire, Patrick; Bråthen, Kari Anne

    2014-01-01

    Silicon (Si) is one of the most common elements in the earth bedrock, and its continental cycle is strongly biologically controlled. Yet, research on the biogeochemical cycle of Si in ecosystems is hampered by the time and cost associated with the currently used chemical analysis methods. Here, we assessed the suitability of Near Infrared Reflectance Spectroscopy (NIRS) for measuring Si content in plant tissues. NIR spectra depend on the characteristics of the present bonds between H and N, C and O, which can be calibrated against concentrations of various compounds. Because Si in plants always occurs as hydrated condensates of orthosilicic acid (Si(OH)4), linked to organic biomolecules, we hypothesized that NIRS is suitable for measuring Si content in plants across a range of plant species. We based our testing on 442 samples of 29 plant species belonging to a range of growth forms. We calibrated the NIRS method against a well-established plant Si analysis method by using partial least-squares regression. Si concentrations ranged from detection limit (0.24 ppmSi) to 7.8% Si on dry weight and were well predicted by NIRS. The model fit with validation data was good across all plant species (n = 141, R2 = 0.90, RMSEP = 0.24), but improved when only graminoids were modeled (n = 66, R2 = 0.95, RMSEP = 0.10). A species specific model for the grass Deschampsia cespitosa showed even slightly better results than the model for all graminoids (n = 16, R2 = 0.93, RMSEP = 0.015). We show for the first time that NIRS is applicable for determining plant Si concentration across a range of plant species and growth forms, and represents a time- and cost-effective alternative to the chemical Si analysis methods. As NIRS can be applied concurrently to a range of plant organic constituents, it opens up unprecedented research possibilities for studying interrelations between Si and other plant compounds in vegetation, and for addressing the role of Si in ecosystems across a range of Si

  4. Gasoline classification using near infrared (NIR) spectroscopy data: comparison of multivariate techniques.

    PubMed

    Balabin, Roman M; Safieva, Ravilya Z; Lomakina, Ekaterina I

    2010-06-25

    Near infrared (NIR) spectroscopy is a non-destructive (vibrational spectroscopy based) measurement technique for many multicomponent chemical systems, including products of petroleum (crude oil) refining and petrochemicals, food products (tea, fruits, e.g., apples, milk, wine, spirits, meat, bread, cheese, etc.), pharmaceuticals (drugs, tablets, bioreactor monitoring, etc.), and combustion products. In this paper we have compared the abilities of nine different multivariate classification methods: linear discriminant analysis (LDA), quadratic discriminant analysis (QDA), regularized discriminant analysis (RDA), soft independent modeling of class analogy (SIMCA), partial least squares (PLS) classification, K-nearest neighbor (KNN), support vector machines (SVM), probabilistic neural network (PNN), and multilayer perceptron (ANN-MLP) - for gasoline classification. Three sets of near infrared (NIR) spectra (450, 415, and 345 spectra) were used for classification of gasolines into 3, 6, and 3 classes, respectively, according to their source (refinery or process) and type. The 14,000-8000 cm(-1) NIR spectral region was chosen. In all cases NIR spectroscopy was found to be effective for gasoline classification purposes, when compared with nuclear magnetic resonance (NMR) spectroscopy or gas chromatography (GC). KNN, SVM, and PNN techniques for classification were found to be among the most effective ones. Artificial neural network (ANN-MLP) approach based on principal component analysis (PCA), which was believed to be efficient, has shown much worse results. We hope that the results obtained in this study will help both further chemometric (multivariate data analysis) investigations and investigations in the sphere of applied vibrational (infrared/IR, near-IR, and Raman) spectroscopy of sophisticated multicomponent systems. PMID:20541639

  5. Near-infrared photon time-of-flight spectroscopy of turbid materials up to 1400 nm.

    PubMed

    Svensson, Tomas; Alerstam, Erik; Khoptyar, Dmitry; Johansson, Jonas; Folestad, Staffan; Andersson-Engels, Stefan

    2009-06-01

    Photon time-of-flight spectroscopy (PTOFS) is a powerful tool for analysis of turbid materials. We have constructed a time-of-flight spectrometer based on a supercontinuum fiber laser, acousto-optical tunable filtering, and an InP/InGaAsP microchannel plate photomultiplier tube. The system is capable of performing PTOFS up to 1400 nm, and thus covers an important region for vibrational spectroscopy of solid samples. The development significantly increases the applicability of PTOFS for analysis of chemical content and physical properties of turbid media. The great value of the proposed approach is illustrated by revealing the distinct absorption features of turbid epoxy resin. Promising future applications of the approach are discussed, including quantitative assessment of pharmaceuticals, powder analysis, and calibration-free near-infrared spectroscopy. PMID:19566194

  6. Mössbauer and infrared spectroscopy as a diagnostic tool for the characterization of ferric tannates

    NASA Astrophysics Data System (ADS)

    Jaén, Juan A.; Navarro, César

    2009-07-01

    Fourier transform infrared spectroscopy and Mössbauer spectroscopy are use for the characterization and qualitative analysis of hydrolysable and condensed tannates. The two classes of tannates may be differentiated from the characteristic IR pattern. Mössbauer proof that a mixture of mono- and bis-type ferric tannate complexes, and an iron(II)-tannin complex are obtained from the interaction of hydrolysable tannins (tannic acid and chestnut tannin) and condensed tannins (mimosa and quebracho) with a ferric nitrate solution. At pH 7, a partially hydrolyzed ferric tannate complex was also obtained.

  7. Identification of Trueperella pyogenes isolated from bovine mastitis by Fourier transform infrared spectroscopy.

    PubMed

    Nagib, Samy; Rau, Jörg; Sammra, Osama; Lämmler, Christoph; Schlez, Karen; Zschöck, Michael; Prenger-Berninghoff, Ellen; Klein, Guenter; Abdulmawjood, Amir

    2014-01-01

    The present study was designed to investigate the potential of Fourier transform infrared (FT-IR) spectroscopy to identify Trueperella (T.) pyogenes isolated from bovine clinical mastitis. FT-IR spectroscopy was applied to 57 isolates obtained from 55 cows in a period from 2009 to 2012. Prior to FT-IR spectroscopy these isolates were identified by phenotypic and genotypic properties, also including the determination of seven potential virulence factor encoding genes. The FT-IR analysis revealed a reliable identification of all 57 isolates as T. pyogenes and a clear separation of this species from the other species of genus Trueperella and from species of genus Arcanobacterium and Actinomyces. The results showed that all 57 isolates were assigned to the correct species indicating that FT-IR spectroscopy could also be efficiently used for identification of this bacterial pathogen. PMID:25133407

  8. Identification of Trueperella pyogenes Isolated from Bovine Mastitis by Fourier Transform Infrared Spectroscopy

    PubMed Central

    Nagib, Samy; Rau, Jörg; Sammra, Osama; Lämmler, Christoph; Schlez, Karen; Zschöck, Michael; Prenger-Berninghoff, Ellen; Klein, Guenter; Abdulmawjood, Amir

    2014-01-01

    The present study was designed to investigate the potential of Fourier transform infrared (FT-IR) spectroscopy to identify Trueperella (T.) pyogenes isolated from bovine clinical mastitis. FT-IR spectroscopy was applied to 57 isolates obtained from 55 cows in a period from 2009 to 2012. Prior to FT-IR spectroscopy these isolates were identified by phenotypic and genotypic properties, also including the determination of seven potential virulence factor encoding genes. The FT-IR analysis revealed a reliable identification of all 57 isolates as T. pyogenes and a clear separation of this species from the other species of genus Trueperella and from species of genus Arcanobacterium and Actinomyces. The results showed that all 57 isolates were assigned to the correct species indicating that FT-IR spectroscopy could also be efficiently used for identification of this bacterial pathogen. PMID:25133407

  9. Understanding ion association states and molecular dynamics using infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Masser, Hanqing

    A molecular level understanding of the ion transport mechanism within polymer electrolytes is crucial to the further development for advanced energy storage applications. This can be achieved by the identification and quantitative measurement of different ion species in the system and further relating them to the ion conductivity. In the first part of this thesis, research is presented towards understanding the ion association states (free ions, ion pairs and ion aggregates) in ionomer systems, and the correlation of ion association states, ion conduction, polymer dynamics, and morphology. Ion conductivity in ionomers can be improved by lowering glass transition temperature, increasing polymer ion solvation ability, and adjusting ionomer structural variables such as ion content, cation type and side chain structure. These effects are studied in three ionomer systems respectively, using a combination of characterization methods. Fourier Transform Infrared Spectroscopy (FTIR) identifies and quantifies the ion association states. Dielectric Spectroscopy (DRS) characterizes ion conductivity and polymer and ion dynamics. X-ray scattering reveals changes in morphology. The influence of a cation solvating plasticizer on a polyester ionomer is systematically investigated with respect to ion association states, ion and polymer dynamics and morphology. A decrease in the number ratio of ion aggregates with increased plasticizer content and a slight increase at elevated temperature are observed in FTIR. Similar results are also detected by X-ray scattering. As determined from dielectric spectroscopy, ion conductivity increases with plasticizer content, in accordance with the decrease in glass transition temperature. Research on copolymer of poly(ethylene oxide) (PEO) and poly(tetramethylene oxide) (PTMO) based ionomers further develops an understanding of the trade-off between ion solvation and segmental dynamics. Upon the incorporation of PTMO, the majority of the PTMO

  10. INFRARED SPECTROSCOPY OF INTERMEDIATE-MASS YOUNG STELLAR OBJECTS

    SciTech Connect

    Pitann, Jan; Bouwman, Jeroen; Krause, Oliver; Henning, Thomas; Hennemann, Martin

    2011-12-10

    In this paper, we present Spitzer Infrared Spectrograph spectroscopy for 14 intermediate-mass young stellar objects (YSOs). We use Spitzer spectroscopy to investigate the physical properties of these sources and their environments. Our sample can be divided into two types of objects: young isolated, embedded objects with spectra that are dominated by ice and silicate absorption bands, and more evolved objects that are dominated by extended emission from polycyclic aromatic hydrocarbons (PAHs) and pure H{sub 2} rotational lines. We are able to constrain the illuminating FUV fields by classifying the PAH bands below 9 {mu}m. For most of the sources we are able to detect several atomic fine structure lines. In particular, the [Ne II] line appearing in two regions could originate from unresolved photodissociation regions or J-shocks. We relate the identified spectral features to observations obtained from NIR through submillimeter imaging. The spatial extent of several H{sub 2} and PAH bands is matched with morphologies identified in previous Infrared Array Camera observations. This also allows us to distinguish between the different H{sub 2} excitation mechanisms. In addition, we calculate the optical extinction from the silicate bands and use this to constrain the spectral energy distribution fit, allowing us to estimate the masses of these YSOs.

  11. 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.

  12. Infrared molecular binding spectroscopy realized in sorbent coated microfabricated devices

    NASA Astrophysics Data System (ADS)

    McGill, R. Andrew; Stievater, Todd H.; Pruessner, Marcel W.; Holmstrom, Scott A.; Nierenberg, Kerry; McGill, Rachel; Nguyen, Viet; Park, Doewon; Kendziora, Christopher; Furstenberg, Robert

    2014-05-01

    Sorbent materials are utilized in a range of analytical applications including coatings for preconcentrator devices, chromatography stationary phases, and as thin film transducer coatings used to concentrate analyte molecules of interest for detection. In this work we emphasize the use of sorbent materials to target absorption of analyte vapors and examine their molecular interaction with the sorbent by optically probing it with infrared (IR) light. The complex spectral changes which may occur during molecular binding of specific vapors to target sites in a sorbent can significantly aid in analyte detection. In this work a custom hydrogen-bond (HB) acidic polymer, HCSFA2, was used as the sorbent. HCSFA2 exhibits a high affinity for hazardous vapors with hydrogen-bond (HB) basic properties such as the G-nerve agents. Using bench top ATR-FTIR spectroscopy the HFIP hydroxyl stretching frequency has been observed in the mid wave infrared (MWIR) to shift by up to 700 wavenumbers when exposed to a strong HB base. The amount of shift is related to the HB basicity of the vapor. In addition, the large analyte polymer-gas partition coefficients sufficiently concentrate the analyte in the sorbent coating to allow spectral features of the analyte to be observed in the MWIR and long wave infrared (LWIR) while it is sorbed to HCSFA2. These spectral changes, induced by analyte-sorbent molecular binding, provide a rich signal feature space to consider selective detection of a wide range of chemical species as single components or complex mixtures. In addition, we demonstrate an HCSFA2 coated microbridge structure and micromechanical photothermal spectroscopy to monitor spectral changes when a vapor sorbs to HCSFA2. Example ATR-FTIR and microbridge spectra with exposures to dimethylmethylphosphonate (DMMP - G nerve agent simulant) and other vapors are compared. In a generic form we illustrate the concept of this work in Figure 1. The results of this work provide the potential to

  13. Infrared Spectroscopy of Star Formation in Galactic and Extragalactic Regions

    NASA Technical Reports Server (NTRS)

    Smith, Howard A.; Hasan, Hashima (Technical Monitor)

    2002-01-01

    This report details work done in a project involving spectroscopic studies, including data analysis and modeling, of star-formation regions using an ensemble of archival space-based data including some from the Infrared Space Observatory's Long Wavelength Spectrometer and Short Wavelength Spectrometer, and other spectroscopic databases. We will include four kinds of regions: (1) disks around more evolved objects; (2) young, low or high mass pre-main sequence stars in star-formation regions; (3) star formation in external, bright IR (infrared) galaxies; and (4) the galactic center. During this period, work proceeded fully on track and on time. Details on workshops and conferences attended and research results are presented. A preprint article entitled 'The Far Infrared Lines of OH as Molecular Cloud Diagnostics' is included as an appendix.

  14. Atomic force microscope infrared spectroscopy of griseofulvin nanocrystals

    PubMed Central

    Harrison, A. J.; Bilgili, E. A.; Beaudoin, S. P.

    2013-01-01

    The goal of this work was to evaluate the ability of photothermal induced resonance (PTIR) to measure the local infrared absorption spectra of crystalline organic drug nanoparticles embedded within solid matrices. Herein, the first reports of the chemical characterization of sub-100 nm organic crystals are described; infrared spectra of 90 nm griseofulvin particles were obtained, confirming the chemical resolution of PTIR beyond the diffraction limit. Additionally, particle size distributions via dynamic light scattering and PTIR image analysis were found to be similar, suggesting that the PTIR measurements are not significantly affected by inhomogeneous infrared absorptivity of this system. Thus as medical applications increasingly emphasize localized drug delivery via micro/nano-engineered structures, PTIR can be used to unambiguously chemically characterize drug formulations at these length scales. PMID:24171582

  15. Atomic force microscope infrared spectroscopy of griseofulvin nanocrystals.

    PubMed

    Harrison, Aaron J; Bilgili, Ecevit A; Beaudoin, Stephen P; Taylor, Lynne S

    2013-12-01

    The goal of this work was to evaluate the ability of photothermal-induced resonance (PTIR) to measure the local infrared absorption spectra of crystalline organic drug nanoparticles embedded within solid matrices. Herein, the first reports of the chemical characterization of sub-100 nm organic crystals are described; infrared spectra of 90 nm griseofulvin particles were obtained, confirming the chemical resolution of PTIR beyond the diffraction limit. Additionally, particle size distributions via dynamic light scattering and PTIR image analysis were found to be similar, suggesting that the PTIR measurements are not significantly affected by inhomogeneous infrared absorptivity of this system. Thus as medical applications increasingly emphasize localized drug delivery via micro/nanoengineered structures, PTIR can be used to unambiguously chemically characterize drug formulations at these length scales. PMID:24171582

  16. [Application of near infrared spectroscopy technique to nondestructive measurement of vegetable quality].

    PubMed

    Xie, Li-Juan; Ying, Yi-Bin; Yu, Hai-Yan; Fu, Xia-Ping

    2007-06-01

    Nondestructive detection techniques of vegetable include electrical properties, optical reflectance and transmission, sonic vibration, nuclear magnetic resonance (NMR), machine vision, aromatic volatile emission, vibration characteristics and others. The most widely employed and successful technique is to use its optical property. Near infrared spectroscopy technique is extremely fast, highly efficient, cheap to implement, of good recurrence and no sample preparation, and is a rapid and non-destructive modern measuring technique that has been widely used in many fields. In the present paper, the application of near infrared spectroscopy technique to nondestructive measurement of vegetable quality was briefly introduced. Some considerable aspects existing in the application were also discussed, and it is pointed out that because of vegetable's diversity and rot-proneness, automation analysis machine should be developed to improve the speed of quality detection, and cooperating with several other nondestructive techniques, such as NMR and machine vision, is the research trend. PMID:17763775

  17. Infrared Attenuated Total Reflectance Spectroscopy: An Innovative Strategy for Analyzing Mineral Components in Energy Relevant Systems

    PubMed Central

    Müller, Christian Menno; Pejcic, Bobby; Esteban, Lionel; Piane, Claudio Delle; Raven, Mark; Mizaikoff, Boris

    2014-01-01

    The direct qualitative and quantitative determination of mineral components in shale rocks is a problem that has not been satisfactorily resolved to date. Infrared spectroscopy (IR) is a non-destructive method frequently used in mineral identification, yet challenging due to the similarity of spectral features resulting from quartz, clay, and feldspar minerals. This study reports on a significant improvement of this methodology by combining infrared attenuated total reflection spectroscopy (IR-ATR) with partial least squares (PLS) regression techniques for classifying and quantifying various mineral components present in a number of different shale rocks. The developed multivariate classification model was calibrated using pure component mixtures of the most common shale minerals (i.e., kaolinite, illite, montmorillonite, calcite, and quartz). Using this model, the IR spectra of 11 real-world shale samples were analyzed and evaluated. Finally, the performance of the developed IR-ATR method was compared with results obtained via X-ray diffraction (XRD) analysis. PMID:25358261

  18. Infrared Attenuated Total Reflectance Spectroscopy: An Innovative Strategy for Analyzing Mineral Components in Energy Relevant Systems

    NASA Astrophysics Data System (ADS)

    Müller, Christian Menno; Pejcic, Bobby; Esteban, Lionel; Piane, Claudio Delle; Raven, Mark; Mizaikoff, Boris

    2014-10-01

    The direct qualitative and quantitative determination of mineral components in shale rocks is a problem that has not been satisfactorily resolved to date. Infrared spectroscopy (IR) is a non-destructive method frequently used in mineral identification, yet challenging due to the similarity of spectral features resulting from quartz, clay, and feldspar minerals. This study reports on a significant improvement of this methodology by combining infrared attenuated total reflection spectroscopy (IR-ATR) with partial least squares (PLS) regression techniques for classifying and quantifying various mineral components present in a number of different shale rocks. The developed multivariate classification model was calibrated using pure component mixtures of the most common shale minerals (i.e., kaolinite, illite, montmorillonite, calcite, and quartz). Using this model, the IR spectra of 11 real-world shale samples were analyzed and evaluated. Finally, the performance of the developed IR-ATR method was compared with results obtained via X-ray diffraction (XRD) analysis.

  19. Infrared attenuated total reflectance spectroscopy: an innovative strategy for analyzing mineral components in energy relevant systems.

    PubMed

    Müller, Christian Menno; Pejcic, Bobby; Esteban, Lionel; Delle Piane, Claudio; Raven, Mark; Mizaikoff, Boris

    2014-01-01

    The direct qualitative and quantitative determination of mineral components in shale rocks is a problem that has not been satisfactorily resolved to date. Infrared spectroscopy (IR) is a non-destructive method frequently used in mineral identification, yet challenging due to the similarity of spectral features resulting from quartz, clay, and feldspar minerals. This study reports on a significant improvement of this methodology by combining infrared attenuated total reflection spectroscopy (IR-ATR) with partial least squares (PLS) regression techniques for classifying and quantifying various mineral components present in a number of different shale rocks. The developed multivariate classification model was calibrated using pure component mixtures of the most common shale minerals (i.e., kaolinite, illite, montmorillonite, calcite, and quartz). Using this model, the IR spectra of 11 real-world shale samples were analyzed and evaluated. Finally, the performance of the developed IR-ATR method was compared with results obtained via X-ray diffraction (XRD) analysis. PMID:25358261

  20. 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)

  1. High-Resolution Infrared Spectroscopy with Synchrotron Sources

    SciTech Connect

    McKellar, A.

    2010-01-01

    Most applications of synchrotron radiation lie in the ultraviolet and X-ray region, but it also serves as a valuable continuum source of infrared (IR) light which is much brighter (i.e. more highly directional) than that from normal thermal sources. The synchrotron brightness advantage was originally exploited for high spatial resolution spectroscopy of condensed-phase samples. But it is also valuable for high spectral resolution of gas-phase samples, particularly in the difficult far-IR (terahertz) range (1/{lambda} {approx} 10-1000 cm{sup -1}). Essentially, the synchrotron replaces the usual thermal source in a Fourier transform IR spectrometer, giving a increase of up to two (or even more) orders of magnitude in signal at very high-resolution. Following up on pioneering work in Sweden (MAX-lab) and France (LURE), a number of new facilities have recently been constructed for high-resolution gas-phase IR spectroscopy. In the present paper, this new field is reviewed. The advantages and difficulties associated with synchrotron IR spectroscopy are outlined, current and new facilities are described, and past, present, and future spectroscopic results are summarized.

  2. Label free detection of phospholipids by infrared absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Ahmed, Tahsin; Foster, Erick; Vigil, Genevieve; Khan, Aamir A.; Bohn, Paul; Howard, Scott S.

    2014-08-01

    We present our study on compact, label-free dissolved lipid sensing by combining capillary electrophoresis separation in a PDMS microfluidic chip online with mid-infrared (MIR) absorption spectroscopy for biomarker detection. On-chip capillary electrophoresis is used to separate the biomarkers without introducing any extrinsic contrast agent, which reduces both cost and complexity. The label free biomarker detection could be done by interrogating separated biomarkers in the channel by MIR absorption spectroscopy. Phospholipids biomarkers of degenerative neurological, kidney, and bone diseases are detectable using this label free technique. These phospholipids exhibit strong absorption resonances in the MIR and are present in biofluids including urine, blood plasma, and cerebrospinal fluid. MIR spectroscopy of a 12-carbon chain phosphatidic acid (PA) (1,2-dilauroyl-snglycero- 3-phosphate (sodium salt)) dissolved in N-methylformamide, exhibits a strong amide peak near wavenumber 1660 cm-1 (wavelength 6 μm), arising from the phosphate headgroup vibrations within a low-loss window of the solvent. PA has a similar structure to many important phospholipids molecules like phosphatidylcholine (PC), phosphatidylinositol (PI), phosphatidylethanolamine (PE), phosphatidylglycerol (PG), and phosphatidylserine (PS), making it an ideal molecule for initial proof-of-concept studies. This newly proposed detection technique can lead us to minimal sample preparation and is capable of identifying several biomarkers from the same sample simultaneously.

  3. Cells and biofluids analyzed in aqueous environment by infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Naumann, D.; Lasch, P.; Fabian, H.

    2006-02-01

    Infrared transmission/absorption measurements of cells and biofluids in water are restricted to very short optical pathlengths. When the amide I and amide II bands of protein constituents have to be analysed, path-lengths of less than 8 μm are necessary. Infrared spectra of cancer cells were collected from physiological buffer solutions utilizing custom-made mid-infrared compatible IR-cuvettes. The technology permitted to obtain cell-type specific spectral signatures and probe biochemical changes induced by varying temperatures or cell-drug interaction. Optical path-lengths of 8-30 μm were used on a set of microbial test strains to evaluate, whether the methodology can also be used to discriminate and identify micro-organisms. A semi-automatic methodology was developed for the analysis of liquid serum samples, which combines simple sample handling with high sample throughput and extreme measurement reproducibility. The applicability of this infrared technology to the analysis of liquid serum samples from cattle and human beings suffering from various acute viral or bacterial infections was explored testing the interrelationship between α-helical and β-sheet specific spectral signatures in the amide I band contour and total albumin and globulin content in serum. The technical details, advantages, and limitations of the new technology are described in the context of developing a routine, IR-based biodiagnostic technique for biofluids and biological cells.

  4. Conceptual thermal design and analysis of a far-infrared/mid-infrared remote sensing instrument

    NASA Technical Reports Server (NTRS)

    Roettker, William A.

    1992-01-01

    This paper presents the conceptual thermal design and analysis results for the Spectroscopy of the Atmosphere using Far-Infrared Emission (SAFIRE) instrument. SAFIRE has been proposed for Mission to Planet Earth to study ozone chemistry in the middle atmosphere using remote sensing of the atmosphere in the far-infrared (21-87 microns) and mid-infrared (9-16 microns) spectra. SAFIRE requires that far-IR detectors be cooled to 3-4 K and mid-IR detectors to 80 K for the expected mission lifetime of five years. A superfluid helium dewar and Stirling-cycle cryocoolers provide the cryogenic temperatures required by the infrared detectors. The proposed instrument thermal design uses passive thermal control techniques to reject 465 watts of waste heat from the instrument.

  5. Terahertz and Infrared Laboratory Spectroscopy in Support of NASA Missions

    NASA Astrophysics Data System (ADS)

    Yu, Shanshan

    2015-06-01

    The JPL molecular spectroscopy group supports NASA programs encompassing Astrophysics, Atmospheric Science, and Planetary Science. Ongoing activities include measurement and analysis of molecular spectra in the terahertz and infrared regions under conditions akin to the remote environments under study in NASA missions. This presentation will show the implementation of state-of-the-art spectroscopic techniques to fulfill spectroscopic demands of the Herschel Space Observatory and the Orbiting Carbon Observatory re-flight (OCO-2). A demonstrative example of the significantly improved frequency predictions for the H_3O^+ ground state high-J transitions will be given. This work was critical to Herschel's successful identification of highly excited metastable H_3O^+ Terahertz lines with J=K up to 11, one of the Herschel mission's many surprising observational results. The observation and subsequent laboratory work revealed that (1) these highly excited H_3O^+ lines had already been observed by European Southern Observatory's Atacama Pathfinder Experiment telescope a few years before but had been classified as U-lines; (2) the H_3O^+ number density was previously underestimated by an order of magnitude, due to ignorance of the population in the metastable states. A second example focuses on O_2, an important absorber from the microwave through the deep UV. This work is motivated by the challenge of developing an accurate and complete spectroscopic characterization of molecular oxygen across a wide frequency range for current and planned Earth atmospheric observations. Especially, OCO-2 utilizes the O_2 A-band for air mass calibration; extremely accurate O_2 molecular data, i.e., line positions with uncertainty on the order of MHz for the A-band around 13000 wn, are required to fulfill the demand of the proposed 0.25% precision for the carbon dioxide concentration retrievals. G. Pilbratt, J. Riedinger, T. Passvogel, G. Crone, D. Doyle, U. Gageur et al. A&A, 518, L1 (2010

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

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

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

    NASA Astrophysics Data System (ADS)

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

    2013-06-01

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

  8. Infrared spectroscopy of nonclassical ions and their complexes

    SciTech Connect

    Boo, D.W.

    1995-01-01

    This thesis describes an infrared spectroscopic study on the structures and dynamics of the nonclassical ions and their complexes, using ion trap vibrational predissociation spectroscopy. Chapter One provides an introduction to the experimental apparatus used in this work. Chapter Two describes the previous theoretical and experimental works on the carbonium ion CH{sub 5}{sup +} and infrared spectroscopic and theoretical works on CH{sub 5}{sup +}. CH{sub 5}{sup +} was predicted to scramble constantly without possessing a stable structure. In Chapter Three, the infrared spectroscopy for the molecular hydrogen solvated carbonium ions CH{sub 5}{sup +}(H{sub 2}){sub n} (n=1-6) in the frequency region of 2700-4200 cm{sup {minus}1} are presented and compared with the results of ab initio molecular dynamics simulation on CH{sub 5}{sup +}(H{sub 2}){sub n} (n=0-3). The results suggested that the scrambling of CH{sub 5}{sup +} slowed down considerably by the stabilization effects of the solvent H{sub 2} molecules, and it was completely frozen out when the first three H{sub 2} molecules were bound to the core CH{sub 5}{sup +}. Chapter Four presents the complete infrared spectra for the solvated carbonium ions, CH{sub 5}{sup +}(A){sub x}(B){sub y} (A,B=H{sub 2}, Ar, N{sub 2}, CH{sub 4};x,y=0-5) in the frequency region of 2500-3200 cm{sup {minus}1}. As the binding affinities of the solvent molecules and the number of the solvent molecules in the clusters increased, the scrambling of CH{sub 5}{sup +} slowed down substantially. The structures of the solvated carbonium ions and the evidence for rapid proton transfer in CH{sub 5}{sup +}(CH{sub 4}) were also presented. Chapter Five presents the vib-rotational spectrum for the H-H stretching mode of the silanium ion SiH{sub 5}{sup +}. The results suggested that SiH{sub 5}{sup +} can be described as a complex of SiH{sub 3}{sup +} and a freely internally rotating H{sub 2}, analogous to, but distinct from CH{sub 5}{sup +}.

  9. Cation Far Infrared Vibrational Spectroscopy of Polycyclic Aromatic Hydrocarbons

    NASA Astrophysics Data System (ADS)

    Kong, W.; Zhang, J.; Han, F.

    2009-06-01

    The far infrared (FIR) region is crucial for spectroscopic investigations because of the existence of skeletal modes of moderately sized molecules. However, our knowledge of FIR modes is significantly lacking, largely due to the limited availability of light sources and detectors in this spectral region. The technique "pulsed field ionization zero kinetic energy electron spectroscopy" (PFI-ZEKE) is ideal for studies of FIR spectroscopy. This is because the low internal energy of the cation associated with the skeletal modes is particularly beneficial for the stability of the corresponding Rydberg states. In this work, we report our effort in studies of FIR spectroscopy of cationic polycyclic aromatic hydrocarbons (PAH). Using laser desorption, we can vaporize the non-volatile PAH for gas phase spectroscopy. To ensure the particle density and therefore the critical ion density in prolonging the lifetime of Rydberg electrons, we have used a "chamber-in-a-chamber" design and significantly shortened the distance between the desorption region and the detection region. From our studies of catacondensed PAHs, we have observed the emergence of the flexible waving modes with the increasing length of the molecular ribbon. Pericondensed PAHs, on the other hand, have shown significant out of plane IR active transitions. The planarity of the molecular frame is therefore a question of debate. The FIR modes are also interesting for another reason: they are also telltales of the precision of modern computational packages. The combination of experimental and theoretical studies will help with the identification of the chemical composition of the interstellar medium. This effort therefore directly serves the missions of the Spitzer Space Observatory and more importantly, the missions of the Herschel Space Observatory.

  10. Infrared spectroscopy to estimate the gross biochemistry associated with different colorectal pathologies

    NASA Astrophysics Data System (ADS)

    Wood, J. J.; Kendall, C.; LLoyd, G. R.; Shepherd, N. A.; Cook, T. A.; Stone, N.

    2011-07-01

    Histopathology provides the gold standard assessment of colonoscopic biopsies. Infrared spectroscopy can potentially map biochemical changes across a tissue section identifying disease. The purpose of this study was to determine if infrared spectroscopy could classify different colorectal pathologies and to investigate biochemical composition. Colonoscopic tissue biopsies were snap frozen at colonoscopy. 10 micron thick sections were mounted on CaF2 slides. 3- D spectral datasets (2 spatial dimensions and one spectral) were measured from thawed specimens using a Perkin Elmer infrared imaging system in transmission mode. Contiguous tissue sections stained with H&E were reviewed by a specialist gastrointestinal pathologist for comparison. Tissue spectra from epithelial tissues were classified using principal components fed linear discriminant analysis with leave one out cross validation. Reference spectra from purchased biochemicals (Sigma-Aldrich) were measured. Ordinary least squares analysis estimated the relative biochemical signal contribution from epithelial regions. Spectra from tissue epithelia measured from normal tissue, hyperplastic polyps, adenomatous polyps, cancer and ulcerative colitis samples were classified with accuracies in excess of 90%. Ordinary least squares analysis demonstrated a higher DNA to cytoplasm ratio in cancer compared to normal tissue. FTIR spectra from epithelia can be used to classify colorectal pathologies with high accuracy. Ordinary least squares analysis shows promise for extraction of useful biochemical information. These techniques could aid the histopathologist and ultimately lead to automated histopathological processing.

  11. Review of functional near-infrared spectroscopy in neurorehabilitation.

    PubMed

    Mihara, Masahito; Miyai, Ichiro

    2016-07-01

    We provide a brief overview of the research and clinical applications of near-infrared spectroscopy (NIRS) in the neurorehabilitation field. NIRS has several potential advantages and shortcomings as a neuroimaging tool and is suitable for research application in the rehabilitation field. As one of the main applications of NIRS, we discuss its application as a monitoring tool, including investigating the neural mechanism of functional recovery after brain damage and investigating the neural mechanisms for controlling bipedal locomotion and postural balance in humans. In addition to being a monitoring tool, advances in signal processing techniques allow us to use NIRS as a therapeutic tool in this field. With a brief summary of recent studies investigating the clinical application of NIRS using motor imagery task, we discuss the possible clinical usage of NIRS in brain-computer interface and neurofeedback. PMID:27429995

  12. Discrimination of different Chrysanthemums with Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Liu, Hong-xia; Zhou, Qun; Sun, Su-qin; Bao, Hong-juan

    2008-07-01

    Use Fourier transform infrared spectroscopy (FT-IR) to analyze simultaneously the main chemical constituents in different solvent extracts of seven kinds of Chrysanthemum samples of different regions. The findings indicate that different Chrysanthemum samples have dissimilar fingerprint characters in FT-IR spectra. Such spectral technique can provide substance structural information of the complicated test samples. According to these spectral fingerprint features, we cannot only identify the main components of different extracts, but also distinguish the origins of the Chrysanthemum samples from different regions easily, which is a troublesome work by existing analytical methods. FT-IR, with the characters of speediness, good repeatability and easy operation, can be used as an effective analytical means to study the complicated system, in our research, the tradition Chinese medicines.

  13. Lipid Microdomain Formation: Characterization by Infrared Spectroscopy and Ultrasonic Velocimetry

    PubMed Central

    Schultz, Zachary D.; Levin, Ira W.

    2008-01-01

    We demonstrate the use of vibrational infrared spectroscopy applied to characterize lipid microdomain sizes derived from a model raft-like system consisting of nonhydroxy galactocerebroside, cholesterol, and dipalmitoylphosphatidylcholine components. The resulting spectroscopic correlation field components of the lipid acyl chain CH2 methylene deformation modes, observed when lipid multilamellar assemblies are rapidly frozen from the liquid crystalline state to the gel phase, indicate the existence of lipid microdomains on a scale of several nanometers. The addition of cholesterol disrupts the glycosphingolipid selectively but perturbs the di-saturated chain phospholipid matrix. Complementary acoustic velocimetry measurements indicate that the microdomain formation decreases the total volume adiabatic compressibilities of the multilamellar vesicle assemblies. The addition of cholesterol, however, disrupts the galactocerebroside domains, resulting in a slight increase in the lipid assemblies' total adiabatic compressibility. The combination of these two physical approaches offers new insight into microdomain formation and their properties in model bilayer systems. PMID:18192352

  14. Near-infrared spectroscopy of proto-planetary nebulae

    NASA Technical Reports Server (NTRS)

    Hrivnak, Bruce J.; Kwok, Sun; Geballe, T. R.

    1994-01-01

    Sixteen proto-planetary nebulae were observed with low-resolution infrared spectroscopy in the H and K bands, and four were observed in the L band. In the H band, most of the objects show hydrogen Brackett lines (from n = 10 goes to 4 to n = 20 goes to 4) in absorption. In the K band, absorption bands (delta (nu) = 2) of CO were observed to as high as nu = 6 goes to 4, and in three cases the CO bands are in emission. The CO spectrum of 22272 + 5435 was found to change from emission to absorption over a 3 month interval. The CO emission most likely arises from collisional excitation resulting from recent episodes of mass loss. One new object which possibly shows weak 3.3 micron emission was found.

  15. Cardiac tissue characterization using near-infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Singh Moon, Rajinder; Hendon, Christine P.

    2014-03-01

    Cardiac tissue from swine and canine hearts were assessed using diffuse reflectance near-infrared spectroscopy (NIRS) ex vivo. Slope measured between 800-880 nm reflectance was found to reveal differences between epicardial fat and normal myocardium tissue. This parameter was observed to increase monotonically from measurements obtained from the onset of radiofrequency ablation (RFA). A sheathe-style fiber optic catheter was then developed to allow real-time sampling of the zone of resistive heating during RFA treatment. A model was developed and used to extract changes in tissue absorption and reduced scattering based on the steady-state diffusion approximation. It was found that key changes in tissue optical properties occur during application of RF energy and can be monitored using NIRS. These results encourage the development of NIRS integrated catheters for real-time guidance of the cardiac ablation treatment.

  16. Infrared spectroscopy of molecules with nanorod arrays: a numerical study.

    PubMed

    Tardieu, Clément; Vincent, Grégory; Haïdar, Riad; Collin, Stéphane

    2016-04-15

    Nanorod arrays with diameters much smaller than the wavelength exhibit sharp resonances with strong electric-field enhancement and angular dependence. They are investigated for enhanced infrared spectroscopy of molecular bonds. The molecule 3-cyanopropyldimethylchlorosilane (CS) is taken as a reference, and its complex permittivity is determined experimentally in the 3-5 μm wavelength range. When grafted on silicon nitride nanorods, we show numerically that its weak absorption bands due to chemical bond vibrations can be enhanced by several orders of magnitude compared with unstructured thin film. We propose a figure of merit (FoM) to assess the performance of this spectroscopic scheme, and we study the impact of the nanorod cross section on the FoM. PMID:27082334

  17. Mid-Infrared Spectroscopy of Persistent Leonid Trains

    NASA Technical Reports Server (NTRS)

    Russell, Ray W.; Rossano, George S.; Chatelain, Mark A.; Lynch, David K.; Tessensohn, Ted K.; Abendroth, Eric; Kim, Daryl; Jenniskens, Peter; DeVincenzi, Donald L. (Technical Monitor)

    2000-01-01

    The first infrared spectroscopy in the 3-13 micron region has been obtained of several persistent Leonid meteor trains with two different instrument types, one at a desert ground-based site and the other on-board a high-flying aircraft. The spectra exhibit common structures assigned to enhanced emissions of warm CH4, CO2, CO and H2O which may originate from heated trace air compounds or materials created in the wake of the meteor. This is the first time that any of these molecules has been observed in the spectra of persistent trains. Hence, the mid-IR observations offer a new perspective on the physical processes that occur in the path of the meteor at some time after the meteor itself has passed by. Continuum emission is observed also, but its origin has not yet been established. No 10 micron dust emission feature has been observed.

  18. Femtosecond infrared spectroscopy of channelrhodopsin-1 chromophore isomerization

    PubMed Central

    Stensitzki, T.; Yang, Y.; Muders, V.; Schlesinger, R.; Heberle, J.; Heyne, K.

    2016-01-01

    Vibrational dynamics of the retinal all-trans to 13-cis photoisomerization in channelrhodopsin-1 from Chlamydomonas augustae (CaChR1) was investigated by femtosecond visible pump mid-IR probe spectroscopy. After photoexcitation, the transient infrared absorption of C-C stretching modes was detected. The formation of the 13-cis photoproduct marker band at 1193 cm−1 was observed within the time resolution of 0.3 ps. We estimated the photoisomerization yield to (60 ± 6) %. We found additional time constants of (0.55 ± 0.05) ps and (6 ± 1) ps, assigned to cooling, and cooling processes with a back-reaction pathway. An additional bleaching band demonstrates the ground-state heterogeneity of retinal. PMID:27191011

  19. Femtosecond infrared spectroscopy of channelrhodopsin-1 chromophore isomerization.

    PubMed

    Stensitzki, T; Yang, Y; Muders, V; Schlesinger, R; Heberle, J; Heyne, K

    2016-07-01

    Vibrational dynamics of the retinal all-trans to 13-cis photoisomerization in channelrhodopsin-1 from Chlamydomonas augustae (CaChR1) was investigated by femtosecond visible pump mid-IR probe spectroscopy. After photoexcitation, the transient infrared absorption of C-C stretching modes was detected. The formation of the 13-cis photoproduct marker band at 1193 cm(-1) was observed within the time resolution of 0.3 ps. We estimated the photoisomerization yield to (60 ± 6) %. We found additional time constants of (0.55 ± 0.05) ps and (6 ± 1) ps, assigned to cooling, and cooling processes with a back-reaction pathway. An additional bleaching band demonstrates the ground-state heterogeneity of retinal. PMID:27191011

  20. Near-infrared Spectroscopy in the Brewing Industry.

    PubMed

    Sileoni, Valeria; Marconi, Ombretta; Perretti, Giuseppe

    2015-01-01

    This article offers an exhaustive description of the use of Near-Infrared (NIR) Spectroscopy in the brewing industry. This technique is widely used for quality control testing of raw materials, intermediates, and finished products, as well as process monitoring during malting and brewing. In particular, most of the reviewed works focus on the assessment of barley properties, aimed at quickly selecting the best barley varieties in order to produce a high-quality malt leading to high-quality beer. Various works concerning the use of NIR in the evaluation of raw materials, such as barley, malt, hop, and yeast, are also summarized here. The implementation of NIR sensors for the control of malting and brewing processes is also highlighted, as well as the use of NIR for quality assessment of the final product. PMID:24915307

  1. Biochemical and physiological basis of medical near-infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Joebsis-vander Vliet, Frans F.; Joebsis, Paul

    1999-10-01

    Near infrared spectroscopy (NIRS) can monitor both the redox status of Cytochrome c oxidase located in the mitochondria within the cell and the oxygenation of the blood in the tissue being monitored. Since the enzyme catalyzes more than 90% of oxygen utilization, it is the sink for the oxygen while the hemoglobin in the capillaries is the oxygen source. In order to evaluate the oxidative metabolic status of a tissue the optical data obtained from both molecules are commonly interpreted in the basis of test tube experiments with purified preparations. We are concerned that the validity of this practice may not have been tested sufficiently and raise four basic questions that have not yet been answered. Citing some examples of in vitro versus in vivo differences we conclude that more effort should be expended on the in vivo testing of the range of the signals, their natural variability, and the physiological and pathological meaning of their deviations from norm.

  2. Infrared Absorption Spectroscopy and Chemical Kinetics of Free Radicals

    SciTech Connect

    Curl, Robert F; Glass, Graham

    2004-11-01

    This research was directed at the detection, monitoring, and study of the chemical kinetic behavior by infrared absorption spectroscopy of small free radical species thought to be important intermediates in combustion. Work on the reaction of OH with acetaldehyde has been completed and published and work on the reaction of O({sup 1}D) with CH{sub 4} has been completed and submitted for publication. In the course of our investigation of branching ratios of the reactions of O({sup 1}D) with acetaldehyde and methane, we discovered that hot atom chemistry effects are not negligible at the gas pressures (13 Torr) initially used. Branching ratios of the reaction of O({sup 1}D) with CH{sub 4} have been measured at a tenfold higher He flow and fivefold higher pressure.

  3. Functional Near Infrared Spectroscopy: Watching the Brain in Flight

    NASA Technical Reports Server (NTRS)

    Harrivel, Angela; Hearn, Tristan A.

    2012-01-01

    Functional Near Infrared Spectroscopy (fNIRS) is an emerging neurological sensing technique applicable to optimizing human performance in transportation operations, such as commercial aviation. Cognitive state can be determined via pattern classification of functional activations measured with fNIRS. Operational application calls for further development of algorithms and filters for dynamic artifact removal. The concept of using the frequency domain phase shift signal to tune a Kalman filter is introduced to improve the quality of fNIRS signals in real-time. Hemoglobin concentration and phase shift traces were simulated for four different types of motion artifact to demonstrate the filter. Unwanted signal was reduced by at least 43%, and the contrast of the filtered oxygenated hemoglobin signal was increased by more than 100% overall. This filtering method is a good candidate for qualifying fNIRS signals in real time without auxiliary sensors.

  4. Functional Near Infrared Spectroscopy: Watching the Brain in Flight

    NASA Technical Reports Server (NTRS)

    Harrivel, Angela; Hearn, Tristan

    2012-01-01

    Functional Near Infrared Spectroscopy (fNIRS) is an emerging neurological sensing technique applicable to optimizing human performance in transportation operations, such as commercial aviation. Cognitive state can be determined via pattern classification of functional activations measured with fNIRS. Operational application calls for further development of algorithms and filters for dynamic artifact removal. The concept of using the frequency domain phase shift signal to tune a Kalman filter is introduced to improve the quality of fNIRS signals in realtime. Hemoglobin concentration and phase shift traces were simulated for four different types of motion artifact to demonstrate the filter. Unwanted signal was reduced by at least 43%, and the contrast of the filtered oxygenated hemoglobin signal was increased by more than 100% overall. This filtering method is a good candidate for qualifying fNIRS signals in real time without auxiliary sensors

  5. Recent advances in fetal near-infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    D'Antona, Donato; Aldrich, Clive J.; O'Brien, Patrick; Lawrence, Sally; Delpy, David T.; Wyatt, John S.

    1997-01-01

    Fetal brain injury resulting from hypoxia and ischemia during labor remains an important cause of death and long- term disability. However, little is known about fetal brain oxygenation and hemodynamics. There are currently no satisfactory clinical techniques for fetal monitoring and there remains a need for a new method to assess brain oxygenation. Fetal near infrared spectroscopy (NIRS) is a new technique that allows noninvasive observation of changes in the cerebral concentrations of oxyhemoglobin and deoxyhemoglobin to be made during labor. A specially designed optical probe is inserted through the dilated cervix and placed against the fetal head. It is then possible to compare changes in NIRS data with other observations of fetal conditions, such as fetal heart rate and acid-base status.

  6. 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.

  7. Infrared spectroscopy and microscopy in cancer research and diagnosis

    PubMed Central

    Bellisola, Giuseppe; Sorio, Claudio

    2012-01-01

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

  8. Trace water vapor determination in corrosive gases by infrared spectroscopy

    SciTech Connect

    Stallard, B.R.; Rowe, R.K.; Garcia, M.J.; Haaland, D.M.; Espinoza, L.H.; Niemczyk, T.M.

    1993-12-01

    To extend the life of gas delivery systems and improve wafer yields, there is a need for an in-line monitor of H{sub 2}O contamination. Goal of this project is to develop such an instrument, based on infrared spectroscopy, that has a detection limit of 30 ppB or better and costs $50K or less. This year`s work considered the application of Fourier transform infrared (FTIR) spectroscopy to H{sub 2}O detection in N{sub 2} and HCl. Using a modified commercial FTIR spectrometer and a long-path gas cell, a detection limit of about 10 ppB was demonstrated for H{sub 2}O in N{sub 2} and HCl. This includes about a factor of three improvement achieved by applying quantitative multivariate calibration methods to the problem. Absolute calibration of the instrument was established from absorptivities of prominent H{sub 2}O bands between 3600 and 3910 cm{sup {minus}1}. Methods are described to minimize background moisture in the beam path. Spectral region, detector type, resolution, cell type, and path length were optimized. Resolving the narrow H{sub 2}O bands (FWHM {approx} 0.20 cm{sup {minus}1}) is not necessary to achieve optimal sensitivity. In fact, optimal sensitivity is achieved at 2 to 4 cm{sup {minus}1} resolution, allowing the use of an inexpensive interferometer. A much smaller, second generation instrument is described that will have a conservatively estimated detection limit of 1 ppB. Since the present laboratory instrument can be duplicated in its essential parts for about $90K, it is realistic to project a cost of $50K for the new instrument. An accessory for existing FTIR spectrometers was designed that may be marketed for as little as $10K.

  9. Remote detection of organics using Fourier transform infrared spectroscopy

    SciTech Connect

    Demirgian, J.C.; Spurgash, S.M.

    1990-01-01

    Fourier transform infrared (FTIR) spectroscopy is an ideal technique for remote detection of organic emissions. There is an atmospheric window in the 1200 to 800 cm{sup {minus}1} region, which corresponds to the fingerprint'' region for organic molecules. Virtually all organic molecules have a unique absorption/emission pattern in the fingerprint region. A remote-passive FTIR relies on ambient emission of infrared energy from organics to obtain spectra. The instrumentation consists of inlet optics, and interferometer, a mercury cadmium telluride (MCT) detector, and an on-board computer. The transportable unit measures 40 cm by 50 cm and has been used to collect data while mounted on a helicopter or ground vehicle. Through the use of this FTIR combined with least squares software, it is possible to analyze qualitatively and quantitatively for organic vapors from either the air or ground. The data presented will include quantitative releases of common organics present in incinerator stacks, hazardous wastes, and illegal laboratories. Data will be presented for pure compounds, mixtures, and target analytes in the presence of interfering compounds. The sensitivity, reproducibility, and the potential of the technique will be discussed. 1 ref., 8 figs., 6 tabs.

  10. Infrared photodissociation spectroscopy of vanadium oxide-carbonyl cations.

    PubMed

    Brathwaite, A D; Ricks, A M; Duncan, M A

    2013-12-19

    Mass selected vanadium oxide-carbonyl cations of the form VO(m)(CO)(n)(+) (m = 0-3 and n = 3-6) are studied via infrared laser photodissociation spectroscopy in the 600-2300 cm(-1) region. Insight into the structure and bonding of these complexes is obtained from the number of infrared active bands, their relative intensities and their frequency positions. Density functional theory calculations are carried out in support of the experimental data. The effect of oxidation on the carbonyl stretching frequencies of VO(CO)(n)(+), VO2(CO)(n)(+), and VO3(CO)(n)(+) complexes is investigated. All of these oxide-carbonyl species have C-O stretch vibrations blue-shifted from those of the pure vanadium ion carbonyls. The V-O stretches of these complexes are also investigated, revealing the effects of CO coordination on these vibrations. The oxide-carbonyls all have a hexacoordinate core analogous to that of V(CO)6(+). The fully coordinated vanadium monoxide-carbonyl species is VO(CO)5(+), and those of the dioxide and trioxide are VO2(CO)4(+) and VO3(CO)3(+), respectively. PMID:23927497

  11. Authentication of cow feeding and geographic origin on milk using visible and near-infrared spectroscopy.

    PubMed

    Coppa, M; Martin, B; Agabriel, C; Chassaing, C; Sibra, C; Constant, I; Graulet, B; Andueza, D

    2012-10-01

    The ability of near-infrared spectroscopy to trace cow feeding systems and farming altitude was tested on 486 bulk milk samples from France and northwestern Italy. Milks were grouped into feeding systems according to the main forage in the diet. Partial least square discriminant analysis correctly classified 95.5, 91.5, and 93.3% of pasture versus maize silage, hay, and fermented herbage feeding systems, respectively. Discrimination was slightly less successful when diets with large proportions of the nondominant forage were included in each group. Near-infrared spectroscopy correctly discriminated no-pasture from pasture milk, even with only 30% of pasture in the diet (5.4% cross-validation error), and the error stabilized when pasture exceeded 70% (2.5% error). Near-infrared spectroscopy did not reliably trace milk geographic origin when the feeding system effect was isolated from the altitude effect. These findings may be usefully exploited for the authentication of dairy products. PMID:22901470

  12. Detection of compatibility between baclofen and excipients with aid of infrared spectroscopy and chemometry

    NASA Astrophysics Data System (ADS)

    Rojek, Barbara; Wesolowski, Marek; Suchacz, Bogdan

    2013-12-01

    In the paper infrared (IR) spectroscopy and multivariate exploration techniques: principal component analysis (PCA) and cluster analysis (CA) were applied as supportive methods for the detection of physicochemical incompatibilities between baclofen and excipients. In the course of research, the most useful rotational strategy in PCA proved to be varimax normalized, while in CA Ward's hierarchical agglomeration with Euclidean distance measure enabled to yield the most interpretable results. Chemometrical calculations confirmed the suitability of PCA and CA as the auxiliary methods for interpretation of infrared spectra in order to recognize whether compatibilities or incompatibilities between active substance and excipients occur. On the basis of IR spectra and the results of PCA and CA it was possible to demonstrate that the presence of lactose, β-cyclodextrin and meglumine in binary mixtures produce interactions with baclofen. The results were verified using differential scanning calorimetry, differential thermal analysis, thermogravimetry/differential thermogravimetry and X-ray powder diffraction analyses.

  13. Fourier Transform Based Deconvolution Analysis of Frequency Modulation Lineshapes; Fluorocarbon Radical Densities in AN Ecr Etcher from Infrared Diode Laser Spectroscopy.

    NASA Astrophysics Data System (ADS)

    Wu, Jian-Zhong

    1995-11-01

    Highly sensitive modulation detection techniques produce a distorted and more complicated form of the original line shape. In this thesis many existing theories for analysis of these modulation lineshapes are mathematically compared. The Fourier transform of the modulation spectrum is shown to be always a product of the Fourier transform of the original spectrum and a known modulation function. If the latter is divided out, then the inverse transform will give the original spectrum as it would have appeared with no modulation. Mathematical expressions of modulation functions are also derived for several more general modulation of waveforms: one-tone frequency modulation by an arbitrary waveform, two-tone frequency modulation (TTFM) by sine waveforms, and tone-burst frequency modulation (TBFM) by sine waveforms. The two seemingly different modulation schemes, TTFM and TBFM, are proven to be actually the same, when no AM is involved and the modulation index is low. Based on the fast Fourier transform (FFT) the deconvolution procedure for one-tone low frequency wavelength modulation has been implemented in FORTRAN. This recovery procedure is applied to some computer simulated modulation spectra of a Gaussian and then to actual multiple line, second harmonic diode laser spectral data taken from a plasma. Also included are infrared absorption measurements of CF, CF_2, CF_3, and COF_2 in an electron cyclotron resonance (ECR) plasma etcher with CHF _3 and rm C_2H_2F _4 as the main feed gases. The role of CF _{x} (x=1, 2, 3) radicals on Si/SiO_2 etch selectivity has been examined by measuring the neutral CF_{x} absolute concentrations in the gas phase for the same sets of conditions employed in etch rate measurements. We have observed P(10.5) and P(11.5) of ^2 Pi_{1/2} and P(10.5) of ^2Pi_{3/2} in the fundamental band of CF in the ECR etcher, and used these transitions in CF absolute density determinations in rm C_2H_2F_4 or CHF_3 in the power range of 500 W to 1200 W and

  14. Near-infrared spectroscopy for medical applications: Current status and future perspectives.

    PubMed

    Sakudo, Akikazu

    2016-04-01

    The near-infrared radiation (NIR) window, also known as the "optical window" or "therapeutic window", is the range of wavelengths that has the maximum depth of penetration in tissue. Indeed, because NIR is minimally absorbed by water and hemoglobin, spectra readings can be easily collected from the body surface. Recent reports have shown the potential of NIR spectroscopy in various medical applications, including functional analysis of the brain and other tissues, as well as an analytical tool for diagnosing diseases. The broad applicability of NIR spectroscopy facilitates the diagnosis and therapy of diseases as well as elucidating their pathophysiology. This review introduces recent advances and describes new studies in NIR to demonstrate potential clinical applications of NIR spectroscopy. PMID:26877058

  15. Quality and statistical classification of Brazilian vegetable oils using mid-infrared and Raman spectroscopy.

    PubMed

    Samyn, Pieter; Van Nieuwkerke, Dieter; Schoukens, Gustaaf; Vonck, Leo; Stanssens, Dirk; Van den Aabbeele, Henk

    2012-05-01

    Palm oil, soy oil, sunflower oil, corn oil, castor oil, and rapeseed oil were analyzed with Fourier transform infrared (FT-IR) and FT-Raman spectroscopy. The quality of different oils was evaluated and statistically classified by principal component analysis (PCA) and a partial least squares (PLS) regression model. First, a calibration set of spectra was selected from one sampling batch. The qualitative variations in spectra are discussed with a prediction of oil composition (saturated, mono- and polyunsaturated fatty acids) from mid-infrared analysis and iodine value from FT-Raman analysis, based on ratioing the intensity of bands at given wavenumbers. A more robust and convincing oil classification is obtained from two-parameter statistical models. The statistical analysis of FT-Raman spectra favorably distinguishes according to the iodine value, while the mid-infrared spectra are most sensitive to hydroxyl moieties. Second, the models are validated with a set of spectra from another sampling batch, including the same oil types as-received and after different aging times together with a hydrogenated castor oil and high-oleic sunflower oil. There is very good agreement between the model predictions and the Raman measurements, but the statistical significance is lower for mid-infrared spectra. In the future, this calibration model will be used to check vegetable oil qualities before using them in polymerization processes. PMID:22524961

  16. Near Infrared Spectroscopy for Burning Plasma Diagnostic Applications

    SciTech Connect

    Soukhanovskii, V A

    2008-06-18

    Ultraviolet and visible (UV-VIS, 200-750 nm) atomic spectroscopy of neutral and ion fuel species (H, D, T, Li) and impurities (e.g. He, Be, C, W) is a key element of plasma control and diagnosis on ITER and future magnetically confined burning plasma experiments (BPX). 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 address machine protection and plasma control diagnostic tasks, as well as 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 parasitic background emissions are expected to occur at very high plasma densities, low impurity densities, and at high plasma facing component temperatures.

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

    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...

  18. 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…

  19. Mid- Versus Near-Infrared Reflectance Spectroscopy for On-Site Determination of Soil Carbon

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Research has demonstrated that the determination of soil C diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) is often more accurate and produces more robust calibrations than near-infrared (NIR) reflectance spectroscopy (NIRS) when analyzing ground, dry soils. DRIFTS is also not ...

  20. Study of oral cavity lesions by infrared spectroscopy.

    PubMed

    Giorgini, E; Conti, C; Rocchetti, R; Rubini, C; Sabbatini, S; Librando, V; Tosi, G

    2016-01-01

    Fourier transform infrared (FTIR) microspectroscopy is considered a useful tool in the biomedical field, for analysing in situ and at cellular level, very small areas of tissues and cells, with minimal sample preparation and without the use of stains or probes. This spectroscopic technique has been successfully applied to analyse biological samples from patients affected by tumoral pathologies, with particular attention to oral cavity lesions. In this study, we describe the application of FTIR microspectroscopy to characterize and discriminate the most recurrent benign and malignant diseases of oral cavity compartment. Infrared maps were acquired on tissues affected by the following pathologies: squamous cell carcinoma, adenoid cystic carcinoma, polymorphous low-grade adenocarcinoma, squamous dysplasia, keratocystic odontogenic tumor, radicular cyst, residual cyst, unicystic ameloblastoma, and ameloblastic fibroma, together with healthy tissue samples (used as control group). The epithelial and connective components of all samples were distinguished and submitted to multivariate analysis. The results were in agreement with histological suggestions. PMID:27049108

  1. Optimization of quantitative infrared analysis

    NASA Astrophysics Data System (ADS)

    Duerst, Richard W.; Breneman, W. E.; Dittmar, Rebecca M.; Drugge, Richard E.; Gagnon, Jim E.; Pranis, Robert A.; Spicer, Colleen K.; Stebbings, William L.; Westberg, J. W.; Duerst, Marilyn D.

    1994-01-01

    A number of industrial processes, especially quality assurance procedures, accept information on relative quantities of components in mixtures, whenever absolute values for the quantitative analysis are unavailable. These relative quantities may be determined from infrared intensity ratios even though known standards are unavailable. Repeatability [vs precisionhl in quantitative analysis is a critical parameter for meaningful results. In any given analysis, multiple runs provide "answers" with a certain standard deviation. Obviously, the lower the standard deviation, the better the precision. In attempting to minimize the standard deviation and thus improve precision, we need to delineate which contributing factors we have control over (such as sample preparation techniques, data analysis methodology) and which factors we have little control over (environmental and instrument noise, for example). For a given set of conditions, the best instrumental precision achievable on an IR instrument should be determinable. Traditionally, the term "signal-to-noise" (S/N) has been used for a single spectrum, realizing that S/N improves with an increase in number of scans coadded for generation of that single spectrum. However, the S/N ratio does not directly reflect the precision achievable for an absorbing band. We prefer to use the phrase "maximum achievable instrument precision" (MAIP), which is equivalent to the minimum relative standard deviation for a given peak (either height or area) in spectra. For a specific analysis, the analyst should have in mind the desired precision. Only if the desired precision is less than the MA1P will the analysis be feasible. Once the MAIP is established, other experimental procedures may be modified to improve the analytical precision, if it is below that which is expected (the MAIP).

  2. Reaction products in mass spectrometry elucidated with infrared spectroscopy.

    PubMed

    Polfer, Nick C; Oomens, Jos

    2007-08-01

    Determining the structure and dynamics of large biologically relevant molecules is one of the key challenges facing biology. Although X-ray crystallography (XRD) and nuclear magnetic resonance (NMR) yield accurate structural information, they are of limited use when sample quantities are low. Mass spectrometry (MS) on the other hand has been very successful in analyzing biological molecules down to atto-mole quantities and has hence begun to challenge XRD and NMR as the key technology in the life sciences. This trend has been further assisted by the development of MS techniques that yield structural information on biomolecules. Of these techniques, collision-induced dissociation (CID) and hydrogen/deuterium exchange (HDX) are among the most popular. Despite advances in applying these techniques, little direct experimental evidence had been available until recently to verify their proposed underlying reaction mechanisms. The possibility to record infrared spectra of mass-selected molecular ions has opened up a novel avenue in the structural characterization of ions and their reaction products. On account of its high pulse energies and wide wavelength tunability, the free electron laser for infrared experiments (FELIX) at FOM Rijnhuizen has been shown to be ideally suited to study trapped molecular ions with infrared photo-dissociation spectroscopy. In this paper, we review recent experiments in our laboratory on the infrared spectroscopic characterization of reaction products from CID and HDX, thereby corroborating some of the reaction mechanisms that have been proposed. In particular, it is shown that CID gives rise to linear fragment ion structures which have been proposed for some time, but also yields fully cyclical ring structures. These latter structures present a possible challenge for using tandem MS in the sequencing of peptides/proteins, as they can lead to a scrambling of the amino acid sequence information. In gas-phase HDX of an amino acid it is shown

  3. [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

  4. Recent developments in fast spectroscopy for plant mineral analysis.

    PubMed

    van Maarschalkerweerd, Marie; Husted, Søren

    2015-01-01

    Ideal fertilizer management to optimize plant productivity and quality is more relevant than ever, as global food demands increase along with the rapidly growing world population. At the same time, sub-optimal or excessive use of fertilizers leads to severe environmental damage in areas of intensive crop production. The approaches of soil and plant mineral analysis are briefly compared and discussed here, and the new techniques using fast spectroscopy that offer cheap, rapid, and easy-to-use analysis of plant nutritional status are reviewed. The majority of these methods use vibrational spectroscopy, such as visual-near infrared and to a lesser extent ultraviolet and mid-infrared spectroscopy. Advantages of and problems with application of these techniques are thoroughly discussed. Spectroscopic techniques considered having major potential for plant mineral analysis, such as chlorophyll a fluorescence, X-ray fluorescence, and laser-induced breakdown spectroscopy are also described. PMID:25852719

  5. Recent developments in fast spectroscopy for plant mineral analysis

    PubMed Central

    van Maarschalkerweerd, Marie; Husted, Søren

    2015-01-01

    Ideal fertilizer management to optimize plant productivity and quality is more relevant than ever, as global food demands increase along with the rapidly growing world population. At the same time, sub-optimal or excessive use of fertilizers leads to severe environmental damage in areas of intensive crop production. The approaches of soil and plant mineral analysis are briefly compared and discussed here, and the new techniques using fast spectroscopy that offer cheap, rapid, and easy-to-use analysis of plant nutritional status are reviewed. The majority of these methods use vibrational spectroscopy, such as visual-near infrared and to a lesser extent ultraviolet and mid-infrared spectroscopy. Advantages of and problems with application of these techniques are thoroughly discussed. Spectroscopic techniques considered having major potential for plant mineral analysis, such as chlorophyll a fluorescence, X-ray fluorescence, and laser-induced breakdown spectroscopy are also described. PMID:25852719

  6. High resolution spectroscopy of six SOCl2 isotopologues from the microwave to the far-infrared

    NASA Astrophysics Data System (ADS)

    Martin-Drumel, M. A.; Roucou, A.; Brown, G. G.; Thorwirth, S.; Pirali, O.; Mouret, G.; Hindle, F.; McCarthy, M. C.; Cuisset, A.

    2016-02-01

    Despite its potential role as an atmospheric pollutant, thionyl chloride, SOCl2, remains poorly characterized in the gas phase. In this study, the pure rotational and ro-vibrational spectra of six isotopologues of this molecule, all detected in natural abundance, have been extensively studied from the cm-wave band to the far-infrared region by means of three complementary techniques: chirped-pulse Fourier transform microwave spectroscopy, sub-millimeter-wave spectroscopy using frequency multiplier chain, and synchrotron-based far-infrared spectroscopy. Owing to the complex line pattern which results from two nuclei with non-zero spins, new, high-level quantum-chemical calculations of the hyperfine structure played a crucial role in the spectroscopic analysis. From the combined experimental and theoretical work, an accurate semi-experimental equilibrium structure (reSE) of SOCl2 has been derived. With the present data, spectroscopy-based methods can now be applied with confidence to detect and monitor this species, either by remote sensing or in situ.

  7. Chemical Sensing Using Infrared Cavity Enhanced Spectroscopy: Short Wave Infrared Cavity Ring Down Spectroscopy (SWIR CRDS) Sensor

    SciTech Connect

    Williams, Richard M.; Harper, Warren W.; Aker, Pam M.; Thompson, Jason S.; Stewart, Timothy L.

    2003-10-01

    The principal goal of Pacific Northwest National Laboratory's (PNNL's) Remote Spectroscopy Project is to explore and develop the science and technology behind point and stand off infrared (IR) spectroscopic chemical sensors that are needed for detecting weapons proliferation activity and countering terrorism. Missions addressed include detecting chemical, biological, and nuclear weapons and their production; counter terrorism measures that involve screening luggage, personnel, and shipping containers for explosives, firearms, narcotics, chemical weapons and/or their residues; and mapping of contaminated areas. The science and technology developed in this program is dual use in that it additionally supports progress in a diverse set of agendas that include chemical weapons defense programs, air operations activities, emissions monitoring, law enforcement, and medical diagnostics. Sensors for these missions require extremely low limits of detection because many of the targeted signature species are either present in low concentrations or have extremely low vapor pressures. The sensors also need to be highly selective as the environments that they will be operated in will contain a variety of interferent species and false positive detection is not an option. PNNL has been working on developing a class of sensors that draw vapor into optical cavities and use laser-based spectroscopy to identify and quantify the vapor chemical content. The cavity enhanced spectroscopies (CES) afford extreme sensitivity, excellent selectivity, noise immunity, and rapid, real-time, in-situ chemical characterization. PNNL's CES program is currently focused on developing two types of sensors. The first one, which is based on cavity ring down spectroscopy (CRDS), uses short wave infrared (SWIR) lasers to interrogate species. The second sensor, which is based on noise immune cavity-enhanced optical heterodyne molecular spectroscopy (NICE OHMS), uses long wave infrared (LWIR) quantum cascade

  8. Optical Spectroscopy of Luminous Infrared Galaxies. I. Nuclear Data

    NASA Astrophysics Data System (ADS)

    Kim, D.-C.; Sanders, D. B.; Veilleux, S.; Mazzarella, J. M.; Soifer, B. T.

    1995-05-01

    A spectroscopic survey of a large sample of luminous infrared galaxies [log (L_ir_/L_sun_)^7^ ~ 10.5-12.5; H_0_ = 75 km s^-1^ Mpc^-1^] has been carried out using the Palomar 5 m telescope,, and the University of Hawaii 2.2 m telescope. Long-slit spectra covering 375o-8000 A at a resolution of ~10 A were obtained of 200 IRAS galaxies, including 114 objects from the IRAS Bright Galaxy Survey, and 86 objects with fainter infrared fluxes selected on the basis of their "warm" far-infrared (S_60_/S_100_) colors. The methods of observation and data reduction are discussed. An atlas of the spectra extracted from the nuclear region of these objects is presented along with a large number of parameters describing the properties of the emission lines, the stellar absorption lines, and the continuum emission that were measured from the spectra. An analysis of these data is presented in a companion paper (Veilleux et al. 1995) along with a discussion of the spatial variations of these parameters in a subsample of twenty-three objects.

  9. Investigating dehydration from compacts using terahertz pulsed, Raman, and near-infrared spectroscopy.

    PubMed

    Kogermann, Karin; Zeitler, J Axel; Rantanen, Jukka; Rades, Thomas; Taday, Philip F; Pepper, Michael; Heinämäki, Jyrki; Strachan, Clare J

    2007-12-01

    The purpose of this study was to investigate the dehydration of piroxicam monohydrate (PRXMH) in compacts using terahertz pulsed spectroscopy (TPS), Raman spectroscopy, and reflectance near-infrared (NIR) spectroscopy. Compacts were prepared by using PRXMH and poly(tetrafluoro)ethylene powders and combining them in three different manners before compression to produce compacts in which the PRXMH was dispersed throughout the compact, deposited on one face of the compact, or included as a layer within the compact. TPS was a suitable technique to assess the effect of sample preparation on dehydration, whereas Raman and NIR spectroscopy were limited by their sampling depth and the interference of the polymer matrix. TPS revealed that the dehydration behavior depended largely on the compact preparation method. Non-isothermal dehydration was investigated with all three spectroscopic techniques, combined with principal component analysis (PCA) on samples where the PRXMH was deposited on one face of the compact. In addition, variable temperature X-ray powder diffractometry (VT-XRPD) was used to verify the transformation from PRXMH to anhydrous PRX form I, while thermogravimetric analysis (TGA) was used to monitor the water loss. All three spectroscopic techniques allowed in situ monitoring of the dehydration from the surface layers of the compacts. TPS and Raman spectroscopy detected structural changes of the crystal, while NIR spectroscopy was more sensitive to water loss. PCA of the TPS, Raman spectroscopy, and XRPD data revealed similar dehydration profiles. In contrast, the NIR spectroscopy profile was more similar to the TGA results. The spectroscopic techniques were more suitable than slower techniques such as VT-XRPD for monitoring rapid structural changes that occurred during the dehydration. PMID:18198016

  10. Laboratory infrared spectroscopy of gaseous negatively charged polyaromatic hydrocarbons

    SciTech Connect

    Gao, Juehan; Berden, Giel; Oomens, Jos

    2014-06-01

    Based largely on infrared spectroscopic evidence, polycyclic aromatic hydrocarbon (PAH) molecules are now widely accepted to occur abundantly in the interstellar medium. Laboratory infrared spectra have been obtained for a large variety of neutral and cationic PAHs, but data for anionic PAHs are scarce. Nonetheless, in regions with relatively high electron densities and low UV photon fluxes, PAHs have been suggested to occur predominantly as negatively charged ions (anions), having substantial influence on cloud chemistry. While some matrix spectra have been reported for radical anion PAHs, no data is available for even-electron anions, which are more stable against electron detachment. Here we present the first laboratory infrared spectra of deprotonated PAHs ([PAH-H]{sup –}) in the wavelength ranges between 6 and 16 μm and around 3 μm. Wavelength-dependent infrared multiple-photon electron detachment is employed to obtain spectra for deprotonated naphthalene, anthracene, and pyrene in the gas phase. Spectra are compared with theoretical spectra computed at the density functional theory level. We show that the relative band intensities in different ranges of the IR spectrum deviate significantly from those of neutral and positively charged PAHs, and moreover from those of radical anion PAHs. These relative band intensities are, however, well reproduced by theory. An analysis of the frontier molecular orbitals of the even- and odd-electron anions reveals a high degree of charge localization in the deprotonated systems, qualitatively explaining the observed differences and suggesting unusually high electric dipole moments for this class of PAH molecules.

  11. Mid-Infrared Spectroscopy of the Most Massive Stars

    NASA Astrophysics Data System (ADS)

    Figer, Donald; Najarro, Paco; Stolovy, Susan

    2004-09-01

    The most massive star that can form is presently defined by observations of a class of very rare stars having inferred initial masses of ~200 solar masses. There are only a few such stars in the Galaxy, including the Pistol Star, FMM362, and LBV 1806-20, the first two being located near the Galactic center, and third located in the disk near W31. Each has only recently been identified as so massive within the past 10 years through the analysis of infrared observations, but they are otherwise too faint, due to extinction, to observe at shorter wavelengths. These stars appear to be very luminous (L>10^6.3 solar luminosities), "blue" (T>10000 K), and variable (delta K~1 mag.), and the Pistol Star has ejected 10 solar masses of material in the past 10000 years. In addition, these stars have near-infrared spectra similar to those of prototypical Luminous Blue Variables, i.e. Eta Car and AG Car. Given their apparent violation of the Humphries-Davidson limit, they are presumably in a short-lived phase of stellar evolution that is often associated with rapid mass-loss through episodic eruptions of their outer atmospheres. We propose to determine the physical properties of these stars and the velocity and ionization structure in their winds by using spectra obtained with the high resolution modes of the Infrared Spectrograph (IRS) on the Spitzer Space Telescope. The 10 to 40 micron wavelength region is ideally suited for accessing a variety of lines from transitions of hydrogen, helium, iron, silicon, sulfur, among others; indeed, through our models, we predict that sufficiently sensitive spectra will yield over 300 spectral lines. In addition, we predict that the mid-infrared continuum will be dominated by free-free emission generated in the thick winds associated with these stars, an effect that should be clearly detectable in the spectra.

  12. Determination of styrene-butadiene rubber composition by attenuated total internal reflection infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Orlov, A. S.; Kiselev, S. A.; Kiseleva, E. A.; Budeeva, A. V.; Mashukov, V. I.

    2013-03-01

    A rapid method for determining the composition of styrene-butadiene rubber using attenuated total internal reflection infrared spectroscopy was proposed. PMR and 13C NMR spectroscopy and infrared transmission spectroscopy were used as absolute techniques for determining the compositions of calibration samples. It was shown that the method was applicable to a wide range of styrene-butadiene rubbers, did not require additional sample preparation, and was easily reproducible.

  13. Identification of standard explosive traces by infrared laser spectroscopy: PCA on LPAS data

    NASA Astrophysics Data System (ADS)

    Giubileo, G.; Colao, F.; Puiu, A.

    2012-06-01

    Infrared spectroscopy based methods are promising in the design of an integrated optical system for the real time detection and identification of explosive species to support homeland security. Infrared laser photoacoustic spectroscopy (LPAS) analysis of explosive compounds (DNT; TNT; RDX; HMX; TATP; PETN; TETRYL) and TOLUENE was reported. Standard commercial samples of the explosive species were analyzed in solid phase by a home made PAS apparatus equipped with a stabilized 10 W continuous wave CO2 laser source. A very small amount (less than 100 μg) of the sample was sufficient to produce a clear signal in a 3 cc volume PA cell. The spectral data were treated by a principal component analysis (PCA) based algorithm. In a three principal components representation of the results, every explosive species resulted to be very well distinguishable from each other, as well as from toluene and other solvents. The reported experimental activity was performed in the Molecular Spectroscopy Laboratory of ENEA Research Centre in Frascati in the frame of ISOTREX European Project.

  14. 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. PMID:27130135

  15. [Discrimination of Rice Syrup Adulterant of Acacia Honey Based Using Near-Infrared Spectroscopy].

    PubMed

    Zhang, Yan-nan; Chen, Lan-zhen; Xue, Xiao-feng; Wu, Li-ming; Li, Yi; Yang, Juan

    2015-09-01

    At present, the rice syrup as a low price of the sweeteners was often adulterated into acacia honey and the adulterated honeys were sold in honey markets, while there is no suitable and fast method to identify honey adulterated with rice syrup. In this study, Near infrared spectroscopy (NIR) combined with chemometric methods were used to discriminate authenticity of honey. 20 unprocessed acacia honey samples from the different honey producing areas, mixed? with different proportion of rice syrup, were prepared of seven different concentration gradient? including 121 samples. The near infrared spectrum (NIR) instrument and spectrum processing software have been applied in the? spectrum? scanning and data conversion on adulterant samples, respectively. Then it was analyzed by Principal component analysis (PCA) and canonical discriminant analysis methods in order to discriminating adulterated honey. The results showed that after principal components analysis, the first two principal components accounted for 97.23% of total variation, but the regionalism of the score plot of the first two PCs was not obvious, so the canonical discriminant analysis was used to make the further discrimination, all samples had been discriminated correctly, the first two discriminant functions accounted for 91.6% among the six canonical discriminant functions, Then the different concentration of adulterant samples can be discriminated correctly, it illustrate that canonical discriminant analysis method combined with NIR spectroscopy is not only feasible but also practical for rapid and effective discriminate of the rice syrup adulterant of acacia honey. PMID:26669162

  16. Conservation of Moroccan manuscript papers aged 150, 200 and 800 years. Analysis by infrared spectroscopy (ATR-FTIR), X-ray diffraction (XRD), and scanning electron microscopy energy dispersive spectrometry (SEM-EDS)

    NASA Astrophysics Data System (ADS)

    Hajji, Latifa; Boukir, Abdellatif; Assouik, Jamal; Lakhiari, Hamid; Kerbal, Abdelali; Doumenq, Pierre; Mille, Gilbert; De Carvalho, Maria Luisa

    2015-02-01

    The preservation of manuscripts and archive materials is a serious problem for librarians and restorers. Paper manuscript is subjected to numerous degradation factors affecting their conservation state. This research represents an attempt to evaluate the conservation restoration process applied in Moroccan libraries, especially the alkaline treatment for strengthening weakened paper. In this study, we focused on six samples of degraded and restored paper taken from three different Moroccan manuscripts aged 150, 200 and 800 years. In addition, the Japanese paper used in restoration has been characterized. A modern paper was also analyzed as reference. A three-step analytical methodology based on infrared spectroscopy (ATR-FTIR), X-ray diffraction (XRD) and scanning electron microscopy coupled to energy dispersive spectrometry (SEM-EDS) analysis was developed before and after restoration in order to determine the effect of the consolidation treatment on the paper structure. The results obtained by XRD and ATR-FTIR disclosed the presence of barium sulfate (BaSO4) in all restored paper manuscripts. The presence of calcium carbonate (CaCO3) in all considered samples was confirmed by FTIR spectroscopy. The application of de-acidification treatment causes significant changes connected with the increase of intensity mostly in the region 1426 cm-1, assigned to the asymmetric and symmetric Csbnd O stretching mode of calcite, indicating the effectiveness of de-acidification procedure proved by the rise of the alkaline reserve content allowing the long term preservation of paper. Observations performed by SEM magnify the typical paper morphology and the structure of fibbers, highlighting the effect of the restoration process, manifested by the reduction of impurities.

  17. Near-infrared spectroscopy and pattern recognition techniques applied to the identification of Jinhua ham

    NASA Astrophysics Data System (ADS)

    Li, Honglian; Zhao, Zhilei; Pang, Yanping; Wu, Guancheng; Wang, Yanfeng; Li, Xiaoting

    2009-11-01

    Near-infrared (NIR) diffuse reflectance spectroscopy and pattern recognition techniques are applied to develop a fast identification method of Jinhua ham. The samples are collected from different manufactures and they are nineteen Jinhua ham samples and four Xuanwei ham samples. NIR spectra are pretreated with second derivative calculation and vector normalization. The pattern recognition techniques which are cluster analysis, conformity test and principal component analysis (PCA) are separately used to qualify Jinhua ham. The three methods can all distinguish Jinhua ham successfully. The result indicated that a 100 % recognition ration is achieved by the methods and the PCA method is the best one. Overall, NIR reflectance spectroscopy using pattern recognition is shown to have significant potential as a rapid and accurate method for identification of ham.

  18. Differentiation and detection of microorganisms using Fourier transform infrared photoacoustic spectroscopy

    NASA Astrophysics Data System (ADS)

    Irudayaraj, Joseph; Yang, Hong; Sakhamuri, Sivakesava

    2002-03-01

    Fourier transform infrared photoacoustic spectroscopy (FTIR-PAS) was used to differentiate and identify microorganisms on a food (apple) surface. Microorganisms considered include bacteria ( Lactobacillus casei, Bacillus cereus, and Escherichia coli), yeast ( Saccharomyces cerevisiae), and fungi ( Aspergillus niger and Fusarium verticilliodes). Discriminant analysis was used to differentiate apples contaminated with the different microorganisms from uncontaminated apple. Mahalanobis distances were calculated to quantify the differences. The higher the value of the Mahalanobis distance metric between different microorganisms, the greater is their difference. Additionally, pathogenic (O157:H7) E. coli was successfully differentiated from non-pathogenic strains. Results demonstrate that FTIR-PAS spectroscopy has the potential to become a non-destructive analysis tool in food safety related research.

  19. Automated cervical precancerous cells screening system based on Fourier transform infrared spectroscopy features

    NASA Astrophysics Data System (ADS)

    Jusman, Yessi; Mat Isa, Nor Ashidi; Ng, Siew-Cheok; Hasikin, Khairunnisa; Abu Osman, Noor Azuan

    2016-07-01

    Fourier transform infrared (FTIR) spectroscopy technique can detect the abnormality of a cervical cell that occurs before the morphological change could be observed under the light microscope as employed in conventional techniques. This paper presents developed features extraction for an automated screening system for cervical precancerous cell based on the FTIR spectroscopy as a second opinion to pathologists. The automated system generally consists of the developed features extraction and classification stages. Signal processing techniques are used in the features extraction stage. Then, discriminant analysis and principal component analysis are employed to select dominant features for the classification process. The datasets of the cervical precancerous cells obtained from the feature selection process are classified using a hybrid multilayered perceptron network. The proposed system achieved 92% accuracy.

  20. Visible-super-resolution infrared microscopy using saturated transient fluorescence detected infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Bokor, Nándor; Inoue, Keiichi; Kogure, Satoshi; Fujii, Masaaki; Sakai, Makoto

    2010-02-01

    A scanning visible-super-resolution microscope based on the saturation behaviour of transient fluorescence detected infrared (TFD-IR) spectroscopy is proposed. A Gaussian IR beam, a Gaussian visible beam and a Laguerre-Gaussian (LG) visible beam are used to obtain two separate two-color excitation fluorescence (2CF) images of the sample. The final image is obtained as the difference between the two recorded images. If the peak intensity of the LG beam is high enough to induce saturation in the fluorescence signal, the image can, in principle, have unlimited spatial resolution. A ˜3-fold improvement in transverse resolution over the visible diffraction limit (and far exceeding the IR diffraction limit) is easily achievable in present experimental setups.