Science.gov

Sample records for femtosecond fourier-transform spectroscopy

  1. Dual Comb Fourier Transform Spectroscopy

    NASA Astrophysics Data System (ADS)

    Hänsch, T. W.; Picqué, N.

    2010-06-01

    The advent of laser frequency combs a decade ago has already revolutionized optical frequency metrology and precision spectroscopy. Extensions of laser combs from the THz region to the extreme ultraviolet and soft x-ray frequencies are now under exploration. Such laser combs have become enabling tools for a growing tree of applications, from optical atomic clocks to attosecond science. Recently, the millions of precisely controlled laser comb lines that can be produced with a train of ultrashort laser pulses have been harnessed for highly multiplexed molecular spectroscopy. Fourier multi-heterodyne spectroscopy, dual comb spectroscopy, or asynchronous optical sampling spectroscopy with frequency combs are emerging as powerful new spectroscopic tools. Even the first proof-of-principle experiments have demonstrated a very exciting potential for ultra-rapid and ultra-sensitive recording of complex molecular spectra. Compared to conventional Fourier transform spectroscopy, recording times could be shortened from seconds to microseconds, with intriguing prospects for spectroscopy of short lived transient species. Longer recording times allow high resolution spectroscopy of molecules with extreme precision, since the absolute frequency of each laser comb line can be known with the accuracy of an atomic clock. The spectral structure of sharp lines of a laser comb can be very useful even in the recording of broadband spectra without sharp features, as they are e.g. encountered for molecular gases or in the liquid phase. A second frequency comb of different line spacing permits the generation of a comb of radio frequency beat notes, which effectively map the optical spectrum into the radio frequency regime, so that it can be recorded with a single fast photodetector, followed by digital signal analysis. In the time domain, a pulse train of a mode-locked femtosecond laser excites some molecular medium at regular time intervals. A second pulse train of different repetition

  2. Dispersive Fourier transformation femtosecond stimulated Raman scattering

    NASA Astrophysics Data System (ADS)

    Dobner, Sven; Fallnich, Carsten

    2016-11-01

    We present the first proof-of-principle spectroscopic measurements with purely passive dispersive Fourier transformation femtosecond stimulated Raman scattering. In femtosecond stimulated Raman scattering, the full Raman scattering spectrum is efficiently obtained, as all Raman transitions are coherently excited with the combination of a narrow-bandwidth and a broad-bandwidth (femtosecond) pulse at once. Currently, the detection speed of the spectra is limited by the read-out time of classical, comparably slow CCD-based spectrometers. We show a reduction in the acquisition time of Raman signatures by applying the dispersive Fourier transformation, a method employing wavelength-to-time transformation, in order to record the spectral composition of a single pulse with a single fast photodiode. This arrangement leads to an acquisition time of Raman signatures, scaling inversely with the repetition frequency of the applied laser system, which in our case corresponds to the order of microseconds.

  3. Fourier-transform spectroscopy using an Er-doped fiber femtosecond laser by sweeping the pulse repetition rate

    PubMed Central

    Lee, Keunwoo; Lee, Joohyung; Jang, Yoon-Soo; Han, Seongheum; Jang, Heesuk; Kim, Young-Jin; Kim, Seung-Woo

    2015-01-01

    Femtosecond lasers allow for simultaneous detection of multiple absorption lines of a specimen over a broad spectral range of infrared or visible light with a single spectroscopic measurement. Here, we present an 8-THz bandwidth, 0.5-GHz resolution scheme of Fourier-transform spectroscopy using an Er-doped fiber femtosecond laser. A resolving power of 1.6 × 104 about a 1560-nm center wavelength is achieved by sweeping the pulse repetition rate of the light source on a fiber Mach-Zehnder interferometer configured to capture interferograms with a 0.02-fs temporal sampling accuracy through a well-stabilized 60-m unbalance arm length. A dual-servo mechanism is realized by combining a mechanical linear stage with an electro-optic modulator (EOM) within the fiber laser cavity, enabling stable sweeping control of the pulse repetition rate over a 1.0-MHz scan range with 0.4-Hz steps with reference to the Rb clock. Experimental results demonstrate that the P-branch lines of the H13CN reference cell can be observed with a signal-to-noise ratio reaching 350 for the most intense line. PMID:26503257

  4. Fourier-transform spectroscopy using an Er-doped fiber femtosecond laser by sweeping the pulse repetition rate

    NASA Astrophysics Data System (ADS)

    Lee, Keunwoo; Lee, Joohyung; Jang, Yoon-Soo; Han, Seongheum; Jang, Heesuk; Kim, Young-Jin; Kim, Seung-Woo

    2015-10-01

    Femtosecond lasers allow for simultaneous detection of multiple absorption lines of a specimen over a broad spectral range of infrared or visible light with a single spectroscopic measurement. Here, we present an 8-THz bandwidth, 0.5-GHz resolution scheme of Fourier-transform spectroscopy using an Er-doped fiber femtosecond laser. A resolving power of 1.6 × 104 about a 1560-nm center wavelength is achieved by sweeping the pulse repetition rate of the light source on a fiber Mach-Zehnder interferometer configured to capture interferograms with a 0.02-fs temporal sampling accuracy through a well-stabilized 60-m unbalance arm length. A dual-servo mechanism is realized by combining a mechanical linear stage with an electro-optic modulator (EOM) within the fiber laser cavity, enabling stable sweeping control of the pulse repetition rate over a 1.0-MHz scan range with 0.4-Hz steps with reference to the Rb clock. Experimental results demonstrate that the P-branch lines of the H13CN reference cell can be observed with a signal-to-noise ratio reaching 350 for the most intense line.

  5. Fourier Transform Spectroscopy, Eleventh International Conference. Proceedings

    SciTech Connect

    de Haseth, J.A.

    1998-05-01

    These proceedings represent the papers presented at the Eleventh International Conference on Fourier Transform Spectroscopy held in August, 1997 in Athens, Georgia, USA. The Conference provided an atmosphere for people of diverse backgrounds to congregate and exchange information. The topics discussed included applications of Fourier transform spectroscopy to surface science, biological systems, atmospheric science, forensics and textiles, etc. Biochemical and biomedical studies utilizing Fourier Transform infrared spectroscopy formed a large section of the Conference Applications to semiconductor industry, namely monitoring of CVD processes and photoresists were also discussed. Most of the applications were in the near and mid infrared, with a few extending to the far infrared and visible regions of the electromagnetic spectrum. In the Keynote Address, Fourier Transform Ion Cyloctron Resonance Spectroscopy was reviewed by Professor Alan G. Marshall of the National High Magnetic Field Laboratory in Florida. Altogether 152 papers were presented at the Conference and out of these, 15 have been abstracted for the Energy, Science and Technology database. (AIP)

  6. Femtosecond nonlinear spectroscopy at surfaces: Second-harmonic probing of hole burning at the Si(111)7x7 surface and fourier-transform sum-frequency vibrational spectroscopy

    SciTech Connect

    McGuire, John Andrew

    2004-11-24

    The high temporal resolution and broad bandwidth of a femtosecond laser system are exploited in a pair of nonlinear optical studies of surfaces. The dephasing dynamics of resonances associated with the adatom dangling bonds of the Si(111)7 x 7 surface are explored by transient second-harmonic hole burning, a process that can be described as a fourth-order nonlinear optical process. Spectral holes produced by a 100 fs pump pulse at about 800 nm are probed by the second harmonic signal of a 100 fs pulse tunable around 800 nm. The measured spectral holes yield homogeneous dephasing times of a few tens of femtoseconds. Fits with a Lorentzian spectral hole centered at zero probe detuning show a linear dependence of the hole width on pump fluence, which suggests that charge carrier-carrier scattering dominates the dephasing dynamics at the measured excitation densities. Extrapolation of the deduced homogeneous dephasing times to zero excitation density yields an intrinsic dephasing time of {approx} 70 fs. The presence of a secondary spectral hole indicates that scattering of the surface electrons with surface optical phonons at 570 cm-1 occurs within the first 200 fs after excitation. The broad bandwidth of femtosecond IR pulses is used to perform IR-visible sum frequency vibrational spectroscopy. By implementing a Fourier-transform technique, we demonstrate the ability to obtain sub-laser-bandwidth spectral resolution. FT-SFG yields a greater signal when implemented with a stretched visible pulse than with a femtosecond visible pulse. However, when compared with multichannel spectroscopy using a femtosecond IR pulse but a narrowband visible pulse, Fourier-transform SFG is found to have an inferior signal-to-noise ratio. A mathematical analysis of the signal-to-noise ratio illustrates the constraints on the Fourier-transform approach.

  7. Fourier transform spectroscopy for future planetary missions

    NASA Astrophysics Data System (ADS)

    Brasunas, John; Kolasinski, John; Kostiuk, Ted; Hewagama, Tilak

    2017-01-01

    Thermal-emission infrared spectroscopy is a powerful tool for exploring the composition, temperature structure, and dynamics of planetary atmospheres; and the temperature of solid surfaces. A host of Fourier transform spectrometers (FTS) such as Mariner IRIS, Voyager IRIS, and Cassini CIRS from NASA Goddard have made and continue to make important new discoveries throughout the solar system. Future FTS instruments will have to be more sensitive (when we concentrate on the colder, outer reaches of the solar system), and less massive and less power-hungry as we cope with decreasing resource allotments for future planetary science instruments. With this in mind, we have developed CIRS-lite, a smaller version of the CIRS FTS for future planetary missions. We discuss the roadmap for making CIRS-lite a viable candidate for future planetary missions, including the recent increased emphasis on ocean worlds (Europa, Encelatus, Titan) and also on smaller payloads such as CubeSats and SmallSats.

  8. 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.

  9. 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.

  10. Fourier transform spectroscopy for future planetary missions

    NASA Astrophysics Data System (ADS)

    Brasunas, John C.; Hewagama, Tilak; Kolasinski, John R.; Kostiuk, Theodor

    2015-11-01

    Thermal-emission infrared spectroscopy is a powerful tool for exploring the composition, temperature structure, and dynamics of planetary atmospheres; and the temperature of solid surfaces. A host of Fourier transform spectrometers (FTS) such as Mariner IRIS, Voyager IRIS, and Cassini CIRS from NASA Goddard have made and continue to make important new discoveries throughout the solar system.Future FTS instruments will have to be more sensitive (when we concentrate on the colder, outer reaches of the solar system), and less massive and less power-hungry as we cope with decreasing resource allotments for future planetary science instruments. With this in mind, NASA Goddard was funded via the Planetary Instrument Definition and Development Progrem (PIDDP) to develop CIRS-lite, a smaller version of the CIRS FTS for future planetary missions. Following the initial validation of CIRS-lite operation in the laboratory, we have been acquiring atmospheric data in the 8-12 micron window at the 1.2 m telescope at the Goddard Geophysical and Astronomical Observatory (GGAO) in Greenbelt, MD. Targets so far have included Earth's atmosphere (in emission, and in absorption against the moon), and Venus.We will present the roadmap for making CIRS-lite a viable candidate for future planetary missions.

  11. Laser and Fourier Transform Spectroscopy of Novel Propellant Molecules

    DTIC Science & Technology

    1990-07-01

    Classification) 63 Laser and Fourier Transform Spectroscopy of Novel Propellant Molecules (U) 12. PERSONAL AUTHOR(S) Bernath, Peter F. 13a. TYPE OF REPORT...Publications (Supported by F04611-87-K-0020) 1. C.R. Brazier, P.F. Bernath, J.B. Burkholder and C.J. Howard, Fourier Transform Spectroscopy of the v3

  12. Versatile and Sensitive Dual Comb Fourier Transform Spectroscopy

    NASA Astrophysics Data System (ADS)

    Jacquey, M.; Jacquet, P.; Mandon, J.; Thon, R.; Guelachvili, G.; Hänsch, T. W.; Picqué, N.

    2010-06-01

    Fourier transform spectroscopy based on time-domain interferences between two slightly detuned frequency comb sources holds much promise for the real-time diagnostic of gaseous, liquid or solid-state samples. In one very recent example, cavity-enhanced absorption spectroscopy with two infrared frequency combs has demonstrated a dramatically enhanced sensitivity, compared to conventional Fourier spectroscopy, with intriguing implications for instantaneous trace gas analysis. It however remains challenging to match continuously the comb and cavity modes across a broad spectral bandwidth during the time of a measurement. An obvious alternative for reaching a long interaction path is a conventional multipass cell. Additionally, differential detection schemes may be devised to increase the dynamic range of the interferometric measurements, thus providing enhanced signal to noise ratio. Experimental demonstrations will be given in the 1.5 μm region with a dual comb set-up based on two Er-doped fiber femtosecond lasers. The versatility and performances of these solutions will be compared to the cavity-enhanced dual comb technique and other state-of-the-art alternatives. P. Jacquet, J. Mandon, B. Bernhardt, R. Holzwarth, G. Guelachvili, T. W. Hänsch, N. Picqué, Frequency Comb Fourier Transform Spectroscopy with kHz Optical Resolution, The Optical Society of America, Washington, DC 2009, paper FMB2 (2009). B. Bernhardt, A. Ozawa, P. Jacquet, M. Jacquey, Y. Kobayashi, T. Udem, R. Holzwarth, G. Guelachvili, T.W. Hänsch, N. Picqué, Cavity-enhanced dual-comb spectroscopy, Nature Photonics 4, 55-57 (2010),

  13. Fourier transform infrared spectroscopy of deuterated proteins

    NASA Astrophysics Data System (ADS)

    Marcano O., A.; Markushin, Y.; Melikechi, N.; Connolly, D.

    2008-08-01

    We report on Fourier transform spectra of deuterated proteins: Bovine Serum Albumin, Leptin, Insulin-like Growth Factor II, monoclonal antibody to ovarian cancer antigen CA125 and Osteopontin. The spectra exhibit changes in the relative amplitude and spectral width of certain peaks. New peaks not present in the non-deuterated sample are also observed. Ways for improving the deuteration of proteins by varying the temperature and dilution time are discussed. We propose the use of deuterated proteins to increase the sensitivity of immunoassays aimed for early diagnostic of diseases most notably cancer.

  14. Analysis method for Fourier transform spectroscopy

    NASA Technical Reports Server (NTRS)

    Park, J. H.

    1983-01-01

    A fast Fourier transform technique is given for the simulation of those distortion effects in the instrument line shape of the interferometric spectrum that are due to errors in the measured interferogram. The technique is applied to analyses of atmospheric absorption spectra and laboratory spectra. It is shown that the nonlinear least squares method can retrieve the correct information from the distorted spectrum. Analyses of HF absorption spectra obtained in a laboratory and solar CO absorption spectra gathered by a balloon-borne interferometer indicate that the retrieved amount of absorbing gas is less than the correct value in most cases, if the interferogram distortion effects are not included in the analysis.

  15. Application of Fourier transform spectroscopy to air pollution problems

    NASA Astrophysics Data System (ADS)

    Shaw, J. H.; Calvert, J. G.

    1980-11-01

    The nature of information that can be retrieved from spectra obtained with Fourier transform spectroscopy is discussed. Nonlinear, least squares analysis of spectra is capable of retrieving information that is beyond the reach of conventional methods and has improved precision and accuracy. Fourier transform infrared spectroscopy was used to study quantitatively the kinetics and mechanisms of several chemical reactions that are of interest to atmospheric chemists and are important in the development of air pollution control strategies. The systems studied include the metastable, reactive, gaseous species, peroxynitric acid, hypochlorous acid, and dimethylnitrosamine.

  16. 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)

  17. Fourier transform spectroscopy of cotton and cotton trash

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Fourier Transform techniques have been shown to have higher signal-to-noise capabilities, higher throughput, negligible stray light, continuous spectra, and higher resolution. In addition, FT spectroscopy affords for frequencies in spectra to be measured all at once and more precise wavelength calib...

  18. 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.

  19. Fourier Transform Infrared Spectroscopy of Radicals

    NASA Astrophysics Data System (ADS)

    Rohrs, Henry William

    Radicals occur in many areas of chemistry as they are intermediates in reactions. They arise in combustion processes and several atmospheric phenomena and they have been located in interstellar space. In order to elucidate these areas of chemistry it is important to understand radicals. This is no easy task as these species are short -lived. This work focuses on determining the structure and bonding of these species using experimental measurements. Since it is specifically aimed at gas phase radicals, spectroscopy is the tool of choice for probing the radicals. This work developed a general technique for taking the rotation-vibration spectra of jet-cooled radicals. The work was based in the infrared since the desired structural information can be obtained in this region of the spectrum. The jet-cooling simplifies the enormous task of spectral assignment. A BOMEM FTIR was optically coupled to a supersonic expansion of radicals streaming from a homemade silicon carbide pyrolysis nozzle. This nozzle was heated to wall temperatures of 1500 K. A suitable organic precursor was entrained in an inert carrier gas, usually helium. Conditions were adjusted such that this precursor was nearly completely decomposed to produce high number densities of the radical of choice. The gas flows were adjusted such that the time for recombination and other radical destroying reactions were minimized. The first radical species observed was nitric oxide, NO, made from the pyrolysis of alkyl nitrites. Spectra with rotational temperatures from 20 K to 80 K were observed. This proved the viability of the method. It also demonstrated that fluid dynamics modeling and a separate photoionization mass spectrometry experiment would be invaluable aids in maximizing radical concentrations since the best chance of recording the spectra is when the most radicals are present.

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

    PubMed

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

    2016-09-01

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

  1. Quantum control in two-dimensional Fourier-transform spectroscopy

    SciTech Connect

    Lim, Jongseok; Lee, Han-gyeol; Lee, Sangkyung; Ahn, Jaewook

    2011-07-15

    We present a method that harnesses coherent control capability to two-dimensional Fourier-transform optical spectroscopy. For this, three ultrashort laser pulses are individually shaped to prepare and control the quantum interference involved in two-photon interexcited-state transitions of a V-type quantum system. In experiments performed with atomic rubidium, quantum control for the enhancement and reduction of the 5P{sub 1/2}{yields} 5P{sub 3/2} transition was successfully tested in which the engineered transitions were distinguishably extracted in the presence of dominant one-photon transitions.

  2. Optical fiber interferometer array for scanless Fourier-transform spectroscopy.

    PubMed

    Velasco, Aitor V; Cheben, Pavel; Florjańczyk, Mirosław; Schmid, Jens H; Bock, Przemek J; Lapointe, Jean; Delâge, André; Janz, Siegfried; Vachon, Martin; Calvo, María L; Xu, Dan-Xia; Civiš, Svatopluk

    2013-07-01

    We report a spatial heterodyne Fourier-transform spectrometer implemented with an array of optical fiber interferometers. This configuration generates a wavelength-dependent stationary interferogram from which the input spectrum is retrieved in a single shot without scanning elements. Furthermore, fabrication and experimental deviations from the ideal behavior of the device are corrected by spectral inversion algorithms. The spectral resolution of our system can be readily scaled up by incorporating longer optical fiber delays, providing a pathway toward surpassing current spectroscopy resolution limits.

  3. Chiral Analysis of Isopulegol by Fourier Transform Molecular Rotational Spectroscopy

    NASA Astrophysics Data System (ADS)

    Evangelisti, Luca; Seifert, Nathan A.; Spada, Lorenzo; Pate, Brooks

    2016-06-01

    Chiral analysis on molecules with multiple chiral centers can be performed using pulsed-jet Fourier transform rotational spectroscopy. This analysis includes quantitative measurement of diastereomer products and, with the three wave mixing methods developed by Patterson, Schnell, and Doyle (Nature 497, 475-477 (2013)), quantitative determination of the enantiomeric excess of each diastereomer. The high resolution features enable to perform the analysis directly on complex samples without the need for chromatographic separation. Isopulegol has been chosen to show the capabilities of Fourier transform rotational spectroscopy for chiral analysis. Broadband rotational spectroscopy produces spectra with signal-to-noise ratio exceeding 1000:1. The ability to identify low-abundance (0.1-1%) diastereomers in the sample will be described. Methods to rapidly identify rotational spectra from isotopologues at natural abundance will be shown and the molecular structures obtained from this analysis will be compared to theory. The role that quantum chemistry calculations play in identifying structural minima and estimating their spectroscopic properties to aid spectral analysis will be described. Finally, the implementation of three wave mixing techniques to measure the enantiomeric excess of each diastereomer and determine the absolute configuration of the enantiomer in excess will be described.

  4. 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

  5. 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.

  6. Identification of Amanita mushrooms by fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhao, Dezhang; Liu, Gang; Song, Dingshan; Liu, Jian-hong; Zhou, Yilan; Ou, Jiaming; Sun, Shizhong

    2006-09-01

    Amanita is one of cosmopolitan genera of basidiomycetes. This genus contains some of the most poisonous toadstools, as well as several species of the most favorite edible mushrooms. In this paper, Fourier transform infrared spectroscopy was used for obtaining vibrational spectra of the fruiting bodies of wild growing Amanita mushrooms. The results show that the mushrooms exhibit characteristic spectra, whose strong absorption bands appear at about 1655, 1076, and 1040 cm -1. The vibrational spectra indicate that the main compositions of the Amanita mushrooms are proteins and polysaccharides. The observed spectral differences might be used to discriminate different species of Amanita. It is showed that FTIR spectroscopic method is a valuable tool for rapid and nondestructive identification of Amanita mushrooms.

  7. Development of galvanostatic Fourier transform electrochemical impedance spectroscopy.

    PubMed

    Nam, Kwang-Mo; Shin, Dong-Hyup; Jung, Namchul; Joo, Moon G; Jeon, Sangmin; Park, Su-Moon; Chang, Byoung-Yong

    2013-02-19

    Here, we report development of the galvanostatic Fourier transform electrochemical impedance spectroscopy (FTEIS), which monitors impedance of electrochemical reactions activated by current steps. We first derive relevant relations for potential change upon application of a step current, obtain impedances theoretically from the relations by simulation, and verify them with experimental results. The validity of the galvanostatic FTEIS technique is demonstrated by measuring impedances of a semiconductive silicon wafer using the conventional frequency response analysis (FRA), the potentiostatic FTEIS, and the galvanostatic FTEIS methods, and the results are in excellent agreement with each other. This work is significant in that the galvanostatic FTEIS would allow one to record impedance changes during charge/discharge cycles of secondary batteries and fuel cells as well as electrochemically irreversible systems which may produce noise level chronoamperometric currents by potentiostatic techniques.

  8. [Identification of gastrodia elata blume by Fourier transform infrared spectroscopy].

    PubMed

    Liu, Gang; Dong, Qin; Yu, Fan; Liu, Jian-hong; Sun, Shi-zhong

    2004-03-01

    In this paper, a method of rapid and undamaged identification of wild and cultivated Gastrodia elata Blume, and one of its fakes by Fourier transform infrared spectroscopy (FTIR) is reported. The results show that Gastrodia elata Blume and its fake have different characteristic infrared spectra, by which Gastrodia elata Blume can be identified from its fake. Wild winter, wild spring, and cultivated Gastrodia elata Blume can be discriminated by FTIR, according to the differences of their spectral peaks and absorbance ratios. By the differences of absorbance ratios of several peaks, different grade of Gastrodia elata Blume may be classified. FTIR has proved to be a rapid, simple and nondestructive method for the identification of Gastrodia elata Blume.

  9. Gas Analysis by Fourier Transform Mm-Wave Spectroscopy

    NASA Astrophysics Data System (ADS)

    Harris, Brent J.; Steber, Amanda L.; Lehmann, Kevin K.; Pate, Brooks H.

    2013-06-01

    Molecular rotational spectroscopy of low pressure, room temperature gases offers high chemical selectivity and sensitivity with the potential for a wide range of applications in gas analysis. A strength of the technique is the potential to identify molecules that have not been previously studied by rotational spectroscopy by comparing experimental results to predictions of the spectroscopic parameters from quantum chemistry -6 so called library-free detection. The development of Fourier transform mm-wave spectrometers using high peak power (30 mW) active multiplier chain mm-wave sources brings new measurement capabilities to the analysis of complex gas mixtures. Strategies for gas analysis based on high-throughput mm-wave spectroscopy and arbitrary waveform generator driven mm-wave sources are described. Several new measurement capabilities come from the intrinsic time-domain measurement technique. High-sensitivity double-resonance measurements can be performed to speed the analysis of a complex gas sample containing several species. This technique uses a "pi-pulse" to selectively invert the population of two selected rotational energy levels and the effect of this excitation pulse on all other transitions in the spectrometer operating range is monitored using segmented chirped-pulse Fourier transform spectroscopy. This method can lead to automated determination of the molecular rotational constants. Rapid pulse duration scan experiments can be used to estimate the magnitude and direction of the dipole moment of the molecule from an unknown spectrum. Coherent pulse echo experiments, using the traditional Hahn sequence or two-color population recovery methods, can be used to determine the collisional relaxation rate of the unknown molecule. This rate determination improves the ability to estimate the mass of the unknown molecule from the determination of the Doppler dephasing rate. By performing a suite of automated, high-throughput measurements, there is the

  10. Development of Imaging Fourier-Transform Spectroscopy for the Characterization of Turbulent Jet Flames

    DTIC Science & Technology

    2014-09-18

    DEVELOPMENT OF IMAGING FOURIER- TRANSFORM SPECTROSCOPY FOR THE CHARACTERIZATION OF TURBULENT JET FLAMES DISSERTATION Jacob L. Harley, Captain, USAF...work of the U.S. Government and is not subject to copyright protection in the United States. AFIT-ENP-DS-14-S-13 DEVELOPMENT OF IMAGING FOURIER- TRANSFORM ...DISTRIBUTION UNLIMITED AFIT-ENP-DS-14-S-13 DEVELOPMENT OF IMAGING FOURIER- TRANSFORM SPECTROSCOPY FOR THE CHARACTERIZATION OF TURBULENT JET FLAMES Jacob L

  11. Fourier transform infrared spectroscopy for molecular analysis of microbial cells.

    PubMed

    Ojeda, Jesús J; Dittrich, Maria

    2012-01-01

    A rapid and inexpensive method to characterise chemical cell properties and identify the functional groups present in the cell wall is Fourier transform infrared spectroscopy (FTIR). Infrared spectroscopy is a well-established technique to identify functional groups in organic molecules based on their vibration modes at different infrared wave numbers. The presence or absence of functional groups, their protonation states, or any changes due to new interactions can be monitored by analysing the position and intensity of the different infrared absorption bands. Additionally, infrared spectroscopy is non-destructive and can be used to monitor the chemistry of living cells. Despite the complexity of the spectra, the elucidation of functional groups on Gram-negative and Gram-positive bacteria has been already well documented in the literature. Recent advances in detector sensitivity have allowed the use of micro-FTIR spectroscopy as an important analytical tool to analyse biofilm samples without the need of previous treatment. Using FTIR spectroscopy, the infrared bands corresponding to proteins, lipids, polysaccharides, polyphosphate groups, and other carbohydrate functional groups on the bacterial cells can now be identified and compared along different conditions. Despite some differences in FTIR spectra among bacterial strains, experimental conditions, or changes in microbiological parameters, the IR absorption bands between approximately 4,000 and 400 cm(-1) are mainly due to fundamental vibrational modes and can often be assigned to the same particular functional groups. In this chapter, an overview covering the different sample preparation protocols for infrared analysis of bacterial cells is given, alongside the basic principles of the technique, the procedures for calculating vibrational frequencies based on simple harmonic motion, and the advantages and disadvantages of FTIR spectroscopy for the analysis of microorganisms.

  12. Two-dimensional chirped-pulse Fourier transform microwave spectroscopy.

    PubMed

    Wilcox, David S; Hotopp, Kelly M; Dian, Brian C

    2011-08-18

    Two-dimensional (2D) correlation techniques are developed for chirped-pulse Fourier transform microwave (CP-FTMW) spectroscopy. The broadband nature of the spectrometer coupled with fast digital electronics permits the generation of arbitrary pulse sequences and simultaneous detection of the 8-18 GHz region of the microwave spectrum. This significantly increases the number of rotation transitions that can be simultaneously probed, as well as the bandwidth in both frequency dimensions. We theoretically and experimentally evaluate coherence transfer of three- and four-level systems to relate the method with previous studies. We then extend the principles of single-quantum and autocorrelation to incorporate broadband excitation and detection. Global connectivity of the rotational energy level structure is demonstrated through the transfer of multiple coherences in a single 2D experiment. Additionally, open-system effects are observed from irradiating many-level systems. Quadrature detection in the indirectly measured frequency dimension and phase cycling are also adapted for 2D CP-FTMW spectroscopy.

  13. Large Molecule Structures by Broadband Fourier Transform Molecular Rotational Spectroscopy

    NASA Astrophysics Data System (ADS)

    Evangelisti, Luca; Seifert, Nathan A.; Spada, Lorenzo; Pate, Brooks

    2016-06-01

    Fourier transform molecular rotational resonance spectroscopy (FT-MRR) using pulsed jet molecular beam sources is a high-resolution spectroscopy technique that can be used for chiral analysis of molecules with multiple chiral centers. The sensitivity of the molecular rotational spectrum pattern to small changes in the three dimensional structure makes it possible to identify diastereomers without prior chemical separation. For larger molecules, there is the additional challenge that different conformations of each diastereomer may be present and these need to be differentiated from the diastereomers in the spectral analysis. Broadband rotational spectra of several larger molecules have been measured using a chirped-pulse FT-MRR spectrometer. Measurements of nootkatone (C15H22O), cedrol (C15H26O), ambroxide (C16H28O) and sclareolide (C16H26O2) are presented. These spectra are measured with high sensitivity (signal-to-noise ratio near 1,000:1) and permit structure determination of the most populated isomers using isotopic analysis of the 13C and 18O isotopologues in natural abundance. The accuracy of quantum chemistry calculations to identify diastereomers and conformers and to predict the dipole moment properties needed for three wave mixing measurements is examined.

  14. Fourier-Transform Microwave Spectroscopy of HCCNSi and NCNSi

    NASA Astrophysics Data System (ADS)

    Thorwirth, S.; Kaiser, R. I.; McCarthy, M. C.; Crabtree, K. N.; Martinez, O., Jr.

    2013-06-01

    By means of Fourier transform microwave spectroscopy of a supersonic jet, the pure rotational spectra of the silicon-bearing chain molecules silaisocyanoacetylene, HCCNSi, and cyanosilaisocyanide, NCNSi, have been studied for the first time. The molecules were observed in low-current dc discharges through appropriate gas mixtures comprising CH_3CN/SiH_4 and cyanogen/SiH_4 heavily diluted in neon. Spectroscopic searches and identification were based on predictions from high-level quantum-chemical calculations at the CCSD(T) level of theory in combination with large basis sets. Excellent agreement between experimental and calculated molecular parameters is found. In addition to the parent isotopic species, rotational lines of rare isotopologs were also observed. Because of the close relationship of these two species to known astronomical molecules and due to their sizable dipole moments of μ=1.4 D (HCCNSi) and μ=5.4 D (NCNSi) both are plausible targets for future astronomical searches using large radio telescopes.

  15. Picolinic and isonicotinic acids: a Fourier transform microwave spectroscopy study.

    PubMed

    Peña, Isabel; Varela, Marcelino; Franco, Vanina G; López, Juan C; Cabezas, Carlos; Alonso, José L

    2014-12-04

    The rotational spectra of laser ablated picolinic and isonicotinic acids have been studied using broadband chirped pulse (CP-FTMW) and narrowband molecular beam (MB-FTMW) Fourier transform microwave spectroscopies. Two conformers of picolinic acid, s-cis-I and s-cis-II, and one conformer of isonicotinic acid have been identified through the analysis of their rotational spectra. The values of the inertial defect and the quadrupole coupling constants obtained for the most stable s-cis-I conformer of picolinic acid, evidence the formation of an O-H···N hydrogen bond between the acid group and the endocyclic N atom. The stabilization provided by this hydrogen bond compensates the destabilization energy due to the adoption of a -COOH trans configuration in this conformer. Its rs structure has been derived from the rotational spectra of several (13)C, (15)N, and (18)O species observed in their natural abundances. Mesomeric effects have been revealed by comparing the experimental values of the (14)N nuclear quadrupole coupling constants in the isomeric series of picolinic, isonicotinic, and nicotinic acids.

  16. Modulated Fourier Transform Raman Fiber-Optic Spectroscopy

    NASA Technical Reports Server (NTRS)

    Jensen, Brian J. (Inventor); Cooper, John B. (Inventor); Wise, Kent L. (Inventor)

    2000-01-01

    A modification to a commercial Fourier Transform (FT) Raman spectrometer is presented for the elimination of thermal backgrounds in the FT Raman spectra. The modification involves the use of a mechanical optical chopper to modulate the continuous wave laser, remote collection of the signal via fiber optics, and connection of a dual-phase digital-signal-processor (DSP) lock-in amplifier between the detector and the spectrometer's collection electronics to demodulate and filter the optical signals. The resulting Modulated Fourier Transform Raman Fiber-Optic Spectrometer is capable of completely eliminating thermal backgrounds at temperatures exceeding 300 C.

  17. 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)

  18. Broadband Mid-Infrared Comb-Resolved Fourier Transform Spectroscopy

    NASA Astrophysics Data System (ADS)

    Lee, Kevin; Mills, Andrew; Mohr, Christian; Jiang, Jie; Fermann, Martin; Maslowski, Piotr

    2014-06-01

    We report on a comb-resolved, broadband, direct-comb spectroscopy system in the mid-IR and its application to the detection of trace gases and molecular line shape analysis. By coupling an optical parametric oscillator (OPO), a 100 m multipass cell, and a high-resolution Fourier transform spectrometer (FTS), sensitive, comb-resolved broadband spectroscopy of dilute gases is possible. The OPO has radiation output at 3.1-3.7 and 4.5-5.5 μm. The laser repetition rate is scanned to arbitrary values with 1 Hz accuracy around 417 MHz. The comb-resolved spectrum is produced with an absolute frequency axis depending only on the RF reference (in this case a GPS disciplined oscillator), stable to 1 part in 10^9. The minimum detectable absorption is 1.6x10-6 wn Hz-1/2. The operating range of the experimental setup enables access to strong fundamental transitions of numerous molecular species for applications based on trace gas detection such as environmental monitoring, industrial gas calibration or medical application of human breath analysis. In addition to these capabilities, we show the application for careful line shape analysis of argon-broadened CO band spectra around 4.7 μm. Fits of the obtained spectra clearly illustrate the discrepancy between the measured spectra and the Voigt profile (VP), indicating the need to include effects such as Dicke narrowing and the speed-dependence of the collisional width and shift in the line shape model, as was shown in previous cw-laser studies. In contrast to cw-laser based experiments, in this case the entire spectrum (˜ 250 wn) covering the whole P and R branches can be measured in 16 s with 417 MHz resolution, decreasing the acquisition time by orders of magnitude. The parallel acquisition allows collection of multiple lines simultaneously, removing the correlation of possible temperature and pressure drifts. While cw-systems are capable of measuring spectra with higher precision, this demonstration opens the door for fast

  19. Fourier-Transform Raman Spectroscopy Of Biological Assemblies

    NASA Astrophysics Data System (ADS)

    Levin, Ira W.; Lewis, E. Neil

    1989-12-01

    Although the successful coupling of Raman scattered near-infrared radiation to a Michelson interferometer has recently created an outburst of intense interest in Fourier-transform (FT) Raman spectrometry," extended applications of the technique to macromolecular assemblies of biochemical and biophysical relevance have not progressed as rapidly as studies directed primarily at more conventional chemical characterizations. Since biological materials sampled with visible laser excitation sources typically emit a dominant fluorescence signal originating either from the intrinsic fluorescence of the molecular scatterer or from unrelenting contaminants, the use of near-infrared Nd:YAG laser excitation offers a convenient approach for avoiding this frequently overwhelming effect. In addition, the FT-Raman instrumentation provides a means of eliminating the deleterious resonance and decomposition effects often observed with the more accessible green and blue laser emissions. However, in choosing the incident near-infrared wavelength at, for example, 1064nm, the Raman scattered intensity decreases by factors of eighteen to forty from the Raman emissions induced by the shorter, visible excitations. Depending upon the experiment, this disadvantage is offset by the throughput and multiplex advantages afforded by the interferometric design. Thus, for most chemical systems, near-infrared FT-Raman spectroscopy, clearly provides a means for obtaining vibrational Raman spectra from samples intractable to the use of visible laser sources. In particular, for neat liquids, dilute solutions or polycrystalline materials, the ability to achieve high quality, reproducible spectra is, with moderate experience and perhaps relatively high laser powers, as straightforward as the conventional methods used to obtain Raman spectra with visible excitation and dispersive monochromators. In using near-infrared FT techniques to determine the Raman spectra of biological samples, one encounters new

  20. [Studies on normal and mildewy Auricularia auricular by Fourier transform infrared spectroscopy].

    PubMed

    Shi, You-ming; Liu, Gang; Sun, Yan-lin; Wei, Sheng-xian; Yan, Cui-qiong

    2011-03-01

    In order to verify the capability of Fourier transform infrared spectroscopy in food safety, Fourier transform infrared spectroscopy (FTIR) was used to obtain the spectra of normal and mildewy auricularia auricula, The result showed the frequency of hydroxyl and aliphatic absorption band in their spectra had evident differentia, with the dispersion being 23.31 and 13.41 cm(-1) respectively. The curve-fitting analysis was used for the fold peaks of hydroxyl and amido, and it presented that the content of hydroxyl and amido had evident change. The substances in the auricularia auricula generated chemical change, and Fourier transform infrared spectroscopy could show the differentia easily. The results show that Fourier transform infrared spectroscopy can provide valuable information about the auricularia auricula. It could be used as a reference method for identification of the normal and mildewy auricularia auricula.

  1. Chirped-Pulse Fourier Transform Microwave Spectroscopy of 3-VINYLBENZALDEHYDE

    NASA Astrophysics Data System (ADS)

    Smith, Miranda; Brown, Gordon G.

    2013-06-01

    The pure rotational spectrum of 3-vinylbenzaldehyde (3VBA) has been measured and assigned. Coker College's chirped-pulse Fourier transform microwave (CP-FTMW) spectrometer was used to measure the rotational spectrum of 3VBA in the 7.5 - 18.5 GHz region of the microwave spectrum. The results have been analyzed to discover the rotational constants and centrifugal distortion constants of four distinct conformations of 3VBA: cis,cis-, cis,trans-, trans,cis-, and trans,trans-3VBA. The experimental rotational constants have been compared to the results of ab initio calculations. The performance of Coker's CP-FTMW spectrometer will also be discussed.

  2. Fourier transform light scattering angular spectroscopy using digital inline holography.

    PubMed

    Kim, Kyoohyun; Park, YongKeun

    2012-10-01

    A simple and practical method for measuring the angle-resolved light scattering (ARLS) from individual objects is reported. Employing the principle of inline holography and a Fourier transform light scattering technique, both the static and dynamic scattering patterns from individual micrometer-sized objects can be effectively and quantitatively obtained. First, the light scattering measurements were performed on individual polystyrene beads, from which the refractive index and diameter of each bead were retrieved. Also, the measurements of the static and dynamic light scattering from intact human red blood cells are demonstrated. Using the present method, an existing microscope can be directly transformed into a precise instrument for ARLS measurements.

  3. Fiber-optic thermometer using Fourier transform spectroscopy

    NASA Technical Reports Server (NTRS)

    Beheim, Glenn; Sotomayor, Jorge L.; Flatico, Joseph M.; Azar, Massood T.

    1991-01-01

    An integrated-optic Mach-Zender interferometer is used as a Fourier transform spectrometer to analyze the input and output spectra of a temperature-sensing thin-film etalon. This configuration provides a high degree of immunity to the effects of changes in the source spectrum, and it readily permits the interrogation of a number of different sensors using a single spectrometer. In addition, this system has a potentially low cost because it uses optical communications hardware that may in the future be manufactured in large quantities.

  4. Process control using fiber optics and Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Kemsley, E. K.; Wilson, Reginald H.

    1992-03-01

    A process control system has been constructed using optical fibers interfaced to a Fourier transform infrared (FT-IR) spectrometer, to achieve remote spectroscopic analysis of food samples during processing. The multichannel interface accommodates six fibers, allowing the sequential observation of up to six samples. Novel fiber-optic sampling cells have been constructed, including transmission and attenuated total reflectance (ATR) designs. Different fiber types have been evaluated; in particular, plastic clad silica (PCS) and zirconium fluoride fibers. Processes investigated have included the dilution of fruit juice concentrate, and the addition of alcohol to fruit syrup. Suitable algorithms have been written which use the results of spectroscopic measurements to control and monitor the course of each process, by actuating devices such as valves and switches.

  5. Analysis and application of Fourier transform spectroscopy in atmospheric remote sensing

    NASA Technical Reports Server (NTRS)

    Park, J. H.

    1984-01-01

    An analysis method for Fourier transform spectroscopy is summarized with applications to various types of distortion in atmospheric absorption spectra. This analysis method includes the fast Fourier transform method for simulating the interferometric spectrum and the nonlinear least-squares method for retrieving the information from a measured spectrum. It is shown that spectral distortions can be simulated quite well and that the correct information can be retrieved from a distorted spectrum by this analysis technique.

  6. Enabling two-dimensional fourier transform electronic spectroscopy on quantum dots

    NASA Astrophysics Data System (ADS)

    Hill, Robert John, Jr.

    Colloidal semiconductor nanocrystals exhibit unique properties not seen in their bulk counterparts. Quantum confinement of carriers causes a size-tunable bandgap, making them attractive candidates for solar cells. Fundamental understanding of their spectra and carrier dynamics is obscured by inhomogeneous broadening arising from the size distribution. Because quantum dots have long excited state lifetimes and are sensitive to both air and moisture, there are many potential artifacts in femtosecond experiments. Two-dimensional electronic spectroscopy promises insight into the photo-physics, but required key instrumental advances. Optics that can process a broad bandwidth without distortion are required for a two-dimensional optical spectrometer. To control pathlength differences for femtosecond time delays, hollow retro-reflectors are used on actively stabilized delay lines in interferometers. The fabrication of rigid, lightweight, precision hollow rooftop retroreflectors that allow beams to be stacked while preserving polarization is described. The rigidity and low mass enable active stabilization of an interferometer to within 0.6 nm rms displacement, while the return beam deviation is sufficient for Fourier transform spectroscopy with a frequency precision of better than 1 cm -1. Keeping samples oxygen and moisture free while providing fresh sample between laser shots is challenging in an interferometer. A low-vibration spinning sample cell was designed and built to keep samples oxygen free for days while allowing active stabilization of interferometer displacement to ˜1 nm. Combining these technologies has enabled 2D short-wave infrared spectroscopy on colloidal PbSe nanocrystals. 2D spectra demonstrate the advantages of this key instrumentation while providing valuable insight into the low-lying electronic states of colloidal quantum dots.

  7. Two-dimensional Fourier transform ESR correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Gorcester, Jeff; Freed, Jack H.

    1988-04-01

    We describe our pulsed two-dimensional Fourier transform ESR experiment and demonstrate its applicabilty for the double resonance of motionally narrowed nitroxides. Multiple pulse irradiation of the entire nitroxide spectrum enables the correlation of two precessional periods, allowing observation of cross correlations between hyperfine lines introduced by magnetization transfer in the case of a three-pulse experiment (2D ELDOR), or coherence transfer in the case of a two-pulse experiment (COSY). Cross correlations are revealed by the presence of cross peaks which connect the autocorrelation lines appearing along the diagonal ω1=ω2. The amplitudes of these cross peaks are determined by the rates of magnetization transfer in the 2D ELDOR experiment. The density operator theory for the experiment is outlined and applied to the determination of Heisenberg exchange (HE) rates in 2,2,6,6-tetramethyl-4-piperidone-N-oxyl-d15 (PD-tempone) dissolved in toluene-d8. The quantitative accuracy of this experiment is established by comparison with the HE rate measured from the dependence of the spin echo T2 on nitroxide concentration.

  8. 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 ...

  9. PARTICULATE MATTER MEASUREMENTS USING OPEN-PATH FOURIER TRANSFORM INFRARED SPECTROSCOPY

    EPA Science Inventory

    Open-path Fourier transform infrared (OP-FT1R) spectroscopy is an accepted technology for measuring gaseous air contaminants. OP-FT1R absorbance spectra acquired during changing aerosols conditions reveal related changes in very broad baseline features. Usually, this shearing of ...

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

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

  11. Topics in Chemical Instrumentation: Fourier Transform-Infrared Spectroscopy: Part I. Instrumentation.

    ERIC Educational Resources Information Center

    Perkins, W. D.

    1986-01-01

    Discusses: (1) the design of the Fourier Transform-Infrared Spectroscopy (FT-IR) spectrometer; (2) the computation of the spectrum from the interferogram; and (3) the use of apodization. (Part II will discuss advantages of FT-IR over dispersive techniques and show applications of FT-IR to difficult spectroscopic measurements.) (JN)

  12. 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...

  13. Two-dimensional ultrafast fourier transform spectroscopy in the deep ultraviolet.

    PubMed

    Tseng, Chien-hung; Matsika, Spiridoula; Weinacht, Thomas C

    2009-10-12

    We demonstrate two-dimensional ultrafast fourier transform spectroscopy in the deep ultraviolet (approximately 260 nm) using an acousto-optic modulator based pulse shaper. The use of a pulse shaper in the ultraviolet allows for rapid scanning, high phase (time) stability (approximately 0.017 rad) and phase cycling. We present measurements on the DNA nucleobase Adenine.

  14. Fourier transform infrared spectroscopy as a surface science technique

    NASA Astrophysics Data System (ADS)

    Celio, Hugo; Trenary, Michael

    1998-06-01

    A central goal of modern surface science is to obtain atomic and molecular level information about the structural and chemical properties of solid surfaces. For many, if not most, problems in surface science it is necessary to work under ultra high vacuum (UHV) conditions to obtain meaningful and reproducible results. A wide array of highly specialized and hence expensive UHV surface sensitive techniques have been developed to probe the gas-solid interface. Most of these techniques rely on the finite penetration depth of charge particles to achieve surface sensitivity. In contrast, surface sensitivity can also be achieved with reflection absorption infrared spectroscopy using unmodified low-cost commercial FTIR spectrometers. In this paper we show how a variety of problems in surface chemistry can be effectively addressed with FTIR spectroscopy.

  15. Remote monitoring of volcanic gases using passive Fourier transform spectroscopy

    SciTech Connect

    Love, S.P.; Goff, F.; Counce, D.; Schmidt, S.C.; Siebe, C.; Delgado, H.

    1999-06-01

    Volcanic gases provide important insights on the internal workings of volcanoes and changes in their composition and total flux can warn of impending changes in a volcano`s eruptive state. In addition, volcanoes are important contributors to the earth`s atmosphere, and understanding this volcanic contribution is crucial for unraveling the effect of anthropogenic gases on the global climate. Studies of volcanic gases have long relied upon direct in situ sampling, which requires volcanologists to work on-site within a volcanic crater. In recent years, spectroscopic techniques have increasingly been employed to obtain information on volcanic gases from greater distances and thus at reduced risk. These techniques have included UV correlation spectroscopy (Cospec) for SO{sub 2} monitoring, the most widely-used technique, and infrared spectroscopy in a variety of configurations, both open- and closed-path. Francis et al. have demonstrated good results using the sun as the IR source. This solar occultation technique is quite useful, but puts rather strong restrictions on the location of instrument and is thus best suited to more accessible volcanoes. In order to maximize the flexibility and range of FTIR measurements at volcanoes, work over the last few years has emphasized techniques which utilize the strong radiance contrast between the volcanic gas plume and the sky. The authors have successfully employed these techniques at several volcanoes, including the White Island and Ruapehu volcanoes in New Zealand, the Kilauea volcano on Hawaii, and Mt. Etna in Italy. But Popocatepetl (5452 m), the recently re-awakened volcano 70 km southeast of downtown Mexico City, has provided perhaps the best examples to date of the usefulness of these techniques.

  16. Progress Towards Chirped-Pulse Fourier Transform Thz Spectroscopy

    NASA Astrophysics Data System (ADS)

    Douglass, Kevin O.; Plusquellic, David F.; Gerecht, Eyal

    2010-06-01

    New opportunities are provided by the development of higher power THz frequency multiplier sources, the development of a broadband Chirped-Pulse FTMW spectroscopy technique at microwave and mm Wave frequencies, and recently demonstrated heterodyne hot electron bolometer detection technology in the THz frequency region with near quantum noise-limited performance and high spectral resolution. Combining these three technologies and extending the chirped-pulse technique to 0.85 THz enables a host of new applications. NIST is currently pursing applications as a point sensor for greenhouse gases, volatile organic compounds, and potentially human breath. The generation and detection of phase stable chirped pulses at 850 GHz will be demonstrated. A description of the experimental setup and preliminary data will be presented for nitrous oxide. G.G. Brown, B.C. Dian, K.O. Douglass, S.M. Geyer, S. Shipman and B.H. Pate, Rev.Sci.Instrum. 79 (2008) 053103. E. Gerecht, D. Gu, L. You, K.S. Yngvesson, IEEE TRANSACTIONS ON MICROWAVE THEORY AND TECHNIQUES. 56, (2008) 1083.

  17. Using Fourier transform IR spectroscopy to analyze biological materials

    PubMed Central

    Baker, Matthew J; Trevisan, Júlio; Bassan, Paul; Bhargava, Rohit; Butler, Holly J; Dorling, Konrad M; Fielden, Peter R; Fogarty, Simon W; Fullwood, Nigel J; Heys, Kelly A; Hughes, Caryn; Lasch, Peter; Martin-Hirsch, Pierre L; Obinaju, Blessing; Sockalingum, Ganesh D; Sulé-Suso, Josep; Strong, Rebecca J; Walsh, Michael J; Wood, Bayden R; Gardner, Peter; Martin, Francis L

    2015-01-01

    IR spectroscopy is an excellent method for biological analyses. It enables the nonperturbative, label-free extraction of biochemical information and images toward diagnosis and the assessment of cell functionality. Although not strictly microscopy in the conventional sense, it allows the construction of images of tissue or cell architecture by the passing of spectral data through a variety of computational algorithms. Because such images are constructed from fingerprint spectra, the notion is that they can be an objective reflection of the underlying health status of the analyzed sample. One of the major difficulties in the field has been determining a consensus on spectral pre-processing and data analysis. This manuscript brings together as coauthors some of the leaders in this field to allow the standardization of methods and procedures for adapting a multistage approach to a methodology that can be applied to a variety of cell biological questions or used within a clinical setting for disease screening or diagnosis. We describe a protocol for collecting IR spectra and images from biological samples (e.g., fixed cytology and tissue sections, live cells or biofluids) that assesses the instrumental options available, appropriate sample preparation, different sampling modes as well as important advances in spectral data acquisition. After acquisition, data processing consists of a sequence of steps including quality control, spectral pre-processing, feature extraction and classification of the supervised or unsupervised type. A typical experiment can be completed and analyzed within hours. Example results are presented on the use of IR spectra combined with multivariate data processing. PMID:24992094

  18. Using Fourier transform IR spectroscopy to analyze biological materials.

    PubMed

    Baker, Matthew J; Trevisan, Júlio; Bassan, Paul; Bhargava, Rohit; Butler, Holly J; Dorling, Konrad M; Fielden, Peter R; Fogarty, Simon W; Fullwood, Nigel J; Heys, Kelly A; Hughes, Caryn; Lasch, Peter; Martin-Hirsch, Pierre L; Obinaju, Blessing; Sockalingum, Ganesh D; Sulé-Suso, Josep; Strong, Rebecca J; Walsh, Michael J; Wood, Bayden R; Gardner, Peter; Martin, Francis L

    2014-08-01

    IR spectroscopy is an excellent method for biological analyses. It enables the nonperturbative, label-free extraction of biochemical information and images toward diagnosis and the assessment of cell functionality. Although not strictly microscopy in the conventional sense, it allows the construction of images of tissue or cell architecture by the passing of spectral data through a variety of computational algorithms. Because such images are constructed from fingerprint spectra, the notion is that they can be an objective reflection of the underlying health status of the analyzed sample. One of the major difficulties in the field has been determining a consensus on spectral pre-processing and data analysis. This manuscript brings together as coauthors some of the leaders in this field to allow the standardization of methods and procedures for adapting a multistage approach to a methodology that can be applied to a variety of cell biological questions or used within a clinical setting for disease screening or diagnosis. We describe a protocol for collecting IR spectra and images from biological samples (e.g., fixed cytology and tissue sections, live cells or biofluids) that assesses the instrumental options available, appropriate sample preparation, different sampling modes as well as important advances in spectral data acquisition. After acquisition, data processing consists of a sequence of steps including quality control, spectral pre-processing, feature extraction and classification of the supervised or unsupervised type. A typical experiment can be completed and analyzed within hours. Example results are presented on the use of IR spectra combined with multivariate data processing.

  19. Perspective: The first ten years of broadband chirped pulse Fourier transform microwave spectroscopy.

    PubMed

    Park, G Barratt; Field, Robert W

    2016-05-28

    Since its invention in 2006, the broadband chirped pulse Fourier transform spectrometer has transformed the field of microwave spectroscopy. The technique enables the collection of a ≥10 GHz bandwidth spectrum in a single shot of the spectrometer, which allows broadband, high-resolution microwave spectra to be acquired several orders of magnitude faster than what was previously possible. We discuss the advantages and challenges associated with the technique and look back on the first ten years of chirped pulse Fourier transform spectroscopy. In addition to enabling faster-than-ever structure determination of increasingly complex species, the technique has given rise to an assortment of entirely new classes of experiments, ranging from chiral sensing by three-wave mixing to microwave detection of multichannel reaction kinetics. However, this is only the beginning. Future generations of microwave experiments will make increasingly creative use of frequency-agile pulse sequences for the coherent manipulation and interrogation of molecular dynamics.

  20. Fourier-transform microwave spectroscopy of dimethyl-substituted Criegee intermediate (CH3)2COO.

    PubMed

    Nakajima, Masakazu; Endo, Yasuki

    2016-12-28

    Pure rotational transitions of the dimethyl-substituted Criegee intermediate (dimethyl carbonyl oxide, acetone oxide), (CH3)2COO, were observed in the discharge plasma of a C(CH3)2I2/O2 gas mixture by Fourier-transform microwave spectroscopy. The observed spectra show small splittings due to the internal rotations of the two methyl groups. Precise rotational constants of the molecule and the barrier heights of the methyl internal rotations were experimentally determined.

  1. Remote Quantification of Smokestack Total Effluent Mass Flow Rates Using Imaging Fourier-Transform Spectroscopy

    DTIC Science & Technology

    2011-03-01

    IMAGING FOURIER-TRANSFORM SPECTROSCOPY I. Introduction The passive optical remote sensing of chemical plumes is a well established field, and Fourier...increasing portability of the tech- nology this technique could eventually be applied to examine plumes of interest to the Department of Defense. Research ...forward using the technique. 2 Document structure Chapter II of this document presents a review of research critical to this work. Various remote

  2. Metabolic fingerprinting of lichen Usnea baileyi by Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Bakar, Siti Zaharah Abu; Latip, Jalifah; bin Din, Laily; Samsuddin, Mohd Wahid

    2014-09-01

    The lichen Usnea baileyi collected from different environments was characterised using Fourier transform infrared spectroscopy. This preliminary study was done to determine the effects of different environment populations on U. baileyi chemical composition. Results showed that the absorbance peaks of Golf Course 2 (GCU2) are more intense compared to Taman Awana (TA), Jalan Awana (JA) and Jalan Gohtong (JG). U. baileyi contains of dibenzofurans, depsides, depsidones, xanthones and terpenoids.

  3. Lime kiln source characterization: Lime manufacturing industry Fourier transform infrared spectroscopy. Final report

    SciTech Connect

    Toney, M.L.

    1999-07-01

    The purpose of this testing program is to obtain uncontrolled and controlled hydrogen chloride (HCl) and speciated hydrocarbon Hazardous Air Pollutants (HAPs) emissions data from lime production plants to support a national emission standard for hazardous air pollutants (NESHAP). This report presents data from the Fourier Transform Infrared Spectroscopy (FTIR) measurements. FTIR source testing was conducted for the following purposes: Quantify HCl emission levels; and Gather screening (i.e., qualitative) data on other HAP emissions.

  4. Fourier transform infrared spectroscopy and Raman spectroscopy as tools for identification of steryl ferulates.

    PubMed

    Mandak, Eszter; Zhu, Dan; Godany, Tamas A; Nyström, Laura

    2013-03-13

    Steryl ferulates are a mixture of minor bioactive compounds, possessing well-established health benefits. However, individual steryl ferulate species show structural differences, which seem to substantially influence their health-promoting potential. In this study, we tested Fourier transform infrared (FTIR) spectroscopy and Raman spectroscopy, as potential tools in the identification of steryl ferulates. On the basis of our spectral data obtained from various individual steryl ferulates and steryl ferulate mixtures extracted from rice (γ-oryzanol), corn bran, and wheat bran, we provide comprehensive peak assignment tables for both FTIR and Raman. With the help of FTIR spectroscopy, structural differences between individual steryl ferulates were possible to identify, such as the presence of the cyclopropane ring and additional differences in the side chain of the sterane skeleton. Data obtained with Raman spectroscopy provided us with a control for FTIR peak assignment and also with some additional information on the samples. However, detecting structural differences between steryl ferulates was not possible with this method. We consider that FTIR spectroscopy alone or combined with Raman provides detailed data on the structures of steryl ferulates. Moreover, thorough peak assignment tables presented in this study could prove to be helpful tools when identifying steryl ferulates, especially as a group, in future studies.

  5. Exploiting high resolution Fourier transform spectroscopy to inform the development of a quantum cascade laser based explosives detection systems

    NASA Astrophysics Data System (ADS)

    Carlysle, Felicity; Nic Daeid, Niamh; Normand, Erwan; McCulloch, Michael

    2012-10-01

    Fourier Transform infrared spectroscopy (FTIR) is regularly used in forensic analysis, however the application of high resolution Fourier Transform infrared spectroscopy for the detection of explosive materials and explosive precursors has not been fully explored. This project aimed to develop systematically a protocol for the analysis of explosives and precursors using Fourier Transform infrared spectroscopy and basic data analysis to enable the further development of a quantum cascade laser (QCL) based airport detection system. This paper details the development of the protocol and results of the initial analysis of compounds of interest.

  6. Fourier Transform Ultrasound Spectroscopy for the determination of wave propagation parameters.

    PubMed

    Pal, Barnana

    2017-01-01

    The reported results for ultrasonic wave attenuation constant (α) in pure water show noticeable inconsistency in magnitude. A "Propagating-Wave" model analysis of the most popular pulse-echo technique indicates that this is a consequence of the inherent wave propagation characteristics in a bounded medium. In the present work Fourier Transform Ultrasound Spectroscopy (FTUS) is adopted to determine ultrasonic wave propagation parameters, the wave number (k) and attenuation constant (α) at 1MHz frequency in tri-distilled water at room temperature (25°C). Pulse-echo signals obtained under same experimental conditions regarding the exciting input signal and reflecting boundary wall of the water container for various lengths of water columns are captured. The Fast Fourier Transform (FFT) components of the echo signals are taken to compute k, α and r, the reflection constant at the boundary, using Oak Ridge and Oxford method. The results are compared with existing literature values.

  7. 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...

  8. Chirped-Pulse Fourier Transform Microwave Spectroscopy of Meta-Chlorobenzaldehyde

    NASA Astrophysics Data System (ADS)

    Arnold, Sean T.; Garrett, Jessica A.; Brown, Gordon G.

    2013-06-01

    The pure rotational spectrum of meta-chlorobenzaldehyde (m-ClBA) has been measured from 8 - 18.5 GHz by chirped-pulse Fourier transform microwave (CP-FTMW) spectroscopy. The spectrum has been analyzed to discover the presence of two conformations of m-ClBA in the free jet expansion. For each conformation the rotational constants, the centrifugal distortion constants, and the nuclear quadrupole coupling constants have been found for both the ^{35}Cl and the ^{37}Cl isotopologue. The rotational constants and the nuclear quadrupole coupling constants have been compared to ab initio calculations performed using the Gaussian 03W software package.

  9. Fourier-transform microwave spectroscopy of a halogen substituted Criegee intermediate ClCHOO

    NASA Astrophysics Data System (ADS)

    Cabezas, Carlos; Guillemin, Jean-Claude; Endo, Yasuki

    2016-11-01

    Pure rotational spectra of the chloro-substituted Criegee intermediate (ClCHOO) were observed by Fourier-transform microwave spectroscopy. Two conformers (syn and anti) of the isolated molecule were identified from the rotational spectra of the parent and 37Cl and 13C isotopologues detected in natural abundance. Rotational constants, centrifugal distortion constants, and all components of the nuclear quadrupole coupling tensor were determined for both conformers. Structural features of the molecule have been rationalized with supporting ab initio calculations and the natural bond orbital analysis, which suggest that the conformational preferences are driven by hyperconjugative effects.

  10. Fourier-transform microwave spectroscopy of a halogen substituted Criegee intermediate ClCHOO.

    PubMed

    Cabezas, Carlos; Guillemin, Jean-Claude; Endo, Yasuki

    2016-11-14

    Pure rotational spectra of the chloro-substituted Criegee intermediate (ClCHOO) were observed by Fourier-transform microwave spectroscopy. Two conformers (syn and anti) of the isolated molecule were identified from the rotational spectra of the parent and (37)Cl and (13)C isotopologues detected in natural abundance. Rotational constants, centrifugal distortion constants, and all components of the nuclear quadrupole coupling tensor were determined for both conformers. Structural features of the molecule have been rationalized with supporting ab initio calculations and the natural bond orbital analysis, which suggest that the conformational preferences are driven by hyperconjugative effects.

  11. Fourier-transform microwave spectroscopy of an alkyl substituted Criegee intermediate anti-CH3CHOO

    NASA Astrophysics Data System (ADS)

    Nakajima, Masakazu; Yue, Qiang; Endo, Yasuki

    2015-04-01

    Pure rotational transitions of the anti-form of the simplest alkyl-substituted Criegee intermediate, anti-CH3CHOO, were observed by Fourier-transform microwave spectroscopy. The observed transition frequencies in the A and E levels of the ground vibrational state were analyzed together, and molecular constants including parameters which characterize the internal rotation of the methyl rotor were determined. The experimentally determined barrier height of the three-fold potential for the methyl internal rotation is 399.1 cm-1, less than a half of that of the other conformer, syn-CH3CHOO (Nakajima and Endo, 2014).

  12. Rheo-Optical Fourier-Transform Infrared Spectroscopy Of Polyamide Elastomers

    NASA Astrophysics Data System (ADS)

    Dekiert, S.; Siesler, H. W.; Lohmar, J.

    1989-12-01

    The potential of rhea-optical Fourier-Transform infrared (FTIR) spectroscopy is demonstrated with reference to the characterization of segmental orientation during cyclic elongation-recovery procedures of poly(ether-ester)amides based on chain-extended polyamide 12 (hard segments) and oligotetrahydrofuran (soft segments). The rheo-optical data show that the soft and hard segments deform by different orientation mechanisms. Thus, the soft segments exhibit positive chain alignment during loading and desorientation upon unloading. The deformation of the hard segments is characterized by an initial transverse orientation with a subsequent reorganization of their morphology.

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

    PubMed Central

    Niece, Krista L.

    2015-01-01

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

  14. A highly linear superconducting bolometer for quantitative THz Fourier transform spectroscopy.

    PubMed

    Kehrt, Mathias; Monte, Christian; Beyer, Jörn; Hollandt, Jörg

    2015-05-04

    A superconducting transition edge sensor (TES) bolometer operating in the spectral range from 0.1 THz to 3 THz was designed. It is especially intended for Fourier transform spectroscopy and features a higher dynamic range and a highly linear response at a similar response compared to commercially available silicon composite bolometers. The design is based on a thin film metal mesh absorber, a superconducting thermistor and Si3N4 membrane technology. A prototype was set up, characterized and successfully used in first applications.

  15. A prototype stationary Fourier transform spectrometer for near-infrared absorption spectroscopy.

    PubMed

    Li, Jinyang; Lu, Dan-feng; Qi, Zhi-mei

    2015-09-01

    A prototype stationary Fourier transform spectrometer (FTS) was constructed with a fiber-coupled lithium niobate (LiNbO3) waveguide Mach-Zehnder interferometer (MZI) for the purpose of rapid on-site spectroscopy of biological and chemical measurands. The MZI contains push-pull electrodes for electro-optic modulation, and its interferogram as a plot of intensity against voltage was obtained by scanning the modulating voltage from -60 to +60 V in 50 ms. The power spectrum of input signal was retrieved by Fourier transform processing of the interferogram combined with the wavelength dispersion of half-wave voltage determined for the MZI used. The prototype FTS operates in the single-mode wavelength range from 1200 to 1700 nm and allows for reproducible spectroscopy. A linear concentration dependence of the absorbance at λmax = 1451 nm for water in ethanolic solution was obtained using the prototype FTS. The near-infrared spectroscopy of solid samples was also implemented, and the different spectra obtained with different materials evidenced the chemical recognition capability of the prototype FTS. To make this prototype FTS practically applicable, work on improving its spectral resolution by increasing the maximum optical path length difference is in progress.

  16. Fourier transform spectroscopy in the vibrational fingerprint region with a birefringent interferometer.

    PubMed

    Réhault, J; Borrego-Varillas, R; Oriana, A; Manzoni, C; Hauri, C P; Helbing, J; Cerullo, G

    2017-02-20

    We introduce a birefringent interferometer for Fourier transform (FT) spectroscopy in the mid-infrared, covering the vibrational fingerprint region (5-10 µm, 1000-2000 cm-1), which is crucial for molecular identification. Our interferometer employs the crystal calomel (Hg2Cl2), which combines high birefringence (ne-no≈0.55) with a broad transparency range (0.38-20 µm). We adopt a design based on birefringent wedges, which is simple and compact and guarantees excellent delay accuracy and long-term stability. We demonstrate FTIR spectroscopy, with a frequency resolution of 3 cm-1, as well as two-dimensional IR (2DIR) spectroscopy. Our setup can be extended to other spectroscopic modalities such as vibrational circular dichroism and step-scan FT spectroscopy.

  17. 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

  18. Fourier transform infrared spectroscopy and near infrared spectroscopy for the quantification of defects in roasted coffees.

    PubMed

    Craig, Ana Paula; Franca, Adriana S; Oliveira, Leandro S; Irudayaraj, Joseph; Ileleji, Klein

    2015-03-01

    The coffee strip-picking harvesting method, preferred in Brazil, results in high percentages of immature and overripe beans, as the fruits in a single tree branch do not reach ripeness at the same time. This practice, together with inappropriate processing and storage conditions, contribute to the production of high amounts of defective coffee beans in Brazil, which upon roasting will impart negative sensory aspects to the beverage. Therefore, the development of analytical methodologies that will enable the discrimination and quantification of defective and non-defective coffees after roasting is rather desirable. Given that infrared spectroscopy has been successfully applied to coffee analysis, the objective of this work was to evaluate and to compare the performances of Fourier transform infrared (FTIR) and near infrared (NIR) spectroscopies for the quantification of defective beans in roasted coffees. Defective and non-defective Arabica coffee beans were manually selected, roasted, ground and sieved. Mixtures of defective and non-defective roasted and ground coffees were produced and analyzed, with % defects ranging from 0% to 30%. FTIR and NIR spectra were recorded, respectively, within a range of 3100-800 cm(-1) and 1200-2400 nm and submitted to mathematical processing. Quantitative models were developed by partial least squares regression (PLSR). Excellent predictive results were obtained indicating that defective coffees could be satisfactorily quantified. The correlation coefficients and the root mean squared errors of validation for the FTIR and NIR models developed to quantify the amount of defective roasted coffees mixed with non-defective ones were, respectively, as high as 0.891 and as low as 0.032, and as high as 0.953 and as low as 0.026. A comparison between the two techniques indicated that NIR provided more robust models.

  19. Content measurement of textile mixture by Fourier transform near infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Liu, Li; Yan, Li; Xie, Yaocheng; Li, Songzhang; Xia, Ge; Zhou, Libin

    2009-11-01

    A new method for accurate measurement of content of textile mixture based on 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. The wavelet transform (WT) was utilized for the spectra data compression. From the linear and nonlinear perspective, multivariable linear regression (MLR) model based on the Lambert - Beer's law and back propagation (BP) neural network model based on WT were developed. It indicates that the prediction accuracy of WT-ca3-BP network model is 2% for calibration sample and 4% for validation sample, which is much higher than the MLR model and is suitable for the prediction of unknown samples. On the basis of not changing the structure of the WT-ca3-BP network model, calibration and validation samples were utilized fully to be re-set to new calibration samples, which upgraded this model. The upgraded WT-ca3-BP network model was applied to predict unknown samples. Experimental results show that this approach based on Fourier transform Near Infrared Spectroscopy can be used to quantitative analysis for textile fiber.

  20. [Application of Fourier transform infrared spectroscopy in identification of wine spoilage].

    PubMed

    Zhao, Xian-De; Dong, Da-Ming; Zheng, Wen-Gang; Jiao, Lei-Zi; Lang, Yun

    2014-10-01

    In the present work, fresh and spoiled wine samples from three wines produced by different companies were studied u- sing Fourier transform infrared (FTIR) spectroscopy. We analyzed the physicochemical property change in the process of spoil- age, and then, gave out the attribution of some main FTIR absorption peaks. A novel determination method was explored based on the comparisons of some absorbance ratios at different wavebands although the absorbance ratios in this method were relative. Through the compare of the wine spectra before and after spoiled, the authors found that they were informative at the bands of 3,020~2,790, 1,760~1,620 and 1,550~800 cm(-1). In order to find the relation between these informative spectral bands and the wine deterioration and achieve the discriminant analysis, chemometrics methods were introduced. Principal compounds analysis (PCA) and soft independent modeling of class analogy (SIMCA) were used for classifying different-quality wines. And partial least squares discriminant analysis (PLS-DA) was applied to identify spoiled wines and good wines. Results showed that FTIR technique combined with chemometrics methods could effectively distinguish spoiled wines from fresh samples. The effect of classification at the wave band of 1 550-800 cm(-1) was the best. The recognition rate of SIMCA and PLSDA were respectively 94% and 100%. This study demonstrates that Fourier transform infrared spectroscopy is an effective tool for monitoring red wine's spoilage and provides theoretical support for developing early-warning equipments.

  1. Geographical traceability of Marsdenia tenacissima by Fourier transform infrared spectroscopy and chemometrics

    NASA Astrophysics Data System (ADS)

    Li, Chao; Yang, Sheng-Chao; Guo, Qiao-Sheng; Zheng, Kai-Yan; Wang, Ping-Li; Meng, Zhen-Gui

    2016-01-01

    A combination of Fourier transform infrared spectroscopy with chemometrics tools provided an approach for studying Marsdenia tenacissima according to its geographical origin. A total of 128 M. tenacissima samples from four provinces in China were analyzed with FTIR spectroscopy. Six pattern recognition methods were used to construct the discrimination models: support vector machine-genetic algorithms, support vector machine-particle swarm optimization, K-nearest neighbors, radial basis function neural network, random forest and support vector machine-grid search. Experimental results showed that K-nearest neighbors was superior to other mathematical algorithms after data were preprocessed with wavelet de-noising, with a discrimination rate of 100% in both the training and prediction sets. This study demonstrated that FTIR spectroscopy coupled with K-nearest neighbors could be successfully applied to determine the geographical origins of M. tenacissima samples, thereby providing reliable authentication in a rapid, cheap and noninvasive way.

  2. Stress degradation studies of nelfinavir mesylate by Fourier transform infrared spectroscopy.

    PubMed

    Singh, Parul; Mehrotra, Ranjana; Bakhshi, A K

    2010-11-02

    Nelfinavir mesylate is the first nonpeptidic protease inhibitor available in pediatric formulation. In the present paper the stability of nelfinavir mesylate under different stress conditions is evaluated using Fourier transform infrared spectroscopy. The drug is subjected to thermal degradation, photodegradation, acid hydrolysis, base hydrolysis and oxidation as per ICH guidelines. Differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), X-ray diffraction (XRD) and high performance liquid chromatography (HPLC) are carried out to support the implementation of infrared spectroscopy for the stability studies of nelfinavir mesylate. Significant changes are observed in the IR spectra collected after exposing the drug to thermal radiations, acid and base hydrolysis and oxidative degradation. No change is observed in the spectra of the drug after exposing it to sunlight indicating the good photostability of nelfinavir mesylate. The results of infrared spectroscopy agree well with that of other complementary techniques as DSC, TGA, XRD and HPLC.

  3. Studies of Photosynthetic Energy and Charge Transfer by Two-dimensional Fourier transform electronic spectroscopy

    NASA Astrophysics Data System (ADS)

    Ogilvie, Jennifer

    2010-03-01

    Two-dimensional (2D) Fourier transform electronic spectroscopy has recently emerged as a powerful tool for the study of energy transfer in complex condensed-phase systems. Its experimental implementation is challenging but can be greatly simplified by implementing a pump-probe geometry, where the two phase-stable collinear pump pulses are created with an acousto-optic pulse-shaper. This approach also allows the use of a continuum probe pulse, expanding the available frequency range of the detection axis and allowing studies of energy transfer and electronic coupling over a broad range of frequencies. We discuss several benefits of 2D electronic spectroscopy and present 2D data on the D1-D2 reaction center complex of Photosystem II from spinach. We discuss the ability of 2D spectroscopy to distinguish between current models of energy and charge transfer in this system.

  4. Geographical traceability of Marsdenia tenacissima by Fourier transform infrared spectroscopy and chemometrics.

    PubMed

    Li, Chao; Yang, Sheng-Chao; Guo, Qiao-Sheng; Zheng, Kai-Yan; Wang, Ping-Li; Meng, Zhen-Gui

    2016-01-05

    A combination of Fourier transform infrared spectroscopy with chemometrics tools provided an approach for studying Marsdenia tenacissima according to its geographical origin. A total of 128 M. tenacissima samples from four provinces in China were analyzed with FTIR spectroscopy. Six pattern recognition methods were used to construct the discrimination models: support vector machine-genetic algorithms, support vector machine-particle swarm optimization, K-nearest neighbors, radial basis function neural network, random forest and support vector machine-grid search. Experimental results showed that K-nearest neighbors was superior to other mathematical algorithms after data were preprocessed with wavelet de-noising, with a discrimination rate of 100% in both the training and prediction sets. This study demonstrated that FTIR spectroscopy coupled with K-nearest neighbors could be successfully applied to determine the geographical origins of M. tenacissima samples, thereby providing reliable authentication in a rapid, cheap and noninvasive way.

  5. Identification of Propionibacteria to the species level using Fourier transform infrared spectroscopy and artificial neural networks.

    PubMed

    Dziuba, B

    2013-01-01

    Fourier transform infrared spectroscopy (FTIR) and artificial neural networks (ANN's) were used to identify species of Propionibacteria strains. The aim of the study was to improve the methodology to identify species of Propionibacteria strains, in which the differentiation index D, calculated based on Pearson's correlation and cluster analyses were used to describe the correlation between the Fourier transform infrared spectra and bacteria as molecular systems brought unsatisfactory results. More advanced statistical methods of identification of the FTIR spectra with application of artificial neural networks (ANN's) were used. In this experiment, the FTIR spectra of Propionibacteria strains stored in the library were used to develop artificial neural networks for their identification. Several multilayer perceptrons (MLP) and probabilistic neural networks (PNN) were tested. The practical value of selected artificial neural networks was assessed based on identification results of spectra of 9 reference strains and 28 isolates. To verify results of isolates identification, the PCR based method with the pairs of species-specific primers was used. The use of artificial neural networks in FTIR spectral analyses as the most advanced chemometric method supported correct identification of 93% bacteria of the genus Propionibacterium to the species level.

  6. Fourier transform infrared spectroscopy approach for measurements of photoluminescence and electroluminescence in mid-infrared.

    PubMed

    Zhang, Y G; Gu, Y; Wang, K; Fang, X; Li, A Z; Liu, K H

    2012-05-01

    An improved Fourier transform infrared spectroscopy approach adapting to photoluminescence and electroluminescence measurements in mid-infrared has been developed, in which diode-pumped solid-state excitation lasers were adopted for photoluminescence excitation. In this approach, three different Fourier transform infrared modes of rapid scan, double modulation, and step scan were software switchable without changing the hardware or connections. The advantages and limitations of each mode were analyzed in detail. Using this approach a group of III-V and II-VI samples from near-infrared extending to mid-infrared with photoluminescence intensities in a wider range have been characterized at room temperature to demonstrate the validity and overall performances of the system. The weaker electroluminescence of quantum cascade lasers in mid-infrared band was also surveyed at different resolutions. Results show that for samples with relatively strong photoluminescence or electroluminescence out off the background, rapid scan mode is the most preferable. For weaker photoluminescence or electroluminescence overlapped with background, double modulation is the most effective mode. To get a better signal noise ratio when weaker photoluminescence or electroluminescence signal has been observed in double modulation mode, switching to step scan mode should be an advisable option despite the long data acquiring time and limited resolution.

  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. Fourier-transform infrared spectroscopy (FTIR) analysis of triclinic and hexagonal birnessites.

    PubMed

    Ling, Florence T; Post, Jeffrey E; Heaney, Peter J; Kubicki, James D; Santelli, Cara M

    2017-05-05

    The characterization of birnessite structures is particularly challenging for poorly crystalline materials of biogenic origin, and a determination of the relative concentrations of triclinic and hexagonal birnessite in a mixed assemblage has typically required synchrotron-based spectroscopy and diffraction approaches. In this study, Fourier-transform infrared spectroscopy (FTIR) is demonstrated to be capable of differentiating synthetic triclinic Na-birnessite and synthetic hexagonal H-birnessite. Furthermore, IR spectral deconvolution of peaks resulting from MnO lattice vibrations between 400 and 750cm(-1) yield results comparable to those obtained by linear combination fitting of synchrotron X-ray absorption fine structure (EXAFS) data when applied to known mixtures of triclinic and hexagonal birnessites. Density functional theory (DFT) calculations suggest that an infrared absorbance peak at ~1628cm(-1) may be related to OH vibrations near vacancy sites. The integrated intensity of this peak may show sensitivity to vacancy concentrations in the Mn octahedral sheet for different birnessites.

  9. 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.

  10. 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.

  11. 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.

  12. Rapid detection of foodborne microorganisms on food surface using Fourier transform Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Yang, Hong; Irudayaraj, Joseph

    2003-02-01

    Fourier transform (FT) Raman spectroscopy was used for non-destructive characterization and differentiation of six different microorganisms including the pathogen Escherichia coli O157:H7 on whole apples. Mahalanobis distance metric was used to evaluate and quantify the statistical differences between the spectra of six different microorganisms. The same procedure was extended to discriminate six different strains of E. coli. The FT-Raman procedure was not only successful in discriminating the different E. coli strain but also accurately differentiated the pathogen from non-pathogens. Results demonstrate that FT-Raman spectroscopy can be an excellent tool for rapid examination of food surfaces for microorganism contamination and for the classification of microbial cultures.

  13. a Study of 4,4-DIMETHYLAMINOBEZONITRILE by Chirped-Pulsed Fourier Transform Microwave Spectroscopy

    NASA Astrophysics Data System (ADS)

    Bird, Ryan G.; Alstadt, Valerie J.; Pratt, David W.; Neill, Justin L.; Pate, Brooks H.

    2010-06-01

    The ground state rotational spectrum of 4,4-dimethylaminobenzonitrile (DMABN) was studied using chirped-pulsed Fourier transform microwave spectroscopy (CP-FTMW). The rotational spectrum from 6.5 to 18 GHz was collected using a compilation of 250 MHz chirped pulses and pieced together. DMABN is widely known as an important model for excited state twisted intramolecular charge transfer dynamics. It has been previously studied in our group using high resolution electronic spectroscopy, in which a strong coupling between methyl group internal rotation and overall rotation was discovered. We have recently determined that these couplings are not present in the ground state spectrum. The ground state structure and nuclear quadrupole coupling terms will also be discussed.

  14. Fourier transform mid infrared spectroscopy applications for monitoring the structural plasticity of plant cell walls

    PubMed Central

    Largo-Gosens, Asier; Hernández-Altamirano, Mabel; García-Calvo, Laura; Alonso-Simón, Ana; Álvarez, Jesús; Acebes, José L.

    2014-01-01

    Fourier transform mid-infrared (FT-MIR) spectroscopy has been extensively used as a potent, fast and non-destructive procedure for analyzing cell wall architectures, with the capacity to provide abundant information about their polymers, functional groups, and in muro entanglement. In conjunction with multivariate analyses, this method has proved to be a valuable tool for tracking alterations in cell walls. The present review examines recent progress in the use of FT-MIR spectroscopy to monitor cell wall changes occurring in muro as a result of various factors, such as growth and development processes, genetic modifications, exposition or habituation to cellulose biosynthesis inhibitors and responses to other abiotic or biotic stresses, as well as its biotechnological applications. PMID:25071791

  15. Complete quality analysis of commercial surface-active products by Fourier-transform near infrared spectroscopy.

    PubMed

    Martínez-Aguilar, Juan Fco; Ibarra-Montaño, Emma L

    2007-10-15

    Using proper calibration data Fourier-transform near infrared spectroscopy is used for developing multivariate calibrations for different analytical determinations routinely used in the surfactants industry. Four products were studied: oleyl-cetyl alcohol polyethoxylated, cocamidopropyl betaine (CAPB), sodium lauryl sulfate (SLS) and nonylphenol polyethoxylated (NPEO). Calibrations for major as well as very low concentrated compounds were achieved and every model was validated through linearity, bias, accuracy and precision tests, showing good results and the viability of NIR spectroscopy as a full quality control method for this products. Duplicate and complete analysis on a single sample takes at most 3min, requiring neither sample preparation nor the use of reagents. The analytical reference procedures involved in this work represent the typical ones used in the industry and the NIR method shows good results in the analysis of components with weight concentrations less than 1%.

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

    NASA Astrophysics Data System (ADS)

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

    2016-02-01

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

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

    PubMed

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

    2015-02-05

    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.

  18. Segmented chirped-pulse Fourier transform submillimeter spectroscopy for broadband gas analysis.

    PubMed

    Neill, Justin L; Harris, Brent J; Steber, Amanda L; Douglass, Kevin O; Plusquellic, David F; Pate, Brooks H

    2013-08-26

    Chirped-pulse Fourier transform spectroscopy has recently been extended to millimeter wave spectroscopy as a technique for the characterization of room-temperature gas samples. Here we present a variation of this technique that significantly reduces the technical requirements on high-speed digital electronics and the data throughput, with no reduction in the broadband spectral coverage and no increase in the time required to reach a given sensitivity level. This method takes advantage of the frequency agility of arbitrary waveform generators by utilizing a series of low-bandwidth chirped excitation pulses paired in time with a series of offset single frequency local oscillators, which are used to detect the molecular free induction decay signals in a heterodyne receiver. A demonstration of this technique is presented in which a 67 GHz bandwidth spectrum of methanol (spanning from 792 to 859 GHz) is acquired in 58 μs.

  19. Fourier Transform Infrared Spectroscopy (FTIR) as a Tool for the Identification and Differentiation of Pathogenic Bacteria.

    PubMed

    Zarnowiec, Paulina; Lechowicz, Łukasz; Czerwonka, Grzegorz; Kaca, Wiesław

    2015-01-01

    Methods of human bacterial pathogen identification need to be fast, reliable, inexpensive, and time efficient. These requirements may be met by vibrational spectroscopic techniques. The method that is most often used for bacterial detection and identification is Fourier transform infrared spectroscopy (FTIR). It enables biochemical scans of whole bacterial cells or parts thereof at infrared frequencies (4,000-600 cm(-1)). The recorded spectra must be subsequently transformed in order to minimize data variability and to amplify the chemically-based spectral differences in order to facilitate spectra interpretation and analysis. In the next step, the transformed spectra are analyzed by data reduction tools, regression techniques, and classification methods. Chemometric analysis of FTIR spectra is a basic technique for discriminating between bacteria at the genus, species, and clonal levels. Examples of bacterial pathogen identification and methods of differentiation up to the clonal level, based on infrared spectroscopy, are presented below.

  20. Authentication of canned fish packing oils by means of Fourier transform infrared spectroscopy.

    PubMed

    Dominguez-Vidal, Ana; Pantoja-de la Rosa, Jaime; Cuadros-Rodríguez, Luis; Ayora-Cañada, María José

    2016-01-01

    The authentication of packing oil from commercial canned tuna and other tuna-like fish species was examined by means of attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) and chemometrics. Using partial least squares discriminant analysis (PLS-DA), it was possible to differentiate olive oil from seed oils. Discrimination of olive oil from high-oleic sunflower oil was possible, despite the latter having a degree of unsaturation more similar to olive oil than to sunflower oil. However, in the samples analyzed, sunflower oil could not be differentiated clearly from those labeled with the generic term "vegetable oil". Furthermore, the authentication of extra virgin olive oil, although more difficult, could be achieved using ATR-FTIR spectroscopy. The method could be applied regardless of fish type, without interference from fish lipids.

  1. 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.

  2. Fourier transform microwave spectroscopy of chemical-warfare agents and their synthetic precursors

    NASA Astrophysics Data System (ADS)

    Hight Walker, Angela R.; Suenram, Richard D.; Samuels, Alan C.; Jensen, James O.; Woolard, Dwight L.; Wiebach, W.

    1999-01-01

    Fourier-transform microwave (FTMW) spectroscopy is an established is an established technique for observing the rotational spectra of molecules and complexes in molecular beams. Scientists at the National Institute of Standards and Technology (NIST) are adapting this measurement technology for applications in analytical chemistry. Presently, FTMW spectroscopy is being used to investigate chemical-warfare agents and their synthetic precursors. A FTMW spectroscopy facility has been established at a surety laboratory at the Edgewood Research, Development, and Engineering Center, where the capabilities exist for handling these deadly warfare agents. Here, the rotational spectra of Sarin, Soman and DF have been observed and assigned. Also, microwave spectroscopic studies of less toxic precursors such as pinacolyl alcohol, isopropyl alcohol, and thiodiglycol have been carried out at NIST. Tests will be undertaken to assess the potential of using FTMW spectroscopy for detecting trace amounts of chemical-warfare agents and precursors in air. A database of rotational transition frequencies is being compiled for use in conjunction with a FTMW spectrometer to unambiguously detect and monitor chemical weapons. The sensitivity and resolution of FTMW spectroscopy of FTMW spectroscopy suggest that the technique may offer real-time, unequivocal identification of chemical-warfare agents at trace vapor concentrations in air.

  3. Unraveling quantum pathways using optical 3D Fourier-transform spectroscopy

    PubMed Central

    Li, Hebin; Bristow, Alan D.; Siemens, Mark E.; Moody, Galan; Cundiff, Steven T.

    2013-01-01

    Predicting and controlling quantum mechanical phenomena require knowledge of the system Hamiltonian. A detailed understanding of the quantum pathways used to construct the Hamiltonian is essential for deterministic control and improved performance of coherent control schemes. In complex systems, parameters characterizing the pathways, especially those associated with inter-particle interactions and coupling to the environment, can only be identified experimentally. Quantitative insight can be obtained provided the quantum pathways are isolated and independently analysed. Here we demonstrate this possibility in an atomic vapour using optical three-dimensional Fourier-transform spectroscopy. By unfolding the system’s nonlinear response onto three frequency dimensions, three-dimensional spectra unambiguously reveal transition energies, relaxation rates and dipole moments of each pathway. The results demonstrate the unique capacity of this technique as a powerful tool for resolving the complex nature of quantum systems. This experiment is a critical step in the pursuit of complete experimental characterization of a system’s Hamiltonian. PMID:23340430

  4. Two-Dimensional Chirped-Pulse Fourier Transform Microwave Spectroscopy: Applications to Multi-Level Systems

    NASA Astrophysics Data System (ADS)

    Hotopp, Kelly M.; Wilcox, David S.; Shirar, Amanda J.; Dian, Brian C.

    2010-06-01

    Two-dimensional chirped-pulse Fourier transform microwave (CP-FTMW) spectroscopy has been used to study rotational energy level connectivity of 1,3-difluoroacetone and m-methylbenzaldehyde. In this series of experiments, non-selective polarizing pulse sequences were used to probe both progressively and regressively connected systems through coherences of coupled rotational energy levels. Coherence propagation among shared energy levels will be demonstrated on 1,3-difluoroacetone. Ab initio calculations predict that the methyl rotor barrier of m-methylbenzaldehyde is less than 35 cm-1 therefore giving rise to large A-E splitting. Furthermore there are two conformers of m-methylbenzaldehyde making the assignment of the rotational spectrum extremely difficult. We will show how coherence propagation demonstrated by 1,3-difluoroacetone can be applied in a general way to assign complex ground state rotational spectra such as m-methylbenzaldehyde.

  5. Minimally invasive screening for colitis using attenuated total internal reflectance fourier transform infrared spectroscopy.

    PubMed

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

    2017-03-01

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

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

    PubMed

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

    2007-11-28

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

  7. Quantitative analysis of virgin coconut oil in cream cosmetics preparations using fourier transform infrared (FTIR) spectroscopy.

    PubMed

    Rohman, A; Man, Yb Che; Sismindari

    2009-10-01

    Today, virgin coconut oil (VCO) is becoming valuable oil and is receiving an attractive topic for researchers because of its several biological activities. In cosmetics industry, VCO is excellent material which functions as a skin moisturizer and softener. Therefore, it is important to develop a quantitative analytical method offering a fast and reliable technique. Fourier transform infrared (FTIR) spectroscopy with sample handling technique of attenuated total reflectance (ATR) can be successfully used to analyze VCO quantitatively in cream cosmetic preparations. A multivariate analysis using calibration of partial least square (PLS) model revealed the good relationship between actual value and FTIR-predicted value of VCO with coefficient of determination (R2) of 0.998.

  8. Attenuated total reflectance Fourier transform infrared spectroscopy analysis of red seal inks on questioned document.

    PubMed

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

    2014-07-01

    Seals are traditionally used in the Far East Asia to stamp an impression on a document in place of a signature. In this study, an accuser claimed that a personal contract regarding mining development rights acquired by a defendant was devolved to the accuser because the defendant stamped the devolvement contract in the presence of the accuser and a witness. The accuser further stated that the seal ink stamped on the devolvement contract was the same as that stamped on the development rights application document. To verify this, the seals used in two documents were analyzed using micro-attenuated total reflectance Fourier transform infrared spectroscopy and infrared spectra. The findings revealed that the seals originated from different manufacturers. Thus, the accuser's claim on the existence of a devolvement contract was proved to be false.

  9. Raman spectroscopy of gases with a Fourier transform spectrometer: the spectrum of D2

    SciTech Connect

    Jennings, D.E.; Weber, A.; Brault, J.W.

    1986-01-15

    A high-resolution Fourier transform spectrometer (FTS) has been used to record spontaneous incoherent laser Raman spectra of gases. The resolution, sensitivity, calibration accuracy, and spectral coverage achieved in these spectra demonstrate the viability of the FTS for Raman spectroscopy. Measurements from a spectrum of D2 containing both v = 0-0 and v = 1-0 transitions were fitted to the Dunham expansion of the vibration--rotation energy levels. The coefficients are (in cm ) Y10 = 2993.6060(67), Y01 = 30.4401 (89), Y11 = -1.0538(17), Y02 = -0.011590(41), Y12 = 2.02(80) x 10 U, and Y03 = 5.83(11) x 10 W. Errors in parentheses are one standard deviation.

  10. Phase cycling for optical two-dimensional Fourier-transform spectroscopy

    NASA Astrophysics Data System (ADS)

    Autry, Travis; Moody, Galan; Li, Hebin; Siemens, Mark; Cundiff, Steven

    2011-03-01

    Phase-cycling has been implemented in optical two-dimensional Fourier-transform spectroscopy to extract signals from quantum wells and quantum dots and to eliminate noise such as pump scatter co-propagating with the four-wave mixing signal. Experiments using actively phase-stabilized interferometers to cycle the excitation pulse optical phases suffer from partial noise cancellation because excitation and phase-control laser wavelengths are incommensurate. To obtain full noise elimination, we have incorporated liquid crystal variable retarders capable of imposing a π phase shift for wavelengths 650-950 nm. We present non-rephasing spectra of potassium vapor contained in a ~ 20 μ m transmission cell and show that this phase cycling method removes all noise from pump scatter while drastically reducing the data acquisition time compared to mechanical phase-delay techniques. This work was supported by an NSF-REU grant at the University of Colorado- Boulder.

  11. 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.

  12. Exploring two-dimensional electron gases with two-dimensional Fourier transform spectroscopy

    DOE PAGES

    Paul, J.; Dey, P.; Tokumoto, T.; ...

    2014-10-07

    The dephasing of excitons in a modulation doped single quantum well was carefully measured using time integrated four-wave mixing (FWM) and two-dimensional Fourier transform (2DFT) spectroscopy. These are the first 2DFT measurements performed on a modulation doped single quantum well. The inhomogeneous and homogeneous excitonic line widths were obtained from the diagonal and cross-diagonal profiles of the 2DFT spectra. The laser excitation density and temperature were varied and 2DFT spectra were collected. A very rapid increase of the dephasing decay, and as a result, an increase in the cross-diagonal 2DFT linewidths with temperature was observed. Furthermore, the lineshapes of themore » 2DFT spectra suggest the presence of excitation induced dephasing and excitation induced shift.« less

  13. Exploring two-dimensional electron gases with two-dimensional Fourier transform spectroscopy

    SciTech Connect

    Paul, J.; Dey, P.; Tokumoto, T.; Reno, J. L.; Hilton, D. J.; Karaiskaj, D.

    2014-10-07

    The dephasing of excitons in a modulation doped single quantum well was carefully measured using time integrated four-wave mixing (FWM) and two-dimensional Fourier transform (2DFT) spectroscopy. These are the first 2DFT measurements performed on a modulation doped single quantum well. The inhomogeneous and homogeneous excitonic line widths were obtained from the diagonal and cross-diagonal profiles of the 2DFT spectra. The laser excitation density and temperature were varied and 2DFT spectra were collected. A very rapid increase of the dephasing decay, and as a result, an increase in the cross-diagonal 2DFT linewidths with temperature was observed. Furthermore, the lineshapes of the 2DFT spectra suggest the presence of excitation induced dephasing and excitation induced shift.

  14. Monitoring incinerator emissions from remote sites using Fourier transform infrared spectroscopy (FTIR)

    SciTech Connect

    Demirgian, J.C.; Spurgash, S.M.; Snyder, C.T.

    1990-01-01

    Fourier transform infrared spectroscopy (FTIR) provides the potential to monitor incinerator emissions remotely and passively from air-mounted (helicopter) or ground-mounted (car) locations. The objective of this work was to extend the application of remote FTIR as an incinerator monitor to simple mixtures released in the laboratory and in the field. Initial data were collected for two commonly used principal organic hazardous components (POHCs), chloroform and carbon tetrachloride. To simulate mixtures that are more difficult to identify and quantify, subsequent laboratory and field studies were performed with methanol and diethyl malonate mixtures. The sensitivity of the equipment is currently in the region of low parts-per-million-per meter of air measured. Remote FTIR was able to identify and quantify components with overlapping absorbances in the presence of interference from carbon dioxide. 1 ref., 5 figs., 4 tabs.

  15. Detection of sugar adulterants in apple juice using fourier transform infrared spectroscopy and chemometrics.

    PubMed

    Kelly, J F Daniel; Downey, Gerard

    2005-05-04

    Fourier transform infrared spectroscopy and attenuated total reflection sampling have been used to detect adulteration of single strength apple juice samples. The sample set comprised 224 authentic apple juices and 480 adulterated samples. Adulterants used included partially inverted cane syrup (PICS), beet sucrose (BS), high fructose corn syrup (HFCS), and a synthetic solution of fructose, glucose, and sucrose (FGS). Adulteration was carried out on individual apple juice samples at levels of 10, 20, 30, and 40% w/w. Spectral data were compressed by principal component analysis and analyzed using k-nearest neighbors and partial least squares regression techniques. Prediction results for the best classification models achieved an overall (authentic plus adulterated) correct classification rate of 96.5, 93.9, 92.2, and 82.4% for PICS, BS, HFCS, and FGS adulterants, respectively. This method shows promise as a rapid screening technique for the detection of a broad range of potential adulterants in apple juice.

  16. Characterization of polymer composites by fiber optic Fourier transform Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Farquharson, Stuart; Bhat, Sanmitra A.; Osbaldiston, Richard; DiTaranto, Marie B.; Smith, Wayne W.; Rose, Jennifer; Liu, Yong-Ming; Shaw, Montgomery

    1999-01-01

    The in-use performance of polymer composites is highly dependent on the polymeric structure, which in turn, is highly dependent on the processing conditions. We have been developing a Fourier transform Raman system capable of high temperature measurements within curing devices through the use of fiber optic probes. The goal is to use real-time spectral data to control heat schedules and ultimately, composite properties. This presentation will describe the development of cure models based on reaction mechanisms for an epoxy resin and a polyimide using IR and Raman spectroscopy. It will also describe correlations between molecular structure and mechanical properties obtained by simultaneous Raman and rheology measurements. In addition, new spectral methods to determine cure kinetics will be presented.

  17. Fourier transform microwave and millimeter wave spectroscopy of quinazoline, quinoxaline, and phthalazine

    NASA Astrophysics Data System (ADS)

    McNaughton, Don; Godfrey, Peter D.; Jahn, Michaela K.; Dewald, David A.; Grabow, Jens-Uwe

    2011-04-01

    The pure rotational spectra of the bicyclic aromatic nitrogen heterocycle molecules, quinazoline, quinoxaline, and phthalazine, have been recorded and assigned in the region 13-87 GHz. An analysis, guided by ab initio molecular orbital predictions, of frequency-scanned Stark modulated, jet-cooled millimeter wave absorption spectra (48-87 GHz) yielded a preliminary set of rotational and centrifugal distortion constants. Subsequent spectral analysis at higher resolution was carried out with Fourier transform microwave (FT-MW) spectroscopy (13-18 GHz) of a supersonic rotationally cold molecular beam. The high spectral resolution of the FT-MW instrument provided an improved set of rotational and centrifugal distortion constants together with nitrogen quadrupole coupling constants for all three species. Density functional theory calculations at the B3LYP/6-311+G** level of theory closely predict rotational constants and are useful in predicting quadrupole coupling constants and dipole moments for such species.

  18. Fourier transform microwave and millimeter wave spectroscopy of quinazoline, quinoxaline, and phthalazine.

    PubMed

    McNaughton, Don; Godfrey, Peter D; Jahn, Michaela K; Dewald, David A; Grabow, Jens-Uwe

    2011-04-21

    The pure rotational spectra of the bicyclic aromatic nitrogen heterocycle molecules, quinazoline, quinoxaline, and phthalazine, have been recorded and assigned in the region 13-87 GHz. An analysis, guided by ab initio molecular orbital predictions, of frequency-scanned Stark modulated, jet-cooled millimeter wave absorption spectra (48-87 GHz) yielded a preliminary set of rotational and centrifugal distortion constants. Subsequent spectral analysis at higher resolution was carried out with Fourier transform microwave (FT-MW) spectroscopy (13-18 GHz) of a supersonic rotationally cold molecular beam. The high spectral resolution of the FT-MW instrument provided an improved set of rotational and centrifugal distortion constants together with nitrogen quadrupole coupling constants for all three species. Density functional theory calculations at the B3LYP∕6-311+G∗∗ level of theory closely predict rotational constants and are useful in predicting quadrupole coupling constants and dipole moments for such species.

  19. Fourier transform infrared difference spectroscopy for studying the molecular mechanism of photosynthetic water oxidation

    PubMed Central

    Chu, Hsiu-An

    2013-01-01

    The photosystem II reaction center mediates the light-induced transfer of electrons from water to plastoquinone, with concomitant production of O2. Water oxidation chemistry occurs in the oxygen-evolving complex (OEC), which consists of an inorganic Mn4CaO5 cluster and its surrounding protein matrix. Light-induced Fourier transform infrared (FTIR) difference spectroscopy has been successfully used to study the molecular mechanism of photosynthetic water oxidation. This powerful technique has enabled the characterization of the dynamic structural changes in active water molecules, the Mn4CaO5 cluster, and its surrounding protein matrix during the catalytic cycle. This mini-review presents an overview of recent important progress in FTIR studies of the OEC and implications for revealing the molecular mechanism of photosynthetic water oxidation. PMID:23734156

  20. Fourier transform infrared difference spectroscopy for studying the molecular mechanism of photosynthetic water oxidation.

    PubMed

    Chu, Hsiu-An

    2013-01-01

    The photosystem II reaction center mediates the light-induced transfer of electrons from water to plastoquinone, with concomitant production of O2. Water oxidation chemistry occurs in the oxygen-evolving complex (OEC), which consists of an inorganic Mn4CaO5 cluster and its surrounding protein matrix. Light-induced Fourier transform infrared (FTIR) difference spectroscopy has been successfully used to study the molecular mechanism of photosynthetic water oxidation. This powerful technique has enabled the characterization of the dynamic structural changes in active water molecules, the Mn4CaO5 cluster, and its surrounding protein matrix during the catalytic cycle. This mini-review presents an overview of recent important progress in FTIR studies of the OEC and implications for revealing the molecular mechanism of photosynthetic water oxidation.

  1. Differentiation of neotropical fish species with statistical analysis of fourier transform infrared photoacoustic spectroscopy data.

    PubMed

    Almeida, Francylaine S; Lima, Sandro M; Andrade, Luis H C; Súarez, Yzel R

    2012-07-01

    Fourier transform infrared photoacoustic spectroscopy (FTIR-PAS) was applied to nineteen fish species in Brazil's Upper Paraná River basin to identify differences in the structural composition of their scales. To differentiate the species, a canonical discriminant analysis was used to indicate the most important absorption peaks in the mid-infrared region. Significant differences were found in the chemical composition of scales among the studied fish species, with Wilk's lambda = 5.2 × 10(-6), F((13,18,394)) = 37.57, and P < 0.001, indicating that O-CH(2) wag at 1396 cm(-1) can be used as a biomarker of this species group. The species could be categorized into four groups according to phylogenetic similarity, suggesting that the O-CH(2) 1396 cm(-1) absorbance is related to the biological traits of each species. This procedure can also be used to complement evolutionary studies.

  2. Use of in situ Fourier transform infrared spectroscopy to study freezing and drying of cells.

    PubMed

    Wolkers, Willem F; Oldenhof, Harriëtte

    2015-01-01

    An infrared spectrum gives information about characteristic molecular vibrations of specific groups in molecules. Fourier transform infrared spectroscopy can be applied to study lipids and proteins in cells or tissues. Spectra can be collected during cooling, heating, or dehydration of a sample using a temperature-controlled sample holder or a sample holder for controlled dehydration. In the current chapter, acquisition and analysis of infrared spectra during cooling, warming, or dehydration is described. Spectra analysis involving assessment of specific band positions, areas, or ratios is described. Special emphasis is given on studying membrane phase behavior and protein denaturation in cells or tissues. In addition, methods are presented to determine the water-to-ice phase change during freezing, dehydration kinetics, and the glass transition temperature of amorphous systems.

  3. The Effect of Soft Tissue on Temperature Estimation from Burnt Bone Using Fourier Transform Infrared Spectroscopy.

    PubMed

    Ellingham, Sarah T D; Thompson, Tim J U; Islam, Meez

    2016-01-01

    This study investigated the effect of soft tissue and different exposure times on the prediction of burning temperatures of bone when using Fourier transform infrared spectroscopy (FTIR). Ovis aries rib bones were burnt at different temperatures and for varying time intervals. Results of a linear regression analysis indicated that burn temperatures can be predicted with a standard error of ±70 °C from defleshed bone spectra. Exposure time does not have a significant impact on prediction accuracy. The presence of soft tissue has a significant impact on heat-induced changes of the bone matrix in low (<300 °C) as well as high temperatures (>800 °C), slowing down combustion in the former and accelerating it in the latter (p < 0.05). At medium temperatures, no significant difference was noted. These results provide forensic investigators a new perspective with which to interpret the results of crystallinity measures derived from burnt bone.

  4. Preliminary study on diffuse axonal injury by Fourier transform infrared spectroscopy histopathology imaging.

    PubMed

    Yang, Tiantong; He, Guanglong; Zhang, Xiang; Chang, Lin; Zhang, Haidong; Ripple, Mary G; Fowler, David R; Li, Ling

    2014-01-01

    The objective of this study was to evaluate the application of Fourier transform infrared (FTIR) spectroscopy for detecting diffuse axonal injury (DAI) in a mouse model. Brain tissues from DAI mouse model were prepared with H&E, silver, and β-amyloid precursor protein (β-APP) immunohistochemistry stains and were also studied with FTIR. The infrared spectrum images showed high absorption of amide II in the subcortical white matter of the experimental mouse brain, while there was no obvious expression of amide II in the control mouse brain. The areas with high absorption of amide II were in the same distribution as the DAI region confirmed by the silver and β-APP studies. The result suggests that high absorption of amide II correlates with axonal injury. The use of FTIR imaging allows the biochemical changes associated with DAI pathologies to be detected in the tissues, thus providing an important adjunct method to the current conventional pathological diagnostic techniques.

  5. Future developments in planetary Fourier transform spectroscopy at NASA's Goddard Space Flight Center

    NASA Astrophysics Data System (ADS)

    Brasunas, John C.

    2004-12-01

    Planetary Fourier transform spectroscopy (FTS) has a long history at the Goddard Space Flight Center. Dr. Rudy Hanel developed a series of such instruments for Earth, Mars and the two Voyager spacecraft. More recently as part of the Cassini mission, the CIRS (Composite Infrared Spectrometer) FTS was launched in 1997 for the 2000-2001 Jupiter flyby and the 2004-2008+ Saturn tour. At about 40 kg, CIRS is both too heavy and too light for future planetary missions. It is too heavy for future Discovery and New Frontier missions, where the emphasis is on low-mass, low-power instrumentation. On the other hand, CIRS could be heavier to take full advantage of future Prometheus missions such as JIMO. Here we discuss future development of CIRS-like FTS"s for both Discovery/New Frontier and for Prometheus flight opportunities. We also briefly discuss possible applications in the Moon/Mars exploration initiative.

  6. Characteristics of Soil Humic Substances as Determined by Conventional and Synchrotron Fourier Transform Infrared Spectroscopy

    NASA Astrophysics Data System (ADS)

    Wang, S.; Song, X. Y.; Wang, N.; Li, C. X.; Wang, W.; Zhang, J. J.

    2014-11-01

    Humic substances (HS) play an important role in soil fertility and carbon sequestration in soil. The structural characteristics of soil HS, extracted from two natural soils and a laboratory-incubated soil, were investigated by conventional beamline-based Fourier transform infrared radiation (CB-FTIR), a common FTIR technique based on a conventional thermal source, and synchrotron radiation-based (SR-FTIR) spectroscopy. The relative area of absorbance peaks that appeared at 2930, 2860, 1711, and 1635 cm-1 were calculated to make a comparison of the absorbance intensities. The absorption of aromatic functional groups of HS was stronger in SR-FTIR spectroscopy than in CB-FTIR spectroscopy. Compared with humic acid extracted with a 0.1 mol/l Na4P2O7 solution, the level of aliphaticity in humic acid extracted with a 0.1 mol/l NaOH solution was higher. The aliphaticity of humin associated with clay (HMc) was higher than that of humin associated with iron (HMi). These results suggest that SR-FTIR spectroscopy is a useful and nondestructive technique to study the structural characteristics of soil humic substances. Sequential extraction of soil humic substances with NaOH and Na4P2O7 solutions may be helpful in providing additional information in cases where differences in the material obtained from different extraction solutions occur. The aliphaticity and complexity of HMc were higher than those of HMi.

  7. THE SPECTRUM AND TERM ANALYSIS OF CO iii MEASURED USING FOURIER TRANSFORM AND GRATING SPECTROSCOPY

    SciTech Connect

    Smillie, D. G.; Pickering, J. C.; Nave, G.; Smith, P. L.

    2016-03-15

    The spectrum of Co iii has been recorded in the region 1562–2564 Å (64,000 cm{sup −1}–39,000 cm{sup −1}) by Fourier transform (FT) spectroscopy, and in the region 1317–2500 Å (164,000 cm{sup −1}–40,000 cm{sup −1}) using a 10.7 m grating spectrograph with phosphor image plate detectors. The spectrum was excited in a cobalt–neon Penning discharge lamp. We classified 514 Co iii lines measured using FT spectroscopy, the strongest having wavenumber uncertainties approaching 0.004 cm{sup −1} (approximately 0.2 mÅ at 2000 Å, or 1 part in 10{sup 7}), and 240 lines measured with grating spectroscopy with uncertainties between 5 and 10 mÅ. The wavelength calibration of 790 lines of Raassen and Ortí Ortin and 87 lines from Shenstone has been revised and combined with our measurements to optimize the values of all but one of the 288 previously reported energy levels. Order of magnitude reductions in uncertainty for almost two-thirds of the 3d{sup 6}4s and almost half of the 3d{sup 6}4p revised energy levels are obtained. Ritz wavelengths have been calculated for an additional 100 forbidden lines. Eigenvector percentage compositions for the energy levels and predicted oscillator strengths have been calculated using the Cowan code.

  8. High-throughput phenotyping of uropathogenic E. coli isolates with Fourier transform infrared spectroscopy.

    PubMed

    AlRabiah, Haitham; Correa, Elon; Upton, Mathew; Goodacre, Royston

    2013-03-07

    Fourier transform infrared (FT-IR) spectroscopy is an established rapid whole-organism fingerprinting method that generates metabolic fingerprints from bacteria that reflect the phenotype of the microorganism under investigation. However, whilst FT-IR spectroscopy is fast (typically 10 s to 1 min per sample), the approaches for microbial sample preparation can be time consuming as plate culture or shake flasks are used for growth of the organism. We report a new approach that allows micro-cultivation of bacteria from low volumes (typically 200 μL) to be coupled with FT-IR spectroscopy. This approach is fast and easy to perform and gives equivalent data to the lengthier and more expensive shake flask cultivations (sample volume = 20 mL). With this micro-culture approach we also demonstrate high reproducibility of the metabolic fingerprints. The approach allowed separation of different isolates of Escherichia coli involved in urinary tract infection, including members of the globally disseminated ST131 clone, with respect to both genotype and resistance or otherwise to the antibiotic Ciprofloxacin.

  9. The Spectrum and Term Analysis of Co III Measured Using Fourier Transform and Grating Spectroscopy

    NASA Astrophysics Data System (ADS)

    Smillie, D. G.; Pickering, J. C.; Nave, G.; Smith, P. L.

    2016-03-01

    The spectrum of Co iii has been recorded in the region 1562-2564 Å (64,000 cm-1-39,000 cm-1) by Fourier transform (FT) spectroscopy, and in the region 1317-2500 Å (164,000 cm-1-40,000 cm-1) using a 10.7 m grating spectrograph with phosphor image plate detectors. The spectrum was excited in a cobalt-neon Penning discharge lamp. We classified 514 Co iii lines measured using FT spectroscopy, the strongest having wavenumber uncertainties approaching 0.004 cm-1 (approximately 0.2 mÅ at 2000 Å, or 1 part in 107), and 240 lines measured with grating spectroscopy with uncertainties between 5 and 10 mÅ. The wavelength calibration of 790 lines of Raassen & Ortí Ortin and 87 lines from Shenstone has been revised and combined with our measurements to optimize the values of all but one of the 288 previously reported energy levels. Order of magnitude reductions in uncertainty for almost two-thirds of the 3d64s and almost half of the 3d64p revised energy levels are obtained. Ritz wavelengths have been calculated for an additional 100 forbidden lines. Eigenvector percentage compositions for the energy levels and predicted oscillator strengths have been calculated using the Cowan code.

  10. Proteome approaches combined with Fourier transform infrared spectroscopy revealed a distinctive biofilm physiology in Bordetella pertussis.

    PubMed

    Serra, Diego Omar; Lücking, Genia; Weiland, Florian; Schulz, Stefan; Görg, Angelika; Yantorno, Osvaldo Miguel; Ehling-Schulz, Monika

    2008-12-01

    Proteome analysis was combined with whole-cell metabolic fingerprinting to gain insight into the physiology of mature biofilm in Bordetella pertussis, the agent responsible for whooping cough. Recent reports indicate that B. pertussis adopts a sessile biofilm as a strategy to persistently colonize the human host. However, since research in the past mainly focused on the planktonic lifestyle of B. pertussis, knowledge on biofilm formation of this important human pathogen is still limited. Comparative studies were carried out by combining 2-DE and Fourier transform infrared (FT-IR) spectroscopy with multivariate statistical methods. These complementary approaches demonstrated that biofilm development has a distinctive impact on B. pertussis physiology. Results from MALDI-TOF/MS identification of proteins together with results from FT-IR spectroscopy revealed the biosynthesis of a putative acidic-type polysaccharide polymer as the most distinctive trait of B. pertussis life in a biofilm. Additionally, expression of proteins known to be involved in cellular regulatory circuits, cell attachment and virulence was altered in sessile cells, which strongly suggests a significant impact of biofilm development on B. pertussis pathogenesis. In summary, our work showed that the combination of proteomics and FT-IR spectroscopy with multivariate statistical analysis provides a powerful tool to gain further insight into bacterial lifestyles.

  11. Analysis of carbonyl value of frying oil by fourier transform infrared spectroscopy.

    PubMed

    Zhang, Han; Ma, Jinkui; Miao, Yelian; Tuchiya, Tomohiro; Chen, Jie Yu

    2015-01-01

    A rapid method for determining the carbonyl value of frying oils has been developed using Fourier-transform infrared (FTIR) spectroscopy and chemometrics. One hundred and fifty-six frying oils with different carbonyl values were collected from an actual potato frying process. FTIR spectra in the range of 4000-650 cm(-1) were scanned with a FTIR spectroscopy apparatus using the attenuated total reflectance (ATR) method. A good calibration model was obtained using the partial least-squares (PLS) regression method with full cross validation for predicting the carbonyl value of frying oils. For the model, the coefficients of determination (R(2)), standard errors of cross validation (SECV) and standard errors of prediction (SEP) were 0.99, 1.87 μmol g(-1) and 1.93 μmol g(-1), respectively. Moreover, standard deviation ratios of reference data in the validation sample set to the SEP were higher than 3. This study shows that the carbonyl value of frying oils can be successfully determined to a high accuracy using FTIR spectroscopy combined with PLS regression.

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

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

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

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

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

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

  15. Diffuse-Reflectance Fourier-Transform Mid-Infrared Spectroscopy as a Method of Characterizing Changes in Soil Organic Matter

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Diffuse-Reflectance Fourier-Transform Mid-Infrared Spectroscopy (FTIR) can be used quickly and non destructively to identify and quantify the presence of important organic functional groups in environmental samples. However, soils contain myriad organic and inorganic components that absorb in the M...

  16. Attenuated total reflectance Fourier-transform infrared spectroscopy of carboxylic acids adsorbed onto mineral surfaces

    NASA Astrophysics Data System (ADS)

    Kubicki, J. D.; Schroeter, L. M.; Itoh, M. J.; Nguyen, B. N.; Apitz, S. E.

    1999-09-01

    A suite of naturally-occurring carboxylic acids (acetic, oxalic, citric, benzoic, salicylic and phthalic) and their corresponding sodium salts were adsorbed onto a set of common mineral substrates (quartz, albite, illite, kaolinite and montmorillonite) in batch slurry experiments. Solution pH's of approximately 3 and 6 were used to examine the effects of pH on sorption mechanisms. Attenuated total reflectance Fourier-transform infrared (ATR FTIR) spectroscopy was employed to obtain vibrational frequencies of the organic ligands on the mineral surfaces and in solution. UV/visible spectroscopy on supernatant solutions was also employed to confirm that adsorption from solution had taken place for benzoic, salicylic and phthalic acids. Molecular orbital calculations were used to model possible surface complexes and interpret the experimental spectra. In general, the tectosilicates, quartz and albite feldspar, did not chemisorb (i.e., strong, inner-sphere adsorption) the carboxylate anions in sufficient amounts to produce infrared spectra of the organics after rinsing in distilled water. The clays (illite, kaolinite and montmorillonite) each exhibited similar ATR FTIR spectra. However, the illite sample used in this study reacted to form strong surface and aqueous complexes with salicylic acid before being treated to remove free Fe-hydroxides. Chemisorption of carboxylic acids onto clays is shown to be limited without the presence of Fe-hydroxides within the clay matrix.

  17. Application of Fourier transform near-infrared spectroscopy to optimization of green tea steaming process conditions.

    PubMed

    Ono, Daiki; Bamba, Takeshi; Oku, Yuichi; Yonetani, Tsutomu; Fukusaki, Eiichiro

    2011-09-01

    In this study, we constructed prediction models by metabolic fingerprinting of fresh green tea leaves using Fourier transform near-infrared (FT-NIR) spectroscopy and partial least squares (PLS) regression analysis to objectively optimize of the steaming process conditions in green tea manufacture. The steaming process is the most important step for manufacturing high quality green tea products. However, the parameter setting of the steamer is currently determined subjectively by the manufacturer. Therefore, a simple and robust system that can be used to objectively set the steaming process parameters is necessary. We focused on FT-NIR spectroscopy because of its simple operation, quick measurement, and low running costs. After removal of noise in the spectral data by principal component analysis (PCA), PLS regression analysis was performed using spectral information as independent variables, and the steaming parameters set by experienced manufacturers as dependent variables. The prediction models were successfully constructed with satisfactory accuracy. Moreover, the results of the demonstrated experiment suggested that the green tea steaming process parameters could be predicted on a larger manufacturing scale. This technique will contribute to improvement of the quality and productivity of green tea because it can objectively optimize the complicated green tea steaming process and will be suitable for practical use in green tea manufacture.

  18. Fourier Transform Infrared spectroscopy discloses different types of cell death in flow cytometrically sorted cells.

    PubMed

    Le Roux, K; Prinsloo, L C; Meyer, D

    2015-10-01

    Fourier Transform Infrared (FTIR) spectroscopy is a label free methodology showing promise in characterizing different types of cell death. Cervical adenocarcinoma (HeLa) and African monkey kidney (Vero) cells were treated with a necrosis inducer (methanol), novel apoptotic inducers (diphenylphosphino gold (I) complexes) and positive control, auranofin. Following treatment, cells stained with annexin-V and propidium iodide were sorted using a Fluorescence Activated Cell Sorter (FACS Aria) to obtain populations consisting of either viable, necrotic or apoptotic cells. Transmission Electron Microscopy confirmed successful sorting of all three populations. Four bands were identified which could discriminate between viable and necrotic cells namely 989 cm(-1), 2852 cm(-1), 2875 cm(-1) and 2923 cm(-1). In HeLa cells viable and induced apoptosis could be distinguished by 1294 cm(-1), while four bands were different in Vero cells namely; 1626 cm(-1), 1741 cm(-1), 2852 cm(-1) 2923 cm(-1). Principal Component Analysis showed separation between the different types of cell death and the loadings plots indicated an increase in an additional band at 1623 cm(-1) in dead cells. FTIR spectroscopy can be developed into an invaluable tool for the assessment of specific types of chemically induced cell death with notably different molecular signatures depending on whether the cells are cancerous and mechanism of cell death.

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

    SciTech Connect

    Smidt, Ena . E-mail: ena.smidt@boku.ac.at; Meissl, Katharina

    2007-07-01

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

  20. Early detection of cell activation events by means of attenuated total reflection Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Titus, Jitto; Filfili, Chadi; Hilliard, Julia K.; Ward, John A.; Unil Perera, A. G.

    2014-06-01

    Activation of Jurkat T-cells in culture following treatment with anti-CD3 (Cluster of Differentiation 3) antibody is detectable by interrogating the treated T-cells using the Attenuated Total Reflection-Fourier Transform Infrared (ATR-FTIR) Spectroscopy technique. Cell activation was detected within 75 min after the cells encountered specific immunoglobulin molecules. Spectral markers noted following ligation of the CD3 receptor with anti CD3 antibody provides proof-of-concept that ATR-FTIR spectroscopy is a sensitive measure of molecular events subsequent to cells interacting with anti-CD3 Immunoglobulin G. The resultant ligation of the CD3 receptor results in the initiation of well defined, specific signaling pathways that parallel the measurable molecular events detected using ATR-FTIR. Paired t-test with post-hoc Bonferroni corrections for multiple comparisons has resulted in the identification of statistically significant spectral markers (p < 0.02) at 1367 and 1358 cm-1. Together, these data demonstrate that early treatment-specific cellular events can be measured by ATR-FTIR and that this technique can be used to identify specific agents via the responses of the cell biosensor at different time points postexposure.

  1. Analysis of pulmonary surfactant by Fourier transform infrared spectroscopy after exposure to sevoflurane and isoflurane.

    PubMed

    Vrbanović Mijatović, Vilena; Šerman, Ljiljana; Gamulin, Ozren

    2017-02-21

    Pulmonary surfactant, consisting primarily of phospholipids and four surfactant-specific proteins, is among the first structures that is exposed to inhalation anesthetics. Consequently, changes of pulmonary surfactant due to this exposure could cause respiratory complications after long anesthetic procedures. Fourier transform infrared (FTIR) spectroscopy was used to explore the effects of two inhalation anesthetics, sevoflurane and isoflurane, on a commercially available pulmonary surfactant. The research was primarily focused on the effect of anesthetics on the lipid component of the surfactant. Four different concentrations of anesthetics were added, and the doses were higher from the low clinical doses typically used. Recorded spectra were analyzed using principal component analysis, and the Student's t-test was performed to confirm the results. The exposure to both anesthetics induced similar changes, consistent with the increase of the anesthetic concentration. The most pronounced effect was on the hydrophilic head group of phospholipids, which is in agreement with the disruption of the hydrogen bond, caused by the anesthetics. A change in the band intensities of CH2 stretching vibrations, indicative of a disordering effect of anesthetics on the hydrophobic tails of phospholipids, was also observed. Changes induced by isoflurane appear to be more pronounced than those induced by sevoflurane. Furthermore, our results suggest that FTIR spectroscopy is a promising tool in studying anesthetic effects on pulmonary surfactant.

  2. Rapid Quantitative Analysis of Forest Biomass Using Fourier Transform Infrared Spectroscopy and Partial Least Squares Regression

    PubMed Central

    Fasina, Oladiran O.; Eckhardt, Lori G.

    2016-01-01

    Fourier transform infrared reflectance (FTIR) spectroscopy has been used to predict properties of forest logging residue, a very heterogeneous feedstock material. Properties studied included the chemical composition, thermal reactivity, and energy content. The ability to rapidly determine these properties is vital in the optimization of conversion technologies for the successful commercialization of biobased products. Partial least squares regression of first derivative treated FTIR spectra had good correlations with the conventionally measured properties. For the chemical composition, constructed models generally did a better job of predicting the extractives and lignin content than the carbohydrates. In predicting the thermochemical properties, models for volatile matter and fixed carbon performed very well (i.e., R2 > 0.80, RPD > 2.0). The effect of reducing the wavenumber range to the fingerprint region for PLS modeling and the relationship between the chemical composition and higher heating value of logging residue were also explored. This study is new and different in that it is the first to use FTIR spectroscopy to quantitatively analyze forest logging residue, an abundant resource that can be used as a feedstock in the emerging low carbon economy. Furthermore, it provides a complete and systematic characterization of this heterogeneous raw material. PMID:28003929

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

    PubMed

    Mistek, Ewelina; Lednev, Igor K

    2015-09-01

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

  4. Analysis of pulmonary surfactant by Fourier transform infrared spectroscopy after exposure to sevoflurane and isoflurane

    PubMed Central

    Mijatović, Vilena Vrbanović; Šerman, Ljiljana; Gamulin, Ozren

    2017-01-01

    Pulmonary surfactant, consisting primarily of phospholipids and four surfactant-specific proteins, is among the first structures that is exposed to inhalation anesthetics. Consequently, changes of pulmonary surfactant due to this exposure could cause respiratory complications after long anesthetic procedures. Fourier transform infrared (FTIR) spectroscopy was used to explore the effects of two inhalation anesthetics, sevoflurane and isoflurane, on a commercially available pulmonary surfactant. The research was primarily focused on the effect of anesthetics on the lipid component of the surfactant. Four different concentrations of anesthetics were added, and the doses were higher from the low clinical doses typically used. Recorded spectra were analyzed using principal component analysis, and the Student’s t-test was performed to confirm the results. The exposure to both anesthetics induced similar changes, consistent with the increase of the anesthetic concentration. The most pronounced effect was on the hydrophilic head group of phospholipids, which is in agreement with the disruption of the hydrogen bond, caused by the anesthetics. A change in the band intensities of CH2 stretching vibrations, indicative of a disordering effect of anesthetics on the hydrophobic tails of phospholipids, was also observed. Changes induced by isoflurane appear to be more pronounced than those induced by sevoflurane. Furthermore, our results suggest that FTIR spectroscopy is a promising tool in studying anesthetic effects on pulmonary surfactant. PMID:28027455

  5. Strain dependent UV degradation of Escherichia coli DNA monitored by Fourier transform infrared spectroscopy.

    PubMed

    Muntean, Cristina M; Lapusan, Alexandra; Mihaiu, Liora; Stefan, Razvan

    2014-01-05

    In this work we present a method for detection of DNA isolated from nonpathogenic Escherichia coli strains, respectively. Untreated and UV irradiated bacterial DNAs were analyzed by FT-IR spectroscopy, to investigate their screening characteristic features and their structural radiotolerance at 253.7nm. FT-IR spectra, providing a high molecular structural information, have been analyzed in the wavenumber range 800-1800cm(-1). FT-IR signatures, spectroscopic band assignments and structural interpretations of these DNAs are reported. Also, UV damage at the DNA molecular level is of interest. Strain dependent UV degradation of DNA from E. coli has been observed. Particularly, alterations in nucleic acid bases, base pairing and base stacking have been found. Also changes in the DNA conformation and deoxyribose were detected. Based on this work, specific E. coli DNA-ligand interactions, drug development and vaccine design for a better understanding of the infection mechanism caused by an interference between pathogenic and nonpathogenic bacteria and for a better control of disease, respectively, might be further investigated using Fourier transform infrared spectroscopy. Besides, understanding the pathways for UV damaged DNA response, like nucleic acids repair mechanisms is appreciated.

  6. Chirped Pulse-Fourier Transform Microwave Spectroscopy of Ethyl 3-METHYL-3-PHENYLGLYCIDATE (strawberry Aldehyde)

    NASA Astrophysics Data System (ADS)

    Shipman, Steven T.; Neill, Justin L.; Muckle, Matt T.; Suenram, Richard D.; Pate, Brooks H.

    2009-06-01

    Strawberry aldehyde (C_{12} O_3 H_{14}), a common artificial flavoring compound, has two non-interconvertible conformational families defined by the relative stereochemistry around its epoxide carbons. In one family, referred to as the trans because the two large substituents (a phenyl ring and an ethyl ester) are on opposite sides of the epoxide ring, these two substituents are unable to interact with each other. However, in the cis family, there is a long-range interaction that is difficult to accurately capture in electronic structure calculations. Three trans and two cis conformations have been assigned by broadband chirped pulse Fourier transform microwave spectroscopy, along with the C-13 isotopomers in natural abundance for one conformer from each of the families. The agreement of the rotational constants, relative dipole moments, and relative energies between theory and experiment is excellent, even at relatively crude levels of theory, for the trans family, but is quite poor for the cis conformers. In addition, due to the reactivity of strawberry aldehyde and the high temperature to which it must be heated to yield a suitable vapor pressure, several decomposition products have been assigned, and more, as of yet unassigned, are likely to be present. This project demonstrates some of the challenges in performing large-molecule rotational spectroscopy.

  7. 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.

  8. Membrane lipid phase transitions and phase organization studied by Fourier transform infrared spectroscopy.

    PubMed

    Lewis, Ruthven N A H; McElhaney, Ronald N

    2013-10-01

    Fourier transform infrared (FTIR) spectroscopy is a powerful yet relatively inexpensive and convenient technique for studying the structure and organization of membrane lipids in their various polymorphic phases. This spectroscopic technique yields information about the conformation and dynamics of all regions of the lipid molecule simultaneously without the necessity of introducing extrinsic probes. In this review, we summarize some relatively recent FTIR spectroscopic studies of the structure and organization primarily of fully hydrated phospholipids in their biologically relevant lamellar crystalline, gel and liquid-crystalline phases, and show that interconversions between these bilayer phases can be accurately monitored by this technique. We also briefly discuss how the structure and organization of potentially biologically relevant nonlamellar micellar or reversed hexagonal lipid phases can be studied and how phase transitions between lamellar and nonlamellar phases, or between various nonlamellar phases, can be followed as well. In addition, we discuss the potential for FTIR spectroscopy to yield fairly high resolution structural information about phospholipid packing in lamellar crystalline or gel phases. Finally, we show that many, but not all of these FTIR approaches can also yield valuable information about lipid-protein interactions in membrane protein- or peptide-containing lipid membrane bilayer model or even in biological membranes. This article is part of a Special Issue entitled: FTIR in membrane proteins and peptide studies.

  9. Headspace Fourier transform infrared spectroscopy for the differentiation of Pandanus species.

    PubMed

    Aganda, Kim Christopher C; Nonato, Maribel G; Sevilla, Fortunato; Santiago, Karen S

    2017-03-01

    Headspace Fourier Transform Infrared Spectroscopy (HS-FTIR) in tandem with chemometrics was applied to differentiate several species of the genus Pandanus. The headspace was generated from each Pandanus sample after incubation in a tightly sealed sample chamber. The resulting FTIR spectra of the headspace samples were found to be almost similar, but the application of principal component analysis (PCA) effectively differentiated the species. The unique spectral features for some samples were highlighted in the second-derivative FTIR spectra. A higher variance was exhibited in the PCA bi-plot of the 2nd derivative spectral data. The principal components differentiated not only the species, but also the cultivars or varieties, which formed distinct but proximate clusters. The manner of clustering obtained in this study resembled the behavior reported in a Random Amplified Polymorphic DNA analysis conducted on the Pandanus samples. The results demonstrate the potential of headspace FTIR spectroscopy as a simple, rapid, non-destructive, and relatively inexpensive method to discriminate between plant species and varieties.

  10. Brain tumour differentiation: rapid stratified serum diagnostics via attenuated total reflection Fourier-transform infrared spectroscopy.

    PubMed

    Hands, James R; Clemens, Graeme; Stables, Ryan; Ashton, Katherine; Brodbelt, Andrew; Davis, Charles; Dawson, Timothy P; Jenkinson, Michael D; Lea, Robert W; Walker, Carol; Baker, Matthew J

    2016-05-01

    The ability to diagnose cancer rapidly with high sensitivity and specificity is essential to exploit advances in new treatments to lead significant reductions in mortality and morbidity. Current cancer diagnostic tests observing tissue architecture and specific protein expression for specific cancers suffer from inter-observer variability, poor detection rates and occur when the patient is symptomatic. A new method for the detection of cancer using 1 μl of human serum, attenuated total reflection-Fourier transform infrared spectroscopy and pattern recognition algorithms is reported using a 433 patient dataset (3897 spectra). To the best of our knowledge, we present the largest study on serum mid-infrared spectroscopy for cancer research. We achieve optimum sensitivities and specificities using a Radial Basis Function Support Vector Machine of between 80.0 and 100 % for all strata and identify the major spectral features, hence biochemical components, responsible for the discrimination within each stratum. We assess feature fed-SVM analysis for our cancer versus non-cancer model and achieve 91.5 and 83.0 % sensitivity and specificity respectively. We demonstrate the use of infrared light to provide a spectral signature from human serum to detect, for the first time, cancer versus non-cancer, metastatic cancer versus organ confined, brain cancer severity and the organ of origin of metastatic disease from the same sample enabling stratified diagnostics depending upon the clinical question asked.

  11. Characterization of a variable angle reflection Fourier transform infrared accessory modified for surface plasmon resonance spectroscopy.

    PubMed

    Menegazzo, Nicola; Kegel, Laurel L; Kim, Yoon-Chang; Booksh, Karl S

    2010-10-01

    The Harrick AutoSeagull variable angle reflection accessory for Fourier transform infrared (FT-IR) spectrometers provides access to various spectroscopic techniques in a highly flexible platform. In particular, its ability to perform total internal reflection measurements is of interest because it also forms the basis for surface plasmon resonance (SPR) spectroscopy in prism-based configurations. The work presented here discusses the modification of the AutoSeagull to perform SPR spectroscopy, allowing for easy incorporation of the technique into most common FT-IR spectrometers. The wavelength dependency of the dielectric constant of the plasmon-supporting metal (in our case, gold) is largely responsible for the sensitivity attributed to changes in the sample's refractive index (RI) monitored by SPR spectroscopy. Furthermore, the optical properties of gold are such that when near-infrared (NIR) and/or mid-infrared (mid-IR) wavelengths are used to excite surface plasmons, higher sensitivities to RI changes are experienced compared to surface plasmons excited with visible wavelengths. The result is that in addition to instrumental simplicity, SPR analysis on FT-IR spectrometers, as permitted by the modified AutoSeagull, also benefits from the wavelength ranges accessible. Adaptation of the AutoSeagull to SPR spectroscopy involved the incorporation of slit apertures to minimize the angular spread reaching the detector, resulting in sharper SPR "dips" but at the cost of noisier spectra. In addition, discussion of the system's analytical performance includes comparison of dip quality as a function of slit size, tailoring of the dip minima location with respect to incident angle, and sensitivity to bulk RI changes.

  12. Compact imaging spectrometer combining Fourier transform spectroscopy with a Fabry-Perot interferometer.

    PubMed

    Pisani, Marco; Zucco, Massimo

    2009-05-11

    An imaging spectrometer based on a Fabry-Perot interferometer is presented. The Fabry-Perot interferometer scans the mirror distance up to contact and the intensity modulated light signal is transformed using a Fourier Transform based algorithm, as the Michelson based Fourier Transform Spectrometers does. The resulting instrument has the advantage of a compact, high numerical aperture, high luminosity hyperspectral imaging device. Theory of operation is described along with one experimental realization and preliminary results.

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

    PubMed

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

    2008-11-01

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

  14. Study of the hydrolysis of uranium hexafluoride by Fourier transform infrared spectroscopy

    SciTech Connect

    Anderson, S.P.

    1982-08-01

    The reaction of uranium hexafluoride with water has been studied by using Fourier transform infrared (FT-IR) spectroscopy. Several different methods for accomplishing this task have been carried out. In addition, interpretatins of the results have been made. These interpretations have been based on literature values for the reactants and for compounds analogous to possible products. It was shown that classical matrix-isolation techniques proved to be unsatisfactory for studying this reaction. Other methods were developed in order to obtain results. They were: (1) the codeposition of pure UF/sub 6/ and H/sub 2/O on a cold window at 16/sup 0/K, (2) the codeposition of argon matrix to sample ratios of 10:1 to 2:1 of UF/sub 6/ and H/sub 2/O at 16/sup 0/K, and (3) the annealing of the samples produced by (1) and (2) while they were being scanned with FT-IR. 78 refs., 86 figs., 7 tabs.

  15. Support vector machine based classification of fast Fourier transform spectroscopy of proteins

    NASA Astrophysics Data System (ADS)

    Lazarevic, Aleksandar; Pokrajac, Dragoljub; Marcano, Aristides; Melikechi, Noureddine

    2009-02-01

    Fast Fourier transform spectroscopy has proved to be a powerful method for study of the secondary structure of proteins since peak positions and their relative amplitude are affected by the number of hydrogen bridges that sustain this secondary structure. However, to our best knowledge, the method has not been used yet for identification of proteins within a complex matrix like a blood sample. The principal reason is the apparent similarity of protein infrared spectra with actual differences usually masked by the solvent contribution and other interactions. In this paper, we propose a novel machine learning based method that uses protein spectra for classification and identification of such proteins within a given sample. The proposed method uses principal component analysis (PCA) to identify most important linear combinations of original spectral components and then employs support vector machine (SVM) classification model applied on such identified combinations to categorize proteins into one of given groups. Our experiments have been performed on the set of four different proteins, namely: Bovine Serum Albumin, Leptin, Insulin-like Growth Factor 2 and Osteopontin. Our proposed method of applying principal component analysis along with support vector machines exhibits excellent classification accuracy when identifying proteins using their infrared spectra.

  16. New Atomic Data for Doubly Ionized Iron Group Atoms by High Resolution UV Fourier Transform Spectroscopy

    NASA Technical Reports Server (NTRS)

    Smith, Peter L.; Pickering, Juliet C.; Thorne, A. P.

    2002-01-01

    Currently available laboratory spectroscopic data of doubly ionized iron-group element were obtained about 50 years ago using spectrographs of modest dispersion, photographic plates, and eye estimates of intensities. The accuracy of the older wavelength data is about 10 mAngstroms at best, whereas wavelengths are now needed to an accuracy of 1 part in 10(exp 6) to 10(exp 7) (0.2 to 2 mAngstroms at 2000 Angstroms). The Fourier transform (FT) spectroscopy group at Imperial College, London, and collaborators at the Harvard College Observatory have used a unique VUV FT spectrometer in a program focussed on improving knowledge of spectra of many neutral and singly and doubly ionized, astrophysically important, iron group elements. Spectra of Fe II and Fe III have been recorded at UV and VUV wavelengths with signal-to-noise ratios of several hundred for the stronger lines. Wavelengths and energy levels for Fe III are an order of magnitude more accurate than previous work; analysis is close to completion. f-values for Fe II have been published.

  17. Use of an endoscope-compatible probe to detect colonic dysplasia with Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Mackanos, Mark A.; Hargrove, John; Wolters, Rolf; Du, Christine B.; Friedland, Shai; Soetikno, Roy M.; Contag, Christopher H.; Arroyo, May R.; Crawford, James M.; Wang, Thomas D.

    2009-07-01

    Fourier transform infrared (FTIR) spectroscopy is sensitive to the molecular composition of tissue and has the potential to identify premalignant tissue (dysplasia) as an adjunct to endoscopy. We demonstrate collection of mid-infrared absorption spectra with a silver halide (AgCl0.4Br0.6) optical fiber and use spectral preprocessing to identify optimal subranges that classify colonic mucosa as normal, hyperplasia, or dysplasia. We collected spectra (n=83) in the 950 to 1800 cm-1 regime on biopsy specimens obtained from human subjects (n=37). Subtle differences in the magnitude of the absorbance peaks at specific wave numbers were observed. The best double binary algorithm for distinguishing normal-versus-dysplasia and hyperplasia-versus-dysplasia was determined from an exhaustive search of spectral intervals and preprocessing techniques. Partial least squares discriminant analysis was used to classify the spectra using a leave-one-subject-out cross-validation strategy. The results were compared with histology reviewed independently by two gastrointestinal pathologists. The optimal thresholds identified resulted in an overall sensitivity, specificity, accuracy, and positive predictive value of 96%, 92%, 93%, and 82%, respectively. These results indicated that mid-infrared absorption spectra collected remotely with an optical fiber can be used to identify colonic dysplasia with high accuracy, suggesting that continued development of this technique for the early detection of cancer is promising.

  18. A novel wire mesh "cell" for studying lipid oxidative processes by fourier transform infrared spectroscopy.

    PubMed

    García-González, Diego L; van de Voort, Frederik R

    2009-05-01

    A novel infrared (IR) sample handling accessory has been developed to monitor and study oxidation processes of edible oils under moderate temperature conditions by Fourier transform infrared (FT-IR) spectroscopy. A reusable stainless steel mesh IR "cell" was designed and evaluated from the standpoint of mesh size, transmission characteristics, its ability to entrap oil, and techniques to apply sample and normalize path length so as to obtain good quality, reproducible spectra. The concept is to entrap oil within the mesh by means of its inherent surface tension and to take advantage of the high surface area provided by the mesh to facilitate rapid oxidation of the oil by air at ambient or slightly elevated temperatures without having to resort to more extreme temperature conditions to track oxidative changes in real time. Changes taking place in canola oil at room temperature, in the dark and exposed to light, as well as at 50 degrees C are presented to illustrate the performance of the cell in monitoring oxidative changes in real time (e.g., formation of hydroperoxides, loss of cis and formation of trans double bonds). The mesh cell should be useful for comparing the relative performance of antioxidants as well as evaluating the oxidative stability of oils, among other applications.

  19. Discrimination of olives according to fruit quality using Fourier transform Raman spectroscopy and pattern recognition techniques.

    PubMed

    Muik, Barbara; Lendl, Bernhard; Molina-Díaz, Antonio; Ortega-Calderón, Domingo; Ayora-Cañada, María José

    2004-10-06

    Fourier transform Raman spectroscopy combined with pattern recognition has been used to discriminate olives of different qualities. They included samples of sound olives, olives with frostbite, olives that have been collected from the ground, fermented olives, and olive samples with diseases. Milled olives were measured in a dedicated sample cup, which was rotated during spectrum acquisition. A preliminary study of the data set structure was performed using hierarchical cluster analysis and principal component analysis. Two supervised pattern recognition techniques, K-nearest neighbors and soft independent modeling of class analogy (SIMCA), were tested using a "leave-a-fourth-out" cross-validation procedure. SIMCA provided the best results, with prediction abilities of 95% for sound, 93% for frostbite, 96% for ground, and 92% for fermented olives. The olive samples with diseases (too few to define a class) were included in the validation and recognized as not belonging to any class. None of the damaged olive samples was wrongly predicted to the class of sound olives. With this approach a selection of sound olives for the production of high-quality virgin olive oil can be achieved.

  20. Fourier transform infrared spectroscopy of DNA from Borrelia burgdorferi sensu lato and Ixodes ricinus ticks

    NASA Astrophysics Data System (ADS)

    Muntean, Cristina M.; Stefan, Razvan; Bindea, Maria; Cozma, Vasile

    2013-06-01

    In this work we present a method for detection of motile and immotile Borrelia burgdorferi genomic DNA, in relation with infectious and noninfectious spirochetes. An FT-IR study of DNA isolated from B. burgdorferi sensu lato strains and from positive and negative Ixodes ricinus ticks, respectively, is reported. Motile bacterial cells from the species B. burgdorferi sensu stricto, Borrelia garinii and Borrelia afzelii were of interest. Also, FT-IR absorbance spectra of DNA from immotile spirochetes of B. burgdorferi sensu stricto, in the absence and presence of different antibiotics (doxycycline, erythromycin, gentamicin, penicillin V or phenoxymethylpenicillin, tetracycline, respectively) were investigated. FT-IR spectra, providing a high molecular structural information, have been analyzed in the wavenumber range 400-1800 cm-1. FT-IR signatures, spectroscopic band assignments and structural interpretations of these DNAs are reported. Spectral differences between FT-IR absorbances of DNAs from motile bacterial cells and immotile spirochetes, respectively, have been found. Particularly, alterations of the sugar-phosphate B-form chain in the case of DNA from Borrelia immotile cells, as compared with DNA from B. burgdorferi sensu lato motile cells have been observed. Based on this work, specific B. burgdorferi sensu lato and I. ricinus DNA-ligand interactions, respectively, might be further investigated using Fourier transform infrared spectroscopy.

  1. Various new applications of fiber optic infrared Fourier transform spectroscopy for dermatology

    NASA Astrophysics Data System (ADS)

    Bruch, Reinhard F.; Afanasyeva, Natalia I.; Sukuta, Sydney; Brooks, Angelique L.; Makhine, Volodymyr; Kolyakov, Sergei F.

    1999-02-01

    Fiberoptical evanescent wave Fourier transform infrared (FEW- FTIR) spectroscopy has been applied in the middle infrared (MIR) wavelength range (3 to 20 micrometer) to the in vivo diagnostics of normal skin tissue, acupuncture points as well as precancerous and cancerous conditions. The FTIR-FEW technique, using nontoxic unclad fibers, is suitable for noninvasive, sensitive investigations of skin tissue for various dermatological studies of skin caner, aging, laser treatment, cosmetics, skin allergies, etc. This method is direct, nondestructive, and fast (seconds). Our optical fibers are nonhygroscopic, flexible, and characterized by extremely low losses. In this study, we have noninvasively investigated more than 300 cases of normal skin, acupuncture points, precancerous and cancerous tissue in the range of 1400 to 1800 cm-1. The results of our analysis of skin and other tissue are discussed in terms of structural and mathematical similarities and differences on a molecular level. In addition, we have also performed cluster analysis, using principal component scores, to confirm pathological classifications and to discriminate between genders. We have found good agreement with prior pathological classifications for normal skin tissue and melanoma tumors and normal females were distinctly separate from males.

  2. Infrared intracavity laser absorption spectroscopy with a continuous-scan Fourier-transform interferometer.

    PubMed

    Cheng, J; Lin, H; Hu, S; He, S; Zhu, Q; Kachanov, A

    2000-05-01

    High-quality broadband infrared high-resolution spectra were obtained by use of the intracavity laser absorption spectroscopy technique with a Ti:sapphire laser in combination with a continuous-scan Fourier-transform (FT) interferometer. With electronic filtering used to smooth out the fluctuations of the laser power, the absorption of atmospheric water vapor in the range of 12,450-12,700 cm(-1) was recorded at a resolution of 0.05 cm(-1). A signal-to-noise ratio of greater than 300 was observed in this spectrum, corresponding to a minimum detectable absorption of approximately 2 x 10(-9) cm(-1). Comparison with previous measurements by use of a conventional FT technique shows that this method gives absorption spectra with highly accurate line positions along with reasonable line intensities. Investigation of the evolution of intracavity laser absorption spectra with the generation time is also shown to be possible with a continuous-scan FT spectrometer by use of the interleave rapid-scan method.

  3. Applications of Micro-Fourier Transform Infrared Spectroscopy (FTIR) in the Geological Sciences—A Review

    PubMed Central

    Chen, Yanyan; Zou, Caineng; Mastalerz, Maria; Hu, Suyun; Gasaway, Carley; Tao, Xiaowan

    2015-01-01

    Fourier transform infrared spectroscopy (FTIR) can provide crucial information on the molecular structure of organic and inorganic components and has been used extensively for chemical characterization of geological samples in the past few decades. In this paper, recent applications of FTIR in the geological sciences are reviewed. Particularly, its use in the characterization of geochemistry and thermal maturation of organic matter in coal and shale is addressed. These investigations demonstrate that the employment of high-resolution micro-FTIR imaging enables visualization and mapping of the distributions of organic matter and minerals on a micrometer scale in geological samples, and promotes an advanced understanding of heterogeneity of organic rich coal and shale. Additionally, micro-FTIR is particularly suitable for in situ, non-destructive characterization of minute microfossils, small fluid and melt inclusions within crystals, and volatiles in glasses and minerals. This technique can also assist in the chemotaxonomic classification of macrofossils such as plant fossils. These features, barely accessible with other analytical techniques, may provide fundamental information on paleoclimate, depositional environment, and the evolution of geological (e.g., volcanic and magmatic) systems. PMID:26694380

  4. Cancer diagnostics using Fourier transform fiber optic infrared evanescent wave spectroscopy (FTIR-FEWS)

    NASA Astrophysics Data System (ADS)

    Spielvogel, Juergen; Lobik, Leonid; Nissencorn, Israel; Hibst, Raimund; Gotshal, Yaron; Katzir, Abraham

    1998-06-01

    A Fourier transform IR spectrometer and IR transmitting AgClBr fibers were used for fiberoptic evanescent wave spectroscopy (FTIR-FEWS) of cancer. Malignant and healthy tissue samples were extracted from patients at the Meir Hospital in Israel, placed on a Silver Halide fiber, and measured using the FTIR-FEWS system. The IR spectra were analyzed and compared by taking the ratio of absorption of the active functional groups of Amide I at 1642 cm-1 and Amide II at 1545 cm-1. Clear differences appeared between the two types of tissue. When placing the tissue samples on bare fiber the reproducibility of the result was not satisfactory due to chemical interaction between the tissue and the fibers. This problem was solved by applying Polyethylene coating of thickness 1-2 μm on the fiber, leading to reproducible results. The results of these preliminary studies indicate that eh FTIR-FEWS technique can be used for cancer diagnostics. Combined with endoscopy this technique could be used to analyze tissues inside the body in vivo and in real time.

  5. Monitoring the sorption of propanoic acid by montmorillonite using Diffuse Reflectance Fourier Transform Infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Parker, R. W.; Frost, R. L.

    1998-06-01

    This paper describes how Diffuse Reflectance Fourier Transform Infrared (DRIFT) spectroscopy was used to monitor the sorption behavior of a short chain fatty acid, propanoic acid, on the clay mineral, montmorillonite. Organic acids bind to montmorillonite in two ways, either by dipole interaction with the oxygens in the interlayer space, or by bonding of the carboxylate anions to exposed aluminum ions. The DRIFT spectra of propanoic acid-montmorillonite complexes have bands at 1728 and 1554 cm-1, which are attributed to the symmetric, and antisymmetric stretching vibrations, respectively, of the C=O, ν(C=O)s, and O-C-O, ν(O-C-O)a, bonds of the carboxylic acid group. Each band represents one of the two different binding modes. These bands can be used to monitor the physical and chemical adsorption of the acid by the montmorillonite. When the peak area of each vibration is plotted against increasing acid concentration, both increase to a maximum. However the peak area for the ν(O-C-O)a vibration reaches a maximum at a much lower acid concentration than the ν(O=O)s vibration. The former maximum corresponds to saturation of the available binding sites on the edge surface aluminum ions. This concentration can be used to calculate the number of binding sites on the clay crystal. Where propanoic acid is allowed to diffuse from the clay, the bound fraction remains on the montmorillonite reducing the available acid that can be desorbed or leached from the clay.

  6. Characterization of historic silk by polarized attenuated total reflectance Fourier transform infrared spectroscopy for informed conservation.

    PubMed

    Garside, Paul; Lahlil, Sophia; Wyeth, Paul

    2005-10-01

    When assessing historic textiles and considering appropriate conservation, display, and storage strategies, characterizing the physical condition of the textiles is essential. Our work has concentrated on developing nondestructive or micro-destructive methodologies that will permit this. Previously, we have demonstrated a correlation between the physical deterioration of unweighted and "pink" tin (IV) chloride weighted silk and certain measurable spectroscopic and chromatographic signatures, derived from polarized Fourier transform infrared attenuated total reflectance (FTIR-ATR) spectroscopy (Pol-ATR) and high-performance liquid chromatography (HPLC) microsampling analyses. The application of the Pol-ATR technique to aged silk characterization has now been extended to include a more comprehensive range of weighting methods and aging regimes. This was intended to replicate the full spectrum of states of deterioration observed in silk textiles, from pristine to heavily degraded. Breaking strength was employed as a measure of the physical integrity of the fibers, and, as expected, decreased with aging. An orientational crystallinity parameter, reflecting the microstructural ordering of the fibroin polymer within the fibers, was derived from the Pol-ATR spectra. A good correlation was observed between the breaking strength of the variety of fibers and this parameter. This suggests that the physical state of historic silk fabrics might be adequately characterized for conservation purposes by such indirect micromethodology.

  7. Spectral noise due to sampling errors in Fourier-transform spectroscopy.

    PubMed

    Palchetti, L; Lastrucci, D

    2001-07-01

    An assessment is made of the spectral noise in Fourier-transform spectroscopy caused by sampling errors in the interferogram acquisition. Numerical evaluations are performed in the case of the REFIR (radiation explorer in the far infrared) instrument developed for the measurement of the long-wavelength Earth emissions from satellite platforms. In this case the slow response of a room-temperature pyroelectric detector, the relatively short acquisition time, the broadband operation, and the wish for a relaxed requirement of the mirror drive accuracy make sampling error an important issue. Different sampling methods can be considered for reduction of the spectral noise induced by sampling errors. The effects of different sampling methods are quantified and discussed for the selection of the most-suitable option for this instrument. We find that only sampling methods that introduce some compensation (either analog or digital) of the frequency dependence of amplitude and phase components of the acquisition-system responsivity provide satisfactory results. In particular, the equal time sampling followed by a digital filter and numerical resampling has been examined minutely with a simulation model used to perform sensitivity tests of the main parameters that characterize the procedure.

  8. Rapid and Reliable Identification of Food-Borne Yeasts by Fourier-Transform Infrared Spectroscopy

    PubMed Central

    Kümmerle, Michael; Scherer, Siegfried; Seiler, Herbert

    1998-01-01

    Computer-based Fourier-transform infrared spectroscopy (FT-IR) was used to identify food-borne, predominantly fermentative yeasts. Dried yeast suspensions provided the films suitable for FT-IR measurement. Informative windows in the spectrum were selected and combined to achieve optimal results. A reference spectrum library was assembled, based on 332 defined yeast strains from international yeast collections and our own isolates. All strains were identified with conventional methods using physiological and morphological characteristics. In order to assess identification quality, another 722 unknown yeast isolates not included in the reference spectrum library were identified both by classical methods and by comparison of their FT-IR spectra with those of the reference spectrum library. Ninety-seven and one-half percent of these isolates were identified correctly by FT-IR. Easy handling, rapid identification within 24 h when starting from a single colony, and a high differentiation capacity thus render FT-IR technology clearly superior to other routine methods for the identification of yeasts. PMID:9603836

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

    PubMed

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

    2010-01-01

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

  10. The rotational spectrum of epifluorohydrin measured by chirped-pulse Fourier transform microwave spectroscopy

    NASA Astrophysics Data System (ADS)

    Brown, Gordon G.; Dian, Brian C.; Douglass, Kevin O.; Geyer, Scott M.; Pate, Brooks H.

    2006-08-01

    The rotational spectrum of epifluorohydrin measured by chirped-pulse Fourier transform microwave (CP-FTMW) spectroscopy is presented. A new CP-FTMW spectrometer capable of measuring the entire 7.5-18.5 GHz spectrum with a single polarizing pulse is described briefly. The CP-FTMW spectrometer takes advantage of recent advances in digital electronics by utilizing a 4.2 GS/s arbitrary waveform generator as a frequency source and a 12 GHz digital oscilloscope to digitize the down converted molecular free induction decay (FID). Signal averaging in the time domain is used to increase the signal-to-noise ratio. The rotational constants of three unique conformers of epifluorohydrin were measured, as well as the rotational constants of the three unique 13C isotopomers and the 18O isotopomer (in natural abundance) of the most stable conformer. The rotational constants of the two less stable conformers differ significantly from those previously reported [F.G. Fujiwara, J.L. Painter, H. Kim, J. Mol. Struct. 41 (1977) 169-175]. Ab initio calculations were performed for all three conformations and are compared to experimental values.

  11. Diffuse correlation spectroscopy with a fast Fourier transform-based software autocorrelator

    NASA Astrophysics Data System (ADS)

    Dong, Jing; Bi, Renzhe; Ho, Jun Hui; Thong, Patricia S. P.; Soo, Khee-Chee; Lee, Kijoon

    2012-09-01

    Diffuse correlation spectroscopy (DCS) is an emerging noninvasive technique that probes the deep tissue blood flow, by using the time-averaged intensity autocorrelation function of the fluctuating diffuse reflectance signal. We present a fast Fourier transform (FFT)-based software autocorrelator that utilizes the graphical programming language LabVIEW (National Instruments) to complete data acquisition, recording, and processing tasks. The validation and evaluation experiments were conducted on an in-house flow phantom, human forearm, and photodynamic therapy (PDT) on mouse tumors under the acquisition rate of ˜400 kHz. The software autocorrelator in general has certain advantages, such as flexibility in raw photon count data preprocessing and low cost. In addition to that, our FFT-based software autocorrelator offers smoother starting and ending plateaus when compared to a hardware correlator, which could directly benefit the fitting results without too much sacrifice in speed. We show that the blood flow index (BFI) obtained by using a software autocorrelator exhibits better linear behavior in a phantom control experiment when compared to a hardware one. The results indicate that an FFT-based software autocorrelator can be an alternative solution to the conventional hardware ones in DCS systems with considerable benefits.

  12. Fourier-transform spectroscopy and potential construction of the (2){sup 1}Π state in KCs

    SciTech Connect

    Birzniece, I.; Nikolayeva, O.; Tamanis, M.; Ferber, R.

    2015-04-07

    The paper presents an empirical pointwise potential energy curve (PEC) of the (2){sup 1}Π state of the KCs molecule constructed by applying the Inverted Perturbation Approach routine. The experimental term values in the energy range E(v′, J′) ∈ [15 407; 16 579] cm{sup −1} involved in the fit were based on Fourier-Transform spectroscopy data obtained with 0.01 cm{sup −1} accuracy from the laser-induced (2){sup 1}Π → X{sup 1}Σ{sup +} fluorescence spectra. Buffer gas Ar was used to facilitate the appearance of rotation relaxation lines in the spectra, thus enlarging the (2){sup 1}Π data set and allowing determination of the Λ-splitting constants. The data set included vibrational v′ ∈ [0, 28] and rotational J′ ∈ [7, 274] quantum numbers covering about 67% of the potential well. The present PEC reproduces the overall set of data included in the fit with a standard deviation of 0.5 cm{sup −1}. The obtained value of the Λ-doubling constant q = + 1.8 × 10{sup −6} cm{sup −1} for J′ > 50 and v′ ∈ [0, 6] is in an excellent agreement with q = + 1.84 × 10{sup −6} cm{sup −1} reported in Kim, Lee, and Stolyarov [J. Mol. Spectrosc. 256, 57-67 (2009)].

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

    PubMed

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

    2014-01-01

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

  14. Nonlinear Fourier transformation spectroscopy of small molecules with intense attosecond pulse train

    NASA Astrophysics Data System (ADS)

    Okino, T.; Furukawa, Y.; Shimizu, T.; Nabekawa, Y.; Yamanouchi, K.; Midorikawa, K.

    2014-06-01

    We have developed an attosecond nonlinear molecular spectroscopic method called nonlinear Fourier transformation spectroscopy (NFTS) that uses an intense attosecond pulse train (APT) to induce multiphoton ionization processes. In the NFTS method, in addition to characterization of the temporal profile of attosecond pulses, the nonlinear molecular responses are encoded in the interferometric autocorrelation traces depending on the molecular species, their fragment ions and their kinetic energy distributions. The principle and applicability of the NFTS method are described in this paper along with the numerical simulations. The method is applied to diatomic molecules (N2 , D2 and O2) and polyatomic molecules (CO2, CH4 and SF6). Our results highlight the fact that nonlinear spectroscopic information of molecules in the short wavelength region can be obtained through the irradiation of intense APT by taking advantage of the broad spectral bandwidth of attosecond pulses. The development of the nonlinear spectroscopic method in attoseconds is expected to pave the way to investigate the ultrafast intramolecular electron motion such as ultrafast charge migration and electron correlation.

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

    PubMed Central

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

    2015-01-01

    This research addressed a rapid method to monitor hardwood chemical composition by applying Fourier transform infrared (FT-IR) spectroscopy, with particular interest in model performance for interpretation and prediction. Partial least squares (PLS) and principal components regression (PCR) were chosen as the primary models for comparison. Standard laboratory chemistry methods were employed on a mixed genus/species hardwood sample set to collect the original data. PLS was found to provide better predictive capability while PCR exhibited a more precise estimate of loading peaks and suggests that PCR is better for model interpretation of key underlying functional groups. Specifically, when PCR was utilized, an error in peak loading of ±15 cm−1 from the true mean was quantified. Application of the first derivative appeared to assist in improving both PCR and PLS loading precision. Research results identified the wavenumbers important in the prediction of extractives, lignin, cellulose, and hemicellulose and further demonstrated the utility in FT-IR for rapid monitoring of wood chemistry. PMID:26576321

  16. Applications of Micro-Fourier Transform Infrared Spectroscopy (FTIR) in the Geological Sciences—A Review

    SciTech Connect

    Chen, Yanyan; Zou, Caineng; Mastalerz, Maria; Hu, Suyun; Gasaway, Carley; Tao, Xiaowan

    2015-12-18

    Fourier transform infrared spectroscopy (FTIR) can provide crucial information on the molecular structure of organic and inorganic components and has been used extensively for chemical characterization of geological samples in the past few decades. In this paper, recent applications of FTIR in the geological sciences are reviewed. Particularly, its use in the characterization of geochemistry and thermal maturation of organic matter in coal and shale is addressed. These investigations demonstrate that the employment of high-resolution micro-FTIR imaging enables visualization and mapping of the distributions of organic matter and minerals on a micrometer scale in geological samples, and promotes an advanced understanding of heterogeneity of organic rich coal and shale. Additionally, micro-FTIR is particularly suitable for in situ, non-destructive characterization of minute microfossils, small fluid and melt inclusions within crystals, and volatiles in glasses and minerals. This technique can also assist in the chemotaxonomic classification of macrofossils such as plant fossils. These features, barely accessible with other analytical techniques, may provide fundamental information on paleoclimate, depositional environment, and the evolution of geological (e.g., volcanic and magmatic) systems.

  17. Applications of Micro-Fourier Transform Infrared Spectroscopy (FTIR) in the Geological Sciences—A Review

    DOE PAGES

    Chen, Yanyan; Zou, Caineng; Mastalerz, Maria; ...

    2015-12-18

    Fourier transform infrared spectroscopy (FTIR) can provide crucial information on the molecular structure of organic and inorganic components and has been used extensively for chemical characterization of geological samples in the past few decades. In this paper, recent applications of FTIR in the geological sciences are reviewed. Particularly, its use in the characterization of geochemistry and thermal maturation of organic matter in coal and shale is addressed. These investigations demonstrate that the employment of high-resolution micro-FTIR imaging enables visualization and mapping of the distributions of organic matter and minerals on a micrometer scale in geological samples, and promotes an advancedmore » understanding of heterogeneity of organic rich coal and shale. Additionally, micro-FTIR is particularly suitable for in situ, non-destructive characterization of minute microfossils, small fluid and melt inclusions within crystals, and volatiles in glasses and minerals. This technique can also assist in the chemotaxonomic classification of macrofossils such as plant fossils. These features, barely accessible with other analytical techniques, may provide fundamental information on paleoclimate, depositional environment, and the evolution of geological (e.g., volcanic and magmatic) systems.« less

  18. Exploring two-dimensional electron gases with two-dimensional Fourier transform spectroscopy

    SciTech Connect

    Paul, J.; Dey, P.; Karaiskaj, D.; Tokumoto, T.; Hilton, D. J.; Reno, J. L.

    2014-10-07

    The dephasing of the Fermi edge singularity excitations in two modulation doped single quantum wells of 12 nm and 18 nm thickness and in-well carrier concentration of ∼4 × 10{sup 11} cm{sup −2} was carefully measured using spectrally resolved four-wave mixing (FWM) and two-dimensional Fourier transform (2DFT) spectroscopy. Although the absorption at the Fermi edge is broad at this doping level, the spectrally resolved FWM shows narrow resonances. Two peaks are observed separated by the heavy hole/light hole energy splitting. Temperature dependent “rephasing” (S{sub 1}) 2DFT spectra show a rapid linear increase of the homogeneous linewidth with temperature. The dephasing rate increases faster with temperature in the narrower 12 nm quantum well, likely due to an increased carrier-phonon scattering rate. The S{sub 1} 2DFT spectra were measured using co-linear, cross-linear, and co-circular polarizations. Distinct 2DFT lineshapes were observed for co-linear and cross-linear polarizations, suggesting the existence of polarization dependent contributions. The “two-quantum coherence” (S{sub 3}) 2DFT spectra for the 12 nm quantum well show a single peak for both co-linear and co-circular polarizations.

  19. Two-Dimensional Fourier Transform Electronic Spectroscopy of Peridinin and Peridinin Analogs

    NASA Astrophysics Data System (ADS)

    Khosravi, Soroush; Bishop, Michael; Obaid, Razib; Whitelock, Hope; Carroll, Ann Marie; Lafountain, Amy; Frank, Harry; Beck, Warren; Gibson, George; Berrah, Nora

    2016-05-01

    The peridinin chlorophyll- a protein (PCP) is a light harvesting complex in dinoflagellates that exhibits a carotenoid-to-chlorophyll (Chl) a excitation energy transfer (EET) efficiency of 85-95%. Unlike most light harvesting complexes, where the number of carotenoids is less than Chl, each subunit of PCP contains eight tightly-packed peridinins surrounding two Chl a molecules. The unusual solvent polarity dependence of the lowest excited S1 state of peridinin suggests the presence of an intramolecular charge-transfer (ICT) state. The nature of the ICT state, its coupling to the S1 of peridinin, and whether it enables the high EET efficiency is still unclear. Two-dimensional electronic Fourier transform spectroscopy (2DES) is a powerful method capable of examining these issues. The present work examines the ICT state of peridinin and peridinin analogs that have diminished ICT character. 2DES data adding new insight into the spectral signatures and nature of the ICT state in peridinin will be presented. Funded by the DoE-BES, Grant No. DE-SC0012376.

  20. High Throughput Operando Studies using Fourier Transform Infrared Imaging and Raman Spectroscopy

    SciTech Connect

    Li, Guosheng; Hu, Dehong; Xia, Guanguang; White, John M.; Zhang, Z. Conrad

    2008-07-01

    A prototype operando high throughput (OHT) reactor designed and built for catalyst screening and characterization combines Fourier transform infrared (FT-IR) imaging and Raman spectroscopy in operando conditions. Using a focal plane array (FPA) detector (HgCdTe FPA, 128×128 pixels, and 1,610 Hz frame rate) for the FT-IR imaging system, the catalyst activity and selectivity of all parallel reaction channels can be simultaneously followed. Each image dataset possesses16,384 IR spectra with a spectral range of 800 to 4000 cm-1 with an 8 cm-1 resolution. Depending on the signal-to-noise ratio, 2 to 20 seconds are needed to generate a full image of all reaction channels from a dataset. Results on reactant conversion and product selectivity are obtained from FT-IR spectral analysis. Six novel Raman probes, one for each reaction channel, were specially designed and house built at Pacific Northwest National Laboratory (PNNL), to simultaneously collect Raman spectra of the catalysts and possible reaction intermediates on the catalyst surface under operando conditions. As a model system, methanol partial oxidation reaction on silica-supported molybdenum oxide (MoO3/SiO2) catalysts has been studied under different reaction conditions to demonstrate the performance of the OHT reactor.

  1. Metabolomic Prediction of Pregnancy Viability in Superovulated Cattle Embryos and Recipients with Fourier Transform Infrared Spectroscopy

    PubMed Central

    Correia, Eva; Ponsart, Claire; Guyader-Joly, Catherine; Martínez-Bello, Daniel; Marquant-Le Guienne, Brigitte; Fernandez-Gonzalez, Alfonso; Díez, Carmen; Caamaño, Jose Nestor; Trigal, Beatriz; Humblot, Patrice; Carrocera, Susana; Martin, David

    2014-01-01

    We analyzed embryo culture medium (CM) and recipient blood plasma using Fourier transform infrared spectroscopy (FTIR) metabolomics to identify spectral models predictive of pregnancy outcome. Embryos collected on Day 6 from superovulated cows in 2 countries were individually cultured in synthetic oviduct fluid medium with BSA for 24 h before embryo transfer. Spent CM, blank controls, and plasma samples (Day 0 and Day 7) were evaluated using FTIR. The spectra obtained were analyzed. The discrimination capability of the classifiers was assessed for accuracy, sensitivity (pregnancy), specificity (nonpregnancy), and area under the ROC curve (AUC). Endpoints considered were Day 60 pregnancy and birth. High AUC was obtained for Day 60 pregnancy in CM within individual laboratories (France AUC = 0.751 ± 0.039, Spain AUC = 0.718 ± 0.024), while cumulative data decreased the AUC (AUC = 0.604  ±  0.029). Predictions for CM at birth were lower than Day 60 pregnancy. Predictions with plasma at birth improved cumulative over individual results (Day 0: France AUC = 0.690 ± 0.044; Spain AUC < 0.55; cumulative AUC = 0.747 ± 0.032). Plasma generally predicted pregnancy and birth better than CM. These first results show that FTIR metabolomics could allow the identification of embryos and recipients with improved pregnancy viability, which may contribute to increasing the efficiency of selection schemes based on ET. PMID:24834432

  2. Fourier Transform Infrared Spectroscopy of CH{_3}OO Radical in Mid-Infrared Range

    NASA Astrophysics Data System (ADS)

    Hsu, Kuo-Hsiang; Lee, Yuan-Pern; Huang, Meng; Miller, Terry A.

    2013-06-01

    A mid-infrared spectrum of the CH{_3}OO radical at room temperature has been measured by Fourier-transform infrared spectroscopy. The CH{_3}OO radicals were produced by photolysis of a CH{_3}I/O{_2} mixture at 248 nm or a CH3COCH3/O2 mixture at 193 nm; the total pressure is 100 Torr and the precursor is about 1.6-2.0%. The {ν_2}, {ν_5}, {ν_6}, {ν_7}, and {ν_9} fundamental bands with origins at 2954.0, 1182.6, 1118.0, 910.8, and 3021.4 cm^{-1} have been observed, which are in good agreement with previous low-resolution work. Particular attention has been given to simulate the rotational structure of the {ν_2} band. Sequence band structure from the methyl torsion mode {ν_{12}} was included in the simulation of this band as well as some transitions from the precursor. The simulation shows generally good consistency with the experimental spectrum and allows the determination of the molecule's rotational constants. D.-R. Huang, L.-K. Chu, and Y.-P. Lee J. Chem. Phys. 127, 7 (2007)

  3. 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.

  4. The application of Fourier transform spectroscopy to the remote identification of solids in the solar system

    NASA Technical Reports Server (NTRS)

    Larson, H. P.; Fink, U.

    1977-01-01

    The techniques of Fourier transform spectroscopy combined with large aperture telescopes and advances in detector technology now permit infrared (at a wavelength greater than 1 micron) observations of the surfaces of small solar system objects such as asteroids and satellites. The results demonstrate that this activity can produce important new compositional information related to the origin and evolution of the solar system. The detection of water ice in Saturn's rings and on some of the satellites of Jupiter and Saturn confirm expectations that ices are important mineralogical components in the chemistry of the outer solar system. More recent studies of the mineralogical composition of the surfaces of asteroids provide a new observational link to the origin of meteorites and the early thermal history of the solar system. These results have been dependent upon supporting laboratory studies of the spectral behavior of ices and minerals to define the potential, and limitations, of the method. Since many of the astronomical observations have been exploratory in nature, prospects are good that continued refinement of the techniques will lead to additional insights.

  5. [Study on analysis of copy paper by Fourier transform infrared spectroscopy].

    PubMed

    Li, Ji-Min; Wang, Yan-Ji; Wang, Jing-Han; Yao, Li-Juan; Zhang, Biao

    2009-06-01

    A new method of fast identification of copy papers by Fourier transform infrared spectroscopy (FTIR) was developed. The kinds of filler and the cellulosic degree of crystallinity were analyzed by FTIR, and the ageing curves of cellulosic paper were studied with heating and ultraviolet light. The cellulosic degree of crystallinity was showed by the ratio of absorbance at 1 429 cm(-1) to that at 893 cm(-1), the standard deviation of different brands of copy papers was 0.010 7-0.016 0, and the standard deviation of the same brands of copy papers was 0.014 8. The kinds of filler and the cellulosic degree of crystallinity were different in copy papers from different brands of different manufacturing plants, different brands of same manufacturing plants and different manufacturing times of the same brands from the same manufacturing plants, and the curves of ageing were different with heating and ultraviolet light. The results of fast identification of copy papers by FTIR are satisfactory.

  6. Volatile gas concentrations in turkey houses estimated by Fourier Transform Infrared Spectroscopy (FTIR).

    PubMed

    Witkowska, D

    2013-06-01

    1. The aim of the present study was to estimate gas concentrations in commercial turkey houses by Fourier Transform Infrared Spectroscopy (FTIR). 2. The experiment was conducted in 5 buildings of a commercial turkey farm. The measurements of gases were carried out every 3 weeks of the growth cycle. 3. The results demonstrate that ammonia and carbon dioxide are the prevalent gases released during the entire production cycle in turkey houses. The mean concentrations of the above compounds ranged between 4-31 ppm and 220-2058 ppm, respectively. Thiols, nitriles, amines, aldehydes, hydrocarbons and other organic and inorganic compounds also occurred in turkey houses, but they were emitted periodically and their mean concentrations were significantly lower in comparison with CO2 and NH3. 4. Lower ventilation ratio and higher moisture of excreta in the first half of the growth period accelerated the release of some gases, whereas gradual faeces and urine accumulation contributed to an increase in the concentration of selected organic compounds. 5. A portable FTIR analyser is a useful device for measuring gas concentrations in commercial turkey farms, and it supports determinations of tolerable emission limits in turkey production.

  7. Classification of select category A and B bacteria by Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Samuels, Alan C.; Snyder, A. Peter; St. Amant, Diane; Emge, Darren K.; Minter, Jennifer; Campbell, Mark; Tripathi, Ashish

    2008-04-01

    Relatively few reports have investigated the determination and classification of pathogens such as the National Institute of Allergy and Infectious Diseases (NIAID) Category A Bacillus anthracis spores and cells (BA), Yersinia species, Francisella tularensis (FT), and Category B Brucella species from FTIR spectra. We investigated the classification ability of the Fourier transform infrared (FTIR) spectra of viable pathogenic and non-pathogenic NIAID Category A and B bacteria. The impact of different growth media, growth time and temperature, rolling circle filter of the data, and wavelength range were investigated for their microorganism differentiation. Various 2-D PC plots provided differential degrees of separation with respect to the four viable, bacterial genera including the BA sub-categories of pathogenic spores, vegetative cells, and nonpathogenic vegetative cells. FT spectra were separated from that of the three other genera. The BA pathogenic spore strains 1029, LA1, and Ames were clearly differentiated from the rest of the dataset. Yersinia species were distinctly separated from the remaining dataset and could also be classified by growth media. This work provided evidence that FTIR spectroscopy can separate the four major pathogenic bacterial genera of NIAID Category A and B biological threat agents.

  8. Fourier Transform Infrared Spectroscopy of CF4 on the GEC Reference Cell

    NASA Technical Reports Server (NTRS)

    Rao, M. V. V. S.; Sharma, S. P.; Meyyappan, M.; Cruden, Brett A.; Arnold, Jim (Technical Monitor)

    2001-01-01

    Fourier Transform Infrared Spectroscopy (FTIR) has been used to characterize inductively coupled CF4 plasmas in a GEC Reference Cell in-situ In examining these FTIR spectra, several assumptions and approximations of FTIR analysis are addressed. This includes the density dependence of cross-sections, non-linear effects in the addition of overlapping bands and the effect of spatial variations in density and temperature, This analysis demonstrates that temperatures extracted from MR spectra may provide a poor estimate of the true neutral plasma temperature. The FTIR spectra are dominated by unreacted CF, accounting for 40-60% of the gas products. The amount of CF4 consumption is found to have a marked dependence on power, and is nearly independent of pressure in the range of 10-50 mtorr. Small amounts of C2F6 are observed at low power. Also observed are etching products from the quartz window SiF4 COF2 and CO which occur in approximately equal ratios and together account for less than 10% of the gas. The concentrations of these species are nearly independent of pressure. CFx radicals are below the detection limit of this apparatus (approx. 1012/cc).

  9. Applications of Micro-Fourier Transform Infrared Spectroscopy (FTIR) in the Geological Sciences--A Review.

    PubMed

    Chen, Yanyan; Zou, Caineng; Mastalerz, Maria; Hu, Suyun; Gasaway, Carley; Tao, Xiaowan

    2015-12-18

    Fourier transform infrared spectroscopy (FTIR) can provide crucial information on the molecular structure of organic and inorganic components and has been used extensively for chemical characterization of geological samples in the past few decades. In this paper, recent applications of FTIR in the geological sciences are reviewed. Particularly, its use in the characterization of geochemistry and thermal maturation of organic matter in coal and shale is addressed. These investigations demonstrate that the employment of high-resolution micro-FTIR imaging enables visualization and mapping of the distributions of organic matter and minerals on a micrometer scale in geological samples, and promotes an advanced understanding of heterogeneity of organic rich coal and shale. Additionally, micro-FTIR is particularly suitable for in situ, non-destructive characterization of minute microfossils, small fluid and melt inclusions within crystals, and volatiles in glasses and minerals. This technique can also assist in the chemotaxonomic classification of macrofossils such as plant fossils. These features, barely accessible with other analytical techniques, may provide fundamental information on paleoclimate, depositional environment, and the evolution of geological (e.g., volcanic and magmatic) systems.

  10. [Quantitative analysis of nitrate in atmospheric particulates PM2.5 with Fourier transform infrared spectroscopy].

    PubMed

    Liu, Na; Wei, Xiu-li; Gao, Min-guang; Xu, Liang; Jiao, Yang; Li, Sheng; Tong, Jing-jing; Cheng, Si-yang

    2013-09-01

    Airborne fine particulate matter PM2.5 as one of composite core pollutants of air pollution is concerned and NO as one of the main components of water-soluble ions has an important impact on precipitation and human health, so searching a method of rapid and reliable detection is an important work. According to advantages of the Fourier transform infrared spectroscopy technology, the infrared spectrum of NO3- in NH4NO3 was compared with PM2.5 by a sampling method of making film. The result shows that their spectra are consistent with each other. A range of infrared spectra of different masses of NO3- were measured and the absorbance was fitted with mass, correlation and mass range of which are 0.994 8 and 7.82-73.78 microg, respectively. According to the corresponding relationship of mass between solution and sample film, the FTIR of the sample film was measured directly and mass concentrations of NO3- in a month (between 2012-03-20 and 2012-04-20) of Hefei area are listed and the average is 4.1713 microg x m(-3).

  11. In situ CF3 Detection in Low Pressure Inductive Discharges by Fourier Transform Infrared Spectroscopy

    NASA Technical Reports Server (NTRS)

    Kim, J. S.; Cappelli, M. A.; Sharma, S. P.; Arnold, J. O. (Technical Monitor)

    1998-01-01

    The detection of CF(x) (x=1-3) radicals in low pressure discharges using source gases such as CF4 and CHF3 is of importance to the understanding of their chemical structure and relevance in plasma based etching processes. These radicals are known to contribute to the formation of fluorocarbon polymer films, which affect the selectivity and anisotropy of etching. In this study, we present preliminary results of the quantitative measurement of trifluoromethyl radicals, CF3, in low pressure discharges. The discharge studied here is an inductively (transformer) coupled plasma (ICP) source in the GEC reference cell, operating on pure CF4 at pressures ranging from 10 - 100 mTorr, This plasma source generates higher electron number densities at lower operating pressures than obtainable with the parallel-plate capacitively coupled version of the GEC reference cell. Also, this expanded operating regime is more relevant to new generations of industrial plasma reactors being used by the microelectronics industry. Fourier transform infrared (FTIR) spectroscopy is employed to observe the absorption band of CF3 radicals in the electronic ground state X2Al in the region of 1233-1270/cm. The spectrometer is equipped with a high sensitivity HgCdTe (MCT) detector and has a fixed resolution of 0.125/cm. The CF3 concentrations are measured for a range of operating pressures and discharge power levels.

  12. [Evaluation of Malassezia species by Fourier transform infrared (FT-IR) spectroscopy].

    PubMed

    Ergin, Cağrı; Vuran, M Emre; Gök, Yaşar; Ozdemir, Durmuş; Karaarslan, Aydın; Kaleli, Ilknur; Zorbozan, Orçun; Kabay, Nilgün; Con, Ahmet Hilmi

    2011-10-01

    Malassezia species which are lipophilic exobasidiomycetes fungi, have been accepted as members of normal cutaneous flora as well as causative agent of certain skin diseases. In routine microbiology laboratory, species identification based on phenotypic characters may not yield identical results with taxonomic studies. Lipophilic and lipid-dependent Malassezia yeasts require lipid-enriched complex media. For this reason, Fourier transform infrared (FT-IR) spectroscopy analysis focused on lipid window may be useful for identification of Malassezia species. In this study, 10 different standard Malassezia species (M.dermatis CBS 9145, M.furfur CBS 7019, M.japonica CBS 9432, M.globosa CBS 7966, M.nana CBS 9561, M.obtusa CBS 7876, M.pachydermatis CBS 1879, M.slooffiae CBS 7956, M.sympodialis CBS 7222 and M.yamatoensis CBS 9725) which are human pathogens, have been analyzed by FT-IR spectroscopy following standard cultivation onto modified Dixon agar medium. Results showed that two main groups (M1; M.globosa, M.obtusa, M.sympodialis, M.dermatis, M.pachydermatis vs, M2; M.furfur, M.japonica, M.nana, M.slooffiae, M.yamatoensis) were discriminated by whole spectra analysis. M.obtusa in M1 by 1686-1606 cm-1 wavenumber ranges and M.japonicum in M2 by 2993-2812 cm-1 wavenumber ranges were identified with low level discrimination power. Discriminatory areas for species differentiation of M1 members as M.sympodialis, M.globosa and M.pachydermatis and M2 members as M.furfur and M.yamatoensis could not be identified. Several spectral windows analysis results revealed that FT-IR spectroscopy was not sufficient for species identification of culture grown Malassezia species.

  13. Infrared, Fourier transform far infrared spectroscopy, and viscosimetry research of aqueous-glycol fluids with thickener reology properties

    NASA Astrophysics Data System (ADS)

    Melnikov, Vyacheslav; Komarova, Tatyana; Vatagin, Vladimir; Bronnikova, Alla; Usol'tseva, Nadezhda

    1997-03-01

    At the first time Fourier transform far infrared spectroscopy in sequences with infrared spectroscopy and viscosimetry was applied to research of new water soluble oil composition possessing higher antiwear resistance, and antirust properties than produced by industry ones. A new structure for these compounds like micelleformation or hexagonal mesogenes without optical anisotropy at 55 - 65 degrees Celsius and defined composition have been found. Obtained data are discussed on base of modern advantages in the field of intermolecular interaction.

  14. Optical Frequency Comb Fourier Transform Spectroscopy with Resolution Exceeding the Limit Set by the Optical Path Difference

    NASA Astrophysics Data System (ADS)

    Foltynowicz, Aleksandra; Rutkowski, Lucile; Johanssson, Alexandra C.; Khodabakhsh, Amir; Maslowski, Piotr; Kowzan, Grzegorz; Lee, Kevin; Fermann, Martin

    2015-06-01

    Fourier transform spectrometers (FTS) based on optical frequency combs (OFC) allow detection of broadband molecular spectra with high signal-to-noise ratios within acquisition times orders of magnitude shorter than traditional FTIRs based on thermal sources. Due to the pulsed nature of OFCs the interferogram consists of a series of bursts rather than a single burst at zero optical path difference (OPD). The comb mode structure can be resolved by acquiring multiple bursts, in both mechanical FTS systems and dual-comb spectroscopy. However, in all existing demonstrations the resolution was ultimately limited either by the maximum available OPD between the interferometer arms or by the total acquisition time enabled by the storage memory. We present a method that provides spectral resolution exceeding the limit set by the maximum OPD using an interferogram containing only a single burst. The method allows measurements of absorption lines narrower than the OPD-limited resolution without any influence of the instrumental lineshape function. We demonstrate this by measuring undistorted CO2 and CO absorption lines with linewidth narrower than the OPD-limited resolution using OFC-based mechanical FTS in the near- and mid-infrared wavelength ranges. The near-infrared system is based on an Er:fiber femtosecond laser locked to a high finesse cavity, while the mid-infrared system is based on a Tm:fiber-laser-pumped optical parametric oscillator coupled to a multi-pass cell. We show that the method allows acquisition of high-resolution molecular spectra with interferometer length orders of magnitude shorter than traditional FTIR. Mandon, J., G. Guelachvili, and N. Picque, Nat. Phot., 2009. 3(2): p. 99-102. Zeitouny, M., et al., Ann. Phys., 2013. 525(6): p. 437-442. Zolot, A.M., et al., Opt. Lett., 2012. 37(4): p. 638-640.

  15. Two-dimensional Fourier transform electronic spectroscopy at a conical intersection

    SciTech Connect

    Kitney-Hayes, Katherine A.; Ferro, Allison A.; Tiwari, Vivek; Jonas, David M.

    2014-03-28

    We report measurement and modeling of two-dimensional (2D) electronic spectra of a silicon naphthalocyanine (SiNc) in benzonitrile, a system for which the polarization anisotropy reveals passage through a square-symmetric Jahn-Teller conical intersection in ∼100 fs [D. A. Farrow, W. Qian, E. R. Smith, A. A. Ferro, and D. M. Jonas, J. Chem. Phys. 128, 144510 (2008)]. The measured 2D Fourier transform (FT) spectra indicate loss of electronic coherence on a similar timescale. The 2D spectra arising from femtosecond vibronic dynamics through the conical funnel are modeled by full non-adiabatic treatment of the coupled electronic and vibrational dynamics for a pair of un-damped Jahn-Teller active vibrations responsible for both electronic decoherence and population transfer. Additional damped Jahn-Teller active modes that can cause only decoherence or population transfer are treated with analytical response functions that can be incorporated into the numerical non-adiabatic calculation by exploiting symmetry assignment of degenerate vibronic eigenstates to one of two electronic states. Franck-Condon active totally symmetric modes are incorporated analytically. The calculations reveal that these conical intersection dynamics alone are incapable of destroying the coherence of the initially prepared wavepacket on the experimentally observed timescale and predict an unobserved recurrence in the photon echo slice at ∼200 fs. Agreement with the experimental two-dimensional electronic spectra necessitates a role for totally symmetric vibrational dynamics in causing the echo slice to decay on a ∼100 fs timescale. This extended model also reproduces the ∼100 fs ultrafast electronic anisotropy decay in SiNc when an “asymmetric solvation mode” with a small stabilization energy of ∼2 cm{sup −1} is included. Although calculations show that inhomogeneities in the energy gap between excited states can broaden the anti-diagonal 2D lineshape, the anti-diagonal width is

  16. Physical stability and recrystallization kinetics of amorphous ibipinabant drug product by fourier transform raman spectroscopy.

    PubMed

    Sinclair, Wayne; Leane, Michael; Clarke, Graham; Dennis, Andrew; Tobyn, Mike; Timmins, Peter

    2011-11-01

    The solid-state physical stability and recrystallization kinetics during storage stability are described for an amorphous solid dispersed drug substance, ibipinabant, at a low concentration (1.0%, w/w) in a solid oral dosage form (tablet). The recrystallization behavior of the amorphous ibipinabant-polyvinylpyrrolidone solid dispersion in the tablet product was characterized by Fourier transform (FT) Raman spectroscopy. A partial least-square analysis used for multivariate calibration based on Raman spectra was developed and validated to detect less than 5% (w/w) of the crystalline form (equivalent to less than 0.05% of the total mass of the tablet). The method provided reliable and highly accurate predictive crystallinity assessments after exposure to a variety of stability storage conditions. It was determined that exposure to moisture had a significant impact on the crystallinity of amorphous ibipinabant. The information provided by the method has potential utility for predictive physical stability assessments. Dissolution testing demonstrated that the predicted crystallinity had a direct correlation with this physical property of the drug product. Recrystallization kinetics was measured using FT Raman spectroscopy for the solid dispersion from the tablet product stored at controlled temperature and relative humidity. The measurements were evaluated by application of the Johnson-Mehl-Avrami (JMA) kinetic model to determine recrystallization rate constants and Avrami exponent (n = 2). The analysis showed that the JMA equation could describe the process very well, and indicated that the recrystallization kinetics observed was a two-step process with an induction period (nucleation) followed by rod-like crystal growth.

  17. Low-temperature Fourier transform infrared spectroscopy of photoactive yellow protein.

    PubMed

    Imamoto, Y; Shirahige, Y; Tokunaga, F; Kinoshita, T; Yoshihara, K; Kataoka, M

    2001-07-31

    The photocycle intermediates of photoactive yellow protein (PYP) were characterized by low-temperature Fourier transform infrared spectroscopy. The difference FTIR spectra of PYP(B), PYP(H), PYP(L), and PYP(M) minus PYP were measured under the irradiation condition determined by UV-visible spectroscopy. Although the chromophore bands of PYP(B) were weak, intense sharp bands complementary to the 1163-cm(-1) band of PYP, which show the chromophore is deprotonated, were observed at 1168-1169 cm(-1) for PYP(H) and PYP(L), indicating that the proton at Glu46 is not transferred before formation of PYP(M). Free trans-p-coumaric acid had a 1294-cm(-1) band, which was shifted to 1288 cm(-1) in the cis form. All the difference FTIR spectra obtained had the pair of bands corresponding to them, indicating that all the intermediates have the chromophore in the cis configuration. The characteristic vibrational modes at 1020-960 cm(-1) distinguished the intermediates. Because these modes were shifted by deuterium-labeling at the ethylene bond of the chromophore while labeling at the phenol part had no effect, they were attributed to the ethylene bond region. Hence, structural differences among the intermediates are present in this region. Bands at about 1730 cm(-1), which show that Glu46 is protonated, were observed for all intermediates except for PYP(M). Because the frequency of this mode was constant in PYP(B), PYP(H), and PYP(L), the environment of Glu46 is conserved in these intermediates. The photocycle of PYP would therefore proceed by changing the structure of the twisted ethylene bond of the chromophore.

  18. High-throughput biochemical fingerprinting of Saccharomyces cerevisiae by Fourier transform infrared spectroscopy.

    PubMed

    Kohler, Achim; Böcker, Ulrike; Shapaval, Volha; Forsmark, Annabelle; Andersson, Mats; Warringer, Jonas; Martens, Harald; Omholt, Stig W; Blomberg, Anders

    2015-01-01

    Single-channel optical density measurements of population growth are the dominant large scale phenotyping methodology for bridging the gene-function gap in yeast. However, a substantial amount of the genetic variation induced by single allele, single gene or double gene knock-out technologies fail to manifest in detectable growth phenotypes under conditions readily testable in the laboratory. Thus, new high-throughput phenotyping technologies capable of providing information about molecular level consequences of genetic variation are sorely needed. Here we report a protocol for high-throughput Fourier transform infrared spectroscopy (FTIR) measuring biochemical fingerprints of yeast strains. It includes high-throughput cultivation for FTIR spectroscopy, FTIR measurements and spectral pre-treatment to increase measurement accuracy. We demonstrate its capacity to distinguish not only yeast genera, species and populations, but also strains that differ only by a single gene, its excellent signal-to-noise ratio and its relative robustness to measurement bias. Finally, we illustrated its applicability by determining the FTIR signatures of all viable Saccharomyces cerevisiae single gene knock-outs corresponding to lipid biosynthesis genes. Many of the examined knock-out strains showed distinct, highly reproducible FTIR phenotypes despite having no detectable growth phenotype. These phenotypes were confirmed by conventional lipid analysis and could be linked to specific changes in lipid composition. We conclude that the introduced protocol is robust to noise and bias, possible to apply on a very large scale, and capable of generating biologically meaningful biochemical fingerprints that are strain specific, even when strains lack detectable growth phenotypes. Thus, it has a substantial potential for application in the molecular functionalization of the yeast genome.

  19. Component analyses of urinary nanocrystallites of uric acid stone formers by combination of high-resolution transmission electron microscopy, fast Fourier transformation, energy dispersive X-ray spectroscopy, X-ray diffraction and Fourier transform infrared spectroscopy.

    PubMed

    Sun, Xin-Yuan; Xue, Jun-Fa; Xia, Zhi-Yue; Ouyang, Jian-Ming

    2015-06-01

    This study aimed to analyse the components of nanocrystallites in urines of patients with uric acid (UA) stones. X-ray diffraction (XRD), Fourier transform infrared spectroscopy, high-resolution transmission electron microscopy (HRTEM), fast Fourier transformation (FFT) of HRTEM, and energy dispersive X-ray spectroscopy (EDS) were performed to analyse the components of these nanocrystallites. XRD and FFT showed that the main component of urinary nanocrystallites was UA, which contains a small amount of calcium oxalate monohydrate and phosphates. EDS showed the characteristic absorption peaks of C, O, Ca and P. The formation of UA stones was closely related to a large number of UA nanocrystallites in urine. A combination of HRTEM, FFT, EDS and XRD analyses could be performed accurately to analyse the components of urinary nanocrystallites.

  20. DNA binding to crystalline silica characterized by Fourier-transform infrared spectroscopy.

    PubMed Central

    Mao, Y; Daniel, L N; Whittaker, N; Saffiotti, U

    1994-01-01

    The interaction of DNA with crystalline silica in buffered aqueous solutions at physiologic pH has been investigated by Fourier-transform infrared spectroscopy (FT-IR). In aqueous buffer, significant changes occur in the spectra of DNA and silica upon coincubation, suggesting that a DNA-silica complex forms as silica interacts with DNA. As compared to the spectrum of silica alone, the changes in the FT-IR spectrum of silica in the DNA-silica complex are consistent with an Si-O bond perturbation on the surface of the silica crystal. DNA remains in a B-form conformation in the DNA-silica complex. The most prominent changes in the DNA spectrum occur in the 1225 to 1000 cm-1 region. Upon binding, the PO2- asymmetric stretch at 1225 cm-1 is increased in intensity and slightly shifted to lower frequencies; the PO2- symmetric stretch at 1086 cm-1 is markedly increased in intensity and the band at 1053 cm-1, representing either the phosphodiester or the C-O stretch of DNA backbone, is significantly reduced in intensity. In D2O buffer, the DNA spectrum reveals a marked increase in intensity of the peak at 1086 cm-1 and a progressive decrease in intensity of the peak at 1053 cm-1 when DNA is exposed to increasing concentrations of silica. The carbonyl band at 1688 cm-1 diminishes and shifts to slightly lower frequencies with increasing concentrations of silica. The present study demonstrates that crystalline silica binds to the phosphate-sugar backbone of DNA.(ABSTRACT TRUNCATED AT 250 WORDS) PMID:7705292

  1. Interaction between Soluble and Membrane-Embedded Potassium Channel Peptides Monitored by Fourier Transform Infrared Spectroscopy

    PubMed Central

    Abbott, Geoffrey W.; Ramesh, Bala; Srai, Surjit K.

    2012-01-01

    Recent studies have explored the utility of Fourier transform infrared spectroscopy (FTIR) in dynamic monitoring of soluble protein-protein interactions. Here, we investigated the applicability of FTIR to detect interaction between synthetic soluble and phospholipid-embedded peptides corresponding to, respectively, a voltage-gated potassium (Kv) channel inactivation domain (ID) and S4–S6 of the Shaker Kv channel (KV1; including the S4–S5 linker “pre-inactivation” ID binding site). KV1 was predominantly α-helical at 30°C when incorporated into dimyristoyl-l-α-phosphatidylcholine (DMPC) bilayers. Cooling to induce a shift in DMPC from liquid crystalline to gel phase reversibly decreased KV1 helicity, and was previously shown to partially extrude a synthetic S4 peptide. While no interaction was detected in liquid crystalline DMPC, upon cooling to induce the DMPC gel phase a reversible amide I peak (1633 cm−1) consistent with novel hydrogen bond formation was detected. This spectral shift was not observed for KV1 in the absence of ID (or vice versa), nor when the non-inactivating mutant V7E ID was applied to KV1 under similar conditions. Alteration of salt or redox conditions affected KV1-ID hydrogen bonding in a manner suggesting electrostatic KV1-ID interaction favored by a hairpin conformation for the ID and requiring extrusion of one or more KV1 domains from DMPC, consistent with ID binding to S4–S5. These findings support the utility of FTIR in detecting reversible interactions between soluble and membrane-embedded proteins, with lipid state-sensitivity of the conformation of the latter facilitating control of the interaction. PMID:23145073

  2. Fast quality control of Herba Epimedii by using Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Pei, Li-Kuan; Sun, Su-Qin; Guo, Bao-Lin; Huang, Wen-Hua; Xiao, Pei-Gen

    2008-07-01

    Herba Epimedii is a well-known traditional Chinese medicine (TCM) having the effect of nourishing the kidney and strengthening the 'Yang'. Its primary effective constituents are considered to be the 8-prenyl flavonols, which can be assorted into 4'-methoxyl-prenylflavonols (MPFs) and 4'-hydroxyl-prenylflavonols (HPFs), according to the group (methoxyl or hydroxyl) located at 4' in their structures. The Fourier transform infrared spectroscopy (FT-IR) has been widely used in the researches of TCMs. In the present study, the FT-IR was attempted to be applied in the quality control of Herba Epimedii. We compared the IR spectra of 17 pure flavonoids, of which eight were derived from Herba Epimedii, and found a characteristic absorption peak at 1259 ± 1 cm -1, corresponding to the MPFs, the major 8-prenyl flavonols in the aerial parts of the Epimedium species. This peak could also be found in the IR spectra of both the herbal samples and their 70% ethanol extracts. Moreover, the intensity of this peak was in the direct correlation with the total content of MPFs. The correlation values, representing the semblance of two spectra, of the IR spectrum of herbal sample and icariin, in the range of 1280-1200 cm -1, had been established to be a good index for the quality control of the herbs. Accordingly, a correlation value of not less than 0.50 could be used as the essential screening criteria for the herbs. The FT-IR could be used for the fast and effective quality control of Herba Epimedii.

  3. Determination of aluminium induced metabolic changes in mice liver: A Fourier transform infrared spectroscopy study

    NASA Astrophysics Data System (ADS)

    Sivakumar, S.; Sivasubramanian, J.; Khatiwada, Chandra Prasad; Manivannan, J.; Raja, B.

    2013-06-01

    In this study, we made a new approach to evaluate aluminium induced metabolic changes in liver tissue of mice using Fourier transform infrared spectroscopy analysis taking one step further in correlation with strong biochemical evidence. This finding reveals the alterations on the major biochemical constituents, such as lipids, proteins, nucleic acids and glycogen of the liver tissues of mice. The peak area value of amide A significantly decrease from 288.278 ± 3.121 to 189.872 ± 2.012 between control and aluminium treated liver tissue respectively. Amide I and amide II peak area value also decrease from 40.749 ± 2.052 to 21.170 ± 1.311 and 13.167 ± 1.441 to 8.953 ± 0.548 in aluminium treated liver tissue respectively. This result suggests an alteration in the protein profile. The absence of olefinicdbnd CH stretching band and Cdbnd O stretching of triglycerides in aluminium treated liver suggests an altered lipid levels due to aluminium exposure. Significant shift in the peak position of glycogen may be the interruption of aluminium in the calcium metabolism and the reduced level of calcium. The overall findings exhibit that the liver metabolic program is altered through increasing the structural modification in proteins, triglycerides and quantitative alteration in proteins, lipids, and glycogen. All the above mentioned modifications were protected in desferrioxamine treated mice. Histopathological results also revealed impairment of aluminium induced alterations in liver tissue. The results of the FTIR study were found to be in agreement with biochemical studies and which demonstrate FTIR can be used successfully to indicate the molecular level changes.

  4. Membrane permeability parameters for freezing of stallion sperm as determined by Fourier transform infrared spectroscopy.

    PubMed

    Oldenhof, Harriëtte; Friedel, Katharina; Sieme, Harald; Glasmacher, Birgit; Wolkers, Willem F

    2010-08-01

    Cellular membranes are one of the primary sites of injury during freezing and thawing for cryopreservation of cells. Fourier transform infrared spectroscopy (FTIR) was used to monitor membrane phase behavior and ice formation during freezing of stallion sperm. At high subzero ice nucleation temperatures which result in cellular dehydration, membranes undergo a profound transition to a highly ordered gel phase. By contrast, low subzero nucleation temperatures, that are likely to result in intracellular ice formation, leave membrane lipids in a relatively hydrated fluid state. The extent of freezing-induced membrane dehydration was found to be dependent on the ice nucleation temperature, and showed Arrhenius behavior. The presence of glycerol did not prevent the freezing-induced membrane phase transition, but membrane dehydration occurred more gradual and over a wider temperature range. We describe a method to determine membrane hydraulic permeability parameters (E(Lp), Lpg) at subzero temperatures from membrane phase behavior data. In order to do this, it was assumed that the measured freezing-induced shift in wavenumber position of the symmetric CH(2) stretching band arising from the lipid acyl chains is proportional to cellular dehydration. Membrane permeability parameters were also determined by analyzing the H(2)O-bending and -libration combination band, which yielded higher values for both E(Lp) and Lpg as compared to lipid band analysis. These differences likely reflect differences between transport of free and membrane-bound water. FTIR allows for direct assessment of membrane properties at subzero temperatures in intact cells. The derived biophysical membrane parameters are dependent on intrinsic cell properties as well as freezing extender composition.

  5. Excited electronic states of thiophene: high resolution photoabsorption Fourier transform spectroscopy and ab initio calculations.

    PubMed

    Holland, D M P; Trofimov, A B; Seddon, E A; Gromov, E V; Korona, T; de Oliveira, N; Archer, L E; Joyeux, D; Nahon, L

    2014-10-21

    The recently introduced synchrotron radiation-based Fourier transform spectroscopy has been employed to study the excited electronic states of thiophene. A highly resolved photoabsorption spectrum has been measured between ∼5 and 12.5 eV, providing a wealth of new data. High-level ab initio computations have been performed using the second-order algebraic-diagrammatic construction (ADC(2)) polarization propagator approach, and the equation-of-motion coupled-cluster (EOM-CC) method at the CCSD and CC3 levels, to guide the assignment of the spectrum. The adiabatic energy corrections have been evaluated, thereby extending the theoretical study beyond the vertical excitation picture and leading to a significantly improved understanding of the spectrum. The low-lying π→π* and π→σ* transitions result in prominent broad absorption bands. Two strong Rydberg series converging onto the X(~)(2)A2 state limit have been assigned to the 1a2→npb1(1)B2 and the 1a2→nda2(1)A1 transitions. A second, and much weaker, d-type series has been assigned to the 1a2→ndb1(1)B2 transitions. Excitation into some of the Rydberg states belonging to the two strong series gives rise to vibrational structure, most of which has been interpreted in terms of excitations of the totally symmetric ν4 and ν8 modes. One Rydberg series, assigned to the 3b1→nsa1(1)B1 transitions, has been identified converging onto the Ã(2)B1 state limit, and at higher energies Rydberg states converging onto the B(~)(2)A1 state limit could be identified. The present spectra reveal highly irregular vibrational structure in certain low energy absorption bands, and thus provide a new source of information for the rapidly developing studies of excited state non-adiabatic dynamics and photochemistry.

  6. Interaction between a capacitor electrolyte and gamma-aluminum oxide studied by Fourier transform infrared spectroscopy.

    PubMed

    Száraz, Ildikó; Forsling, Willis

    2003-06-01

    The interaction between y-aluminum oxide and an ethylene glycol (EG) based capacitor electrolyte was investigated by Fourier transform infrared (FT-IR) spectroscopy. It was found that only a few ingredients of the electrolyte react with the oxide (azelaic acid, poly(1-vinyl-2-pyrrolidone) (PVP), and phosphoric acid); the others act as pH or conductivity buffers (boric acid, ammonia, and water). The adsorption of azelaic acid and PVP from the electrolyte was studied as a function of temperature, pH, and time, and the result was compared to the adsorption from model solutions of simpler composition. The influence of other components such as phosphoric acid both in the electrolyte and on the aluminum oxide was also investigated, as was the presence of water. At low pH and high temperature (T > or = 105 degrees C) the acid formed an ester with EG and this product adsorbed on the oxide surface. The PVP was attached to the adsorbed azelaic acid by hydrophobic interaction, which is pH independent. Ester formation was found to be catalyzed by other electrolyte ingredients like boric acid. At high pH, surface adsorption of azelaic acid occurs through a deprotonated species, which is mainly coordinated through outer-sphere complexation. At high temperature or after a long equilibration time, the surface of the alumina changed, resulting in less adsorption of the organic substances, independent of pH. This change is due to a selective adsorption of phosphate species from the electrolyte, which block active surface sites.

  7. Characterizing and overcoming spectral artifacts in imaging Fourier-transform spectroscopy of turbulent exhaust plumes

    NASA Astrophysics Data System (ADS)

    Moore, Elizabeth A.; Gross, Kevin C.; Bowen, Spencer J.; Perram, Glen P.; Chamberland, Martin; Farley, Vincent; Gagnon, Jean-Philippe; Lagueux, Philippe; Villemaire, André

    2009-05-01

    The midwave and shortwave infrared regions of the electromagnetic spectrum contain rich information enabling the characterization of hot, rapid events such as explosions, engine plumes, flares and other combustion events. High-speed sensors are required to analyze the content of such rapidly evolving targets. Cameras with high frame rates and non-imaging spectrometers with high data rates are typically used; however the information from these two types of instruments must be later fused to enable characterization of the transient targets. Imaging spectrometers have recently become commercially available for general scientific use, thus enabling simultaneous capture of both spatial and spectral information without co-registration issues. However, their use against rapidly-varying sources has traditionally been considered problematic, for even at moderate spatial and spectral resolutions the time to acquire a single spectrum can be long compared to the timescales associated with combustion events. This paper demonstrates that imaging Fourier-transform spectroscopy (IFTS) can successfully characterize the turbulent combustion exhaust from a turbojet engine. A Telops Hyper-Cam IFTS collected hyperspectral video from a Turbine Technologies SR-30 turbojet engine with a spectral resolution of δν = 1/cm-1 on a 200×64 pixel sub-window at a rate of 0.3 Hz. Scene-change artifacts (SCAs) are present in the spectra; however, the stochastic fluctuations in source intensity translate into high-frequency "noise." Temporal averaging affords a significant reduction of the noise associated with SCAs. Emission from CO and CO2 are clearly recognized in the averaged spectra, and information about their temperature and relative concentrations is evident.

  8. An evaluation of IASI-NH3 with ground-based Fourier transform infrared spectroscopy measurements

    NASA Astrophysics Data System (ADS)

    Dammers, Enrico; Palm, Mathias; Van Damme, Martin; Vigouroux, Corinne; Smale, Dan; Conway, Stephanie; Toon, Geoffrey C.; Jones, Nicholas; Nussbaumer, Eric; Warneke, Thorsten; Petri, Christof; Clarisse, Lieven; Clerbaux, Cathy; Hermans, Christian; Lutsch, Erik; Strong, Kim; Hannigan, James W.; Nakajima, Hideaki; Morino, Isamu; Herrera, Beatriz; Stremme, Wolfgang; Grutter, Michel; Schaap, Martijn; Wichink Kruit, Roy J.; Notholt, Justus; Coheur, Pierre-F.; Erisman, Jan Willem

    2016-08-01

    Global distributions of atmospheric ammonia (NH3) measured with satellite instruments such as the Infrared Atmospheric Sounding Interferometer (IASI) contain valuable information on NH3 concentrations and variability in regions not yet covered by ground-based instruments. Due to their large spatial coverage and (bi-)daily overpasses, the satellite observations have the potential to increase our knowledge of the distribution of NH3 emissions and associated seasonal cycles. However the observations remain poorly validated, with only a handful of available studies often using only surface measurements without any vertical information. In this study, we present the first validation of the IASI-NH3 product using ground-based Fourier transform infrared spectroscopy (FTIR) observations. Using a recently developed consistent retrieval strategy, NH3 concentration profiles have been retrieved using observations from nine Network for the Detection of Atmospheric Composition Change (NDACC) stations around the world between 2008 and 2015. We demonstrate the importance of strict spatio-temporal collocation criteria for the comparison. Large differences in the regression results are observed for changing intervals of spatial criteria, mostly due to terrain characteristics and the short lifetime of NH3 in the atmosphere. The seasonal variations of both datasets are consistent for most sites. Correlations are found to be high at sites in areas with considerable NH3 levels, whereas correlations are lower at sites with low atmospheric NH3 levels close to the detection limit of the IASI instrument. A combination of the observations from all sites (Nobs = 547) give a mean relative difference of -32.4 ± (56.3) %, a correlation r of 0.8 with a slope of 0.73. These results give an improved estimate of the IASI-NH3 product performance compared to the previous upper-bound estimates (-50 to +100 %).

  9. A Fourier Transform Infrared Spectroscopy Analysis of Carious Dentin from Transparent Zone to Normal Zone

    PubMed Central

    Liu, Y.; Yao, X.; Liu, Y.W.; Wang, Y.

    2015-01-01

    It is well known that caries invasion leads to the differentiation of dentin into zones with altered composition, collagen integrity and mineral identity. However, understanding of these changes from the fundamental perspective of molecular structure has been lacking so far. In light of this, the present work aims to utilize Fourier transform infrared spectroscopy (FTIR) to directly extract molecular information regarding collagen's and hydroxyapatite's structural changes as dentin transitions from the transparent zone (TZ) into the normal zone (NZ). Unembedded ultrathin dentin films were sectioned from carious teeth, and an FTIR imaging system was used to obtain spatially resolved FTIR spectra. According to the mineral-to-matrix ratio image generated from large-area low-spectral-resolution scan, the TZ, the NZ and the intermediate subtransparent zone (STZ) were identified. High-spectral-resolution spectra were taken from each zone and subsequently examined with regard to mineral content, carbonate distribution, collagen denaturation and carbonate substitution patterns. The integrity of collagen's triple helical structure was also evaluated based on spectra collected from demineralized dentin films of selected teeth. The results support the argument that STZ is the real sclerotic layer, and they corroborate the established knowledge that collagen in TZ is hardly altered and therefore should be reserved for reparative purposes. Moreover, the close resemblance between the STZ and the NZ in terms of carbonate content, and that between the STZ and the TZ in terms of being A-type carbonate-rich, suggest that the mineral that initially occludes dentin tubules is hydroxyapatite newly generated from odontoblastic activities, which is then transformed into whitlockite in the demineralization/remineralization process as caries progresses. PMID:24556607

  10. Determination of aluminium induced metabolic changes in mice liver: a Fourier transform infrared spectroscopy study.

    PubMed

    Sivakumar, S; Sivasubramanian, J; Khatiwada, Chandra Prasad; Manivannan, J; Raja, B

    2013-06-01

    In this study, we made a new approach to evaluate aluminium induced metabolic changes in liver tissue of mice using Fourier transform infrared spectroscopy analysis taking one step further in correlation with strong biochemical evidence. This finding reveals the alterations on the major biochemical constituents, such as lipids, proteins, nucleic acids and glycogen of the liver tissues of mice. The peak area value of amide A significantly decrease from 288.278±3.121 to 189.872±2.012 between control and aluminium treated liver tissue respectively. Amide I and amide II peak area value also decrease from 40.749±2.052 to 21.170±1.311 and 13.167±1.441 to 8.953±0.548 in aluminium treated liver tissue respectively. This result suggests an alteration in the protein profile. The absence of olefinicCH stretching band and CO stretching of triglycerides in aluminium treated liver suggests an altered lipid levels due to aluminium exposure. Significant shift in the peak position of glycogen may be the interruption of aluminium in the calcium metabolism and the reduced level of calcium. The overall findings exhibit that the liver metabolic program is altered through increasing the structural modification in proteins, triglycerides and quantitative alteration in proteins, lipids, and glycogen. All the above mentioned modifications were protected in desferrioxamine treated mice. Histopathological results also revealed impairment of aluminium induced alterations in liver tissue. The results of the FTIR study were found to be in agreement with biochemical studies and which demonstrate FTIR can be used successfully to indicate the molecular level changes.

  11. Evaluation of various polyethylene as potential dosimeters by attenuated total reflectance-Fourier-transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Halperin, Fred; Collins, Greta; DiCicco, Michael; Logar, John

    2014-12-01

    Various types of polyethylene (PE) have been evaluated in the past for use as a potential dosimeter, chiefly via the formation of an unsaturated transvinylene (TV) double-bond resulting from exposure to ionizing radiation. The utilization of attenuated total reflectance Fourier-transform infrared (ATR-FTIR) spectroscopy in characterizing TV formation in irradiated PE for a potential dosimeter has yet to be fully developed. In this initial investigation, various PE films/sheets were exposed to ionizing radiation in a high-energy 5 megaelectron volt (MeV) electron beam accelerator in the 10-500 kilogray (kGy) dose range, followed by ATR-FTIR analysis of TV peak formation at the 965 cm-1 wavenumber. There was an upward trend in TV formation for low-density polyethylene (LDPE) films and high-density polyethylene (HDPE) sheets as a function of absorbed dose in the 10-50 kGy dose range, however, the TV response could not be equated to a specific absorbed dose. LDPE film displayed a downward trend from 50 kGy to 250 kGy and then scattering up to 500 kGy; HDPE sheets demonstrated an upward trend in TV formation up to 500 kGy. For ultra-high molecular weight polyethylene (UHMWPE) sheets irradiated up to 150 kGy, TV response was equivalent to non-irradiated UHMWPE, and a minimal upward trend was observed for 200 kGy to 500 kGy. The scatter of the data for the irradiated PE films/sheets is such that the TV response could not be equated to a specific absorbed dose. A better correlation of the post-irradiation TV response to absorbed dose may be attained through a better understanding of variables.

  12. Study of a chemically amplified resist for X-ray lithography by Fourier transform infrared spectroscopy.

    PubMed

    Tan, T L; Wong, D; Lee, P; Rawat, R S; Patran, A

    2004-11-01

    Future applications of microelectromechanical systems (MEMS) require lithographic performance of very high aspect ratio. Chemically amplified resists (CARs) such as the negative tone commercial SU-8 provide critical advantages in sensitivity, resolution, and process efficiency in deep ultraviolet, electron-beam, and X-ray lithographies (XRLs), which result in a very high aspect ratio. In this investigation, an SU-8 resist was characterized and optimized for X-ray lithographic applications by studying the cross-linking process of the resist under different conditions of resist thickness and X-ray exposure dose. The exposure dose of soft X-ray (SXR) irradiation at the average weighted wavelength of 1.20 nm from a plasma focus device ranges from 100 to 1600 mJ/cm(2) on the resist surface. Resist thickness varies from 3.5 to 15 mum. The cross-linking process of the resist during post-exposure bake (PEB) was accurately monitored using Fourier transform infrared (FT-IR) spectroscopy. The infrared absorption peaks at 862, 914, 972, and 1128 cm(-1) in the spectrum of the SU-8 resist were found to be useful indicators for the completion of cross-linking in the resist. Results of the experiments showed that the cross-linking of SU-8 was optimized at the exposure dose of 800 mJ/cm(2) for resist thicknesses of 3.5, 9.5, and 15 microm. PEB temperature was set at 95 degrees C and time at 3 min. The resist thickness was measured using interference patterns in the FT-IR spectra of the resist. Test structures with an aspect ratio 3:1 on 10 microm thick SU-8 resist film were obtained using scanning electron microscopy (SEM).

  13. Investigating molecular structures: Rapidly examining molecular fingerprints through fast passage broadband fourier transform microwave spectroscopy

    NASA Astrophysics Data System (ADS)

    Grubbs, Garry Smith Smitty, II

    Microwave spectroscopy is a gas phase technique typically geared toward measuring the rotational transitions of molecules. The information contained in this type of spectroscopy pertains to a molecules structure, both geometric and electronic, which give insight into a molecule's chemistry. Typically this type of spectroscopy is high resolution, but narrowband ≤1 MHz in frequency. This is achieved by tuning a cavity, exciting a molecule with electromagnetic radiation in the microwave region, turning the electromagnetic radiation off, and measuring a signal from the molecular relaxation in the form of a free induction decay (FID). The FID is then Fourier transformed to give a frequency of the transition. "Fast passage" is defined as a sweeping of frequencies through a transition at a time much shorter (≤10 mus) than the molecular relaxation (≈100 mus). Recent advancements in technology have allowed for the creation of these fast frequency sweeps, known as "chirps", which allow for broadband capabilities. This work presents the design, construction, and implementation of one such novel, high-resolution microwave spectrometer with broadband capabilities. The manuscript also provides the theory, technique, and motivations behind building of such an instrument. In this manuscript it is demonstrated that, although a gas phase technique, solids, liquids, and transient species may be studied with the spectrometer with high sensitivity, making it a viable option for many molecules wanting to be rotationally studied. The spectrometer has a relative correct intensity feature that, when coupled with theory, may ease the difficulty in transition assignment and facilitate dynamic chemical studies of the experiment. Molecules studied on this spectrometer have, in turn, been analyzed and assigned using common rotational spectroscopic analysis. Detailed theory on the analysis of these molecules has been provided. Structural parameters such as rotational constants and

  14. Estimation of feed crude protein concentration and rumen degradability by Fourier-transform infrared spectroscopy.

    PubMed

    Belanche, A; Weisbjerg, M R; Allison, G G; Newbold, C J; Moorby, J M

    2013-01-01

    Currently, rapid methods are needed for feed analysis. This study examined the potential of Fourier-transform infrared (FTIR) spectroscopy to predict the nutritional value of a wide range of feeds for ruminants, as an alternative to the in situ technique. Moreover, we investigated whether universal equations could be developed that would allow the low-cost determination of crude protein (CP) concentrations and their kinetics of degradation into the rumen. Protein nutritional values of 663 samples comprising 80 different feed types were determined in terms of concentrations of CP, water-soluble CP (CP(WS)), total-tract mobile bag CP digestibility (CP(TTD)), and in situ CP degradability, including the rumen soluble fraction (CP(A)), the degradable but not soluble fraction (CP(B)), rate of CP(B) degradation (CP(C)), effective degradability (CP(ED)), and potential degradability (CPPD). Infrared spectra of dry samples were collected by attenuated total reflectance from 4000 to 600 cm(-1). Models were developed by partial least squares (PLS) regression in a randomly selected subset of samples, and the precision of the equations was confirmed by using an external validation set. Analysis by FTIR spectroscopy was sufficiently sensitive to allow the accurate prediction of sample CP concentration (R(2)=0.92) and to classify feeds according to their CPWS concentrations using universal models (R(2)=0.78) that included all sample types. Moreover, substantial improvements in predictions were observed when samples were subdivided in groups. Models for forages led to accurate predictions of CP(WS) and fractions CP(A) and CP(B) (R(2)>0.83), whereas models for CP(TTD) and CP(ED) could be used for screening purposes (R(2)>0.67). This study showed that models for protein-rich concentrates alone could also be used for screening according to the feed concentrations of CP(WS), CP(TTD), CP(ED), CP(A), and CP(B), but models for energy-rich concentrates gave relatively poor predictions. The

  15. 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.

  16. 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.

  17. Thermal denaturation of CP43 studied by Fourier transform-infrared spectroscopy and terahertz time-domain spectroscopy.

    PubMed

    Qu, Yuangang; Chen, Hua; Qin, Xiaochun; Li, Liangbi; Wang, Li; Kuang, Tingyun

    2007-12-01

    Thermal denaturation of CP43 was studied by Fourier transform-infrared (FT-IR) spectroscopy, sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE), and terahertz time-domain spectroscopy (THz-TDS). Under heat treatment, the secondary structure of CP43 changed, and the main thermal transition occurred at 59 degrees C. During the process, CP43 aggregated at first, and then with increasing temperature degraded. The low-frequency collective vibrational modes of CP43 changed with increasing temperature and decreasing mass. THz-TDS is a new technique used to study the conformational state of a molecule, and it is the first use of this technique to study the photosynthesis membrane proteins in this paper. The results presented here demonstrate that THz-TDS has both advantages and disadvantages in monitoring the thermal denaturation of membrane proteins, which is important in applying THz-TDS technique to study of biomolecules.

  18. Fourier transform two-dimensional electronic-vibrational spectroscopy using an octave-spanning mid-IR probe.

    PubMed

    Gaynor, James D; Courtney, Trevor L; Balasubramanian, Madhumitha; Khalil, Munira

    2016-06-15

    The development of coherent Fourier transform two-dimensional electronic-vibrational (2D EV) spectroscopy with acousto-optic pulse-shaper-generated near-UV pump pulses and an octave-spanning broadband mid-IR probe pulse is detailed. A 2D EV spectrum of a silicon wafer demonstrates the full experimental capability of this experiment, and a 2D EV spectrum of dissolved hexacyanoferrate establishes the viability of our 2D EV experiment for studying condensed phase molecular ensembles.

  19. Geographical differentiation of dried lentil seed (Lens culinaris) samples using diffuse reflectance Fourier transform infrared spectroscopy (DRIFTS) and discriminant analysis.

    PubMed

    Kouvoutsakis, G; Mitsi, C; Tarantilis, P A; Polissiou, M G; Pappas, C S

    2014-02-15

    Diffuse reflectance Fourier transform infrared spectroscopy (DRIFTS) and discriminant analysis were used for the geographical differentiation of dried lentil seed (Lens culinaris) samples. Specifically, 18 Greek samples and nine samples imported from other countries were distinguished using the 2250-1720 and 1275-955 cm⁻¹ spectral regions. The differentiation is complete. The combination of DRIFTS and discriminant analysis enables simple, rapid, cheap and accurate differentiation of commercial lentil seeds in terms of geographical origin.

  20. Waveguide Chirped-Pulse Fourier Transform Microwave Spectroscopy of 2-ETHOXYETHANOL

    NASA Astrophysics Data System (ADS)

    Phillips, Maria A.; Shipman, Steven T.

    2013-06-01

    The pure rotational spectrum of 2-ethoxyethanol was recorded from 8.7 to 26.5 GHz at 250 K with a waveguide chirped-pulse Fourier transform microwave spectrometer. The full spectrum contains contributions from multiple vibrational states. Preliminary assignments have been made with a combination of ab initio calculations and an automated spectral fitting program that accelerates the initial fitting process.

  1. Terahertz spectroscopy with a holographic Fourier transform spectrometer plus array detector using coherent synchrotron radiation

    SciTech Connect

    Nikolay I. Agladz, John Klopf, Gwyn Williams, Albert J. Sievers

    2010-06-01

    By use of coherent terahertz synchrotron radiation, we experimentally tested a holographic Fourier transform spectrometer coupled to an array detector to determine its viability as a spectral device. Somewhat surprisingly, the overall performance strongly depends on the absorptivity of the birefringent lithium tantalate pixels in the array detector.

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

    NASA Technical Reports Server (NTRS)

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

    1979-01-01

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

  3. Molecular Structure and Chirality Determination from Pulsed-Jet Fourier Transform Microwave Spectroscopy

    NASA Astrophysics Data System (ADS)

    Lobsiger, Simon; Perez, Cristobal; Evangelisti, Luca; Seifert, Nathan A.; Pate, Brooks; Lehmann, Kevin

    2014-06-01

    Fourier transform microwave (FTMW) spectroscopy has been used for many years as one of the most accurate methods to determine gas-phase structures of molecules and small molecular clusters. In the last years two pioneering works ushered in a new era applications. First, by exploiting the reduced measurement time and the high sensitivity, the development of chirped-pulse CP-FTMW spectrometers enabled the full structural determination of molecules of increasing size as well as molecular clusters. Second, and more recently, Patterson et al. showed that rotational spectroscopy can also be used for enantiomer-specific detection. Here we present an experimental approach that combines both in a single spectrometer. This set-up is capable to rapidly obtain the full heavy-atom substitution structure using the CP-FTMW features. The inclusion of an extra set of broadband horns allows for a chirality-sensitive measurement of the sample. The measurement we implement is a three-wave mixing experiment that uses time-separated pulses to optimally create the chiral coherence - an approach that was proposed recently. Using samples of R-, S- and racemic Solketal, the physical properties of the three-wave mixing experiment were studied. This involved the measurement of the corresponding nutation curves (molecular signal intensity vs excitation pulse duration) to demonstrate the optimal pulse sequence. The phase stability of the chiral signal, required to assign the absolute stereochemistry, has been studied as a function of the measurement signal-to-noise ratio using a "phasogram" method. G. G. Brown, B. C. Dian, K. O. Douglass, S. M. Geyer, S. T. Shipman, B. H. Pate, Rev. Sci. Instrum. 2008, 79, 053103. D. Patterson, M. Schnell, J. M. Doyle, Nature 2013, 497, 475-477. D. Patterson, J. M. Doyle, Phys. Rev. Lett. 2013, 111, 023008. V. A. Shubert, D. Schmitz, D. Patterson, J. M. Doyle, M. Schnell, Angew. Chem. Int. Ed. 2014, 53, 1152-1155. J.-U. Grabow, Angew. Chem. 2013, 125, 11914

  4. Nitrogen Molecule-Ethylene Sulfide Complex Investigated by Fourier Transform Microwave Spectroscopy and AB Initio Calculation

    NASA Astrophysics Data System (ADS)

    Iwano, Sakae; Kawashima, Yoshiyuki; Hirota, Eizi

    2016-06-01

    We have systematically investigated the van der Waals complexes consisting of the one from each of the two groups: (Rg, CO, N_2 or CO_2) and (dimethyl ether, dimethyl sulfide, ethylene oxide or ethylene sulfide), by using Fourier transform microwave spectroscopy supplemented by ab initio MO calculations, in order to understand the dynamical behavior of van der Waals complexes and to obtain information on the potential function to internal motions in complexes. Two examples of the N_2 complex were investigated: N_2-DME (dimethyl ether), for which we reported a preliminary result and N_2-EO (ethylene oxide). In the present study we focused attention to the N_2-ES (ethylene sulfide) complex. We have detected two sets of the {b}-type transitions for the 15N_2-ES in ortho and para states, and have analyzed them by using the asymmetric-rotor program of {A}-reduction. In contrast with the N_2-EO, for which each of the ortho and para states were found split into a strong/weak pair, only some transitions of the 15N_2-ES were accompanied by two or three components. The observed spectra of the 14N_2-ES were complicated because of hyperfine splittings due to the nuclear quadrupole coupling of the two nitrogen atoms. We concluded that the N_2 moiety was located in the plane perpendicular to the C-S-C plane and bisecting the CSC angle of the ES. Two isomers were expected to exist for 15NN-ES, one with 15N in the inner and the other in the outer position, and in fact two sets of the spectra were detected. We have carried out ab initio molecular orbital calculations at the level of MP2 with basis sets 6-311++G(d, p), aug-cc-pVDZ, and aug-cc-pVTZ, to complement the information on the intracomplex motions obtained from the observed rotational spectra. Y. Kawashima, A. Sato, Y. Orita, and E. Hirota, J. Phys. Chem. A, 2012 116, 1224 Y. Kawashima, Y. Tatamitani, Y. Morita, and E. Hirota, 61st International Symposium on Molecular Spectroscopy, TE10 (2006) Y. Kawashima and E. Hirota, J

  5. [Analysis of different parts and tissues of Panax Notoginseng by Fourier transform infrared spectroscopy].

    PubMed

    Li, Jian-Rui; Chen, Jian-Bo; Zhou, Qun; Sun, Su-Qin; Lü, Guang-Hua

    2014-03-01

    The techniques of Fourier transform infrared (FTIR) spectroscopy were applied to analyze the different parts and tissues of Panax Notoginseng (Sanqi, SQ), i.e. rhizome, main root, rootlet, fibrous root, xylem, cambium, phloem and epidermis. Both the FTIR spectra and second derivative spectra of these various parts and tissues of SQ samples were found to be similar. Their dominant component is starch resulting from the characteristic peaks of starch observed at 3 400, 2 930, 1 645, 1 155, 1,080 and 1,020 cm(-1) on the spectra of all these SQ samples. However, the varieties of peaks were found on the spectra among these specific samples. The rhizome contains more saponins than others on the basis of the largest ratio of the peak intensity at 1,077 cm(-1) to that at 1,152 cm(-1). The peaks located at 1 317 and 780 cm(-1) on the FTIR spectra of the rhizome and its epidermis indicate that the two parts of SQ samples contain large amount of calcium oxalate, and its content in the latter is relative larger than that in former. The fibrous root contains much amount of nitrate owing to the obvious characteristic peaks at 1 384 and 831 cm(-1). For the difference among the various tissues of SQ samples, the peaks at 2,926, 2,854 and 1,740 cm(-1) on the FTIR spectra of epidermis is the strongest among the various tissues of main root indicating the largest amount of esters in epidermis. Protein was also found in the cambium of the main root based on the relative strong peaks of amide I and II band at 1,641 and 1,541 cm(-1), respectively. The results indicate that FTIR spectra with its second derivative spectra can show the characteristic of the various parts and tissues of SQ samples in both the holistic chemical constituents and specific chemical components, including organic macromolecule compounds and small inorganic molecule compounds. FTIR spectroscopy is a useful analytical method for the genuine and rapid identification and quality assessment of SQ samples.

  6. [Evaluation of nutrient release profiles from polymer coated fertilizers using Fourier transform mid-infrared photoacoustic spectroscopy].

    PubMed

    Shen, Ya-zhen; Du, Chang-wen; Zhou, Jian-min; Wang, Huo-yan; Chen, Xiao-qin

    2012-02-01

    The acrylate-like materials were used to develop the polymer coated controlled release fertilizer, the nutrients release profiles were determined, meanwhile the Fourier transform mid-infrared photoacoustic spectra of the coatings were recorded and characterized; GRNN model was used to predict the nutrients release profiles using the principal components of the mid-infrared photoacoustic spectra as input. Results showed that the GRNN model could fast and effectively predict the nutrient release profiles, and the predicted calibration coefficients were more than 0.93; on the whole, the prediction errors (RMSE) were influenced by the profiling depth of the spectra, the average prediction error was 10.28%, and the spectra from the surface depth resulted in a lowest prediction error with 7.14%. Therefore, coupled with GRNN modeling, Fourier transform mid-infrared photoacoustic spectroscopy can be used as an alternative new technique in the fast and accurate prediction of nutrient release from polymer coated fertilizer.

  7. Determination of airborne wood dust in Button samples by diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS).

    PubMed

    Kwon, Cheol-Woong; Chirila, Madalina M; Lee, Taekhee; Harper, Martin; Rando, Roy J

    2013-01-01

    Emerging concerns regarding the toxicity of inhaled wood dust support the need for techniques to quantitate wood content of mixed industrial dusts. The diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) analysis technique was applied to the determination of wood content of 181 inhalable dust samples (geometric mean concentration: 0.895 mg/m(3); geometric standard deviation: 2.73) collected from six wood product industry factories using 25mm glass fibre filters with the Button aerosol sampler. Prior to direct DRIFTS analysis the filter samples were treated with ethyl acetate and re-deposited uniformly. Standards ranging from 125 μg to 4000 μg were prepared for red oak, southern yellow pine, and red cedar and used for quantitation of samples depending upon the wood materials present at a given factory. The oak standards spectra were quantitated by linear regression of response in Kubelka-Munk units at 1736 cm(-1), whereas the pine standards and the cedar standards spectra were quantitated by polynomial regression of response in log 1/R units at 1734 cm(-1), with the selected wavenumbers corresponding to stretching vibration of free C=O from cellulose and hemicelluloses. For one factory which used both soft- and hardwoods, a separate polynomial standard curve was created by proportionally combining the oak and pine standards polynomial regression equations based on response (log 1/R) at 1734 cm(-1). The analytical limits of detection were approximately 52 μg of oak, 20 μg of pine, 30 μg of cedar, and 16 μg of mixed oak and pine for the factory with mixed woods. Overall, the average of dry wood dust percentage of inhalable dust was approximately 56% and the average dry wood dust weight was 0.572mg for the Button samples. Across factories, there were statistically significant differences (p<0.001) for the percentage of dry wood dust in inhalable dust with factory averages ranging from 33.5 to 97.6%.

  8. Fourier transform infrared spectroscopy as a method to study lipid accumulation in oleaginous yeasts

    PubMed Central

    2014-01-01

    Background Oleaginous microorganisms, such as different yeast and algal species, can represent a sustainable alternative to plant oil for the production of biodiesel. They can accumulate fatty acids (FA) up to 70% of their dry weight with a predominance of (mono)unsaturated species, similarly to what plants do, but differently from animals. In addition, their growth is not in competition either with food, feed crops, or with agricultural land. Despite these advantages, the exploitation of the single cell oil system is still at an early developmental stage. Cultivation mode and conditions, as well as lipid extraction technologies, represent the main limitations. The monitoring of lipid accumulation in oleaginous microorganisms is consequently crucial to develop and validate new approaches, but at present the majority of the available techniques is time consuming, invasive and, when relying on lipid extraction, can be affected by FA degradation. Results In this work the fatty acid accumulation of the oleaginous yeasts Cryptococcus curvatus and Rhodosporidium toruloides and of the non-oleaginous yeast Saccharomyces cerevisiae (as a negative control) was monitored in situ by Fourier Transform Infrared Spectroscopy (FTIR). Indeed, this spectroscopic tool can provide complementary information to those obtained by classical techniques, such as microscopy, flow cytometry and gas chromatography. As shown in this work, through the analysis of the absorption spectra of intact oleaginous microorganisms it is possible not only to monitor the progression of FA accumulation but also to identify the most represented classes of the produced lipids. Conclusions Here we propose FTIR microspectroscopy - supported by multivariate analysis - as a fast, reliable and non invasive method to monitor and analyze FA accumulation in intact oleaginous yeasts. The results obtained by the FTIR approach were in agreement with those obtained by the other classical methods like flow cytometry and

  9. Differentiation of carbohydrate gums and mixtures using fourier transform infrared spectroscopy and chemometrics.

    PubMed

    Prado, Belén M; Kim, Sol; Ozen, Banu F; Mauer, Lisa J

    2005-04-20

    Guar gum, a nonionic galactomannan, is used as an economical thickener and stabilizer in the food industry and is often combined with xanthan, locust bean gum (LBG), or carboxymethylcellulose (CMC) to promote synergistic changes in viscosity or gelling behavior via intermolecular interactions; however, the adulteration of LBG with guar gum is a well-known industrial problem. The ability to identify the purity of gums and concentrations of individual gums in mixtures would be advantageous for quality control in the food industry. Fourier transform infrared spectroscopy (FTIR) methods are rapid and require minimum sample preparation. The objectives of this study were to evaluate the ability of FTIR techniques to (1) differentiate LBG with a variety of mannose/galactose (M/G) ratios, (2) differentiate guar, LBG, tara, and fenugreek gums, (3) differentiate pure guar gum from guar gum mixed with LBG, xanthan gum, or CMC, (4) quantify LBG, xanthan gum, and CMC in guar gum, and (5) quantify guar gum in LBG. Two FTIR methods were used: diffuse reflectance (DRIFT) on powdered gum samples added to KBr at 5%, w/w, and attenuated total reflectance (ATR) on 1%, w/w, gum solutions. Spectra were collected and then analyzed by multivariate statistical procedures (chemometrics). The DRIFT method provided better discrimination and quantitative results than the ATR method. Canonical variate analysis (CVA) of DRIFT spectra (1200-700 cm(-1)) was able to classify LBG with various M/G ratios, pure galactomannans, and pure versus mixtures of gums with 100% accuracy. Quantification of an individual gum in gum mixtures (0.5-15%, w/w) was possible using partial least-squares (PLS) analysis of DRIFT spectra with R2 > 0.93 and using this approach for quantifying guar gum added to LBG resulted in an R2 > 0.99, RMSEC = 0.29, and RMSEP = 3.31. Therefore, the DRIFT FTIR method could be a useful analytical tool for quality control of select gums and gum mixtures used in the food industry.

  10. Fourier Transform Microwave Spectroscopy of Multiconformational Molecules and Van Der Waals Complexes.

    NASA Astrophysics Data System (ADS)

    Hight Walker, Angela Renee

    1995-01-01

    With the use of a Fourier transform microwave (FTM) spectrometer, structural determinations of two types of species; multiconformational molecules and van der Waals complexes, have been performed. Presented in this thesis are three sections summarizing this research effort. The first section contains a detailed explanation of the FTM instrument. In Section II, the study of three multiconformational molecules is presented as two chapters. Finally, three chapters in Section III outline the work still in progress on many van der Waals complexes. Section I was written to be a "manual" for the FTM spectrometer and to aid new additions to the group in their understanding of the instrument. An instruction guide is necessary for home-built instruments such as this one due to their unique design and application. Vital techniques and theories are discussed and machine operation is outlined. A brief explanation of general microwave spectroscopy as performed on an FTM spectrometer is also given. Section II is composed of two chapters pertaining to multiconformational molecules. In Chapter 2, a complete structural analysis of dipropyl ether is reported. The only conformer assigned had C_{rm s} symmetry. Many transitions are yet unassigned. Chapter 3 summarizes an investigation of two nitrosamines; methyl ethyl and methyl propyl nitrosamine. Only one conformer was observed for methyl ethyl nitrosamine, but two were assigned to methyl propyl nitrosamine. Nuclear hyperfine structure and internal methyl rotation complicated the spectra. The final section, Section III, contains the ongoing progress on weakly bound van der Waals complexes. The analysis of the OCS--HBr complex identified the structure as quasi-linear with large amplitude bending motions. Five separate isotopomers were assigned. Transitions originating from the HBr--DBr complex were measured and presented in Chapter 5. Although early in the analysis, the structure was determined to be bent and deuterium bonded. The

  11. Fourier transform infared spectroscopy investigation of protein conformation in spray-dried protein/trehalose powders.

    PubMed

    French, Donna L; Arakawa, Tsutomu; Li, Tiansheng

    2004-03-01

    Spray drying is a way to generate protein solids (powders), which is also true for lyophilization. Sugars are used to protect proteins from conformational changes and chemical degradations arising from drying processes and storage conditions such as the humidity. The influence of trehalose and humidity on the conformation and hydration of spray-dried recombinant human granolucyte colony stimulating factor (rhG-CSF) and recombinant consensus interferon-alpha (rConIFN) was investigated using Fourier transform IR spectroscopy. The spectral analysis of spray-dried powders in the amide I region demonstrated that trehalose stabilized the alpha-helical conformation of both rhG-CSF and rConIFN proteins. Exposure of the pure protein powders to 33% relative humidity (RH) resulted in the formation of beta sheets and loss of turns but no change in alpha-helical structure. Trehalose reduced the magnitude of the changes in beta sheets and turns. Exposure of the pure protein powders to 75% RH resulted in the loss of alpha-helical conformation with a corresponding increase in beta structures (beta sheets and turns). Trehalose did not protect proteins from the loss of alpha-helical structures, but it reduced the formation of antiparallel beta sheets. Hydrogen-deuterium exchange (H-D exchange) was used to further characterize these hydration-induced conformational changes. At 33% RH the percent exchange of the protein decreased with increasing trehalose content, indicating a greater protection of the protein from H-D exchange by a higher concentration of trehalose. Such protection correlates with decreased conformational changes of the protein by trehalose at this humidity. At 75% RH the degree of H-D exchange of the protein was insensitive to the powder composition in all powders. Surprisingly, the H-D exchange of trehalose was low at about 20-25%, which was nearly independent of the protein/trehalose ratio and humidity, indicating that the exchangeable protons on trehalose

  12. Determination of airborne wood dust in Button samples by diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS)

    PubMed Central

    Kwon, Cheol-Woong; Chirila, Madalina M.; Lee, Taekhee; Harper, Martin; Rando, Roy J.

    2015-01-01

    Emerging concerns regarding the toxicity of inhaled wood dust support the need for techniques to quantitate wood content of mixed industrial dusts. The diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) analysis technique was applied to the determination of wood content of 181 inhalable dust samples (geometric mean concentration: 0.895 mg/m3; geometric standard deviation: 2.73) collected from six wood product industry factories using 25mm glass fibre filters with the Button aerosol sampler. Prior to direct DRIFTS analysis the filter samples were treated with ethyl acetate and re-deposited uniformly. Standards ranging from 125 μg to 4000 μg were prepared for red oak, southern yellow pine, and red cedar and used for quantitation of samples depending upon the wood materials present at a given factory. The oak standards spectra were quantitated by linear regression of response in Kubelka-Munk units at 1736 cm−1, whereas the pine standards and the cedar standards spectra were quantitated by polynomial regression of response in log 1/R units at 1734 cm−1, with the selected wavenumbers corresponding to stretching vibration of free C=O from cellulose and hemicelluloses. For one factory which used both soft- and hardwoods, a separate polynomial standard curve was created by proportionally combining the oak and pine standards polynomial regression equations based on response (log 1/R) at 1734 cm−1. The analytical limits of detection were approximately 52 μg of oak, 20 μg of pine, 30 μg of cedar, and 16 μg of mixed oak and pine for the factory with mixed woods. Overall, the average of dry wood dust percentage of inhalable dust was approximately 56% and the average dry wood dust weight was 0.572mg for the Button samples. Across factories, there were statistically significant differences (p<0.001) for the percentage of dry wood dust in inhalable dust with factory averages ranging from 33.5 to 97.6%. PMID:26526539

  13. Quantitative determination of dimethicone in commercial tablets and capsules by Fourier transform infrared spectroscopy and antifoaming activity test.

    PubMed

    Torrado, G; García-Arieta, A; de los Ríos, F; Menéndez, J C; Torrado, S

    1999-03-01

    Fourier transform infrared (FTIR) spectroscopy and antifoaming activity test have been employed for the quantitative analysis of dimethicone. Linearity, accuracy and precision are presented for both methods. These methods have been also used to compare different dimethicone-containing proprietary medicines. FTIR spectroscopy has shown to be adequate for quantitation of dimethicone in commercial tablets and capsules in order to comply with USP requirements. The antifoaming activity test is able to detect incompatibilities between dimethicone and other constituents. The presence of certain enzymes in some medicinal products increases the defoaming properties of these formulations.

  14. Detection of urban O3, NO2, H2CO, and SO2 using Fourier transform spectroscopy

    NASA Astrophysics Data System (ADS)

    Vandaele, Ann Carine; Carleer, M.; Colin, R.; Simon, Paul C.

    1993-02-01

    Concentrations of SO2, NO2, H2CO, and O3 have been measured regularly since October 1990 at the urban site of the Campus of the Universite Libre de Bruxelles, using the differential optical absorption spectroscopy (DOAS) technique associated with a Fourier Transform Spectrometer. The experimental set up has already been described elsewhere (Vandaele et al., 1992). It consists of a source (either a high pressure xenon lamp or a tungsten filament) and an 800 m long path system. The spectra are recorded in the 26,000 - 38,000 cm-1 and 14,000 - 30,000 cm-1 spectral regions, at the dispersion of 7.7 cm-1. The analytical method of the DOAS technique is based on the fact that in atmospheric measurements, it is impossible to obtain an experimental blank spectrum. Therefore, the Beer-Lambert law has to be rewritten as: I equals I'oen(Delta (sigma) d) where I is the measured intensity, Io the measured intensity from which all absorption structures have been removed, n the concentration, d the optical path length, and (Delta) (sigma) the differential absorption cross section of the molecule. Numerous methods for determining I'o exist. Fourier transform filtering has been used in this work. This method defines I'o as the inverse Fourier transform of the lower frequencies portion of the power spectrum of the experimental data. A least squares procedure is then applied in order to determine the concentration of the desired molecules.

  15. 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.

  16. Waveguide Chirped-Pulse Fourier Transform Microwave Spectroscopy of 1-PROPANETHIOL

    NASA Astrophysics Data System (ADS)

    Gordon, Brittany P.; Shipman, Steven T.

    2013-06-01

    The rotational spectrum of 1-propanethiol was measured from 8.7 to 26.5 GHz at 250 K with a waveguide chirped-pulse Fourier transform microwave spectrometer. This thiol has a dense spectrum containing contributions from multiple conformers, excited vibrational states, and singly-substituted isotopomers (^{34}S and ^{13}C) in natural abundance. Further, the spectrum shows complications due to the presence of internal rotation. Despite this complexity, some progress has been made, and preliminary work on this molecule will be presented.

  17. New Measurements of Doubly Ionized Iron Group Spectra by High Resolution Fourier Transform and Grating Spectroscopy

    NASA Technical Reports Server (NTRS)

    Smillie, D. G.; Pickering, J. C.; Blackwell-Whitehead, R. J.; Smith, Peter L.; Nave, G.

    2006-01-01

    We report new measurements of doubly ionized iron group element spectra, important in the analysis of B-type (hot) stars whose spectra they dominate. These measurements include Co III and Cr III taken with the Imperial College VUV Fourier transform (FT) spectrometer and measurements of Co III taken with the normal incidence vacuum spectrograph at NIST, below 135 nm. We report new Fe III grating spectra measurements to complement our FT spectra. Work towards transition wavelengths, energy levels and branching ratios (which, combined with lifetimes, produce oscillator strengths) for these ions is underway.

  18. The Marple algorithm for the autoregressive spectral estimates of the SMMW fourier transform spectroscopy data

    NASA Astrophysics Data System (ADS)

    Guangzhao, Zhang; Guangqun, Zhou

    1989-02-01

    The Marple algorthm for the autoregressive spectral estimates has been applied to the SMMW Fourier transform spectrum analysis. The experimental results have shown that this method yields AR spectra with three times higher resolution than the FFT method does. The improvements obtained from the Marple algorithm over the maximum entropy algorithm include higher resolution, less bias in the spectral peak frequency estimation and absence of observed spectral line splitting. The effects of the structure of the spectral lines and the noise on the resolution are discussed.

  19. Set-up for broadband Fourier-transform multidimensional electronic spectroscopy.

    PubMed

    Al Haddad, A; Chauvet, A; Ojeda, J; Arrell, C; van Mourik, F; Auböck, G; Chergui, M

    2015-02-01

    We present a compact passively phase-stabilized ultra-broadband 2D Fourier transform setup. A gas (argon)-filled hollow core fiber pumped by an amplified Ti:Al2O3 laser is used as a light source providing spectral range spanning from 420 to 900 nm. Sub-10-fs pulses were obtained using a deformable mirror-based pulse shaper. We probe the nonlinear response of Rhodamine 101 using 90 nm bandwidth and resolve vibrational coherences of 150 fs period in the ground state.

  20. Hyperfine structure constants for singly ionized manganese (Mn II) using Fourier transform spectroscopy

    NASA Astrophysics Data System (ADS)

    Townley-Smith, Keeley; Nave, Gillian; Pickering, Juliet C.; Blackwell-Whitehead, Richard J.

    2016-09-01

    We expand on the comprehensive study of hyperfine structure (HFS) in Mn II conducted by Holt et al. (1999) by verifying hyperfine magnetic dipole constants (A) for 20 levels previously measured by Holt et al. (1999) and deriving A constants for 47 previously unstudied levels. The HFS patterns were measured in archival spectra from Fourier transform (FT) spectrometers at Imperial College London and the National Institute of Standards and Technology. Analysis of the FT spectra was carried out in XGREMLIN. Our A constant for the ground level has a lower uncertainty by a factor of 6 than that of Blackwell-Whitehead et al.

  1. Characterization of essential oils from lamiaceae species by fourier transform Raman spectroscopy.

    PubMed

    Daferera, Dimitra J; Tarantilis, Petros A; Polissiou, Moschos G

    2002-09-25

    The Fourier transform Raman (FT-Raman) spectra of pure terpenes and essential oils obtained by hydrodistillation of some Lamiaceae species, are presented. This study shows that principal components of an essential oil can be recognized by FT-Raman. Components predicted by FT-Raman spectrum of an essential oil correlate well with those found as major constituents by GC-MS. In this way the basic chemical character of an essential oil can be recognized. The results demonstrate that certain Raman intensities can be correlated to specific terpenes and therefore FT-Raman can discriminate between the essential oils of which main components belong to different classes of compounds.

  2. HIGH-RESOLUTION FOURIER TRANSFORM SPECTROSCOPY OF Nb i IN THE NEAR-INFRARED

    SciTech Connect

    Er, A.; Güzelçimen, F.; Başar, Gö.; Öztürk, I. K.; Tamanis, M.; Ferber, R.; Kröger, S. E-mail: sophie.kroeger@htw-berlin.de

    2015-11-15

    In this study, a Fourier Transform spectrum of Niobium (Nb) is investigated in the near-infrared spectral range from 6000 to 12,000 cm{sup −1} (830–1660 nm). The Nb spectrum is produced using a hollow cathode discharge lamp in an argon atmosphere. Both Nb and Ar spectral lines are visible in the spectrum. A total of 110 spectral lines are assigned to the element Nb. Of these lines, 90 could be classified as transitions between known levels of atomic Nb. From these classified Nb i transitions, 27 have not been listed in literature previously. Additionally, 8 lines are classified for the first time.

  3. Pure rotational spectrum of cyclopropane observed by microwave Fourier transform spectroscopy

    NASA Astrophysics Data System (ADS)

    Brupbacher, Th.; Styger, Ch.; Vogelsanger, B.; Ozier, I.; Bauder, A.

    1989-11-01

    Pure rotational transitions of cyclopropane in the ground vibrational state have been measured between 12 and 24 GHz. The extremely weak transitions have been observed with a pulsed microwave Fourier transform spectrometer. P-, Q-, and R-branch transitions following the (Δ k = ±3) selection rule have been assigned for J ranging between 10 and 38. A total of 40 measured transition frequencies have been combined in a least-squares fit of the molecular constants B, ( C- B), DJ, DJK, DK, HJ, HJK, HKJ, and HK.

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

    PubMed

    Blum, Marc-Michael; John, Harald

    2012-01-01

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

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

    NASA Technical Reports Server (NTRS)

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

    1983-01-01

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

  6. Probing Chemical Dynamics with High Resolution Spectroscopy: Chirped-Pulse Fourier-Transform Microwave Spectroscopy Coupled with a Hyperthermal Source

    NASA Astrophysics Data System (ADS)

    Kidwell, Nathanael M.; Vara, Vanesa Vaquero; Mehta-Hurt, Deepali N.; Korn, Joseph A.; Dian, Brian C.; Zwier, Timothy S.

    2013-06-01

    Chirped-pulse Fourier-transform microwave (CP-FTMW) spectroscopy has proven to be a well-suited technique for the rapid study and spectral identification of molecular species due to its ultra-broadband capability and excellent specificity to molecular structure from high-resolution rotational transitions. This talk will describe initial results from combining CP-FTMW detection with a hyperthermal nozzle source. This source has the advantage of producing traditionally high thermal product densities in a pulsed supersonic expansion with a short contact time compared to conventional pyrolysis. Used in tandem, CP-FTMW spectroscopy and the hyperthermal nozzle in a supersonic expansion is a powerful method that can produce and detect changes in conformation and isomer populations, and characterize important intermediates on the reaction surface of a precursor. In particular, we show its utility to provide insight into the unimolecular decomposition pathways of model lignin compounds and alternative biofuels. Preliminary results will be discussed including spectroscopic evidence for formation of cyclopentadienone in the pyrolysis of a lignin derivative guaiacol (o-methoxyphenol).

  7. Microwave spectral taxonomy: A semi-automated combination of chirped-pulse and cavity Fourier-transform microwave spectroscopy.

    PubMed

    Crabtree, Kyle N; Martin-Drumel, Marie-Aline; Brown, Gordon G; Gaster, Sydney A; Hall, Taylor M; McCarthy, Michael C

    2016-03-28

    Because of its structural specificity, rotational spectroscopy has great potential as an analytical tool for characterizing the chemical composition of complex gas mixtures. However, disentangling the individual molecular constituents of a rotational spectrum, especially if many of the lines are entirely new or unknown, remains challenging. In this paper, we describe an empirical approach that combines the complementary strengths of two techniques, broadband chirped-pulse Fourier transform microwave spectroscopy and narrowband cavity Fourier transform microwave spectroscopy, to characterize and assign lines. This procedure, called microwave spectral taxonomy, involves acquiring a broadband rotational spectrum of a rich mixture, categorizing individual lines based on their relative intensities under series of assays, and finally, linking rotational transitions of individual chemical compounds within each category using double resonance techniques. The power of this procedure is demonstrated for two test cases: a stable molecule with a rich spectrum, 3,4-difluorobenzaldehyde, and products formed in an electrical discharge through a dilute mixture of C2H2 and CS2, in which spectral taxonomy has enabled the identification of propynethial, HC(S)CCH.

  8. Distinction of three wood species by Fourier transform infrared spectroscopy and two-dimensional correlation IR spectroscopy

    NASA Astrophysics Data System (ADS)

    Huang, Anmin; Zhou, Qun; Liu, Junliang; Fei, Benhua; Sun, Suqin

    2008-07-01

    Dalbergia odorifera T. Chen, Pterocarpus santalinus L.F. and Pterocarpus soyauxii are three kinds of the most valuable wood species, which are hard to distinguish. In this paper, differentiation of D. odorifera, P. santalinus and P. soyauxii was carried out by using Fourier transform infrared spectroscopy (FT-IR), second derivative IR spectra and two-dimensional correlation infrared (2D-IR) spectroscopy. The three woods have their characteristic peaks in conventional IR spectra. For example, D. odorifera has obvious absorption peaks at 1640 and 1612 cm -1; P. santalinus has only one peak at 1614 cm -1; and P. soyauxii has one peak at 1619 cm -1 and one shoulder peak at 1597 cm -1. To enhance spectrum resolution and amplify the differences between the IR spectra of different woods, the second derivative technology was adopted to examine the three wood samples. More differences could be observed in the region of 800-1700 cm -1. Then, the thermal perturbation is applied to distinguish different wood samples in an easier way, because of the spectral resolution being enhanced by the 2D correlation spectroscopy. In the region of 1300-1800 cm -1, D. odorifera has five auto-peaks at 1518, 1575, 1594, 1620 and 1667 cm -1; P. santalinus has four auto-peaks at 1469, 1518, 1627 and 1639 cm -1 and P. soyauxii has only two auto-peaks at 1627 and 1639 cm -1. It is proved that the 2D correlation IR spectroscopy can be a new method to distinguish D. odorifera, P. santalinus and P. soyauxii.

  9. Length and refractive index measurement by Fourier transform interferometry and frequency comb spectroscopy

    NASA Astrophysics Data System (ADS)

    Balling, Petr; Mašika, Pavel; Křen, Petr; Doležal, Miroslav

    2012-09-01

    In this paper we describe the progress we have made in our simultaneous length measurement and the femtosecond comb interferometric spectroscopy in a conventional arrangement with a moving mirror. Scanning and detection over an interval longer than the distance between two consecutive pulses of the frequency comb allow for a spectral resolution of the individual frequency modes of the comb. Precise knowledge of comb mode frequency leads to a precise estimation of the spectral characteristics of inspected phenomena. Using the pulse train of the frequency comb allows for measurement with highly unbalanced lengths of interferometer arms, i.e. an absolute long distance measurement. Further, we present a non-contact (double sided) method of measurement of the length/thickness of plane-parallel objects (gauge blocks, glass samples) by combining the fs comb (white light) with single frequency laser interferometry. The position of a fringe packet is evaluated by estimating the stationary phase position for any wavelength in the spectral band used. The repeatability of this position estimation is a few nanometres regardless of whether dispersion of the arms is compensated (transform limited fringe packet ˜10 fringes FWHM) or highly different (fringe packet stretched to >200 fringes FWHM). The measurement of steel gauge block by this method was compared with the standard method, and deviation (+13 ± 12) nm for gauge blocks (2 to 100) mm was found. The measurement of low reflecting ceramic gauges or clear glass samples was also tested. In the case of glass, it becomes possible to measure simultaneously both the thickness and the refractive index (and dispersion) of flat samples.

  10. High resolution infrared spectroscopy of planetary molecules using diode lasers and Fourier transform spectrometers

    NASA Technical Reports Server (NTRS)

    Jennings, Donald E.

    1990-01-01

    Modern observations of infrared molecular lines in planets are performed at spectral resolutions which are as high as those available in the laboratory. Analysis of such data requires laboratory measurements at the highest possible resolution, which also yield accurate line positions and intensities. For planetary purposes the spectrometer must be coupled to sample cells which can be reduced in temperature and varied in pressure. An approach which produces the full range of required molecular line parameters uses a combination of tunable diode lasers and Fourier transform spectrometers (FTS). The FTS provides board spectral coverage and good calibration accuracy, while the diode laser can be used to study those regions which are not resolved by the FTS.

  11. A Novel Application of Fourier Transform Spectroscopy with HEMT Amplifiers at Microwave Frequencies

    NASA Technical Reports Server (NTRS)

    Wilkinson, David T.; Page, Lyman

    1995-01-01

    The goal was to develop cryogenic high-electron-mobility transistor (HEMT) based radiometers and use them to measure the anisotropy in the cosmic microwave background (CMB). In particular, a novel Fourier transform spectrometer (FTS) built entirely of waveguide components would be developed. A dual-polarization Ka-band HEMT radiometer and a similar Q-band radiometer were built. In a series of measurements spanning three years made from a ground-based site in Saskatoon, SK, the amplitude, frequency spectrum, and spatial frequency spectrum of the anisotropy were measured. A prototype Ka-band FTS was built and tested, and a simplified version is proposed for the MAP satellite mission. The 1/f characteristics of HEMT amplifiers were quantified using correlation techniques.

  12. Waveguide Chirped-Pulse Fourier Transform Microwave Spectroscopy of Allyl Bromide

    NASA Astrophysics Data System (ADS)

    McCabe, Morgan N.; Shipman, Steven

    2014-06-01

    The rotational spectrum of allyl bromide was recorded from 8.7 to 26.5 GHz at -20 °C with a waveguide chirped-pulse Fourier transform microwave spectrometer. The rotational spectrum of allyl bromide has been previously studied by Niide and coworkers. However, previous assignments of this spectrum only extended to J = 12 and K_a = 1. Newly acquired data from our spectrometer has allowed us to extend the previous work to higher values of J and K_a, leading to significant improvements in the distortion constants in particular. Comparisons between the spectra and conformational preferences of the allyl halides will also be discussed. Y. Niide, M, Takano,T. Satoh, and Y. Sasada J. Mol. Spectrosc., 63, 108(1976) Niide, Yuzuru, J. Sci. Hiroshima Univ., Ser. A, 48, 1(1984)

  13. 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.

  14. Pure rotational spectrum of boron trifluoride-11B observed by microwave Fourier transform spectroscopy

    NASA Astrophysics Data System (ADS)

    Oldani, M.; Bauder, A.

    1987-01-01

    Pure rotational transitions of 11BF3 in the ground vibrational state with Δk=±3 selection rule have been measured between 14 and 17 GHz. The extremely weak transitions have been observed with a pulsed microwave Fourier transform spectrometer. The Q subbranch between k=±1 and ∓2 has been assigned for transitions with J=11 to 50. In addition, an R and a P subbranch have been identified for transitions with J between 17 and 45 and k between 10 and 32. A total of 60 measured transition frequencies has been combined in a least squares fit of the molecular constants B, C-B, DJ, DJK, DK, HJ, HJK, HKJ, and HK.

  15. Changes in the secondary structure of bovine casein by Fourier transform infrared spectroscopy: effects of calcium and temperature.

    PubMed

    Curley, D M; Kumosinski, T F; Unruh, J J; Farrell, H M

    1998-12-01

    Bovine casein submicelles and reformed micelles, produced by addition of Ca2+, were examined by Fourier transform infrared spectroscopy at 15 and 37 degrees C in aqueous salt solutions of K+ and Na+. Previous measurements of caseins, made in D2O and in the solid form, can now be made in a more realistic environment of H2O. When analyzed in detail, data obtained by Fourier transform infrared spectroscopy have the potential to show subtle changes in secondary structural elements that are associated with changes in protein environment. Electrostatic binding of Ca2+ to casein resulted in a redistribution of the components of the infrared spectra. Addition of Ca2+ in salt solutions of K+ and Na+ led to apparent decreases in large loop or helical structures at 37 degrees C with concomitant increases in the percentage of structures having greater bond energy, such as turns and extended helical structures. At 15 degrees C, Na+ and K+ have differential effects on the Ca(2+)-casein complexes. All of these observations are in accordance with the important role of serine phosphate side chains as sites for Ca2+ binding in caseins and the swelling of the casein structure upon incorporation into reformed micelles at 37 degrees C. This new open, hydrated structure is buttressed by a change in backbone as evidenced by a shift in absorbance to higher wave numbers (greater bond energies) as colloidal micelles are reformed.

  16. [Identification of different Citrus sinensis (L.) Osbeck trees varieties using Fourier transform infrared spectroscopy and hierarchical cluster analysis].

    PubMed

    Yi, Shi-Lai; Deng, Lie; He, Shao-Lan; Shi, You-Ming; Zheng, Yong-Qiang; Lu, Qiang; Xie, Rang-Jin; Wei, Xian-Guoi; Li, Song-Wei; Jian, Shui-Xian

    2012-11-01

    Researched on diversity of the spring leaf samples of seven different Citrus sinensis (L.) Osbeck varieties by Fourier transform infrared (FTIR) spectroscopy technology, the results showed that the Fourier transform infrared spectra of seven varieties leaves was composited by the absorption band of cellulose and polysaccharide mainly, the wave number of characteristics absorption peaks were similar at their FTIR spectra. However, there were some differences in shape of peaks and relatively absorption intensity. The conspicuous difference was presented at the region between 1 500 and 700 cm(-1) by second derivative spectra. Through the hierarchical cluster analysis (HCA) of second derivative spectra between 1 500 and 700 cm(-1), the results showed that the clustering of the different varieties of Citrus sinensis (L.) Osbeck varieties was classification according to genetic relationship. The results showed that FTIR spectroscopy combined with hierarchical cluster analysis could be used to identify and classify of citrus varieties rapidly, it was an extension method to study on early leaves of varieties orange seedlings.

  17. The potential of passive-remote Fourier transform infrared (FTIR) spectroscopy to detect organic emissions under the Clean Air Act

    SciTech Connect

    Demirgian, J.C.; Hammer, C.L. ); Kroutil, R.T. )

    1992-01-01

    The Clean Air Act of 1990 regulates the emission of 198 air toxics. Currently, there is no existing technology by which a regulatory agency can independently determine if a facility is in compliance. We have successfully tested the ability of passive-remote Fourier transform infrared (FTIR) spectroscopy to detect chemical plumes released in the field. Additional laboratory releases demonstrated that FTIR spectroscopy can detect target analytes in mixtures containing components which have overlapping absorbances. The FTIR spectrometer was able to identify and quantify each component released with an average quantitative error of less than 20% using partial least squares (PLS) analysis and 40% using classical least squares analysis (CLS) when calibration files containing pure components and mixtures were used. Calibration files containing only pure analytes resulted in CLS outperforming PLS analyses.

  18. The potential of passive-remote Fourier transform infrared (FTIR) spectroscopy to detect organic emissions under the Clean Air Act

    SciTech Connect

    Demirgian, J.C.; Hammer, C.L.; Kroutil, R.T.

    1992-07-01

    The Clean Air Act of 1990 regulates the emission of 198 air toxics. Currently, there is no existing technology by which a regulatory agency can independently determine if a facility is in compliance. We have successfully tested the ability of passive-remote Fourier transform infrared (FTIR) spectroscopy to detect chemical plumes released in the field. Additional laboratory releases demonstrated that FTIR spectroscopy can detect target analytes in mixtures containing components which have overlapping absorbances. The FTIR spectrometer was able to identify and quantify each component released with an average quantitative error of less than 20% using partial least squares (PLS) analysis and 40% using classical least squares analysis (CLS) when calibration files containing pure components and mixtures were used. Calibration files containing only pure analytes resulted in CLS outperforming PLS analyses.

  19. Fourier transform emission spectroscopy of the near infrared transitions of CeS

    NASA Astrophysics Data System (ADS)

    Ram, R. S.; Bernath, P. F.

    2014-05-01

    The emission spectra of CeS have been investigated at high resolution with a Fourier transform spectrometer. Several bands observed in the 4000-9000 cm-1 region have been classified into nine transitions having five different lower states, X1(3), X2(⩾ 2), X3(⩾ 2), X4(⩾ 3) and X5(0) based on Ω doubling and relative branch intensities. Out of these, the [7.54] (4) → X1(3) transition consisting of 0-1, 1-2, 0-0, 1-1, 1-0 and 2-1 bands is strongest in intensity. A rotational analysis of these bands provides equilibrium spectroscopic constants: ωe = 461.3947(14) cm-1, ωexe = 1.00095(65) cm-1, Be = 0.118782207(15) cm-1, αe = 0.000341453(14) cm-1 and re = 2.33522875(15) Å for the lower X1(Ω = 3) state. The [8.78] (⩾3) → X2(⩾2) transition, for which 0-0 and 0-1 bands were rotationally analyzed, provides ΔG½ = 458.87411(88) cm-1, Be = 0.1187649(31) cm-1, αe = 0.0003401(37) cm-1 and re = 2.335399(31) Å for the X2(Ω ⩾ 2) lower state.

  20. Fourier transform infrared absorption spectroscopy characterization of gaseous atmospheric pressure plasmas with 2 mm spatial resolution

    SciTech Connect

    Laroche, G.; Vallade, J.; Bazinette, R.; Hernandez, E.; Hernandez, G.; Massines, F.; Nijnatten, P. van

    2012-10-15

    This paper describes an optical setup built to record Fourier transform infrared (FTIR) absorption spectra in an atmospheric pressure plasma with a spatial resolution of 2 mm. The overall system consisted of three basic parts: (1) optical components located within the FTIR sample compartment, making it possible to define the size of the infrared beam (2 mm Multiplication-Sign 2 mm over a path length of 50 mm) imaged at the site of the plasma by (2) an optical interface positioned between the spectrometer and the plasma reactor. Once through the plasma region, (3) a retro-reflector module, located behind the plasma reactor, redirected the infrared beam coincident to the incident path up to a 45 Degree-Sign beamsplitter to reflect the beam toward a narrow-band mercury-cadmium-telluride detector. The antireflective plasma-coating experiments performed with ammonia and silane demonstrated that it was possible to quantify 42 and 2 ppm of these species in argon, respectively. In the case of ammonia, this was approximately three times less than this gas concentration typically used in plasma coating experiments while the silane limit of quantification was 35 times lower. Moreover, 70% of the incoming infrared radiation was focused within a 2 mm width at the site of the plasma, in reasonable agreement with the expected spatial resolution. The possibility of reaching this spatial resolution thus enabled us to measure the gaseous precursor consumption as a function of their residence time in the plasma.

  1. Enzymatic transesterification monitored by an easy-to-use Fourier transform infrared spectroscopy method.

    PubMed

    Natalello, Antonino; Sasso, Francesco; Secundo, Francesco

    2013-01-01

    Transesterification of triglycerides with short chain alcohols is the key reaction in biodiesel production, in addition to other applications in chemical synthesis. However, it is crucial to optimize reaction conditions to make enzymatic transesterification a cost-effective and competitive process. In this work, a new, easy Fourier transform infrared (FTIR) spectroscopic approach for monitoring the transesterification reaction is reported and compared with a gas-chromatographic method. The concentration of the total methyl esters in the reaction mixture is determined from the peak intensity at ∼1435 cm(-1) in the second derivatives of the FTIR absorption spectra using a linear regression calibration. Interestingly, we found that the use of second derivatives allows an accurate determination of the methyl esters without the interference of free fatty acids. Moreover, information on substrate hydrolysis can be obtained within the same measurement by the infrared absorption at ∼1709 cm(-1) . We applied this approach to monitor methanolysis and hydrolysis reactions catalyzed by different commercial lipases, which displayed different sensitivities to methanol inhibition. Therefore, the FTIR approach reported in this work represents a rapid, inexpensive, and accurate method to monitor enzymatic transesterification, requiring very limited sample preparation and a simple statistical analysis of the spectroscopic data.

  2. Influence of external voltage on the reprotonated polyaniline films by Fourier Transform Infrared spectroscopy.

    PubMed

    Zhou, Tieli; Xing, Shuangxi; Zhang, Chuanzhou; Wu, Yan; Zhao, Chun

    2009-07-01

    In this paper, we reported the electrical fourier transform infrared (FT-IR) spectra measurements on the reprotonated polyaniline (PANI) thin films. Application of external voltage reduced the intensity in FT-IR spectra and resulted in the shift of band situation. The FT-IR spectra as a function of temperature were also conducted in order to investigate the effect of Joule heating. We found that the influence of CC of phenyl units and the CC of quinoid were quite different as a function of external voltage and temperature. The current-voltage (I-V) curves of the PANI film measured in the range of 0-175 V showed that the resistance kept constant at 0-75 V while it increased from 75 to 175 V. The I-V curves confirmed the presence of Joule heating effect during 75-175 V. According to the experiment results, we concluded that external voltage could produce large average hopping energy, which allowed the charge transfer by hopping between the conducting domains during 0-75 V. The deprotonation of PANI was caused by Joule heating effect, resulting in the decreasing conductivity from 75 to 175 V.

  3. Vibrational mapping of sinonasal lesions by Fourier transform infrared imaging spectroscopy

    NASA Astrophysics Data System (ADS)

    Giorgini, Elisabetta; Sabbatini, Simona; Conti, Carla; Rubini, Corrado; Rocchetti, Romina; Re, Massimo; Vaccari, Lisa; Mitri, Elisa; Librando, Vito

    2015-12-01

    Fourier transform infrared imaging (FTIRI) is a powerful tool for analyzing biochemical changes in tumoral tissues. The head and neck region is characterized by a great variety of lesions, with different degrees of malignancy, which are often difficult to diagnose. Schneiderian papillomas are sinonasal benign neoplasms arising from the Schneiderian mucosa; they can evolve into malignant tumoral lesions (squamous cell carcinoma). In addition, they can sometimes be confused with the more common inflammatory polyps. Therefore, an early and definitive diagnosis of this pathology is mandatory. Progressing in our research on the study of oral cavity lesions, 15 sections consisting of inflammatory sinonasal polyps, benign Schneiderian papillomas, and sinonasal undifferentiated carcinomas were analyzed using FTIRI. To allow a rigorous description of these pathologies and to gain objective diagnosis, the epithelial layer and the adjacent connective tissue of each section were separately investigated by following a multivariate analysis approach. According to the nature of the lesion, interesting modifications were detected in the average spectra of the different tissue components, above all in the lipid and protein patterns. Specific band-area ratios acting as spectral markers of the different pathologies were also highlighted.

  4. Analysis of organic vapors in the workplace by remote sensing Fourier transform infrared spectroscopy.

    PubMed

    Xiao, H; Levine, S P; Nowak, J; Puskar, M; Spear, R C

    1993-09-01

    A Remote Sensing-Fourier Transform Infrared (RS-FTIR) system was applied to identify and quantify air contaminants along the beam, ranging from single compounds to mixtures, in various workplaces. Gas chromatography (GC) was used to provide information of point concentration variation by means of analyzing charcoal tube samples placed along the beam path. The results indicated a correlation between the charcoal tube-GC and the RS-FTIR for the analysis of most compounds. Discrepancies were found for some compounds, such as acetone, due to inhomogeneous concentration distributions along the IR beam, and due to the overlap of the acetone signal with off-scale water peaks. The study also demonstrated that there was little effect on quantitative analysis from partial or complete IR beam blockages during measurement. Qualitative analysis of unexpected compounds using RS-FTIR was also evaluated. In addition, the ability of the RS-FTIR to detect a sudden release of chemicals was demonstrated in the study.

  5. HIGH-RESOLUTION FOURIER-TRANSFORM MICROWAVE SPECTROSCOPY OF METHYL- AND DIMETHYLNAPTHALENES

    SciTech Connect

    Schnitzler, Elijah G.; Zenchyzen, Brandi L. M.; Jäger, Wolfgang

    2015-06-01

    High-resolution pure rotational spectra of four alkylnaphthalenes were measured in the range of 6–15 GHz using a molecular-beam Fourier-transform microwave spectrometer. Both a- and b-type transitions were observed for 1-methylnaphthalene (1-MN), 1,2-dimethylnaphthalene (1,2-DMN), and 1,3-dimethylnaphthalene (1,3-DMN); only a-type transitions were observed for 2-methylnaphthalene (2-MN). Geometry optimization and vibrational analysis calculations at the B3LYP/6-311++G(d,p) level of theory aided in the assignments of the spectra and the characterization of the structures. Differences between the experimental and predicted rotational constants are small, and they can be attributed in part to low-lying out-of-plane vibrations, which distort the alkylnaphthalenes out of their equilibrium geometries. Splittings of rotational lines due to methyl internal rotation were observed in the spectra of 2-MN, 1,2-DMN, and 1,3-DMN, and allowed for the determination of the barriers to methyl internal rotation, which are compared to values from density functional theory calculations. All four species are moderately polar, so they are candidate species for detection by radio astronomy, by targeting the transition frequencies reported here.

  6. A simple method to fabricate lenses for in situ Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Treffman, Lia M.; Morrison, Philip W., Jr.

    1996-04-01

    A process has been developed to hand grind and polish infrared KBr lenses with a wide choice of focal lengths. These lenses are designed for coupling the infrared (IR) beam from a Fourier transform infrared spectrometer into a hot filament chemical vapor deposition reactor. These IR lenses are ground using a glass lens as a mold; the mold lens is a commercial glass lens used for spectacles and is available in a wide range of focal lengths. Rough grinding begins with ♯100 sandpaper and followed by a sequence of fine grinding steps under ethanol: ♯400 SiC powder, ♯600 SiC powder, and emery powder. Polishing is done with a CeO slurry in water followed by a chamois cloth moistened with ethanol. As an indication of the surface finish of the lenses, a flat KBr window that is hand ground and polished in the above manner has a transmission of ≳89% at 8000 cm-1 and ≳91% at 500 cm-1; the commercially polished KBr window has a transmittance of 92% throughout this spectral range.

  7. Fourier Transform Infrared (FT-IR) Spectroscopy of Atmospheric Trace Gases HCl, NO and SO2

    NASA Technical Reports Server (NTRS)

    Haridass, C.; Aw-Musse, A.; Dowdye, E.; Bandyopadhyay, C.; Misra, P.; Okabe, H.

    1998-01-01

    Fourier Transform Infrared (FT-IR) spectral data have been recorded in the spectral region 400-4000/cm of hydrogen chloride and sulfur dioxide with I/cm resolution and of nitric oxide with 0.25 cm-i resolution, under quasi-static conditions, when the sample gas was passed through tubings of aluminum, copper, stainless steel and teflon. The absorbance was measured for the rotational lines of the fundamental bands of (1)H(35)Cl and (1)H(37)Cl for pressures in the range 100-1000 Torr and for the (14)N(16)O molecule in the range 100-300 Torr. The absorbance was also measured for individual rotational lines corresponding to the three modes of vibrations (upsilon(sub 1) - symmetric stretch, upsilon(sub 2) - symmetric bend, upsilon(sub 3) - anti-symmetric stretch) of the SO2 molecule in the pressure range 25-150 Torr. A graph of absorbance versus pressure was plotted for the observed rotational transitions of the three atmospherically significant molecules, and it was found that the absorbance was linearly proportional to the pressure range chosen, thereby validating Beer's law. The absorption cross-sections were determined from the graphical slopes for each rotational transition recorded for the HCl, NO and SO2 species. Qualitative and quantitative spectral changes in the FT-IR data will be discussed to identify and characterize various tubing materials with respect to their absorption features.

  8. Forest Canopy Respiration Determined by Real Time Fourier Transform Spectroscopy of CO2 Isotope Ratios

    NASA Astrophysics Data System (ADS)

    Montecastro, D.; Mount, G. H.; Lamb, B.; Westberg, H.

    2002-12-01

    Exchange of gases between the biosphere and the atmosphere is a major pathway in many biogeochemical cycles. Biosphere/atmosphere exchange of CO2 is a focal point for understanding feedback mechanisms. We have developed a tower-based disjunct eddy covariance sampling system coupled to a low resolution [~1 cm-1] Fourier Transform infrared spectrometer to determine forest canopy respiration. The instrument measures the stable carbon isotope ratio of CO2 (13:12) in near real time in the spectral range 2250-2550 cm-1. Measurement shows ~0.2 δ13C precision when tested with a carbon isotope standard. The disjunct system operates on 1-minute time centers. The gas sample is collected in a temperature-controlled 1-meter path length cell at ambient pressure. This new instrument will be field tested this summer at the University of Michigan PROPHET site as part of the Biocomplexity project in collaboration with measurements by groups from NCAR, Purdue University, and UMBS.

  9. Microwave Frequency Transitions Requiring Laser Ablated Uranium Metal Discovered Using Chirp-Pulse Fourier Transform Spectroscopy

    NASA Astrophysics Data System (ADS)

    Long, B. E.; Cooke, S. A.

    2014-06-01

    A rod of depleted uranium metal (mp = 1,132° C) has been ablated with the fundamental operating frequency of a Nd:YAG laser. The resulting ablation plume of uranium was then mixed with argon gas and expanded between the transmit/receive horn antennae of a chirp-pulse Fourier transform microwave spectrometer. The recorded spectra show nine strong transitions which are not present when the laser is not used in the experimental procedure. A series of experiments in which the backing gas conditions were altered provides evidence that the nine observed transitions are carried by the same species. Should the transitions be from one species it is most likely an asymmetric top. The transitions persist even when ultra-pure argon is used as the sole backing gas. The oxide coating of the uranium metal likely provides a source of oxygen and, presently, the ``top" candidate for the unknown molecule is UO_3, which is known to have C_2v symmetry. Double resonance experiments are planned to aid transition assignments. A plausible explanation for an elusive assignment to date is the presence of pseudo-rotation.

  10. Portable Fourier Transform Spectroscopy for Analysis of Surface Contamination and Quality Control

    NASA Technical Reports Server (NTRS)

    Pugel, Diane

    2012-01-01

    Progress has been made into adapting and enhancing a commercially available infrared spectrometer for the development of a handheld device for in-field measurements of the chemical composition of various samples of materials. The intent is to duplicate the functionality of a benchtop Fourier transform infrared spectrometer (FTIR) within the compactness of a handheld instrument with significantly improved spectral responsivity. Existing commercial technology, like the deuterated L-alanine triglycine sulfide detectors (DLATGS), is capable of sensitive in-field chemical analysis. This proposed approach compares several subsystem elements of the FTIR inside of the commercial, non-benchtop system to the commercial benchtop systems. These subsystem elements are the detector, the preamplifier and associated electronics of the detector, the interferometer, associated readout parameters, and cooling. This effort will examine these different detector subsystem elements to look for limitations in each. These limitations will be explored collaboratively with the commercial provider, and will be prioritized to meet the deliverable objectives. The tool design will be that of a handheld gun containing the IR filament source and associated optics. It will operate in a point-and-shoot manner, pointing the source and optics at the sample under test and capturing the reflected response of the material in the same handheld gun. Data will be captured via the gun and ported to a laptop.

  11. Fourier transform infrared absorption spectroscopy characterization of gaseous atmospheric pressure plasmas with 2 mm spatial resolution.

    PubMed

    Laroche, G; Vallade, J; Bazinette, R; van Nijnatten, P; Hernandez, E; Hernandez, G; Massines, F

    2012-10-01

    This paper describes an optical setup built to record Fourier transform infrared (FTIR) absorption spectra in an atmospheric pressure plasma with a spatial resolution of 2 mm. The overall system consisted of three basic parts: (1) optical components located within the FTIR sample compartment, making it possible to define the size of the infrared beam (2 mm × 2 mm over a path length of 50 mm) imaged at the site of the plasma by (2) an optical interface positioned between the spectrometer and the plasma reactor. Once through the plasma region, (3) a retro-reflector module, located behind the plasma reactor, redirected the infrared beam coincident to the incident path up to a 45° beamsplitter to reflect the beam toward a narrow-band mercury-cadmium-telluride detector. The antireflective plasma-coating experiments performed with ammonia and silane demonstrated that it was possible to quantify 42 and 2 ppm of these species in argon, respectively. In the case of ammonia, this was approximately three times less than this gas concentration typically used in plasma coating experiments while the silane limit of quantification was 35 times lower. Moreover, 70% of the incoming infrared radiation was focused within a 2 mm width at the site of the plasma, in reasonable agreement with the expected spatial resolution. The possibility of reaching this spatial resolution thus enabled us to measure the gaseous precursor consumption as a function of their residence time in the plasma.

  12. Identification of geographical origin of Lignosus samples using Fourier transform infrared and two-dimensional infrared correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Choong, Yew-Keong; Xu, Chang-Hua; Lan, Jin; Chen, Xiang-Dong; Jamal, Jamia Azdina

    2014-07-01

    Lignosus spp. is a medicinal mushroom that has been used as a folk remedy for 'clearing heat', eliminating phlegm, 'moistening the lungs' and as an anti-breast cancer agent. The objective of this study was to identify the active chemical constituents of the mushroom limited number of sample by using Fourier transform infrared (FTIR) and two-dimensional correlation Fourier transform infrared spectroscopy (2DIR). The sample M26/08 was purchased from a Chinese medicine shop in Kuala Lumpur, while M49/07 and M23/08 were collected from Semenyih and Kuala Lipis respectively. The three samples have strong absorption peaks corresponding to the stretching vibration of conjugated carbonyl Cdbnd O group. Both fresh sample M49/07 and M23/08 showed an identical peak of 1655 cm-1, whereby M26/08 contained stretching vibration of 1648 cm-1. The peaks from 1260 cm-1 onwards were assignation of carbohydrate content including saccharides. Spectrum of M26/08 showed region from 1260 cm-1 to 950 cm-1 which was 99.4% similar to M23/08. The chemical constitutes of M26/08 and M23/08 were closely correlated (r = 0.97), whereas the correlation coefficient of M26/08 and M49/07 was 0.94. The use of second derivative and 2DIR spectroscopy enhanced the distinct differences to a more significant level. Although the geographical origin of M26/08 was unknown, its origin was determined by comparing with M49/07 and M23/08. The visual and colorful 2DIR spectra provided dynamic structural information of the chemical components analyzed and demonstrated a powerful and useful approach using the spectroscopy of different samples.

  13. Pulse Propagation Effects in Optical 2D Fourier-Transform Spectroscopy: Theory.

    PubMed

    Spencer, Austin P; Li, Hebin; Cundiff, Steven T; Jonas, David M

    2015-04-30

    A solution to Maxwell's equations in the three-dimensional frequency domain is used to calculate rephasing two-dimensional Fourier transform (2DFT) spectra of the D2 line of atomic rubidium vapor in argon buffer gas. Experimental distortions from the spatial propagation of pulses through the sample are simulated in 2DFT spectra calculated for the homogeneous Bloch line shape model. Spectral features that appear at optical densities of up to 3 are investigated. As optical density increases, absorptive and dispersive distortions start with peak shape broadening, progress to peak splitting, and ultimately result in a previously unexplored coherent transient twisting of the split peaks. In contrast to the low optical density limit, where the 2D peak shape for the Bloch model depends only on the total dephasing time, these distortions of the 2D peak shape at finite optical density vary with the waiting time and the excited state lifetime through coherent transient effects. Experiment-specific conditions are explored, demonstrating the effects of varying beam overlap within the sample and of pseudo-time domain filtering. For beam overlap starting at the sample entrance, decreasing the length of beam overlap reduces the line width along the ωτ axis but also reduces signal intensity. A pseudo-time domain filter, where signal prior to the center of the last excitation pulse is excluded from the FID-referenced 2D signal, reduces propagation distortions along the ωt axis. It is demonstrated that 2DFT rephasing spectra cannot take advantage of an excitation-detection transformation that can eliminate propagation distortions in 2DFT relaxation spectra. Finally, the high optical density experimental 2DFT spectrum of rubidium vapor in argon buffer gas [J. Phys. Chem. A 2013, 117, 6279-6287] is quantitatively compared, in line width, in depth of peak splitting, and in coherent transient peak twisting, to a simulation with optical density higher than that reported.

  14. Emissions from smoldering combustion of biomass measured by open-path Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Yokelson, Robert J.; Susott, Ronald; Ward, Darold E.; Reardon, James; Griffith, David W. T.

    1997-08-01

    Biomass samples from a diverse range of ecosystems were burned in the Intermountain Fire Sciences Laboratory open combustion facility. Midinfrared spectra of the nascent emissions were acquired at several heights above the fires with a Fourier transform infrared spectrometer (FTIR) coupled to an open multipass cell. In this report, the results from smoldering combustion during 24 fires are presented including production of carbon dioxide, carbon monoxide, methane, ethene, ethyne, propene, formaldehyde, 2-hydroxyethanal, methanol, phenol, acetic acid, formic acid, ammonia, hydrogen cyanide, and carbonyl sulfide. These were the dominant products observed, and many have significant influence on atmospheric chemistry at the local, regional, and global scale. Included in these results are the first optical, in situ measurements of smoke composition from fires in grasses, hardwoods, and organic soils. About one half of the detected organic emissions arose from fuel pyrolysis which produces white smoke rich in oxygenated organic compounds. These compounds deserve more attention in the assessment of fire impacts on the atmosphere. The compound 2-hydroxyethanal is a significant component of the smoke, and it is reported here for the first time as a product of fires. Most of the observed alkane and ammonia production accompanied visible glowing combustion. NH3 is normally the major nitrogen-containing emission detected from smoldering combustion of biomass, but from some smoldering organic soils, HCN was dominant. Tar condensed on cool surfaces below the fires accounting for ˜1% of the biomass burned, but it was enriched in N by a factor of 6-7 over the parent material, and its possible role in postfire nutrient cycling should be further investigated.

  15. New Measurement of Singly Ionized Selenium Spectra by High Resolution Fourier Transform and Grating Spectroscopy

    NASA Astrophysics Data System (ADS)

    Hala, Noman; Nave, G.; Kramida, A.; Ahmad, T.; Nahar, S.; Pradhan, A.

    2015-05-01

    We report new measurements of singly ionised selenium, an element of the iron group detected in nearly twice as many planetary nebulae as any other trans-iron element. We use the NIST 2 m UV/Vis/IR and FT700 UV/Vis Fourier transform spectrometers over the wavelength range of 2000 Å-2.5 μm, supplemented in the lower wavelength region 300-2400 Å with grating spectra taken on a 3-m normal incidence vacuum spectrograph. The analysis of Se II is being extended, covering the wide spectral region from UV to IR. From our investigation, we found serious inconsistency and incompleteness in the previously published results, where several levels were reported without any designation. The analysis is being revised and extended with the help of semiempirical quasi-relativistic Hartree-Fock calculations, starting with the 4s24p3- [4s24p2(4d +5d +5s +6s) +4s4p4] transition array. Out of fifty-two previously reported levels, we rejected thirteen and found several new level values. With the new measurements, we expect to observe transitions between 4s24p2(4d +5s) and 4s24p2(5p +4f), lying in the visible and IR region. A complete interpretation of the level system of both parities will be assisted by least squares fitted parametric calculations. In all, we have already classified about 450 observed lines involving 89 energy levels.

  16. Fourier transform infrared imaging and infrared fiber optic probe spectroscopy identify collagen type in connective tissues.

    PubMed

    Hanifi, Arash; McCarthy, Helen; Roberts, Sally; Pleshko, Nancy

    2013-01-01

    Hyaline cartilage and mechanically inferior fibrocartilage consisting of mixed collagen types are frequently found together in repairing articular cartilage. The present study seeks to develop methodology to identify collagen type and other tissue components using Fourier transform infrared (FTIR) spectral evaluation of matrix composition in combination with multivariate analyses. FTIR spectra of the primary molecular components of repair cartilage, types I and II collagen, and aggrecan, were used to develop multivariate spectral models for discrimination of the matrix components of the tissues of interest. Infrared imaging data were collected from bovine bone, tendon, normal cartilage, meniscus and human repair cartilage tissues, and composition predicted using partial least squares analyses. Histology and immunohistochemistry results were used as standards for validation. Infrared fiber optic probe spectral data were also obtained from meniscus (a tissue with mixed collagen types) to evaluate the potential of this method for identification of collagen type in a minimally-invasive clinical application. Concentration profiles of the tissue components obtained from multivariate analysis were in excellent agreement with histology and immunohistochemistry results. Bone and tendon showed a uniform distribution of predominantly type I collagen through the tissue. Normal cartilage showed a distribution of type II collagen and proteoglycan similar to the known composition, while in repair cartilage, the spectral distribution of both types I and II collagen were similar to that observed via immunohistochemistry. Using the probe, the outer and inner regions of the meniscus were shown to be primarily composed of type I and II collagen, respectively, in accordance with immunohistochemistry data. In summary, multivariate analysis of infrared spectra can indeed be used to differentiate collagen type I and type II, even in the presence of proteoglycan, in connective tissues

  17. Forbidden rotational Q branch of OPF 3 observed by microwave Fourier transform spectroscopy

    NASA Astrophysics Data System (ADS)

    Styger, C.; Ozier, I.; Bauder, A.

    1992-05-01

    The pure rotational spectrum that becomes weakly allowed through centrifugal distortion mixing has been investigated between 8 and 26 GHz for phosphoryl trifluoride (OPF 3) in the ground vibronic state using a pulsed microwave Fourier transform spectrometer. The molecule is of particular interest because it is near spherical top. Ten Q-branch series following the (Δ k = ±3) selection rule have been obtained for a lower state K = ∥ k∥ between 5 and 18 with 24 ≤ J ≤ 94. The ( A1 - A2) splitting has been observed in OPF 3 for the first time. Splitting measurements have been made for the series k = ±9 ← ±6 and k = ±12 ← ±9. In addition, the allowed dipole transition ( J = 1, K = 0) ← (0, 0) has been measured with the same spectrometer. A total of 319 perpendicular transitions, this one parallel transition, and the 138 lines in the parallel R branch obtained earlier by Smith [ Mol. Phys.32, 621-645 (1976)] have been treated with a weighted least-squares analysis. Determinations have been made of both rotational constants ( A and B), seven diagonal distortion constants ( DJ, DJK, DK, HJ, HJK, HKJ, and HK), and two distortion constants (ɛ and ɛJ) that characterize the (Δ k = ±3) matrix elements. The data set has been used to investigate the redundancies that exist in the quartic and sextic Hamiltonian for symmetric tops with small values of {(A - B)}/{{1}/{2}(A + B) }. Pulsed double resonance methods have been extended to three-level systems for which the transition moment arises only from the centrifugal distortion mixing.

  18. Bladder cancer diagnosis from bladder wash by Fourier transform infrared spectroscopy as a novel test for tumor recurrence.

    PubMed

    Gok, Seher; Aydin, Ozge Z; Sural, Yavuz S; Zorlu, Ferruh; Bayol, Umit; Severcan, Feride

    2016-09-01

    This study proposes Fourier Transform Infrared (FTIR) spectroscopy as a more sensitive, rapid, non-destructive and operator-independent analytical diagnostic method for bladder cancer recurrence from bladder wash than other routinely used urine cytology and cystoscopy methods. A total of 136 patients were recruited. FTIR spectroscopic experiments were carried out as a blind study, the classification results of which were then compared with those of cytology and cystoscopy. Firstly, 71 samples (n = 37; bladder cancer and n = 34; control) were studied with transmittance FTIR spectroscopy. After achieving successful differentiation of the groups, to develop a more rapid diagnostic tool and check the reproducibility of the results, the work was continued with different samples (n = 65 as n = 44; bladder cancer and n = 21; control), using the reflection mode (ATR) of FTIR spectroscopy by a different operator. The results revealed significant alterations in moleculer content in the cancer group. Based on the spectral differences, using transmittance FTIR spectroscopy coupled with chemometrics, the diseased group was successfully differentiated from the control. When only carcinoma group was taken into consideration a sensitivity value of 100% was achieved. Similar results were also obtained by ATR-FTIR spectroscopy. This study shows the power of infrared spectroscopy in the diagnosis of bladder cancer.

  19. Fourier-transform-spectroscopy measurements in the spectra of neutral lithium, 6I and 7I (Li I)

    NASA Astrophysics Data System (ADS)

    Radziemski, Leon J.; Engleman, Rolf, Jr.; Brault, James W.

    1995-12-01

    The most recent measurements leading to improved Li I energy levels appeared in the late 1950s. Since then, many high- and ultrahigh-precision spectroscopy techniques have been used to measure the fine and hyperfine structures and isotope shifts of this atom. Most previous measurements were made on 7Li. Using high- and low-current hollow cathode sources and Fourier-transform spectrometry, we have made measurements in both 7Li and 6Li including nine previously unmeasured infrared lines. Wave-number measurements were obtained on 34 lines from 1829 to 30 925 cm-1. The strongest lines have been determined to +/-0.0010 cm-1. We also measured 22 new isotope shifts, and added specific mass shifts for five levels. The resonance lines at 6707 Å in both isotopes, emitted by low-current, commercial lithium hollow cathode sources, were measured to +/-0.0005 cm-1. The energy levels have been recalculated using the new data.

  20. Distribution of Hydroxyl Groups in Kukersite Shale Oil: Quantitative Determination Using Fourier Transform Infrared (FT-IR) Spectroscopy.

    PubMed

    Baird, Zachariah Steven; Oja, Vahur; Järvik, Oliver

    2015-05-01

    This article describes the use of Fourier transform infrared (FT-IR) spectroscopy to quantitatively measure the hydroxyl concentrations among narrow boiling shale oil cuts. Shale oil samples were from an industrial solid heat carrier retort. Reference values were measured by titration and were used to create a partial least squares regression model from FT-IR data. The model had a root mean squared error (RMSE) of 0.44 wt% OH. This method was then used to study the distribution of hydroxyl groups among more than 100 shale oil cuts, which showed that hydroxyl content increased with the average boiling point of the cut up to about 350 °C and then leveled off and decreased.

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

    PubMed

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

    2013-10-15

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

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

    PubMed

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

    2016-04-01

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

  3. Near-IR Fourier transform Raman spectroscopy in surgery and medicine: detection of renal stones and bladder cancer

    NASA Astrophysics Data System (ADS)

    Nie, Shuming; Redd, Douglas C. B.; Li, Yunzhi; Yu, Nai-Teng

    1992-06-01

    Tissue diagnosis and characterization are critically important to the development and applications of laser-based therapeutic procedures in urology (viz., laser lithotripsy and bladder cancer treatment). Recently, we demonstrated for the first time that the new technique of near-infrared laser excited Fourier transform (FT)-Raman spectroscopy can readily differentiate various types of renal stones and bladder cancer from normal kidney/bladder tissues. It has thus become possible to develop an FT-Raman-based fiberoptic sensor for clinical use in laser lithotripsy and bladder cancer treatment. The future development of such a diagnostic modality will allow a surgeon/physician to take real-time Raman spectra of urinary calculi or cancerous tissue via a flexible fiberoptic probe.

  4. Electrochemistry of conductive polymers 40. Earlier phases of aniline polymerization studied by Fourier transform electrochemical impedance spectroscopy.

    PubMed

    Hong, Sung-Young; Park, Su-Moon

    2007-08-23

    Earlier stages of aniline polymerization have been studied by Fourier transform electrochemical impedance spectroscopy (FTEIS) experiments. Initial oxidation of aniline leads to the formation of a thin layer passivating the electrode surface, which is depassivated upon a further increase in potential and mediates a further electron transfer from aniline to the electrode. The charge-transfer resistance was first shown to decrease upon increasing the potential, which leads to the inductive behavior upon further increase in the overpotential. The oligomer-polymer film thus formed was shown to undergo a transition from its passive state to neutral oligomer-polymer molecules via a conducting state; its oxidation was then observed during the anodic scan. It is this transition to the conductive states that leads to the propagation of the conductive zone throughout the nonconductive film, leading to further growth of polyaniline, as was clearly shown by the FTEIS measurements.

  5. Design and performance of a soft-x-ray interferometer for ultra-high-resolution fourier transform spectroscopy

    SciTech Connect

    Moler, E.J.; Hussain, Z.; Duarte, R.M.; Howells, M.R.

    1997-04-01

    A Fourier Transform Soft X-ray spectrometer (FT-SX) has been designed and is under construction for the Advanced Light Source (ALS) at Lawrence Berkeley National Laboratory as a branch of beamline 9.3.2. The spectrometer is a novel soft x-ray interferometer designed for ultra-high resolution (theoretical resolving power E/{delta}E{approximately}10{sup 6}) spectroscopy in the photon energy region of 60-120 eV. This instrument is expected to provide experimental results which sensitively test models of correlated electron processes in atomic and molecular physics. The design criteria and consequent technical challenges posed by the short wavelengths of x-rays and desired resolving power are discussed. The fundamental and practical aspects of soft x-ray interferometry are also explored.

  6. Characterization of fossil organic matter with Fourier-Transform Infrared (FTIR) Spectroscopy: an attempt to record extraterrestrial life .

    NASA Astrophysics Data System (ADS)

    Guido, A.; Mastandrea, A.; Tosti, F.; Demasi, F.; Blanco, A.; D'Elia, M.; Orofino, V.; Fonti, S.; Russo, F.

    The characterization of the insoluble macromolecular fraction of organic matter preserved in carbonate sediments allows the identification of fossil organisms otherwise not recognizable. This approach represents a new tool for the detection of extraterrestrial traces of life even in their primitive form, one of the primary goals of exobiological studies on Mars. Considering the deep connection between carbonate sediments and biological activities on Earth, we checked if it was possible to characterize the organic matter remains dispersed within these rocks, with Fourier transform infrared (FTIR) spectroscopy. The experiment was performed on ancient and well preserved carbonates, belonging to the Calcare di Base Formation outcropping in Northern Calabria (Rossano Basin). The origin of these Miocene deposits is problematic, due to the absence of skeletal fossils. The results demonstrate that FTIR is a reliable method for the characterization of the organic matter preserved in carbonates, and generally in all types of sedimentary rocks.

  7. Fourier transform infrared spectroscopy as a tool for identification of crude microbial extracts with anti-malarial potential.

    PubMed

    Sankarganesh, P; Joseph, Baby

    2016-01-01

    Fourier transform infrared (FT-IR) spectroscopy is an indispensable tool for identifying biologically active functional groups in uncharacterized crude samples. Here, using FT-IR spectrum analysis, we identified crude extracts of Streptomyces that have anti-malarial activities and conducted a statistical analysis of their spectra. Among the three crude microbial extracts tested herein, an aromatic amine C-N stretching functional group was observed in the spectra of Streptomyces sp. BJSG1 and BJSG4 crude extracts. These extracts showed promising activity against Plasmodium falciparum in vitro cultures with IC50 values of 0.5 for BJSG1 and 0.4μg/mL for BJSG4. The present results showed that FT-IR analysis is necessary for the primary analysis of unknown samples in anti-malarial drug development.

  8. Fourier-transform microwave spectroscopy and determination of the three dimensional potential energy surface for Ar-CS.

    PubMed

    Niida, Chisato; Nakajima, Masakazu; Sumiyoshi, Yoshihiro; Ohshima, Yasuhiro; Kohguchi, Hiroshi; Endo, Yasuki

    2014-03-14

    Pure rotational transitions of the Ar-CS van der Waals complex have been observed by Fourier Transform Microwave (FTMW) and FTMW-millimeter wave double resonance spectroscopy. Rotational transitions of v(s) = 0, 1, and 2 were able to be observed for normal CS, together with those of C(34)S in v(s) = 0, where vs stands for the quantum number of the CS stretching vibration. The observed transition frequencies were analyzed by a free rotor model Hamiltonian, where rovibrational energies were calculated as dynamical motions of the three nuclei on a three-dimensional potential energy surface, expressed by analytical functions with 57 parameters. Initial values for the potential parameters were obtained by high-level ab initio calculations. Fifteen parameters were adjusted among the 57 parameters to reproduce all the observed transition frequencies with the standard deviation of the fit to be 0.028 MHz.

  9. Fourier-transform microwave spectroscopy and determination of the three dimensional potential energy surface for Ar–CS

    SciTech Connect

    Niida, Chisato; Nakajima, Masakazu; Endo, Yasuki; Sumiyoshi, Yoshihiro; Ohshima, Yasuhiro; Kohguchi, Hiroshi

    2014-03-14

    Pure rotational transitions of the Ar–CS van der Waals complex have been observed by Fourier Transform Microwave (FTMW) and FTMW-millimeter wave double resonance spectroscopy. Rotational transitions of v{sub s} = 0, 1, and 2 were able to be observed for normal CS, together with those of C{sup 34}S in v{sub s} = 0, where v{sub s} stands for the quantum number of the CS stretching vibration. The observed transition frequencies were analyzed by a free rotor model Hamiltonian, where rovibrational energies were calculated as dynamical motions of the three nuclei on a three-dimensional potential energy surface, expressed by analytical functions with 57 parameters. Initial values for the potential parameters were obtained by high-level ab initio calculations. Fifteen parameters were adjusted among the 57 parameters to reproduce all the observed transition frequencies with the standard deviation of the fit to be 0.028 MHz.

  10. Characterization of nosocomial Serratia marcescens isolates: comparison of Fourier-transform infrared spectroscopy with pulsed-field gel electrophoresis of genomic DNA fragments and multilocus enzyme electrophoresis.

    PubMed

    Irmscher, H M; Fischer, R; Beer, W; Seltmann, G

    1999-07-01

    A total of 66 Serratia marcescens isolates from 46 patients was investigated by macrorestriction using XbaI followed by pulsed-field gel electrophoresis. 7 restriction fragment patterns attributable to more than one patient and 9 individual patterns were identified. The isolates were additionally characterized by multilocus enzyme electrophoresis and Fourier-transform infrared spectroscopy. The macrorestriction patterns and the multilocus enzyme electrophoresis patterns corresponded fairly well while the classifications derived from these methods were not completely congruent. The grouping achieved by Fourier-transform infrared spectroscopy on the basis of high (> 1000) and moderately high heterogeneity values (300) was consistent with the macrorestriction results. Grouping on a lower heterogeneity level did not contribute to further discrimination. In general, Fourier-transform infrared spectroscopy was less discriminatory than the two other methods, but easier to perform. Therefore, laboratories equipped with the necessary devices may use it to rapidly select bacterial isolates for macrorestriction or other well established characterization procedures.

  11. Transmission quantification for open path Fourier transform spectroscopy with temperature compensation

    NASA Astrophysics Data System (ADS)

    Crampton, Robert Stiles

    This dissertation contains analyses of new methods for determining the concentration and temperature of atmospheric gases from the data generated by an open-path Fourier transform (OP-FTIR) spectrometer. The concept of FTIR and the subset OP-FTIR are explained in terms of the physical instrumentation and the traditional Beer-Lambert Law based absorbance quantification. The important problems of background collection and water vapor interference with target gas features are also introduced. The process of synthetic spectrum generation is the foundation for this work and is described in detail. The inputs that are required to model the physics of the absorption of infrared radiation by small molecules are explained. The effects that each input has on the final spectrum as recorded by the OP-FTIR are also discussed at length. Also described is the modeling of the optics of the OP-FTIR instrument. Particular attention is paid to the temperature effects on the spectrum of the most important atmospheric infrared absorber, water vapor. A method is explained that is successful at determining the atmospheric temperature along the beam by using two water vapor absorption lines (3281 cm-1 and 3283 cm-1) in the single beam spectrum that have opposite and strong temperature dependencies. The regression model is based on synthetic data created with the HI-TRAN database and shows good agreement with field data. Lastly a new way to quantify gases from the single beam spectrum of the OP-FTIR is introduced and tested. This method contrasts with traditional absorbance based methods and avoids the pitfalls associated with the background spectrum. The input spectra are divided into two arrays. One of these arrays is associated with the points in wave-number space where the target gas has less absorbance and the second array contains information about the points where the target gas absorbs most. A series of reference transmittance spectra are divided from the input spectra and the

  12. Spectral monitoring of toluene and ethanol in gasoline blends using Fourier-Transform Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Ortega Clavero, Valentin; Weber, Andreas; Schröder, Werner; Curticapean, Dan; Meyrueis, Patrick; Javahiraly, Nicolas

    2013-04-01

    The combination of fossil-derived fuels with ethanol and methanol has acquired relevance and attention in several countries in recent years. This trend is strongly affected by market prices, constant geopolitical events, new sustainability policies, new laws and regulations, etc. Besides bio-fuels these materials also include different additives as anti-shock agents and as octane enhancer. Some of the chemical compounds in these additives may have harmful properties for both environment and public health (besides the inherent properties, like volatility). We present detailed Raman spectral information from toluene (C7H8) and ethanol (C2H6O) contained in samples of ElO gasoline-ethanol blends. The spectral information has been extracted by using a robust, high resolution Fourier-Transform Raman spectrometer (FT-Raman) prototype. This spectral information has been also compared with Raman spectra from pure additives and with standard Raman lines in order to validate its accuracy in frequency. The spectral information is presented in the range of 0 cm-1 to 3500 cm-1 with a resolution of 1.66cm-1. This allows resolving tight adjacent Raman lines like the ones observed around 1003cm-1 and 1030cm-1 (characteristic lines of toluene). The Raman spectra obtained show a reduced frequency deviation when compared to standard Raman spectra from different calibration materials. The FT-Raman spectrometer prototype used for the analysis consist basically of a Michelson interferometer and a self-designed photon counter cooled down on a Peltier element arrangement. The light coupling is achieved with conventional62.5/125μm multi-mode fibers. This FT-Raman setup is able to extract high resolution and frequency precise Raman spectra from the additives in the fuels analyzed. The proposed prototype has no additional complex hardware components or costly software modules. The mechanical and thermal disturbances affecting the FT-Raman system are mathematically compensated by accurately

  13. Applications of Fourier Transform Infrared Photoacoustic Spectroscopy to Solid Propellant Characterization.

    DTIC Science & Technology

    1991-08-01

    Laboratory, Aberdeen Proving Ground, MD, September 1989. McClelland, J. F. Analytical Chemistry. Vol. 55, 89A, 1983. Michaelian, K. H. Applied Spectroscopy . Vol...1990. Urban, M. W., and J. L. Koenig. Applied Spectroscopy . Vol. 40, p. 994, 1986. Yang, C. Q., R. R. Bresee, and W.G. Fateley. Applied Spectroscopy . Vol

  14. Diagnostic segregation of human brain tumours using Fourier-transform infrared and/or Raman spectroscopy coupled with discriminant analysis†

    PubMed Central

    Gajjar, Ketan; Heppenstall, Lara D.; Pang, Weiyi; Ashton, Katherine M.; Trevisan, Júlio; Patel, Imran I.; Llabjani, Valon; Stringfellow, Helen F.; Martin-Hirsch, Pierre L.; Dawson, Timothy; Martin, Francis L.

    2013-01-01

    The most common initial treatment received by patients with a brain tumour is surgical removal of the growth. Precise histopathological diagnosis of brain tumours is to some extent subjective. Furthermore, currently available diagnostic imaging techniques to delineate the excision border during cytoreductive surgery lack the required spatial precision to aid surgeons. We set out to determine whether infrared (IR) and/or Raman spectroscopy combined with multivariate analysis could be applied to discriminate between normal brain tissue and different tumour types (meningioma, glioma and brain metastasis) based on the unique spectral “fingerprints” of their biochemical composition. Formalin-fixed paraffin-embedded tissue blocks of normal brain and different brain tumours were de-waxed, mounted on low-E slides and desiccated before being analyzed using attenuated total reflection Fourier-transform IR (ATR-FTIR) and Raman spectroscopy. ATR-FTIR spectroscopy showed a clear segregation between normal and different tumour subtypes. Discrimination of tumour classes was also apparent with Raman spectroscopy. Further analysis of spectral data revealed changes in brain biochemical structure associated with different tumours. Decreased tentatively-assigned lipid-to-protein ratio was associated with increased tumour progression. Alteration in cholesterol esters-to-phenylalanine ratio was evident in grade IV glioma and metastatic tumours. The current study indicates that IR and/or Raman spectroscopy have the potential to provide a novel diagnostic approach in the accurate diagnosis of brain tumours and have potential for application in intra-operative diagnosis. PMID:24098310

  15. Diagnostic segregation of human brain tumours using Fourier-transform infrared and/or Raman spectroscopy coupled with discriminant analysis.

    PubMed

    Gajjar, Ketan; Heppenstall, Lara D; Pang, Weiyi; Ashton, Katherine M; Trevisan, Júlio; Patel, Imran I; Llabjani, Valon; Stringfellow, Helen F; Martin-Hirsch, Pierre L; Dawson, Timothy; Martin, Francis L

    2012-09-06

    The most common initial treatment received by patients with a brain tumour is surgical removal of the growth. Precise histopathological diagnosis of brain tumours is to some extent subjective. Furthermore, currently available diagnostic imaging techniques to delineate the excision border during cytoreductive surgery lack the required spatial precision to aid surgeons. We set out to determine whether infrared (IR) and/or Raman spectroscopy combined with multivariate analysis could be applied to discriminate between normal brain tissue and different tumour types (meningioma, glioma and brain metastasis) based on the unique spectral "fingerprints" of their biochemical composition. Formalin-fixed paraffin-embedded tissue blocks of normal brain and different brain tumours were de-waxed, mounted on low-E slides and desiccated before being analyzed using attenuated total reflection Fourier-transform IR (ATR-FTIR) and Raman spectroscopy. ATR-FTIR spectroscopy showed a clear segregation between normal and different tumour subtypes. Discrimination of tumour classes was also apparent with Raman spectroscopy. Further analysis of spectral data revealed changes in brain biochemical structure associated with different tumours. Decreased tentatively-assigned lipid-to-protein ratio was associated with increased tumour progression. Alteration in cholesterol esters-to-phenylalanine ratio was evident in grade IV glioma and metastatic tumours. The current study indicates that IR and/or Raman spectroscopy have the potential to provide a novel diagnostic approach in the accurate diagnosis of brain tumours and have potential for application in intra-operative diagnosis.

  16. Characterization of Thermal Oxides on 4H-SiC Epitaxial Substrates Using Fourier-Transform Infrared Spectroscopy.

    PubMed

    Seki, Hirofumi; Yoshikawa, Masanobu; Kobayashi, Takuma; Kimoto, Tsunenobu; Ozaki, Yukihiro

    2016-07-12

    Fourier transform infrared (FT-IR) spectra were measured for thermal oxides with different electrical properties grown on 4H-SiC substrates. The peak frequency of the transverse optical (TO) phonon mode was blue-shifted by 5 cm(-1) as the oxide-layer thickness decreased to 3 nm. The blue shift of the TO mode indicates interfacial compressive stress in the oxide. Comparison of data for the oxide on a SiC substrate with that for similar oxides on a Si substrate implies that the peak shift of the TO mode at the SiO2/SiC interface is larger than that of SiO2/Si, which suggests that the interfacial stress for the oxide on the SiC substrate is larger than that on the Si substrate. For the SiO2/SiC interfacial region (<3 nm oxide thickness), despite the fact that the blue shift of the TO modes becomes larger while approaching the oxide/SiC interface, the peak frequency of the TO modes red-shifts at the oxide/SiC interface. The peak-frequency shift of the TO mode for the sample without post-oxidation annealing was larger than that for the samples post-annealed in a nitric oxide atmosphere. The channel mobilities are correlated with the degree of shift of the TO mode when the oxide thickness is <3 nm. It appears that the compressive stress at the SiO2/SiC interface generates silicon suboxide components and weakens the Si-O bonds. As the result, the TO mode was red-shifted and the oxygen deficiency increased to relax the compressive stress in the oxide with <3 nm thickness. Fourier transform infrared spectroscopy measurements provide unique and useful information about stress and inhomogeneity at the oxide/SiC interface.

  17. Intraoperative diagnosis of benign and malignant breast tissues by fourier transform infrared spectroscopy and support vector machine classification

    PubMed Central

    Tian, Peirong; Zhang, Weitao; Zhao, Hongmei; Lei, Yutao; Cui, Long; Wang, Wei; Li, Qingbo; Zhu, Qing; Zhang, Yuanfu; Xu, Zhi

    2015-01-01

    Background: Fourier transform infrared (FTIR) spectroscopy has shown its unique advantages in distinguishing cancerous tissue from normal one. The aim of this study was to establish a quick and accurate diagnostic method of FTIR spectroscopy to differentiate malignancies from benign breast tissues intraoperatively. Materials and methods: In this study, a total of 100 breast tissue samples obtained from 100 patients were taken on surgery. All tissue samples were scanned for spectra intraoperatively before being processed for histopathological diagnosis. Standard normal variate (SNV) method was adopted to reduce scatter effects. Support vector machine (SVM) classification was used to discriminate spectra between malignant and benign breast tissues. Leave-one-out cross validation (LOOCV) was used to evaluate the discrimination. Results: According to histopathological examination, 50 cases were diagnosed as fibroadenoma and 50 cases as invasive ductal carcinoma. The results of SVM algorithm showed that the sensitivity, specificity and accuracy rate of this method are 90.0%, 98.0% and 94.0%, respectively. Conclusions: FTIR spectroscopy technique in combination with SVM classification could be an accurate, rapid and objective tool to differentiate malignant from benign tumors during operation. Our studies establish the feasibility of FTIR spectroscopy with chemometrics method to guide surgeons during the surgery as an effective supplement for pathological diagnosis on frozen section. PMID:25785083

  18. Fluorescence and Fourier-transform infrared spectroscopy for the analysis of iconic Italian design lamps made of polymeric materials.

    PubMed

    Toja, Francesca; Nevin, Austin; Comelli, Daniela; Levi, Marinella; Cubeddu, Rinaldo; Toniolo, Lucia

    2011-03-01

    The preservation of design object collections requires an understanding of their constituent materials which are often polymeric blends. Challenges associated with aging of complex polymers from objects with an unknown physical history may compromise the interpretation of data from analytical techniques, and therefore complicate the assessment of the condition of polymers in indoor museum environments. This study focuses on the analysis of polymeric materials from three well-known Italian design lamps from the 1960s. To assess the degree of chemical modifications in the polymers, non-destructive molecular spectroscopic techniques, Fourier-transform infrared (FTIR) and fluorescence spectroscopy, have been applied directly on the object surfaces using an optical fiber probe and through examination of micro samples. FTIR spectra of the different polymers, polyvinylacetate (PVAc) for the lamps Taraxacum and Fantasma, and both acrylonitrile-butadiene-styrene polymer (ABS) and cellulose acetate (CA) for the lamp Nesso, allowed the detection of ongoing deterioration processes. Fluorescence spectroscopy proved particularly sensitive for the detection of molecular changes in the polymeric objects, as the spectra obtained from the examined lamps differ significantly from those of the unaged reference materials. Differences in fluorescence spectra are also detected between different points on the same object further indicating the presence of different chemical species on the surfaces. With the aid of complementary data from FTIR spectroscopy, an interpretation of the emission spectra of the studied polymeric objects is here proposed, further suggesting that fluorescence spectroscopy may be useful for following the degradation of historical polymeric objects.

  19. Fourier-transform infrared spectroscopy as a novel approach to providing effect-based endpoints in duckweed toxicity testing.

    PubMed

    Hu, Li-Xin; Ying, Guang-Guo; Chen, Xiao-Wen; Huang, Guo-Yong; Liu, You-Sheng; Jiang, Yu-Xia; Pan, Chang-Gui; Tian, Fei; Martin, Francis L

    2017-02-01

    Traditional duckweed toxicity tests only measure plant growth inhibition as an endpoint, with limited effects-based data. The present study aimed to investigate whether Fourier-transform infrared (FTIR) spectroscopy could enhance the duckweed (Lemna minor L.) toxicity test. Four chemicals (Cu, Cd, atrazine, and acetochlor) and 4 metal-containing industrial wastewater samples were tested. After exposure of duckweed to the chemicals, standard toxicity endpoints (frond number and chlorophyll content) were determined; the fronds were also interrogated using FTIR spectroscopy under optimized test conditions. Biochemical alterations associated with each treatment were assessed and further analyzed by multivariate analysis. The results showed that comparable x% of effective concentration (ECx) values could be achieved based on FTIR spectroscopy in comparison with those based on traditional toxicity endpoints. Biochemical alterations associated with different doses of toxicant were mainly attributed to lipid, protein, nucleic acid, and carbohydrate structural changes, which helped to explain toxic mechanisms. With the help of multivariate analysis, separation of clusters related to different exposure doses could be achieved. The present study is the first to show successful application of FTIR spectroscopy in standard duckweed toxicity tests with biochemical alterations as new endpoints. Environ Toxicol Chem 2017;36:346-353. © 2016 SETAC.

  20. [Study on the Tibetan medicine Swertia mussotii Franch and its extracts by Fourier transform infrared spectroscopy].

    PubMed

    Yang, Hong-Xia; Ma, Fang; Du, Yu-Zhi; Sun, Su-Qin; Wei, Li-Xin

    2014-11-01

    The objective of the present study is to research the herb of Swertia mussotii Franch and its different extracts by tristep infrared spectroscopy. The main constitute of Swertia mussotii Franch-gentiamarin, which is also the higher content constitute, was selected as the control components to analyze the infrared spectroscopy and second derivative infrared spectroscopy of different extracts of Swertia mussotii Franch, at the same time, the different concentration of ethanol extracts were also analyzed by two-dimensional correlation spectroscopy (2D-COS). The results indicated that the intensity of 1 611 and 1 075 cm(-1) of gentiamarin, which are its two main absorptions in the infrared spectra, has the positive correlation with the content change in different extracts. The infrared spectroscopy of extracts are similar if the polarity of extract solvents is close; with the decreases in solution polarity, the intensity of 2 853, 1 733, 1 464, 1 277 and 1 161 cm(-1) in infrared spectroscopy of different extracts is increased, the content of esters and the extraction percentage terpenoid compounds are also increased; the different concentration of ethanol extracts has obviously difference when they are analyzed by two-dimensional correlation spectroscopy (2D-COS). The positive correlation between the intensity of absorptions and the content of the gentiamarin indicates that the infrared spectroscopy can reflect the content change in constitute; the similar and the change trend of the different concentrations of ethanol extract infrared spectroscopy approve the scientificalness of decoction of traditional medicine; infrared spectroscopy that used in the research can be used as an accurate, rapid and effective method in the pharmacological activity tests of transitional herbal Swertia mussotii F. and it's different extracts, even in the research on the tibetan medicine.

  1. 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.

  2. Characterization of the surfaces of platinum/tin oxide based catalysts by Fourier Transform Infrared Spectroscopy (FTIR)

    NASA Technical Reports Server (NTRS)

    Keiser, Joseph T.; Upchurch, Billy T.

    1990-01-01

    A Pt/SnO2 catalyst has been developed at NASA Langley that is effective for the oxidation of CO at room temperature (1). A mechanism has been proposed to explain the effectiveness of this catalyst (2), but most of the species involved in this mechanism have not been observed under actual catalytic conditions. A number of these species are potentially detectable by Fourier Transform Infrared Spectroscopy (FTIR), e.g., HOSnO sub x, HO sub y PtO sub z, Pt-CO, and SnHCO3. Therefore a preliminary investigation was conducted to determine what might be learned about this particular catalyst by transmission FTIR. The main advantage of FTIR for this work is that the catalyst can be examined under conditions similar to the actual catalytic conditions. This can be of critical importance since some surface species may exist only when the reaction gases are present. Another advantage of the infrared approach is that since vibrations are probed, subtle chemical details may be obtained. The main disadvantage of this approach is that FTIR is not nearly as sensitive as the Ultra High Vacuum (UHV) surface analytical techniques such as Auger, Electron Spectroscopy for Chemical Analysis (ESCA), Electron Energy Loss Spectroscopy (EELS), etc. Another problem is that the assignment of the observed infrared bands may be difficult.

  3. High-pressure-low-temperature cryostat designed for use with fourier transform infrared spectrometers and time-resolved infrared spectroscopy.

    PubMed

    Calladine, James A; Love, Ashley; Fields, Peter A; Wilson, Richard G M; George, Michael W

    2014-01-01

    The design for a new high-pressure-low-temperature infrared (IR) cell for performing experiments using conventional Fourier transform infrared or fast laser-based time-resolved infrared spectroscopy, in a range of solvents, is described. The design builds upon a commercially available compressor and cold end (Polycold PCC(®) and CryoTiger(®)), which enables almost vibration-free operation, ideal for use with sensitive instrumentation. The design of our cell and cryostat allows for the study of systems at temperatures from 77 to 310 K and at pressures up to 250 bar. The CaF2 windows pass light from the mid-IR to the ultraviolet (UV), enabling a number of experiments to be performed, such as Raman, UV-visible absorption spectroscopy, and time-resolved techniques where sample excitation/probing using continuous wave or pulsed lasers is required. We demonstrate the capabilities of this cell by detailing two different applications: (i) the reactivity of a range of Group V-VII organometallic alkane complexes using time-resolved spectroscopy on the millisecond timescale and (ii) the gas-to-liquid phase transition of CO2 at low temperature, which is applicable to measurements associated with transportation issues related to carbon capture and storage.

  4. High resolution far-infrared Fourier transform spectroscopy of radicals at the AILES beamline of SOLEIL synchrotron facility.

    PubMed

    Martin-Drumel, M A; Pirali, O; Balcon, D; Bréchignac, Ph; Roy, P; Vervloet, M

    2011-11-01

    Experimental far-infrared (FIR) spectroscopy of transient species (unstable molecules, free radicals, and ions) has been limited so far in both emission and absorption (mainly by the low probability of spontaneous emission in that spectral range and the low brightness of continuum sources used for absorption measurements, respectively). Nevertheless, the FIR spectral range recently became of high astrophysical relevance thanks to several new observational platforms (HERSCHEL, ALMA...) dedicated to the study of this region suitable for the detection of the emission from cold objects of the interstellar medium. In order to complete the experimental dataset concerning transient species, three discharge experiments dedicated to the recording of high resolution FIR spectra of radicals have been developed at the Advanced Infrared Line Exploited for Spectroscopy (AILES) which extracts the bright FIR synchrotron continuum of the synchrotron facility SOLEIL. These experiments make use of a high resolution (R = 0.001 cm(-1)) Bruker IFS125 Fourier transform (FT) spectrometer. An emission setup (allowing to record spectra of radicals excited at high rotational and vibrational temperatures) and two absorption setups (exploiting the bright synchrotron source at the highest resolution available on the FT) are alternatively connected to the FT. The advantages and limitations of these techniques are discussed on the basis of the recent results obtained on OH and CH radicals. These results constitute the first FIR spectra of radicals using synchrotron radiation, and the first FIR spectrum of a C-bearing radical using FT-spectroscopy.

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

    PubMed

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

    2015-11-01

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

  6. [Determination of the carboxyl content of oxidized starch by fourier transform infrared (FTIR) spectroscopy].

    PubMed

    Ding, Long-Long; Zhang, Yan-Hua; Gu, Ji-You; Tan, Hai-Yan; Zhu, Li-Bin

    2014-02-01

    In the present study, the carboxyl content of oxidized starch was determined by FTIR spectroscopy. Standard curve was drawn in which the ordinate was carboxyl content determined by national standard method with the ratio of carbonyl absorbance to the key of C-H absorbance in FTIR spectroscopy as the abscissa. The ratio of absorbance of unknown oxidized starch tested by FTIR spectroscopy was obtained, The carboxyl content was calculated by standard curve, and then compared with the carboxyl content determined by national standard method, and the deviation is between 2% and 4%. In order to improve the accuracy of the experiment, standard sample was selected to draw standard curve to better ensure that the carboxyl content of the unknown oxidized starch is in the range of standard curve calculation limit, and deviates from the limit of standard curve. Compared with the carboxyl content determined by national standard method, testing with FTIR spectroscopy is simple, easy to operate, and of high efficiency and better accuracy. So, it is significant to forecast the carboxyl content of oxidized starch by FTIR spectroscopy.

  7. Measurement of serum immunoglobulin G in dairy cattle using Fourier-transform infrared spectroscopy: a reagent free approach.

    PubMed

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

    2014-12-01

    Simple, rapid and cost-effective methods are sought for measuring immunoglobulin G (IgG) concentrations in bovine serum, which can be applied for diagnosis of failure of transfer of passive immunity (FTPI). The aim of the present study was to investigate the potential use of Fourier-transform infrared (FTIR) spectroscopy, with partial least squares (PLS) regression, to measure IgG concentrations in bovine serum. Serum samples collected from calves and adult cows were tested in parallel by radial immunodiffusion (RID) assay and FTIR spectroscopy. The sample IgG concentrations obtained by the RID method were linked to pre-processed spectra and divided into two sets: a combined set and a test set. The combined set was used for building a calibration model, while the test set was used to assess the predictive ability of the calibration model, resulting in a root mean squared error of prediction (RMSEP) of 307.5 mg/dL. The concordance correlations between the IgG measured by RID and predicted by FTIR spectroscopy were 0.96 and 0.93 for the combined and test data sets, respectively. Analysis of the data using the Bland-Altman method did not show any evidence of systematic bias between FTIR spectroscopy and RID methods for measurement of IgG. The clinical applicability of FTIR spectroscopy for diagnosis of FTPI was evaluated using the entire data set and showed a sensitivity of 0.91 and specificity of 0.96, using RID as the reference standard. The FTIR spectroscopy method, described in the present study, demonstrates potential as a rapid and reagent-free tool for quantification of IgG in bovine serum, as an aid to diagnosis of FTPI in calves.

  8. 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...

  9. 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...

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

    PubMed

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

    2016-07-01

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

  11. Classification and identification of Rhodobryum roseum Limpr. and its adulterants based on fourier-transform infrared spectroscopy (FTIR) and chemometrics

    PubMed Central

    Shang, Zhonglin; Zhao, Jiancheng

    2017-01-01

    Fourier-transform infrared spectroscopy (FTIR) with the attenuated total reflectance technique was used to identify Rhodobryum roseum from its four adulterants. The FTIR spectra of six samples in the range from 4000 cm−1 to 600 cm−1 were obtained. The second-derivative transformation test was used to identify the small and nearby absorption peaks. A cluster analysis was performed to classify the spectra in a dendrogram based on the spectral similarity. Principal component analysis (PCA) was used to classify the species of six moss samples. A cluster analysis with PCA was used to identify different genera. However, some species of the same genus exhibited highly similar chemical components and FTIR spectra. Fourier self-deconvolution and discrete wavelet transform (DWT) were used to enhance the differences among the species with similar chemical components and FTIR spectra. Three scales were selected as the feature-extracting space in the DWT domain. The results show that FTIR spectroscopy with chemometrics is suitable for identifying Rhodobryum roseum and its adulterants. PMID:28207900

  12. 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.

  13. Liquid-liquid-solid microextraction and detection of nerve agent simulants by on-membrane Fourier transform infrared spectroscopy.

    PubMed

    Garg, Prabhat; Purohit, Ajay; Tak, Vijay K; Kumar, Ajeet; Dubey, D K

    2012-11-02

    A coupling of novel liquid-liquid-solid microextraction (LLSME) technique based on porous hydrophobic membrane and Fourier-transform infrared spectroscopy has been presented for the detection, identification and quantification of markers and simulants of nerve agents. Two isomers O,O'-dihexyl methylphosphonate (DHMP) and O,O'-dipentyl isopropylphosphonate (DPIPP) were chosen as model analytes for the study. In the present technique, organic phase was immobilised within the pores of membrane after fixing it in an assembly, which was then immersed into aqueous sample of target analytes for extraction. The analytes were directly determined on the surface of membrane by FTIR spectroscopy without elution. On comparison with solid phase microextraction (SPME), LLSME was found to be much more efficient. The method was optimised and quantitative analyses were performed using calibration curves obtained via Beer's law and employing processing of spectra obtained, via a multivariate calibration technique partial least square (PLS). Relative standard deviations (RSDs) for intraday repeatability and interday reproducibility were found to be in the range of 0.20-0.50% and 0.20-0.60%, respectively. Limit of detection (LOD) was achieved up to 15 ng mL(-1). Applicability of the method was tested with an unknown real sample obtained in an international official proficiency test (OPT).

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

    PubMed

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

    2008-02-13

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

  15. Elucidation of the thermal deterioration mechanism of bio-oil pyrolyzed from rice husk using Fourier transform infrared spectroscopy.

    PubMed

    Xu, Fang; Xu, Yu; Lu, Rui; Sheng, Guo-Ping; Yu, Han-Qing

    2011-09-14

    In this study, the rationale for exploring the thermal deterioration mechanism of the bio-oil pyrolyzed from rice husk is established. This is based on identification of the unstable intermediates in the thermal deterioration process. Fourier transform infrared (FTIR) spectroscopy was used to monitor such a thermal deterioration process of bio-oil samples in thermal treatment and/or during long-term storage at ambient temperatures of 20-30 °C. Terminal olefins, as a key intermediate, so-called "signature", were identified qualitatively by using FTIR spectroscopy. A band shift observed at 880 cm(-1), which was assigned to the C-H out-of-plane deformation vibration of terminal olefins, indicates the start-up of the bio-oil thermal deterioration. A two-step pathway was proposed to describe the thermal deterioration process of bio-oil. This study suggests that the status of bio-oil could be rapidly monitored by the FTIR method.

  16. Fourier transform and Vernier spectroscopy using an optical frequency comb at 3-54 μm

    NASA Astrophysics Data System (ADS)

    Khodabakhsh, Amir; Ramaiah-Badarla, Venkata; Rutkowski, Lucile; Johansson, Alexandra C.; Lee, Kevin F.; Jiang, Jie; Mohr, Christian; Fermann, Martin E.; Foltynowicz, Aleksandra

    2016-06-01

    We present a versatile mid-infrared frequency comb spectroscopy system based on a doubly resonant optical parametric oscillator tunable in the 3-5.4 {\\mu}m range and two detection methods, a Fourier transform spectrometer (FTS) and a Vernier spectrometer. Using the FTS with a multipass cell we measure high-precision broadband absorption spectra of CH$_4$ and NO at ~3.3 {\\mu}m and ~5.2 {\\mu}m, respectively, and of atmospheric species (CH$_4$, CO, CO$_2$ and H$_2$O) in air in the signal and idler wavelength range. The figure of merit of the system is on the order of 10$^{-8}$ cm$^{-1}$ Hz$^{-1/2}$ per spectral element, and multiline fitting yields minimum detectable concentrations of 10-20 ppb Hz$^{-1/2}$ for CH$_4$, NO and CO. For the first time in the mid-infrared, we perform continuous-filtering Vernier spectroscopy using a low finesse enhancement cavity, a grating and a single detector, and measure the absorption spectrum of CH$_4$ and H$_2$O in ambient air at ~3.3 {\\mu}m.

  17. Fourier transform and Vernier spectroscopy using an optical frequency comb at 3-5.4  μm.

    PubMed

    Khodabakhsh, Amir; Ramaiah-Badarla, Venkata; Rutkowski, Lucile; Johansson, Alexandra C; Lee, Kevin F; Jiang, Jie; Mohr, Christian; Fermann, Martin E; Foltynowicz, Aleksandra

    2016-06-01

    We present a versatile mid-infrared frequency comb spectroscopy system based on a doubly resonant optical parametric oscillator tunable in the 3-5.4 μm range and two detection methods: a Fourier transform spectrometer (FTS) and a continuous-filtering Vernier spectrometer (CF-VS). Using the FTS with a multipass cell, we measure high precision broadband absorption spectra of CH4 at 3.3 μm and NO at 5.25 μm, the latter for the first time with comb spectroscopy, and we detect atmospheric species (CH4, CO, CO2, and H2O) in air in the signal and idler ranges. Multiline fitting yields minimum detectable concentrations of 10-20  ppb Hz-1/2 for CH4, NO, and CO. For the first time in the mid-infrared, we perform CF-VS using an enhancement cavity, a grating, and a single detector, and we measure the absorption spectrum of CH4 and H2O in ambient air at ∼3.3  μm, reaching a 40 ppb concentration detection limit for CH4 in 2 ms.

  18. Reconnaissance gas measurements on the East Rift Zone of Kilauea Volcano, Hawai'i by Fourier transform infrared spectroscopy

    USGS Publications Warehouse

    McGee, Kenneth A.; Elias, Tamar; Sutton, A. Jefferson; Doukas, Michael P.; Zemek, Peter G.; Gerlach, Terrence M.

    2005-01-01

    We report the results of a set of measurements of volcanic gases on two small ground level plumes in the vicinity of Pu`u `O`o cone on the middle East Rift Zone (ERZ) of Kilauea volcano, Hawai`i on 15 June 2001 using open-path Fourier transform infrared (FTIR) spectroscopy. The work was carried out as a reconnaissance survey to assess the monitoring and research value of FTIR measurements at this volcano. Despite representing emissions of residual volatiles from lava that has undergone prior degassing, the plumes contained detectable amounts of CO2, CO, SO2, HCl, HF and SiF4. Various processes, including subsurface cooling, condensation of water in the atmospheric plume, oxidation, dissolution in water, and reactions with wall rocks at plume vents affect the abundance of these gases. Low concentrations of volcanic CO2 measured against a high ambient background are not well constrained by FTIR spectroscopy. Although there appear to be some differences between these gases and Pu`u `O`o source gases, ratios of HCl/SO2, HF/SO2 and CO/SO2 determined by FTIR measurements of these two small plumes compare reasonably well with earlier published analyses of ERZ vent samples. The measurements yielded emission rate estimates of 4, 11 and 4 t d-1

  19. Recent applications and current trends in Cultural Heritage Science using synchrotron-based Fourier transform infrared micro-spectroscopy

    NASA Astrophysics Data System (ADS)

    Cotte, Marine; Dumas, Paul; Taniguchi, Yoko; Checroun, Emilie; Walter, Philippe; Susini, Jean

    2009-09-01

    Synchrotron-based Fourier transform infrared micro-spectroscopy (SR-FTIR) is one of the emerging techniques increasingly employed for Cultural Heritage analytical science. Such a technique combines the assets of FTIR spectroscopy (namely, the identification of molecular groups in various environments: organic/inorganic, crystallized/amorphous, solid/liquid/gas), with the extra potential of chemical imaging (localization of components + easier data treatment thanks to geographical correlations) and the properties of the synchrotron source (namely, high brightness, offering high data quality even with reduced dwell time and reduced spot size). This technique can be applied to nearly all kind of materials found in museum objects, going from hard materials, like metals, to soft materials, like paper, and passing through hybrid materials such as paintings and bones. The purpose is usually the identification of complex compositions in tiny, heterogeneous samples. Recent applications are reviewed in this article, together with the fundamental aspects of the infrared synchrotron source which are leading to such improvements in analytical capabilities. A recent example from the ancient Buddhist paintings from Bamiyan is detailed. Emphasis is made on the true potential offered at such large scale facilities in combining SR-FTIR microscopy with other synchrotron-based micro-imaging techniques. To cite this article: M. Cotte et al., C. R. Physique 10 (2009).

  20. 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

  1. 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.

  2. Stopped-flow Fourier transform infrared spectroscopy of nitromethane oxidation by the diiron(IV) intermediate of methane monooxygenase.

    PubMed

    Muthusamy, Mylrajan; Ambundo, Edna A; George, Simon J; Lippard, Stephen J; Thorneley, Roger N F

    2003-09-17

    The hydroxylase component (MMOH) of soluble methane monooxygenase from Methylococcus capsulatus (Bath) was reduced to the diiron(II) form and then allowed to react with dioxygen to generate the diiron(IV) intermediate Q in the first phase of a double-mixing stopped-flow experiment. CD3NO2 was then introduced in the second phase of the experiment, which was carried out in D2O at 25 degrees C. The kinetics of the reaction of the substrate with Q were monitored by stopped-flow Fourier transform infrared spectroscopy, observing the disappearance of the asymmetric NO2 bending vibration at 1548 cm-1. The data were fit to a single-exponential function, which yielded a kobs of 0.45 +/- 0.07 s-1. This result is in quantitative agreement with a kobs of 0.39 +/- 0.01 s-1 obtained by observing the disappearance of Q by double-mixing stopped-flow optical spectroscopy at its absorption maximum of 420 nm. These results provide for the first time direct monitoring of the hydroxylation of a methane-derived substrate in the MMOH reaction pathway and demonstrate that Q decay occurs concomitantly with substrate consumption.

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

    PubMed

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

    2013-01-01

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

  4. Classification and identification of Rhodobryum roseum Limpr. and its adulterants based on fourier-transform infrared spectroscopy (FTIR) and chemometrics.

    PubMed

    Cao, Zhen; Wang, Zhenjie; Shang, Zhonglin; Zhao, Jiancheng

    2017-01-01

    Fourier-transform infrared spectroscopy (FTIR) with the attenuated total reflectance technique was used to identify Rhodobryum roseum from its four adulterants. The FTIR spectra of six samples in the range from 4000 cm-1 to 600 cm-1 were obtained. The second-derivative transformation test was used to identify the small and nearby absorption peaks. A cluster analysis was performed to classify the spectra in a dendrogram based on the spectral similarity. Principal component analysis (PCA) was used to classify the species of six moss samples. A cluster analysis with PCA was used to identify different genera. However, some species of the same genus exhibited highly similar chemical components and FTIR spectra. Fourier self-deconvolution and discrete wavelet transform (DWT) were used to enhance the differences among the species with similar chemical components and FTIR spectra. Three scales were selected as the feature-extracting space in the DWT domain. The results show that FTIR spectroscopy with chemometrics is suitable for identifying Rhodobryum roseum and its adulterants.

  5. Fourier transform infrared spectroscopy (FTIR) and multivariate analysis for identification of different vegetable oils used in biodiesel production.

    PubMed

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

    2013-03-28

    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.

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

    PubMed Central

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

    2013-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Kuptsov, Albert N.

    2000-02-01

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

  8. Atmospheric Transmission Measurements Using IR Lasers, Fourier Transform Spectroscopy, and Gas-Filter Correlation Techniques,

    DTIC Science & Technology

    2007-11-02

    J. A. DOWLING , K. M. HAUGHT, R. F. HORTON, S. T. HANLEY, J. A. CURCIO, D. H. GARCIA, AND C. O. GOTT Optical Sciences Division and W. L. AGAMBAR...Spectroscopy, and Gas-Filter Correlation Techniques Personal Author: Dowling , JA.; Haught, K.M.; Horton, R.F; et al. Corporate Author Or Publisher: Naval... Dowling , K. M. Haught, R. F. Horton, S. T. Hanley, J. A. Curcio, D. H. Garcia, and C. 0. Gott Optical Sciences Division and W. L. Agambar

  9. Probing protein-protein interaction in biomembranes using Fourier transform infrared spectroscopy.

    PubMed

    Haris, Parvez I

    2013-10-01

    The position, intensity and width of bands in infrared spectra that arise from vibrational modes within a protein can be used to probe protein secondary structure, amino acid side chain structure as well as protein dynamics and stability. FTIR spectroscopic studies on protein-protein interaction have been severely limited due to extensive overlap of peaks, from the interacting proteins. This problem is being addressed by combining data processing and acquisition techniques (difference spectroscopy and two-dimensional spectroscopy) with judicious modifications in the protein primary structure through molecular biological and chemical methods. These include the ability to modify amino acids (site-directed mutagenesis; chemical synthesis) and produce isotopically labelled proteins and peptides. Whilst great progress is being made towards overcoming the congestion of overlapping peaks, the slow progress in the assignment of bands continues to be a major hindrance in the use of infrared spectroscopy for obtaining highly accurate and precise information on protein structure. This review discusses some of these problems and presents examples of infrared studies on protein-protein interaction in biomembrane systems. This article is part of a Special Issue entitled: FTIR in membrane proteins and peptide studies.

  10. Molecular typing of Cryptococcus neoformans by PCR fingerprinting, in comparison with serotyping and Fourier transform infrared-spectroscopy-based phenotyping.

    PubMed

    Lemmer, K; Naumann, D; Raddatz, B; Tintelnot, K

    2004-04-01

    Molecular typing by PCR fingerprinting using the single primer (GACA)4 was performed with 110 isolates of Cryptococcus neoformans. Seventy clinical isolates of C. neoformans var. neoformans from Germany (n = 52) and Africa (n = 18) were included. Of these, serotype A (C. neoformans var. grubii) accounted for 47 isolates, serotype D for 12 and serotype AD for 11. Fourier transform infrared (FT-IR) spectroscopy was evaluated for its discriminatory power in phenotyping. Molecular types, defined by different PCR fingerprinting patterns, were compared to serotypes, and both sets of results were compared with the results of analysis by FT-IR spectroscopy. PCR fingerprinting revealed genotypic diversity within each serotype; it showed three different genotypes (designated VNA1-VNA3) within serotype A, two within serotype D (VND1 and VND2), and three within serotype AD (VNAD1-VNAD3). The nomenclature of molecular types within C. n. var. neoformans, as seen in publications to date, is not uniform. In this study, the name assigned to each genotype was based on the 98.6% concordance of genotypes with serotypes, a correspondence that facilitates interlaboratory comparison. This nomenclature is tentatively recommended as a standard. FT-IR spectroscopy combined with hierarchical cluster analysis successfully distinguished C n. var. neoformans from C. n. var. gattii. For C. n. var. neoformans, FT-IR confirmed three distinct genotypes within serotype A and was able to distinguish isolates derived from particular patients as well as isolates differing at the sub-genotype level. Within C. n. var. gattii, the serotypes B and C did not correlate with the four genotypes VGI-VGIV. However, these serotypes could clearly be separated by FT-IR spectroscopy. The molecular profiles were reproducible, and were more stable and more discriminating than serotyping. In connection with a standardized nomenclature, PCR fingerprinting can be a beneficial tool for global epidemiological studies. FT

  11. Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP.

    PubMed

    Vitale, Valerio; Dziedzic, Jacek; Dubois, Simon M-M; Fangohr, Hans; Skylaris, Chris-Kriton

    2015-07-14

    Density functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFT-MD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in the understanding and assignment of experimental peaks and bands at finite temperature, particularly in the case of floppy molecules. Linear-scaling DFT methods can be used to study large and complex systems, such as peptides, DNA strands, amorphous solids, and molecules in solution. Here, we present the implementation of DFT-MD IR spectroscopy in the ONETEP linear-scaling code. In addition, two methods for partitioning the dipole moment within the ONETEP framework are presented. Dipole moment partitioning allows us to compute spectra of molecules in solution, which fully include the effects of the solvent, while at the same time removing the solvent contribution from the spectra.

  12. Analysis of lard in meatball broth using Fourier transform infrared spectroscopy and chemometrics.

    PubMed

    Kurniawati, Endah; Rohman, Abdul; Triyana, Kuwat

    2014-01-01

    Meatball is one of the favorite foods in Indonesia. For the economic reason (due to the price difference), the substitution of beef meat with pork can occur. In this study, FTIR spectroscopy in combination with chemometrics of partial least square (PLS) and principal component analysis (PCA) was used for analysis of pork fat (lard) in meatball broth. Lard in meatball broth was quantitatively determined at wavenumber region of 1018-1284 cm(-1). The coefficient of determination (R(2)) and root mean square error of calibration (RMSEC) values obtained were 0.9975 and 1.34% (v/v), respectively. Furthermore, the classification of lard and beef fat in meatball broth as well as in commercial samples was performed at wavenumber region of 1200-1000 cm(-1). The results showed that FTIR spectroscopy coupled with chemometrics can be used for quantitative analysis and classification of lard in meatball broth for Halal verification studies. The developed method is simple in operation, rapid and not involving extensive sample preparation.

  13. Applications of remote fiber optic spectroscopy using infrared fibers and Fourier transform infrared (FTIR) spectroscopy to environmental monitoring

    NASA Astrophysics Data System (ADS)

    Druy, Mark A.; Glatkowski, Paul J.; Bolduc, Roy A.; Stevenson, William A.; Thomas, Thomas C.

    1994-10-01

    This manuscript summarizes the effort to demonstrate the feasibility of developing a field-portable Fourier Transform Infrared (FTIR) instrument that can perform a quick and accurate chemical analysis of unknown waste materials at Air Force bases without removing a sample for analysis. We report that devices containing a tapered infrared fiber optic sensor can remotely detect and quantify the range of liquid hazardous waste typically found at Air Force bases. Partial Least Squares (PLS) calibration equations were formulated and shown to accurately predict the concentration of components in a mixture with an error or +/- 0.05% volume.

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

    PubMed

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

    2013-12-01

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

  15. [Analysis of Spirulina powder by Fourier transform infrared spectroscopy and calculation of protein content].

    PubMed

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

    2013-04-01

    Spirulina, Spirulina powder and dextrin standard were analyzed and identified by Infrared (IR) spectroscopy. The main components, protein (1 657 and 1 537 cm(-1)) and carbohydrate (1 069 and 1054 cm(-1)), had distinct fingerprint characteristics of IR spectra. By comparing the IR spectra of Spirulina, Spirulina powder and dextrin standard, the dominant nutrition in Spirulina powder was identified as protein and carbohydrate. The dominant accessory added in Spirulina powder was dextrin. Comparing the IR spectra of Spirulina powder from 28 different factories and figuring out the correlation provides the information about the amount of accessory. A standard curve of the ratio of absorption peak intensities to protein content was constructed to accurately determine the amount of protein in Spirulina powder.

  16. Characterization of the surfaces of platinum/tin oxide based catalysts by Fourier transform spectroscopy (FTIR)

    NASA Technical Reports Server (NTRS)

    Keiser, Joseph T.

    1989-01-01

    The Laser Atmospheric Wind Sounder (LAWS) Program has as one of its goals the development of a satellite based carbon dioxide laser for making wind velocity measurements. The specifications for this laser include the requirement that the laser operate at a repetition rate of 10 Hertz continuously for three years. Earth-based carbon dioxide lasers can operate for only a short time on a single charge of gas because the lasing action causes the CO2 to break down into CO and O2. Therefore, earth-based CO2 lasers are generally operated in a flow through mode in which the spent gas is continually exhausted and fresh gas is continually added. For a satellite based system, however, a recirculation system is desired because it is not practical to send up extra tanks of CO2. A catalyst which could enable a recirculating CO2 laser to function continuously for three years needs to be developed. In the development of a catalyst system there are many variables. Obviously, not all possible formulations can be tested for three years, therefore, an accurate model which is based on the reaction mechanism is needed. The construction of a multistep reaction mechanism is similar to the construction of a jigsaw puzzle. Different techniques each supply a piece of the puzzle and the researcher must put the pieces together. Transmission infrared spectroscopy was shown to be very useful in supplying some of the information needed to elucidate reaction mechanisms. The purpose was to see what kind of information might be obtained about the NASA catalyst using infrared absorption spectroscopy. Approximately 200 infrared spectra of the prototype Pt/tin oxide catalyst and its precursor components are observed under a variety of different conditions. The most significant observations are summarized.

  17. Nitrogen Molecule-Dimethyl Sulfide Complex Investigated by Fourier Transform Microwave Spectroscopy and AB Initio Calculation

    NASA Astrophysics Data System (ADS)

    Kawashima, Yoshiyuki; Iwano, Sakae; Hirota, Eizi

    2016-06-01

    This paper presents an extension of the preceding talk on the FTMW spectroscopy of N_2-ES (ethylene sulfide), namely the results on N_2-DMS (dimethyl sulfide). We have previously investigated two N_2 complexes: N_2-DME (dimethyl ether), for which we reported a prelimanary result, and N_2-EO (ethylene oxide). We have observed the ground-state rotational spectrum of the N_2-DMS complex, i.e. c-type transitions in the frequency region from 5 to 24 GHz, which we assigned to the normal, 15N_2-DMS, and 15NN-DMS species of the N_2-DMS. We have found both the ortho and para states for the 14N_2-DMS and 15N_2-DMS species. In the case of the 15N_2-DMS, some transitions with Ka = 2 and 3 were observed slightly split by the internal rotation of the two methyl tops of the DMS. The observed spectra of the 15N_2-DMS were analyzed by using the XIAM program. In the case of the para state of the 15N_2-DMS, three rotational and five centrifugal distortion constants with the V3 barrier to the methyl group internal rotation, whereas, in the case of the ortho state of the 15N_2-DMS, two more centrifugal distortion constants, ΦJK and ΦKJ, were needed to reproduce the observed spectra. For the N_2-DMS complex, we concluded that the N_2 moiety was located in a plane perpendicular to the C-S-C plane and bisecting the CSC angle of the DMS. We have carried out ab initio molecular orbital calculations at the level of MP2 with basis sets 6-311++G(d, p), aug-cc-pVDZ, and aug-cc-pVTZ, to complement the information on the intracomplex motions obtained from the observed rotational spectra. We have applied a natural bond orbital (NBO) analysis to the N_2-DMS and N_2-ES to calculate the stabilization energy CT (=Δ Eσσ*), which was closely correlated with the binding energy EB, as found for other related complexes. Y. Kawashima, Y. Tatamitani, Y. Morita, and E. Hirota, 61st International Symposium on Molecular Spectroscopy, TE10 (2006) Y. Kawashima and E. Hirota, J. Phys. Chem. A 2013 117, 13855

  18. Fourier transform infrared spectroscopy indicates a major conformational rearrangement in the activation of rhodopsin.

    PubMed Central

    Garcia-Quintana, D; Francesch, A; Garriga, P; de Lera, A R; Padrós, E; Manyosa, J

    1995-01-01

    The study of the structural differences between rhodopsin and its active form (metarhodopsin II) has been carried out by means of deconvolution analysis of infrared spectra. Deconvolution techniques allow the direct identification of the spectral changes that have occurred, which results in a significantly different view of the conformational changes occurring after activation of the receptor as compared with previous difference spectroscopy analysis. Thus, a number of changes in the bands assigned to solvent-exposed domains of the receptor are detected, indicating significant decreases in extended (beta) sequences and in reverse turns, and increases in irregular/aperiodic sequences and in helices with a non-alpha geometry, whereas there is no decrease in alpha-helices. In addition to secondary structure conversions, qualitative alterations within a given secondary structure type are detected. These are seen to occur in both reverse turns and helices. The nature of this spectral change is of great importance, since a clear alteration in the helices bundle core is detected. All these changes indicate that the rhodopsin --> metarhodopsin II transition involves not a minor but a major conformational rearrangement, reconciling the infrared data with the energetics of the activation process. PMID:8519961

  19. Study of Kerogen Maturity using Transmission Fourier Transform Infrared Spectroscopy (FTIR)

    NASA Astrophysics Data System (ADS)

    Dang, S. T.

    2014-12-01

    Maturity of kerogen in shale governs the productivity and generation hydrocarbon type. There are generally two accepted methods to measure kerogen maturity; one is the measurement of vitrinite reflectance, %Ro, and another is the measurement of Tmax through pyrolysis. However, each of these techniques has its own limits; vitrinite reflectance measurement cannot be applied to marine shale and pre-Silurian shales, which lack plant materials. Furthermore, %Ro, requires the isolation and identification of vitrinite macerals and statistical measurements of at least 50 macerals. Tmax measurement is questionable for mature and post-mature samples. In addition, there are questions involving the effects of solvents on Tmax determinations. Fourier Transmission Infrared Spectroscopy, FTIR, can be applied for both qualitative and quantitative assessment on organics maturity in shale. The technique does not require separating organic matter or identifying macerals. A CH2/CH3 index, RCH, calculated from FTIR spectra is more objective than other measurements. The index increases with maturity (both natural maturation and synthetic maturation through hydrous and dry pyrolysis). The new maturity index RCH can be calibrated to vitrinite reflectance which allows the definition of the following values for levels of maturity: 1) immature—RCH > 1.6±0.2; 2) oil window-- 1.6±0.2 < RCH > 1.3±0.3; 3) wet gas window--1.3±0.3 < RCH> 1.13±0.05; and 4) dry gas window RCH < 1.13±0.05.

  20. [Discrimination of polysaccharides from Angelica sinensis and its different processed products based on Fourier transform infrared spectroscopy].

    PubMed

    Ji, Peng; Wei, Yan-Ming; Hua, Yong-Li; Zhang, Wen-quan

    2014-05-01

    A new rapid and nondestructive method for identifying polysaccharides from Angelica sinensis and its different processed products was developed, and this method was based on Fourier transform infrared spectroscopy (FTIR). In the clinic of traditional Chinese medicine, unprocessed Angelica sinensis(UAS) is of ten used after processed, the common processed products are Angelica sinensis parched with wine(WAS), Angelica sinensis parched with soil(SAS), Angelica sinensis parched with oil(OAS) and Charred Angelica sinensis(CAS). In order to use polysaccharides from Angelica sinensis and its processed products effectively and reasonably in clinic, it is very necessary to identify them. FTIR of polysaccharides from Angelica sinensis and its different processed products was determined, and then it was decomposed by discrete wavelet transform (DWT). The high frequency information in scale 2, 3 and 4 was selected as feature information, from which the each wavelet entropy was extracted as characteristic value. BP neural network was trained with these characteristic values. The trained BP neural network was used to identify polysaccharides from Angelica sinensis and its different processed products. According to 30 prediction samples, the correct rate for recognition was 93. 3%, which indicates that: it has better feasibility to identify polysaccharides from Angelica sinensis and its different processed products by this method, which is based on FTIR, discrete wavelet transform and BP neural network

  1. Comparative Fourier transform infrared spectroscopy study of cold-, pressure-, and heat-induced unfolding and aggregation of myoglobin.

    PubMed

    Meersman, Filip; Smeller, László; Heremans, Karel

    2002-05-01

    We studied the cold unfolding of myoglobin with Fourier transform infrared spectroscopy and compared it with pressure and heat unfolding. Because protein aggregation is a phenomenon with medical as well as biotechnological implications, we were interested in both the structural changes as well as the aggregation behavior of the respective unfolded states. The cold- and pressure-induced unfolding both yield a partially unfolded state characterized by a persistent amount of secondary structure, in which a stable core of G and H helices is preserved. In this respect the cold- and pressure-unfolded states show a resemblance with an early folding intermediate of myoglobin. In contrast, the heat unfolding results in the formation of the infrared bands typical of intermolecular antiparallel beta-sheet aggregation. This implies a transformation of alpha-helix into intermolecular beta-sheet. H/2H-exchange data suggest that the helices are first unfolded and then form intermolecular beta-sheets. The pressure and cold unfolded states do not give rise to the intermolecular aggregation bands that are typical for the infrared spectra of many heat-unfolded proteins. This suggests that the pathways of the cold and pressure unfolding are substantially different from that of the heat unfolding. After return to ambient conditions the cold- or pressure-treated proteins adopt a partially refolded conformation. This aggregates at a lower temperature (32 degrees C) than the native state (74 degrees C).

  2. Fourier transform infrared spectroscopy combined with chemometrics for discrimination of Curcuma longa, Curcuma xanthorrhiza and Zingiber cassumunar

    NASA Astrophysics Data System (ADS)

    Rohaeti, Eti; Rafi, Mohamad; Syafitri, Utami Dyah; Heryanto, Rudi

    2015-02-01

    Turmeric (Curcuma longa), java turmeric (Curcuma xanthorrhiza) and cassumunar ginger (Zingiber cassumunar) are widely used in traditional Indonesian medicines (jamu). They have similar color for their rhizome and possess some similar uses, so it is possible to substitute one for the other. The identification and discrimination of these closely-related plants is a crucial task to ensure the quality of the raw materials. Therefore, an analytical method which is rapid, simple and accurate for discriminating these species using Fourier transform infrared spectroscopy (FTIR) combined with some chemometrics methods was developed. FTIR spectra were acquired in the mid-IR region (4000-400 cm-1). Standard normal variate, first and second order derivative spectra were compared for the spectral data. Principal component analysis (PCA) and canonical variate analysis (CVA) were used for the classification of the three species. Samples could be discriminated by visual analysis of the FTIR spectra by using their marker bands. Discrimination of the three species was also possible through the combination of the pre-processed FTIR spectra with PCA and CVA, in which CVA gave clearer discrimination. Subsequently, the developed method could be used for the identification and discrimination of the three closely-related plant species.

  3. 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.

  4. Application of Fourier transform infrared spectroscopy to silica diagenesis: The opal-A to opal-CT transformation

    SciTech Connect

    Rice, S.B.; Freund, H.; Huang, W.L.; Clouse, J.A.; Isaacs, C.M.

    1995-10-02

    An important goal in silica diagenesis research is to understand the kinetics of opal transformation from noncrystalline opal-A to the disordered silica polymorph opal-CT. Because the conventional technique for monitoring the transformation, powder X-ray diffraction (XRD), is applicable only to phases with long-range order, the authors used Fourier transform infrared spectroscopy (FTIR) to monitor the transformation. They applied this technique, combined with XRD and TEM, to experimental run products and natural opals from the Monterey Formation and from siliceous deposits in the western Pacific Ocean. Using a ratio of two infrared absorption intensities ({omega} = I{sub 472 cm{sup {minus}1}}/I{sub 500 cm{sup {minus}1}}), the relative proportions of opal-A and opal-CT can be determined. The progress of the transformation is marked by changes in slope of {omega} vs. depth or time when a sufficient stratigraphic profile is available. There are three stages in the opal-A to opal-CT reaction: (1) opal-A dissolution; (2) opal-CT precipitation, whose end point is marked by completion of opal-A dissolution; and (3) opal-CT ordering, during which tridymite stacking is eliminated in favor of crystobalite stacking.

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

    PubMed

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

    2017-03-21

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

  6. Separation and determination of estrogen in the water environment by high performance liquid chromatography-fourier transform infrared spectroscopy

    PubMed Central

    Zheng, Bei; Li, Wentao; Li, Hongyan; Liu, Lin; Lei, Pei; Ge, Xiaopeng; Yu, Zhiyong; Zhou, Yiqi

    2016-01-01

    The components for connecting high-performance liquid chromatography (HPLC) with Fourier-transform infrared spectroscopy (FTIR) were investigated to determine estrogen in the water environment, including heating for atomization, solvent removal, sample deposition, drive control, spectrum collection, chip swap, cleaning and drying. Results showed that when the atomization temperature was increased to 388 K, the interference of mobile phase components (methanol, H2O, acetonitrile, and NaH2PO4) were completely removed in the IR measurement of estrogen, with 0.999 of similarity between IR spectra obtained after separation and corresponding to the standard IR spectra. In experiments with varying HPLC injection volumes, high similarity for IR spectra was obtained at 20 ul injection volume at 0.01 mg/L BPA while a useful IR spectrum for 10 ng/L BPA was obtained at 80 ul injection volume. In addition, estrogen concentrations in the natural water samples were calculated semi-quantitatively from the peak intensities of IR spectrum in the mid-infrared region. PMID:27577974

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

    NASA Astrophysics Data System (ADS)

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

    2017-02-01

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

  8. Separation and determination of estrogen in the water environment by high performance liquid chromatography-fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Zheng, Bei; Li, Wentao; Li, Hongyan; Liu, Lin; Lei, Pei; Ge, Xiaopeng; Yu, Zhiyong; Zhou, Yiqi

    2016-08-01

    The components for connecting high-performance liquid chromatography (HPLC) with Fourier-transform infrared spectroscopy (FTIR) were investigated to determine estrogen in the water environment, including heating for atomization, solvent removal, sample deposition, drive control, spectrum collection, chip swap, cleaning and drying. Results showed that when the atomization temperature was increased to 388 K, the interference of mobile phase components (methanol, H2O, acetonitrile, and NaH2PO4) were completely removed in the IR measurement of estrogen, with 0.999 of similarity between IR spectra obtained after separation and corresponding to the standard IR spectra. In experiments with varying HPLC injection volumes, high similarity for IR spectra was obtained at 20 ul injection volume at 0.01 mg/L BPA while a useful IR spectrum for 10 ng/L BPA was obtained at 80 ul injection volume. In addition, estrogen concentrations in the natural water samples were calculated semi-quantitatively from the peak intensities of IR spectrum in the mid-infrared region.

  9. Nondestructive discrimination of ivories and prediction of their specific gravity by Fourier-transform Raman spectroscopy and chemometrics.

    PubMed

    Shimoyama, Masahiko; Ninomiya, Toshio; Ozaki, Yukihiro

    2003-07-01

    Fourier-transform (FF) Raman spectroscopy and chemometrics were used for nondestructive analysis of ivories. The discrimination of five kinds of ivories, two subspecies of African elephant, mammoth, hippopotamus, and sperm whale, was investigated, and a calibration model for predicting their specific gravity was developed. FT-Raman spectra were measured in situ for them and chemometrics analyses were carried out for the 3050-350 cm(-1) region. The five kinds of ivories were clearly discriminated from each other on the scores plots of two or three principal components (PCs) obtained by principal component analysis (PCA). The loadings plot for PC 1 shows that the discrimination relies on the content ratio of organic collagenous protein and inorganic hydroxyapatite of ivories. The loadings plot for PC 2 shows that bands due to the CH3 and CH2 stretching modes of the protein also play a role in the discrimination. Using partial least squares regression (PLSR), we developed a calibration model that predicts the specific gravity of the ivories from the FT-Raman spectra. The correlation coefficient and root mean square error of cross validation (RMSECV) of this model were 0.980 and 0.024, respectively.

  10. Automated acid and base number determination of mineral-based lubricants by fourier transform infrared spectroscopy: commercial laboratory evaluation.

    PubMed

    Winterfield, Craig; van de Voort, F R

    2014-12-01

    The Fluid Life Corporation assessed and implemented Fourier transform infrared spectroscopy (FTIR)-based methods using American Society for Testing and Materials (ASTM)-like stoichiometric reactions for determination of acid and base number for in-service mineral-based oils. The basic protocols, quality control procedures, calibration, validation, and performance of these new quantitative methods are assessed. ASTM correspondence is attained using a mixed-mode calibration, using primary reference standards to anchor the calibration, supplemented by representative sample lubricants analyzed by ASTM procedures. A partial least squares calibration is devised by combining primary acid/base reference standards and representative samples, focusing on the main spectral stoichiometric response with chemometrics assisting in accounting for matrix variability. FTIR(AN/BN) methodology is precise, accurate, and free of most interference that affects ASTM D664 and D4739 results. Extensive side-by-side operational runs produced normally distributed differences with mean differences close to zero and standard deviations of 0.18 and 0.26 mg KOH/g, respectively. Statistically, the FTIR methods are a direct match to the ASTM methods, with superior performance in terms of analytical throughput, preparation time, and solvent use. FTIR(AN/BN) analysis is a viable, significant advance for in-service lubricant analysis, providing an economic means of trending samples instead of tedious and expensive conventional ASTM(AN/BN) procedures.

  11. Remote skin tissue diagnostics in vivo by fiber optic evanescent wave Fourier transform infrared (FEW-FTIR) spectroscopy

    NASA Astrophysics Data System (ADS)

    Afanasyeva, Natalia I.; Kolyakov, Sergei F.; Butvina, Leonid N.

    1998-04-01

    The new method of fiber-optical evanescent wave Fourier transform IR (FEW-FTIR) spectroscopy has been applied to the diagnostics of normal tissue, as well as precancerous and cancerous conditions. The FEW-FTIR technique is nondestructive and sensitive to changes of vibrational spectra in the IR region, without heating and damaging human and animal skin tissue. Therefore this method and technique is an ideal diagnostic tool for tumor and cancer characterization at an early stage of development on a molecular level. The application of fiber optic technology in the middle IR region is relatively inexpensive and can be adapted easily to any commercially available tabletop FTIR spectrometers. This method of diagnostics is fast, remote, and can be applied to many fields Noninvasive medical diagnostics of skin cancer and other skin diseases in vivo, ex vivo, and in vitro allow for the development convenient, remote clinical applications in dermatology and related fields. The spectral variations from normal to pathological skin tissue and environmental influence on skin have been measured and assigned in the regions of 850-4000 cm-1. The lipid structure changes are discussed. We are able to develop the spectral histopathology as a fast and informative tool of analysis.

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

    PubMed Central

    Li, Xiaoli; Xu, Kaiwen; Zhang, Yuying; Sun, Chanjun; He, Yong

    2017-01-01

    The potential of Fourier transform infrared (FT-IR) transmission spectroscopy for determination of lead chrome green in green tea was investigated based on chemometric methods. Firstly, the qualitative analysis of lead chrome green in tea was performed based on partial least squares discriminant analysis (PLS-DA), and the correct rate of classification was 100%. And then, a hybrid method of interval partial least squares (iPLS) regression and successive projections algorithm (SPA) was proposed to select characteristic wavenumbers for the quantitative analysis of lead chrome green in green tea, and 19 wavenumbers were obtained finally. Among these wavenumbers, 1384 (C = C), 1456, 1438, 1419(C = N), and 1506 (CNH) cm-1 were the characteristic wavenumbers of lead chrome green. Then, these 19 wavenumbers were used to build determination models. The best model was achieved by least squares support vector machine (LS-SVM)algorithm with high coefficient of determination and low root-mean square error of prediction set (R2p = 0.864 and RMSEP = 0.291). All these results indicated the feasibility of IR spectra for detecting lead chrome green in green tea. PMID:28068348

  13. A quantitative method to detect explosives and other selected semivolatiles in soil samples by Fourier transform infrared spectroscopy

    SciTech Connect

    Clapper-Gowdy, M.; Demirgian, J.; Lang, K.; Robaittaille, G.

    1992-09-01

    The current methods for hazardous waste site characterization are time consuming, cumbersome, and expensive. Typically, characterization requires a preliminary site assessment and subsequent sampling of potentially contaminated soils and waters. The samples are sent to laboratories for analysis using EPA-certified methods. It is often necessary to repeat the entire sampling-analysis cycle to characterize a site completely and accurately. For these reasons, new methods of site assessment and characterization are continually being researched. TWs paper describes a Fourier transform infrared (FTIR) spectroscopy method that rapidly screens soil samples from potentially hazardous waste sites. Analysis of a soil sample by FTIR takes approximately 10 minutes. The method has been developed to identify and quantify explosives in the field and is directly applicable to selected volatile organics, semivolatile organics, and pesticides. The soil samples are desorbed in a CDS 122 thermal desorption unit under vacuum into a variable pathlength, long-path cell heated to 180{degrees}C. The spectral data, 128 co-added scans at I cm{sup {minus}l} resolution, are collected and stored using a Nicolet 60SX FTIR spectrometer. Classical least squares (CLS) analysis has been used to obtain quantitative results.

  14. A quantitative method to detect explosives and other selected semivolatiles in soil samples by Fourier transform infrared spectroscopy

    SciTech Connect

    Clapper-Gowdy, M.; Demirgian, J. ); Lang, K.; Robaittaille, G. )

    1992-01-01

    The current methods for hazardous waste site characterization are time consuming, cumbersome, and expensive. Typically, characterization requires a preliminary site assessment and subsequent sampling of potentially contaminated soils and waters. The samples are sent to laboratories for analysis using EPA-certified methods. It is often necessary to repeat the entire sampling-analysis cycle to characterize a site completely and accurately. For these reasons, new methods of site assessment and characterization are continually being researched. TWs paper describes a Fourier transform infrared (FTIR) spectroscopy method that rapidly screens soil samples from potentially hazardous waste sites. Analysis of a soil sample by FTIR takes approximately 10 minutes. The method has been developed to identify and quantify explosives in the field and is directly applicable to selected volatile organics, semivolatile organics, and pesticides. The soil samples are desorbed in a CDS 122 thermal desorption unit under vacuum into a variable pathlength, long-path cell heated to 180{degrees}C. The spectral data, 128 co-added scans at I cm{sup {minus}l} resolution, are collected and stored using a Nicolet 60SX FTIR spectrometer. Classical least squares (CLS) analysis has been used to obtain quantitative results.

  15. Fourier Transform-Plasmon Waveguide Spectroscopy: A Nondestructive Multifrequency Method for Simultaneously Determining Polymer Thickness and Apparent Index of Refraction

    SciTech Connect

    Bobbitt, Jonathan M; Weibel, Stephen C; Elshobaki, Moneim; Chaudhary, Sumit; Smith, Emily A

    2014-12-16

    Fourier transform (FT)-plasmon waveguide resonance (PWR) spectroscopy measures light reflectivity at a waveguide interface as the incident frequency and angle are scanned. Under conditions of total internal reflection, the reflected light intensity is attenuated when the incident frequency and angle satisfy conditions for exciting surface plasmon modes in the metal as well as guided modes within the waveguide. Expanding upon the concept of two-frequency surface plasmon resonance developed by Peterlinz and Georgiadis [ Opt. Commun. 1996, 130, 260], the apparent index of refraction and the thickness of a waveguide can be measured precisely and simultaneously by FT-PWR with an average percent relative error of 0.4%. Measuring reflectivity for a range of frequencies extends the analysis to a wide variety of sample compositions and thicknesses since frequencies with the maximum attenuation can be selected to optimize the analysis. Additionally, the ability to measure reflectivity curves with both p- and s-polarized light provides anisotropic indices of refraction. FT-PWR is demonstrated using polystyrene waveguides of varying thickness, and the validity of FT-PWR measurements are verified by comparing the results to data from profilometry and atomic force microscopy (AFM).

  16. High Explosives Mixtures Detection Using Fiber Optics Coupled: Grazing Angle Probe/Fourier Transform Reflection Absorption Infrared Spectroscopy

    NASA Astrophysics Data System (ADS)

    Primera-Pedrozo, Oliva M.; Soto-Feliciano, Yadira M.; Pacheco-Londoño, Leonardo C.; Hernández-Rivera, Samuel P.

    2008-12-01

    Fourier Transform Infrared Spectroscopy operating in Reflection-Absorption mode has been demonstrated as a potential spectroscopic technique to develop new methodologies for detection of chemicals deposited on metallic surfaces. Mid-IR transmitting optical fiber bundle coupled to an external Grazing Angle Probe and an MCT detector together with a bench Michelson interferometer have been used to develop a highly sensitive and selective methodology for detecting traces of organic compounds on metal surfaces. The methodology is remote sensed, in situ and can detect surface loading concentrations of nanograms/cm2 of most target compounds. It is an environmentally friendly, solvent free technique that does not require sample preparation. In this work, the ever-important task of high explosives detection, present as traces of neat crystalline forms and in lab-made mixtures, equivalent to the important explosive formulation Pentolite, has been addressed. The sample set consisted of TNT, PETN (both pure samples) and the formulation based on them: Pentolite, present in various loading concentrations. The spectral data collected was subjected to a number of statistical pre-treatments, including first derivative and normalization transformations to make the data more suitable for the analysis. Principal Components Analysis combined with Linear Discriminant Analysis allowed the classification and discrimination of the target analytes contained in the sample set. Loading concentrations as 220 ng/cm2 were detected for each explosive in neat form and the in the simulated mixture of Pentolite.

  17. Use of fourier transform infrared spectroscopy to follow the heterocumulene aided thermal dehydration of phthalic and naphthalic acids.

    PubMed

    Rigout, Muriel L A; Lewis, David M

    2006-12-01

    Fourier transform infrared (FT-IR) spectroscopy has been successfully employed to follow the formation of phthalic anhydride and 1,8-naphthalic anhydride on heating their corresponding acids. The effects of three heterocumulenes, cyanamide, dicyandiamide, and sodium cyanate, on the temperature of formation of the anhydrides were also investigated using this method. It was found that the carbodiimides cyanamide and dicyandiamide dramatically lowered the temperature at which thermal dehydration of the acid led to anhydride formation. It was noted that cyanamide had a stronger catalytic effect than dicyandiamide, presumably due to the electron-withdrawing effect of the amidine group. Sodium cyanate was also found to promote the thermal dehydration of the acids to form the corresponding anhydrides. Under more severe conditions, phthalic acid anhydride formed is seen to react further, leading to the formation of phthalimide. The discrepancy between the products obtained with cyanamide and sodium cyanate leads to the conclusion that, unlike earlier claims, imide formation is not due to the reaction of the anhydride with the urea formed but with sodium cyanate itself. However, only the phthalic anhydride five-membered ring system is sufficiently reactive towards the CNO- nucleophile to form the imide; the six-membered 1,8-naphthalic anhydride system does not react in this way.

  18. Feasibility study on chemometric discrimination of roasted Arabica coffees by solvent extraction and Fourier transform infrared spectroscopy.

    PubMed

    Wang, Niya; Fu, Yucheng; Lim, Loong-Tak

    2011-04-13

    In this feasibility study, Fourier transform infrared (FTIR) spectroscopy and chemometric analysis were adopted to discriminate coffees from different geographical origins and of different roasting degrees. Roasted coffee grounds were extracted using two methods: (1) solvent alone (dichloromethane, ethyl acetate, hexane, acetone, ethanol, or acetic acid) and (2) coextraction using a mixture of equal volume of the solvent and water. Experiment results showed that the coextraction method resulted in cleaner extract and provided a greater amount of spectral information, which was important for sample discrimination. Principal component analysis of infrared spectra of ethyl acetate extracts for dark and medium roast coffees showed separated clusters according to their geographical origins and roast degrees. Classification models based on soft independent modeling of class analogy analysis were used to classify different coffee samples. Coffees from four different countries, which were roasted to dark, were 100% correctly classified when ethyl acetate was used as a solvent. The FTIR-chemometric technique developed here may serve as a rapid tool for discriminating geographical origin of roasted coffees. Future studies involving green coffee beans and the use of larger sample size are needed to further validate the robustness of this technique.

  19. Direct determination of rosmarinic acid in Lamiaceae herbs using diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and chemometrics.

    PubMed

    Saltas, Dimitrios; Pappas, Christos S; Daferera, Dimitra; Tarantilis, Petros A; Polissiou, Moschos G

    2013-04-03

    For the determination of rosmarinic acid (RA) directly in pulverized plant material, a method is developed using diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) without any physicochemical pretreatment of samples. The RA content of 11 samples of eight different Lamiaceae herbs, as determined by high performance liquid chromatography (HPLC), varied between 86 ± 1 mg/g (in lemon balm) and 12.0 ± 0.8 mg/g (in hyssop) of dried plant material. The 11 samples and 50 other additional samples, which were prepared by mixing initial samples with KBr, were measured using DRIFTS. The second derivative of the spectral region 1344-806 cm(-1) was used and the corresponding data were analyzed using partial least squares (PLS) regression. The correlation between infrared spectral analysis and HPLC measurements shows that the DRIFTS method is sufficiently accurate, simple, and rapid. The RA content of the 11 Lamiaceae samples determined by DRIFTS ranged from 81 ± 4 mg/g (in lemon balm) to 12 ± 3 mg/g (in hyssop) of dried plant material.

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

    PubMed

    Li, Xiaoli; Xu, Kaiwen; Zhang, Yuying; Sun, Chanjun; He, Yong

    2017-01-01

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

  1. Fiber-optic Fourier transform infrared spectroscopy for remote label-free sensing of medical device surface contamination

    NASA Astrophysics Data System (ADS)

    Hassan, Moinuddin; Tan, Xin; Welle, Elissa; Ilev, Ilko

    2013-05-01

    As a potential major source of biochemical contamination, medical device surfaces are of critical safety concerns in the clinical practice and public health. The development of innovative sensing methods for accurate and real-time detection of medical device surface contamination is essential to protect patients from high risk infection. In this paper, we demonstrate an alternative fiber-optic Fourier Transform Infrared (FTIR) spectroscopy based sensing approach for remote, non-contact, and label-free detection of biochemical contaminants in the mid-infrared (mid-IR) region. The sensing probe is designed using mid-IR hollow fibers and FTIR measurements are carried out in reflection mode. Bovine Serum Albumin (BSA) and bacterial endotoxin of different concentrations under thoroughly dry condition are used to evaluate the detection sensitivity. The devised system can identify ≤0.0025% (≤4 × 1011 molecules) BSA and 0.5% (0.5 EU/ml) endotoxin concentration. The developed sensing approach may be applied to detect various pathogens that pose public health threats.

  2. Fourier transform-plasmon waveguide spectroscopy: a nondestructive multifrequency method for simultaneously determining polymer thickness and apparent index of refraction.

    PubMed

    Bobbitt, Jonathan M; Weibel, Stephen C; Elshobaki, Moneim; Chaudhary, Sumit; Smith, Emily A

    2014-12-16

    Fourier transform (FT)-plasmon waveguide resonance (PWR) spectroscopy measures light reflectivity at a waveguide interface as the incident frequency and angle are scanned. Under conditions of total internal reflection, the reflected light intensity is attenuated when the incident frequency and angle satisfy conditions for exciting surface plasmon modes in the metal as well as guided modes within the waveguide. Expanding upon the concept of two-frequency surface plasmon resonance developed by Peterlinz and Georgiadis [Opt. Commun. 1996, 130, 260], the apparent index of refraction and the thickness of a waveguide can be measured precisely and simultaneously by FT-PWR with an average percent relative error of 0.4%. Measuring reflectivity for a range of frequencies extends the analysis to a wide variety of sample compositions and thicknesses since frequencies with the maximum attenuation can be selected to optimize the analysis. Additionally, the ability to measure reflectivity curves with both p- and s-polarized light provides anisotropic indices of refraction. FT-PWR is demonstrated using polystyrene waveguides of varying thickness, and the validity of FT-PWR measurements are verified by comparing the results to data from profilometry and atomic force microscopy (AFM).

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

    PubMed

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

    2017-04-15

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

  4. Fourier transform infrared spectroscopy studies of lipid domain formation in normal and ceramide deficient stratum corneum lipid models.

    PubMed

    Gorcea, Mihaela; Hadgraft, Jonathan; Moore, David J; Lane, Majella E

    2012-10-01

    The current work describes thermotropic and kinetic Fourier transform infrared (FTIR) spectroscopy studies of lipid dynamics and domain formation in normal and ceramide (CER) deficient lipid samples designed as simple models of the stratum corneum (SC). For the first time, this work focuses on the time dependence of lipid reorganization and domain formation in CER deficient models. By utilizing deuterated fatty acid (FA) and simultaneously monitoring the methylene vibrational modes of both CER and FA chains these experiments follow the time evolution of lipid organization in these SC lipid models following an external stress. Kinetic and thermotropic experiments demonstrate differences in both CER and FA chain fluidity and ordered domain formation with decreased levels of CER. In the CER deficient model, the formation of CER orthorhombic domains is retarded compared to the normal model. Furthermore, there is little evidence of hexongally packed (or mixed) FA domains in the CER deficient model compared to the models of normal SC. These data demonstrate that barrier lipid organization, in terms of ceramide domain formation, is altered in the ceramide deficient model. This work highlights the successful development of an experimental methodology to study time dependent changes in lipid biophysics in simple SC model membranes and suggests this approach will prove useful for understanding some of the biophysical changes that underlie impaired physiological barrier function in diseased skin.

  5. Fourier transform infrared spectroscopy to quantify collagen and elastin in an in vitro model of extracellular matrix degradation in aorta.

    PubMed

    Cheheltani, Rabee; McGoverin, Cushla M; Rao, Jayashree; Vorp, David A; Kiani, Mohammad F; Pleshko, Nancy

    2014-06-21

    Extracellular matrix (ECM) is a key component and regulator of many biological tissues including aorta. Several aortic pathologies are associated with significant changes in the composition of the matrix, especially in the content, quality and type of aortic structural proteins, collagen and elastin. The purpose of this study was to develop an infrared spectroscopic methodology that is comparable to biochemical assays to quantify collagen and elastin in aorta. Enzymatically degraded porcine aorta samples were used as a model of ECM degradation in abdominal aortic aneurysm (AAA). After enzymatic treatment, Fourier transform infrared (FTIR) spectra of the aortic tissue were acquired by an infrared fiber optic probe (IFOP) and FTIR imaging spectroscopy (FT-IRIS). Collagen and elastin content were quantified biochemically and partial least squares (PLS) models were developed to predict collagen and elastin content in aorta based on FTIR spectra. PLS models developed from FT-IRIS spectra were able to predict elastin and collagen content of the samples with strong correlations (RMSE of validation = 8.4% and 11.1% of the range respectively), and IFOP spectra were successfully used to predict elastin content (RMSE = 11.3% of the range). The PLS regression coefficients from the FT-IRIS models were used to map collagen and elastin in tissue sections of degraded porcine aortic tissue as well as a human AAA biopsy tissue, creating a similar map of each component compared to histology. These results support further application of FTIR spectroscopic techniques for evaluation of AAA tissues.

  6. Phosphorus and Silicon Analogs of Isocyanic Acid: Fourier-Transform Microwave Spectroscopy of Hpco and HNSiO

    NASA Astrophysics Data System (ADS)

    Thorwirth, Sven; Lattanzi, Valerio; McCarthy, Michael C.

    2014-06-01

    By means of Fourier transform microwave spectroscopy of a supersonic jet, the pure rotational spectra of two second-row analogs to isocyanic acid, HNCO, have been observed for the first time. The phosphorus and silicon analogs HPCO and HNSiO, respectively, were observed by their fundamental a-type rotational transitions (μa(HPCO)= 0.45 D, μa(HNSiO)= 2.10 D) in the centimeter wave range from 10 to 32 GHz through discharges of appropriate precursor gases highly diluted in neon. Spectroscopic searches and identification were based on predictions from high-level quantum-chemical calculations at the CCSD(T) level of theory in combination with large basis sets. Excellent agreement between experimental and calculated molecular parameters is found. In case of HPCO, the 13C isotopic species was also observed. Since both the stem compound HNCO and its sulphur analog HNCS are known to be present in space, and because also a sizable number of phosphorus and silicon-bearing species were detected there, both compounds are plausible targets for future radio astronomical searches using sensitive radio astronomical instrumentation.

  7. Fourier Transform Infrared Spectroscopy to Quantify Collagen and Elastin in an In Vitro Model of Extracellular Matrix Degradation in Aorta

    PubMed Central

    Cheheltani, Rabee; McGoverin, Cushla M.; Rao, Jayashree; Vorp, David A.; Kiani, Mohammad F.; Pleshko, N.

    2014-01-01

    Extracellular matrix (ECM) is a key component and regulator of many biological tissues including aorta. Several aortic pathologies are associated with significant changes in the composition of the matrix, especially in the content, quality and type of aortic structural proteins, collagen and elastin. The purpose of this study was to develop an infrared spectroscopic methodology that is comparable to biochemical assays to quantify collagen and elastin in aorta. Enzymatically degraded porcine aorta samples were used as a model of ECM degradation in abdominal aortic aneurysm (AAA). After enzymatic treatment, Fourier transform infrared (FTIR) spectra of the aortic tissue were acquired by an infrared fiber optic probe (IFOP) and FTIR imaging spectroscopy (FT-IRIS). Collagen and elastin content were quantified biochemically and partial least squares (PLS) models were developed to predict collagen and elastin content in aorta based on FTIR spectra. PLS models developed from FT-IRIS spectra were able to predict elastin and collagen content of the samples with strong correlations (RMSE of validation = 8.4% and 11.1% of the range respectively), and IFOP spectra were successfully used to predict elastin content (RMSE = 11.3% of the range). The PLS regression coefficients from the FT-IRIS models were used to map collagen and elastin in tissue sections of degraded porcine aortic tissue as well as a human AAA biopsy tissue, creating a similar map of each component compared to histology. These results support further application of FTIR spectroscopic techniques for evaluation of AAA tissues. PMID:24761431

  8. [Myanmar jadeitite low-temperature metamorphic water-rock reaction: eveidence from microscopic fourier transform infrared spectroscopy].

    PubMed

    Yan, Ruo-Gu; Qiu, Zhi-Li; Feng, Ming; Jin, Chun-Mei; Li, Liu-Fen; Shi, Gui-Yong; Wang, Ping

    2014-09-01

    Weathering & transporting and depositing processes may improve the quality of some natural low-quality jadeite through reaction with surrounding water fluids. But the mechanism of such water-rock reaction has not been known clearly to date. Applying microscopic Fourier transform infrared spectroscopy (Micro-FTIR), this paper carried out comparatively in-situ research of jadeites' mineral composition before and after water-rock reaction. The results show that water-rock reaction cannot impact jadeites in their major and minor element composition, but greatly change their water content. Jadeites became richer, with even several times increase, in water content, after experiencing water-rock reaction, and hence show a shift of absorption peak at 3 550 cm(-1) to higher frequency. The mineral crystals of these jadeites showed reglar variation in water content from core to edge, and these jadeites have more water in marginal area than in center area, being opposite to the change in water content in jadeite during high temperature and pressure metamorphic process, hence implying that there are different mechanism and shift direction for H+/OH of jadeite between high pressure metamorphic process and low temperature water-rock reaction. We think that this finding may contribute to understanding the behavior of water in jadeite during metamorphic process and the mechanism of jadeite quality improvement.

  9. Estimation of ibuprofen in urine and tablet formulations by transmission Fourier Transform Infrared spectroscopy by partial least square

    NASA Astrophysics Data System (ADS)

    Khaskheli, Abdul Rauf; Sirajuddin; Sherazi, S. T. H.; Mahesar, S. A.; Kandhro, Aftab A.; Kalwar, Nazar Hussain; Mallah, Muhammad Ali

    2013-02-01

    A rapid, reliable and cost effective analytical procedure for the estimation of ibuprofen in pharmaceutical formulations and human urine samples was developed using transmission Fourier Transform Infrared (FT-IR) spectroscopy. For the determination of ibuprofen, a KBr window with 500 μm spacer was used to acquire the FT-IR spectra of standards, pharmaceuticals as well as urine samples. Partial least square (PLS) calibration model was developed based on region from 1807 to 1461 cm-1 using ibuprofen standards ranging from 10 to 100 μg ml-1. The developed model was evaluated by cross-validation to determine standard error of the models such as root mean square error of calibration (RMSEC), root mean square error of cross validation (RMSECV) and root mean square error of prediction (RMSEP). The coefficient of determination (R2) achieved was 0.998 with minimum errors in RMSEC, RMSECV and RMSEP with the value of 1.89%, 1.63% and 4.07%, respectively. The method was successfully applied to urine and pharmaceutical samples and obtained good recovery (98-102%).

  10. Potential construction of the B(1)1 Π state in KCs based on Fourier-Transform spectroscopy data

    NASA Astrophysics Data System (ADS)

    Birzniece, I.; Nikolayeva, O.; Tamanis, M.; Ferber, R.

    2015-01-01

    The paper presents an empirical pointwise potential energy curve (PEC) of the extensively perturbed B(1) 1 Π state of the KCs molecule constructed by applying an Inverted Perturbation Approach routine. The experimental term values in the energy range E(v ‧, J ‧) ∈ [ 14071 ; 15502 ]cm-1 involved in the fit were based on Fourier-Transform spectroscopy data obtained with 0.01 cm-1 accuracy from laser-induced B(1) 1 Π →X1Σ+ fluorescence spectra in the present work (654 term values) combined with 520 term values from Birzniece et al. (2012) . The data set included vibrational v ‧ ∈ [ 0, 35 ] and rotational J ‧ ∈ [ 7, 233 ] quantum numbers covering about 85% of the potential well. The present fit reproduces the data included in the fit with a standard deviation 0.94 cm-1. The empirical PEC contains an inflection at about R=4.1 Å that reflects the avoided crossing of two Ω = 1 states corresponding to B(1) 1 Π and c(2) 3Σ+ states as predicted by ab initio calculations.

  11. [Study on rapid identification of Cornu saigae tataricae and Cornu antelopis block by Fourier transform infrared spectroscopy].

    PubMed

    Liu, Yan; Zhang, Gui-jun; Sun, Su-qin

    2010-01-01

    In the present paper, Fourier transform infrared (FTIR) spectroscopy was used to study the chemical characterizations of cornu saigae tataricae, cornu antelopis block and the mixed sample of them. The results show that there are significant differences between FTIR characterizations of cornu saigae tataricae and cornu antelopes block. The infrared spectra of cornu saigae tataricae are mainly composed of the absorption bands of protein, but in cornu antelopis block the absorption bands of Ca3 (PO4)2 are observed beside protein. And other obvious differences were detected in the FTIR spectra of the two samples: amide bands, C--O stretching vibration bands, and CH stretching vibration bands. The drug of cornu saigae tataricae, cornu antelopis block, and the mixed sample of them could be identified rapidly according to the differences. This experiment gave the scientific data for the researches on chemical components and quality evaluation system of cornu saigae tataricae, and provides the identification method of cornu saigae tataricae and cornu antelopis block.

  12. Protective effects of desferrioxamine and deferiprone on the spleen tissue of aluminum intoxicated mice: A Fourier transform infrared spectroscopy study

    NASA Astrophysics Data System (ADS)

    Sivakumar, S.; Khatiwada, Chandra Prasad; Sivasubramanian, J.

    The present study was designed to examine the protective effects of the chelating agents desferrioxamine (DFO) and deferiprone (DFP) in aluminum intoxicated spleen tissue of mice by Fourier transform infrared (FTIR) spectroscopy. The finding revealed the alterations on the major biochemical constituents, such as lipids, proteins, phosphodiester and nucleic acids of the spleen tissue of mice at molecular level. The significant decreased in the peak areas of asymmetric and symmetric mode of the phosphodiester groups from control to aluminum intoxicated, but improved it by DFP and DFO + DFP treatments respectively for nearer control value. The bands ratio at I1081/I1232 significantly decreased from control to aluminum, but enhanced it by DFP and DFO + DFP respectively. This result suggests that DFO and DFP are the phosphodiesterase inhibitor, recovered from chronic growth of diseases in the spleen. Amide I and amide II peak area values decreased from control to aluminum intoxicated spleen tissue, but treated with DFP and DFO + DFP significantly improved. This result suggests an alteration in the protein profile. The absence of Olefinicdbnd CH stretching in aluminum intoxicated spleen suggests an altered lipid levels. Concentrations of trace elements were found by ICP-OES. Histopathological findings confirmed the biochemical observations of this study. The results of the FTIR study were found to be in agreement with biochemical studies and demonstrated that FTIR can be used successfully applied to toxicological studies at molecular level.

  13. Fourier Transform Infrared Absorption Spectroscopy for Quantitative Analysis of Gas Mixtures at Low Temperatures for Homeland Security Applications.

    PubMed

    Meier, D C; Benkstein, K D; Hurst, W S; Chu, P M

    2017-05-01

    Performance standard specifications for point chemical vapor detectors are established in ASTM E 2885-13 and ASTM E 2933-13. The performance evaluation of the detectors requires the accurate delivery of known concentrations of the chemical target to the system under test. Referee methods enable the analyte test concentration and associated uncertainties in the analyte test concentration to be validated by independent analysis, which is especially important for reactive analytes. This work extends the capability of a previously demonstrated method for using Fourier transform infrared (FT-IR) absorption spectroscopy for quantitatively evaluating the composition of vapor streams containing hazardous materials at Acute Exposure Guideline Levels (AEGL) to include test conditions colder than laboratory ambient temperatures. The described method covers the use of primary reference spectra to establish analyte concentrations, the generation of secondary reference spectra suitable for measuring analyte concentrations under specified testing environments, and the use of additional reference spectra and spectral profile strategies to mitigate the uncertainties due to impurities and water condensation within the low-temperature (7 °C, -5 °C) test cell. Important benefits of this approach include verification of the test analyte concentration with characterized uncertainties by in situ measurements co-located with the detector under test, near-real-time feedback, and broad applicability to toxic industrial chemicals.

  14. Analysis of the Spectral Characteristics of Pure Moxa Stick Burning by Hyperspectral Imaging and Fourier Transform Infrared Spectroscopy

    PubMed Central

    Li, Yin-long

    2016-01-01

    The objective of this study was to investigate the spectra characteristics (SC) at wavelengths of 400~1000 nm and 2.5~15.5 μm of pure moxa stick (MS) during its 25-minute burning process using new spectral imaging techniques. Spectral images were collected for the burning pure MS at 5, 10, 15, 20, and 25 min using hyperspectral imaging (HSI) and Fourier transform infrared spectroscopy (FTIR) for the first time. The results showed that, at wavelengths of 400~1000 nm, the spectral range of the cross section of MS burning was 750~980 nm; the peak position was 860 nm. At wavelengths of 2.5~15.5 μm, the spectral range of the cross section of MS burning was 3.0~4.0 μm; the peak position was approximately 3.5 μm. The radiation spectra of MS burning include litter red and amount of infrared (but mainly near infrared) wavelengths. The temperature, blood perfusion, and oxygen saturation increase of Shenshu (BL23) after moxibustion radiation were observed too. According to mechanism of photobiological effects and moxibustion biological effects, it was inferred that moxibustion effects should be linked with moxibustion SC. This study provided new data and means for physical properties of moxibustion research. PMID:27721889

  15. [Study of thermal perturbation of natural bamboo fiber by two dimensional correlation analysis and Fourier transform infrared spectroscopy].

    PubMed

    Huang, An-min; Wang, Ge; Zhou, Qun; Liu, Jun-liang; Sun, Su-qin

    2008-06-01

    The Fourier transform infrared spectroscopy (FTIR) combined with generalized two-dimensional correlation analysis was applied to study the mini-heating process of natural bamboo fiber. The absorption peaks of natural bamboo fiber and bamboo in the FTIR spectra were different, which showed the contents of lignin and hemicelluloses of natural bamboo fiber was lower than those of bamboo. The changes in absorption peaks of natural bamboo fiber in the FTIR spectra at different temperatures were inconspicuous during heating up from 50 to 120 degrees C, which showed that there was not oxidation reaction in natural bamboo fiber during the process. With the help of 2D correlation analysis, the changes of different groups of natural bamboo fiber and bamboo during heating process were reflected. The strongest autopeak of them was all aroused at 1 665 cm1 in synchronous spectrum. The difference was that there were several weak auto-peaks and cross peaks in the natural bamboo fiber, but in the bamboo, one stronger 5 x 5 group was aroused in the 833-1230 cm(-1). Region the reason was the difference in chemistry composition and the change degree during heating process. In conclusion, the 2D correlation analysis of FTIR can be a new method to analyze the microcosmic dynamic change in the structure of natural bamboo fiber and bamboo during the mini-heating process and also offers an important theory gist for the study of oxidation mechanism of them.

  16. Discrimination between immature and mature green coffees by attenuated total reflectance and diffuse reflectance Fourier transform infrared spectroscopy.

    PubMed

    Craig, Ana Paula; Franca, Adriana S; Oliveira, Leandro S

    2011-10-01

    The objective of this work was to evaluate the potential of Fourier transform infrared spectroscopy (FTIR) in the characterization and discrimination between immature and mature or ripe coffee beans. Arabica coffee beans were submitted to FTIR analysis by reflectance readings employing attenuated total reflectance (ATR) and diffuse reflectance (DR) accessories. The obtained spectra were similar, but in general higher absorbance values were observed for nondefective beans in comparison to immature ones. Multivariate statistical analysis (principal component analysis, PCA, and agglomerative hierarchical clustering, AHC) was performed in order to verify the possibility of discrimination between immature and mature coffee samples. A clear separation between immature and mature coffees was observed based on AHC and PCA analyses of the normalized spectra obtained by employing both ATR and DR accessories. Linear discriminant analysis was employed for developing classification models, with recognition and prediction abilities of 100%. Such results showed that FTIR analysis presents potential for the development of a simple routine methodology for separation of immature and mature coffee beans. Practical Application: The ultimate goal of this research is to be able to propose improvements in the way immature coffee beans are separated from graded mature beans in coffee facilities (cooperatives and other coffee producer's associations). The results obtained herein point toward FTIR as a potential tool for the aimed improvements.

  17. Polarized Fourier transform infrared spectroscopy of bacteriorhodopsin. Transmembrane alpha helices are resistant to hydrogen/deuterium exchange.

    PubMed Central

    Earnest, T N; Herzfeld, J; Rothschild, K J

    1990-01-01

    The secondary structure of bacteriorhodopsin has been investigated by polarized Fourier transform infrared spectroscopy combined with hydrogen/deuterium exchange, isotope labeling and resolution enhancement methods. Oriented films of purple membrane were measured at low temperature after exposure to H2O or D2O. Resolution enhancement techniques and isotopic labeling of the Schiff base were used to assign peaks in the amide I region of the spectrum. alpha-helical structure, which exhibits strong infrared dichroism, undergoes little H/D exchange, even after 48 h of D2O exposure. In contrast, non-alpha-helical structure, which exhibits little dichroism, undergoes rapid H/D exchange. A band at 1,640 cm-1, which has previously been assigned to beta-sheet structure, is found to be due in part to the C = N stretching vibration of protonated Schiff base of the retinylidene chromophore. We conclude that the membrane spanning regions of bR consist predominantly of alpha-helical structure whereas most beta-type structure is located in surface regions directly accessible to water. PMID:2275968

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

    PubMed Central

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

    2017-01-01

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

  19. A new method for determining the relative crystallinity of chickpea starch by Fourier-transform infrared spectroscopy.

    PubMed

    Sun, Yongkang; Wu, Zhongwei; Hu, Bing; Wang, Wei; Ye, Hong; Sun, Yi; Wang, Xiaoqing; Zeng, Xiaoxiong

    2014-08-08

    A new method for determining the relative crystallinity (RC) of chickpea starch was developed by using Fourier-transform infrared (FT-IR) spectroscopy, based on hypotheses as described as follows: there is a Gaussian holocrystalline-peak (HCP) in the 800-1,300 cm(-1) region of FT-IR spectrum of starch which is divided into amorphous region and crystalline region; the crystalline region of HCP is the overlap of the HCP and the FT-IR spectrum of starch; the RC of starch is the ratio of the area of crystalline region to the area of HCP. It was found that there was no significant difference between the RC determined by FT-IR method and that determined by X-ray diffraction (XRD) method. The intra-class correlation coefficient was 0.998 (p=0.000, n=9) and the 95% confidence interval was 0.992-1.000 for the RC determined by XRD and FT-IR. Furthermore, the developed method showed good repeatability (coefficient of variation (CV), 1.1-2.9%) and good intermediate precision (CV, 2.8%).

  20. Fourier transform infrared spectroscopy combined with chemometrics for discrimination of Curcuma longa, Curcuma xanthorrhiza and Zingiber cassumunar.

    PubMed

    Rohaeti, Eti; Rafi, Mohamad; Syafitri, Utami Dyah; Heryanto, Rudi

    2015-02-25

    Turmeric (Curcuma longa), java turmeric (Curcuma xanthorrhiza) and cassumunar ginger (Zingiber cassumunar) are widely used in traditional Indonesian medicines (jamu). They have similar color for their rhizome and possess some similar uses, so it is possible to substitute one for the other. The identification and discrimination of these closely-related plants is a crucial task to ensure the quality of the raw materials. Therefore, an analytical method which is rapid, simple and accurate for discriminating these species using Fourier transform infrared spectroscopy (FTIR) combined with some chemometrics methods was developed. FTIR spectra were acquired in the mid-IR region (4000-400 cm(-1)). Standard normal variate, first and second order derivative spectra were compared for the spectral data. Principal component analysis (PCA) and canonical variate analysis (CVA) were used for the classification of the three species. Samples could be discriminated by visual analysis of the FTIR spectra by using their marker bands. Discrimination of the three species was also possible through the combination of the pre-processed FTIR spectra with PCA and CVA, in which CVA gave clearer discrimination. Subsequently, the developed method could be used for the identification and discrimination of the three closely-related plant species.

  1. Effect of Drying Methods on Protein and DNA Conformation Changes in Lactobacillus rhamnosus GG Cells by Fourier Transform Infrared Spectroscopy.

    PubMed

    Hlaing, Mya M; Wood, Bayden R; McNaughton, Don; Ying, DanYang; Dumsday, Geoff; Augustin, Mary Ann

    2017-03-01

    Microencapsulation protects cells against environmental stress encountered during the production of probiotics, which are used as live microbial food ingredients. Freeze-drying and spray-drying are used in the preparation of powdered microencapsulated probiotics. This study examines the ability of Fourier transform infrared (FTIR) spectroscopy to detect differences in cells exposed to freeze-drying and spray-drying of encapsulated Lactobacillus rhamnosus GG cells. The FTIR analysis clearly demonstrated there were more significant molecular changes in lipid, fatty acid content, protein, and DNA conformation of nonencapsulated compared to encapsulated bacterial cells. The technique was also able to differentiate between spray-dried and freeze-dried cells. The results also revealed the extent of protection from a protein-carbohydrate-based encapsulant matrix on the cells depending on the type drying process. The extent of this protection to the dehydration stress was shown to be less in spray-dried cells than in freeze-dried cells. This suggests that FTIR could be used as a rapid, noninvasive, and real-time measurement technique to detect detrimental drying effects on cells.

  2. Quantitative determinations of SiC and SiO2 in new ceramic materials by Fourier transform infrared spectroscopy.

    PubMed

    Vereda Alonso, E; García de Torres, A; Siles Cordero, M T; Cano Pavón, J M

    2008-04-15

    Silicon carbide-based biomorphic ceramics have been fabricated by the pyrolysis and infiltration of natural wood (mukali and pine) with molten silicon. The results of the process of synthesis have been studied in this and other biomorphic ceramics using thermogravimetric analysis (TGA), X-ray photoelectron spectroscopy (XPS) analysis and scanning electron microscopy (SEM). For evaluating the yield of the synthesis, a new method by Fourier transform infrared spectrometry (FTIR) has been developed for the direct determination of SiC and the simultaneous determination of SiC and SiO2 by absorbance measurements in KBr pellets. The procedure was based on the use of the ratio between the absorbance of the characteristic band of silicon carbide or silica and those of an acetate internal standard added to samples. A multivariate calibration strategy based on inverse least squares and the standard addition approach were employed for quantification. The results obtained for all biomorphic ceramics studied and synthetic samples prepared by mixing pyrolyzed wood with pure SiC were satisfactory. The relative standard deviation for all samples was lower than 2.9%.

  3. Determination of nitrogen dioxide in ambient air employing diffuse reflectance Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Verma, Santosh Kumar; Deb, Manas Kanti; Verma, Devsharan

    2008-10-01

    This paper presents the development of a simple and precise analytical method for the determination of nitrogen dioxide in ambient air. In this method nitrogen dioxide is determined in the form of nitrite. The determination of nitrogen dioxide needs no reagents except for a solution of sodium hydroxide mixed with sodium arsenite (NaOH-Na 2As 2O 3) which is used as an absorbing reagent for trapping the nitrogen dioxide from the atmosphere in the form of nitrite, i.e., a prior analysis step. The determination of submicrogram levels of nitrogen dioxide is based on the selection of a strong and sharp quantitative analytical peak at 1380 cm - 1 using diffuse reflectance infrared spectroscopy (DRS-FTIR). The limit of detection (LOD) and the limit of quantification of the method are found to be 0.008 μg g - 1 NO 2- and 0.05 μg g - 1 NO 2-, respectively. The precision in terms of standard deviation and relative standard deviation value at a level of 2 μg NO 2- / 0.1 g KBr for n = 10 is found to be 0.036 μg NO 2- and 1.8%, respectively. The relative standard deviation ( n = 10) for the determination of nitrogen dioxide in ambient air was observed to be in the range 2.6-3.8%. The method proposed is time-saving and eliminates the slow and cumbersome steps of pH maintenance of the reaction mixture and color formation of the EPA recommended spectrophotometric and other methods for quantitative determination of nitrogen dioxide.

  4. Nondestructive wood discrimination: FTIR - Fourier Transform Infrared Spectroscopy in the characterization of different wood species used for artistic objects

    NASA Astrophysics Data System (ADS)

    Buoso, Maria Crista; de Poli, Mario; Matthaes, Peter; Silvestrin, Luca; Zafiropoulos, Demetre

    2016-09-01

    Wooden artifacts represent a significant component of past cultures. Successful conservation of wooden artifacts depends on the knowledge of wood structure and types. It is critical that conservators know the category of wood that they are treating in order to successfully conserve it. Recently, vibrational spectroscopy has been successfully applied to determine the chemical structure of wood and to characterize wood types. FTIR (Fourier Transform Infrared) is a useful nondestructive or micro-destructive analytical technique providing information about chemical bonding and molecular structure. Its application in the discrimination between softwoods (conifers) and hardwoods (broad-leafs) has already been reported. The aim of the present study was to investigate the potential of FTIR as a tool for the discrimination between different wood types belonging to the same genus. Three different hardwood species, namely poplar (Populus spp), lime (Tilia spp) and birch (Betula spp), were investigated by means of FTIR spectroscopy. The woods were first inspected using a light microscope to certify the wood essence types through micrographic and morphoanatomical features. The FTIR spectra in the 4000 cm-1 to 450 cm-1 region were recorded using a Perkin-Elmer Spectrum 100 spectrometer. To enhance the qualitative interpretation of the IR spectra, second derivatives of all spectra were calculated using the Spectrum software to separate superimposed bands and to extract fine spectral details. To obtain a comprehensive characterization, the essences under investigation were also analyzed by means of Raman Spectroscopy. Clear differences were found in the spectra of the three samples confirming FTIR to be a powerful tool for wood type discrimination.

  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. Structural Evolution of Kerogen and Bitumen during Thermal Maturation examined by Fourier-Transform Infrared Spectroscopy

    NASA Astrophysics Data System (ADS)

    Craddock, P. R.; Le Doan, T. V.; Pomerantz, A.

    2014-12-01

    Kerogen—the organic matter that is solid and insoluble in organic solvents—is a key component of organic-rich mudstones. The composition of kerogen affects the storage and transport of hydrocarbons in these unconventional resources and is known to change with thermal maturity. We report here using FTIR spectroscopy, the compositional characteristics of kerogen as a function of thermal maturity, together with the compositional characteristics of the organic phase, bitumen—the organic matter that is solid, but soluble in organic solvents. Kerogen is consumed during thermal maturation, whereas bitumen is an intermediary formed at low maturity from kerogen and consumed at higher maturities in formation of oil and gas. Bitumen relative to kerogen has higher aliphatic content, lower aromatic content, and lower abundance of oxygenated functions. At low maturity (vitrinite reflectance equivalent VRe ~ 0.5-0.9 %), the average length of aliphatic chains in bitumen increases during bitumen formation. At higher thermal maturities (VRe > 1.0-1.3 %), average aliphatic chain length decreases as bitumen is consumed. This evolution contrasts to that in kerogen, where aliphatic chain lengths shorten during all stages of maturation. Breakdown of kerogen appears to be driven by cleavage of oxygen functions at low maturity and removal of aliphatic carbons at higher maturities. These aliphatic-rich fragments may comprise the bitumen, and may in part explain the solubility of bitumen in organic solvents. Bitumen shows evidence of oxidation at low thermal maturity, a phenonemom not documented for kerogen. Bitumen maturation and degradation at higher thermal maturity is driven by cleavage and loss of aliphatic carbons, and is coincident with the maximum generation of oil and gas. The aromatic content of bitumen and of kerogen both increase during maturation as a consequence of the loss of aliphatic carbon. The oil and gas generation potential of the residual organic matter thus

  7. [Study on Different Parts of Wild and Cultivated Gentiana Rigescens with Fourier Transform Infrared Spectroscopy].

    PubMed

    Shen, Yun-xia; Zhao, Yan-li; Zhang, Ji; Zuo, Zhi-tian; Wang, Yuan-zhong; Zhang, Qing-zhi

    2016-03-01

    The application of traditional Chinese medicine (TCM) and their preparations have a long history. With the deepening of the research, the market demand is increasing. However, wild resources are so limited that it can not meet the needs of the market. The development of wild and cultivated samples and research on accumulation dynamics of chemical component are of great significance. In order to compare composition difference of different parts (root, stem, and leaf) of wild and cultivated G. rigescens, Fourier infrared spectroscopy (FTIR) and second derivative spectra were used to analyze and evaluate. The second derivative spectra of 60 samples and the rate of affinity (the match values) were measured automatically using the appropriate software (Omnic 8.0). The results showed that the various parts of wild and cultivated G. rigescens. were high similar the peaks at 1732, 1 643, 1 613, 1 510, 1 417, 1 366, 1 322, 1 070 cm(-1) were the characteristic peak of esters, terpenoids and saccharides, respectively. Moreover, the shape and peak intensity were more distinct in the second derivative spectrum of samples. In the second derivative spectrum range of 1 800-600 cm(-1), the fingerprint characteristic peak of samples and gentiopicroside standards were 1 679, 1 613, 1 466, 1 272, 1 204, 1 103, 1 074, 985, 935 cm(-1). The characteristic peak intensity of gentiopicroside of roots of wild and cultivated samples at 1 613 cm(-1) (C-C) was higher than stems and leaves which indicated the higher content of gentiopicroside in root than in stem and leaves. Stems of wild samples at 1 521, 1 462 and 1 452 cm(-1) are the skeletal vibration peak of benzene ring of lignin, and the stem of cultivated sample have stronger peak than other samples which showed that rich lignin in stems. The iInfrared spectrum of samples were similar with the average spectral of root of wild samples, and significant difference was found for the correlation between second derivative spectrum of samples

  8. Novel method for identification and quantification of methanol and ethanol in alcoholic beverages by gas chromatography-Fourier transform infrared spectroscopy and horizontal attenuated total reflectance-Fourier transform infrared spectroscopy.

    PubMed

    Sharma, Kakali; Sharma, Shiba Prasad; Lahiri, Sujit Chandra

    2009-01-01

    Numerous methods are being used to identify and quantify methanol and ethanol in alcoholic beverages, including country liquors. Some of the known methods are density and refractive index measurements, and spectrophotometric measurements using Schiff's reagent or chromatropic acid. Other advanced techniques involve head space gas chromatography (GC), GC-flame ionization detection, high-performance liquid chromatography, enzymatic reactions, and biosensors. However, identification and quantification of methanol and ethanol in beverages can be accurately done using GC-Fourier transform infrared spectroscopy (FTIR) and horizontal attenuated total reflectance (HATR)-FTIR. Identification of alcohols is possible from library matching of the IR spectra obtained from GC-FTIR. In water, methanol and ethanol show a very strong peak for C-O, stretching at 1015.3 and 1044.2 cm(-1), respectively. The strong absorption of vibrational stretching frequency of C-O present in alcohols was used for quantification purposes. The absorptions of C-O group frequency of alcohols in water mixtures were measured using HATR-FTIR with a zinc-selenide crystal. Samples were placed directly on the HATR crystal, with alcohol concentrations ranging from 0.2 to 50.0% (v/v). The plot of absorptions against concentrations of methanol and ethanol obeyed Beer's law (r2 = 0.9998 and 0.9987, respectively), from which alcohol in the mixtures was quantified. Propan-2-ol and n-butanol showed no interference. The method is validated from absorption measurements of known mixtures of standard ethanol in water. This is a simple, specific, rapid, accurate, and nondestructive method of identification and quantification of methanol and ethanol in mixtures. It can be used to ascertain methanol contamination in alcoholic beverages that can lead to death or methanol poisoning by alcohol consumption.

  9. Fourier Transform Inelastic Tunneling Spectroscopy of Bi2Sr2CaCu2O8+x

    NASA Astrophysics Data System (ADS)

    Seamus Davis, J. C.

    2005-03-01

    Jinho Lee^1, K. McElroy^1,2, James Slezak^1, H. Eisaki^3, & S. Uchida^4 Inelastic electron tunneling spectroscopy (IETS) played a central role in determining that phonons were responsible for conventional superconductivity[1]. Since STM-based IETS can reveal local vibrational modes[2], and STM-based Fourier transform scanning tunneling spectroscopy (FT-STS) [3] can reveal momentum-space structure of elastic scattering processes[4], a combination of these techniques might be used to elucidate the momentum-space structure of electron-boson inelastic processes in cuprates[5]. Here we introduce this new STM technique, FT-IETS, in which we map the derivative of the differential conductance, d^2I/dV^2, with atomic resolution in the high-Tc superconductor Bi2Sr2CaCu2O8+δg. Fourier analysis is then used to search for the momentum-space structure of electron-boson interactions in this system [6]. 1. J.R. Schrieffer, D.J. Scalapino & J. Wilkins, Phys. Rev. Lett . 10, 336 (1963); W.L. McMillan & J.M. Rowell Phys. Rev. Lett. 14, 108 (1965). 2. B.C. Stipe et al Science 280, 1732 (1998) 3. J.E. Hoffman et al Science 266, 455 (2002) ; J.E. Hoffman et al Science 297, 1148 (2002). 4. K. McElroy et al Nature 422, 520 (2003). 5. J.-X. Zhu, J. Sun, Q. Si, and A. V. Balatsky Phys. Rev. Lett. 92, 017002 (2004) 6. Jinho Lee et al, Submitted. ^1 Department of Physics, Cornell University, Ithaca NY 14850, USA.^ 2Department of Physics, University of California, Berkeley, CA 94720-7300, USA. ^3AIST, 1-1-1 Central 2, Umezono, Tsukuba, Ibaraki, 305-8568 Japan. ^4Department of Physics, University of Tokyo, Tokyo, 113-8656 Japan.

  10. Characterization of the organic structure of the Lower Kittanning coal seam using Fourier transform infrared spectroscopy and optical properties

    SciTech Connect

    Kuehn, D.W.

    1983-01-01

    Variations in organic structure of coal samples of the Lower Kittanning seam were determined with Fourier transform infared spectroscopy (FTIR) and reflectance at different wavelengths of visible light. FTIR is a relatively new method for obtaining quantitative data for the organic constituents of coal. The system not only provides spectra of greater quality than conventional infared spectroscopy, but it is coupled to an on-line minicomputer which allows the user to analyze data and perform a variety of manipulations. The data for vitrinite concentrates were compared with selected chemical data using bivariate and multivariate statistical techniques. Certain spectral bands showed high correlations with conventional rank parameters in bivariate analysis. Multivariate analysis revealed that some bands showed dependency on a given rank parameter while others were independent. Reflectance and refractive index showed dependency on each other whereas the absorption index appeared to be partially independent. Absorptive index also was independent of the data from FTIR analysis. Liquefaction data and Gieseler fluidity were included with FTIR data for the channel samples in bivariate and multivariate analyses. The analyses revealed that two infrared bands, aliphatic CH/sub 2/ at 2853 cm/sup -1/ and aromatic stretch between 3100 and 2990 cm/sup -1/ can best predict the liquefaction conversion and temperature of maximum fluidity of the Lower Kittanning seam samples. The areal variability in the distribution of FTIR and petrographic data was contoured, and revealed that environment of deposition was a primary control in the distribution of aliphatic groups and petrographic constituents, whereas rank determined the distribution of aromatic CH groups.

  11. Fourier-transform-infrared-spectroscopy based spectral-biomarker selection towards optimum diagnostic differentiation of oral leukoplakia and cancer.

    PubMed

    Banerjee, Satarupa; Pal, Mousumi; Chakrabarty, Jitamanyu; Petibois, Cyril; Paul, Ranjan Rashmi; Giri, Amita; Chatterjee, Jyotirmoy

    2015-10-01

    In search of specific label-free biomarkers for differentiation of two oral lesions, namely oral leukoplakia (OLK) and oral squamous-cell carcinoma (OSCC), Fourier-transform infrared (FTIR) spectroscopy was performed on paraffin-embedded tissue sections from 47 human subjects (eight normal (NOM), 16 OLK, and 23 OSCC). Difference between mean spectra (DBMS), Mann-Whitney's U test, and forward feature selection (FFS) techniques were used for optimising spectral-marker selection. Classification of diseases was performed with linear and quadratic support vector machine (SVM) at 10-fold cross-validation, using different combinations of spectral features. It was observed that six features obtained through FFS enabled differentiation of NOM and OSCC tissue (1782, 1713, 1665, 1545, 1409, and 1161 cm(-1)) and were most significant, able to classify OLK and OSCC with 81.3 % sensitivity, 95.7 % specificity, and 89.7 % overall accuracy. The 43 spectral markers extracted through Mann-Whitney's U Test were the least significant when quadratic SVM was used. Considering the high sensitivity and specificity of the FFS technique, extracting only six spectral biomarkers was thus most useful for diagnosis of OLK and OSCC, and to overcome inter and intra-observer variability experienced in diagnostic best-practice histopathological procedure. By considering the biochemical assignment of these six spectral signatures, this work also revealed altered glycogen and keratin content in histological sections which could able to discriminate OLK and OSCC. The method was validated through spectral selection by the DBMS technique. Thus this method has potential for diagnostic cost minimisation for oral lesions by label-free biomarker identification.

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

    PubMed Central

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

    2000-01-01

    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

  13. Gypsophile Chemistry Unveiled: Fourier Transform Infrared (FTIR) Spectroscopy Provides New Insight into Plant Adaptations to Gypsum Soils

    PubMed Central

    Palacio, Sara; Aitkenhead, Matt; Escudero, Adrián; Montserrat-Martí, Gabriel; Maestro, Melchor; Robertson, A. H. Jean

    2014-01-01

    Gypsum soils are among the most restrictive and widespread substrates for plant life. Plants living on gypsum are classified as gypsophiles (exclusive to gypsum) and gypsovags (non-exclusive to gypsum). The former have been separated into wide and narrow gypsophiles, each with a putative different ecological strategy. Mechanisms displayed by gypsum plants to compete and survive on gypsum are still not fully understood. The aim of this study was to compare the main chemical groups in the leaves of plants with different specificity to gypsum soils and to explore the ability of Fourier transform infrared (FTIR) spectra analyzed with neural network (NN) modelling to discriminate groups of gypsum plants. Leaf samples of 14 species with different specificity to gypsum soils were analysed with FTIR spectroscopy coupled to neural network (NN) modelling. Spectral data were further related to the N, C, S, P, K, Na, Ca, Mg and ash concentrations of samples. The FTIR spectra of the three groups analyzed showed distinct features that enabled their discrimination through NN models. Wide gypsophiles stood out for the strong presence of inorganic compounds in their leaves, particularly gypsum and, in some species, also calcium oxalate crystals. The spectra of gypsovags had less inorganic chemical species, while those of narrow gypsum endemisms had low inorganics but shared with wide gypsophiles the presence of oxalate. Gypsum and calcium oxalate crystals seem to be widespread amongst gypsum specialist plants, possibly as a way to tolerate excess Ca and sulphate. However, other mechanisms such as the accumulation of sulphates in organic molecules are also compatible with plant specialization to gypsum. While gypsovags seem to be stress tolerant plants that tightly regulate the uptake of S and Ca, the ability of narrow gypsum endemisms to accumulate excess Ca as oxalate may indicate their incipient specialization to gypsum. PMID:25222564

  14. Classification and structural analysis of live and dead Salmonella cells using Fourier transform infrared spectroscopy and principal component analysis.

    PubMed

    Sundaram, Jaya; Park, Bosoon; Hinton, Arthur; Yoon, Seung Chul; Windham, William R; Lawrence, Kurt C

    2012-02-01

    Fourier transform infrared spectroscopy (FT-IR) was used to detect Salmonella Typhimurium and Salmonella Enteritidis food-borne bacteria and to distinguish between live and dead cells of both serotypes. Bacteria cells were prepared in 10(8) cfu/mL concentration, and 1 mL of each bacterium was loaded individually on the ZnSe attenuated total reflection (ATR) crystal surface (45° ZnSe, 10 bounces, and 48 mm × 5 mm effective area of analysis on the crystal) and scanned for spectral data collection from 4000 to 650 cm(-1) wavenumber. Analysis of spectral signatures of Salmonella isolates was conducted using principal component analysis (PCA). Spectral data were divided into three regions such as 900-1300, 1300-1800, and 3000-2200 cm(-1) based on their spectral signatures. PCA models were developed to differentiate the serotypes and live and dead cells of each serotype. Maximum classification accuracy of 100% was obtained for serotype differentiation as well as for live and dead cells differentiation. Soft independent modeling of class analogy (SIMCA) analysis was carried out on the PCA model and applied to validation sample sets. It gave a predicted classification accuracy of 100% for both the serotypes and its live and dead cells differentiation. The Mahalanobis distance calculated in three different spectral regions showed maximum distance for the 1800-1300 cm(-1) region, followed by the 3000-2200 cm(-1) region, and then by the 1300-900 cm(-1) region. It showed that both of the serotypes have maximum differences in their nucleic acids, DNA/RNA backbone structures, protein, and amide I and amide II bands.

  15. Chirped-Pulse and Cavity Based Fourier Transform Microwave Spectroscopy of the Methyl Lactate-Ammonia Adduct

    NASA Astrophysics Data System (ADS)

    Thomas, Javix; Sukhorukov, Oleksandr; Jaeger, Wolfgang; Xu, Yunjie

    2012-06-01

    The hydrogen bonded complex of ammonia with methyl lactate, a chiral alpha-hydroxyester, has been studied using rotational spectroscopy and high level ab initio calculations. Previous studies showed that methyl lactate can exist in a number of conformers. However, only the most stable one which has an intramolecular hydrogen bonded ring formed with its alcoholic hydroxyl and its carbonyl oxygen atom was detected experimentally An extensive ab initio search has been performed to locate all possible low energy conformers of the methyl lactate-ammonia contact pair. Five lowest energy conformers have been identified at the MP2/6-311++G(d,p) level. The lowest energy conformer favors an insertion arrangement, where ammonia is inserted into the existing intramolecular hydrogen bonded ring in the most stable methyl lactate conformer. Broadband scans for the rotational spectra of possible binary conformers have been carried out using a chirped-pulse Fourier transform microwave (FTMW) instrument. The most stable binary adduct was identified and assigned. The final frequency measurements have been done with a cavity based FTMW instrument. The spectrum observed shows complicated fine and hyperfine splitting patterns, likely due to the internal rotations of the methyl groups of methyl lactate and that of ammonia, as well as the 14N quadrupolar nucleus. The binary adduct with 15NH3 has also been studied to simplify the splitting pattern and to aid the assignments of the extensive splittings. The isotopic data and the fine and hyperfine structures will be discussed in terms of internal rotation dynamics and geometry of the hydrogen bonded adduct.

  16. Detection of distinct α-helical rearrangements of cyclobutane pyrimidine dimer photolyase upon substrate binding by Fourier transform infrared spectroscopy.

    PubMed

    Wijaya, I M Mahaputra; Zhang, Yu; Iwata, Tatsuya; Yamamoto, Junpei; Hitomi, Kenichi; Iwai, Shigenori; Getzoff, Elizabeth D; Kandori, Hideki

    2013-02-12

    Photolyases (PHRs) utilize near-ultraviolet (UV)-blue light to specifically repair the major photoproducts (PPs) of UV-induced damaged DNA. The cyclobutane pyrimidine dimer PHR (CPD-PHR) from Escherichia coli binds flavin adenine dinucleotide (FAD) as a cofactor and 5,10-methenyltetrahydrofolate as a light-harvesting pigment and specifically repairs CPD lesions. By comparison, a second photolyase known as (6-4) PHR, present in a range of higher organisms, uniquely repairs (6-4) PPs. To understand the repair mechanism and the substrate specificity that distinguish CPD-PHR from (6-4) PHR, we applied Fourier transform infrared (FTIR) spectroscopy to bacterial CPD-PHR in the presence or absence of a well-defined DNA substrate, as we have studied previously for vertebrate (6-4) PHR. PHRs show light-induced reduction of FAD, and photorepair by CPD-PHR involves the transfer of an electron from the photoexcited reduced FAD to the damaged DNA for cleaving the dimers to maintain the DNA's integrity. Here, we measured and analyzed difference FTIR spectra for the photoactivation and DNA photorepair processes of CPD-PHR. We identified light-dependent signals only in the presence of substrate. The signals, presumably arising from a protonated carboxylic acid or the DNA substrate, implicate conformational rearrangements of the protein and substrate during the repair process. Deuterium exchange FTIR measurements of CPD-PHR highlight potential differences in the photoactivation and photorepair mechanisms in comparison to those of (6-4) PHR. Although CPD-PHR and (6-4) PHR appear to exhibit similar overall structures, our studies indicate that distinct conformational rearrangements, especially in the α-helices, are initiated within these enzymes upon binding of their respective DNA substrates.

  17. Application of Fourier Transform Infrared Spectroscopy and Chemometrics for Differentiation of Salmonella enterica Serovar Enteritidis Phage Types▿

    PubMed Central

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

    2010-01-01

    Fourier transform infrared (FT-IR) spectroscopy and chemometric techniques were used to discriminate five closely related Salmonella enterica serotype Enteritidis phage types, phage type 1 (PT1), PT1b, PT4b, PT6, and PT6a. Intact cells and outer membrane protein (OMP) extracts from bacterial cell membranes were subjected to FT-IR analysis in transmittance mode. Spectra were collected over a wavenumber range from 4,000 to 600 cm−1. Partial least-squares discriminant analysis (PLS-DA) was used to develop calibration models based on preprocessed FT-IR spectra. The analysis based on OMP extracts provided greater separation between the Salmonella Enteritidis PT1-PT1b, PT4b, and PT6-PT6a groups than the intact cell analysis. When these three phage type groups were considered, the method based on OMP extract FT-IR spectra was 100% accurate. Moreover, complementary local models that considered only the PT1-PT1b and PT6-PT6a groups were developed, and the level of discrimination increased. PT1 and PT1b isolates were differentiated successfully with the local model using the entire OMP extract spectrum (98.3% correct predictions), whereas the accuracy of discrimination between PT6 and PT6a isolates was 86.0%. Isolates belonging to different phage types (PT19, PT20, and PT21) were used with the model to test its robustness. For the first time it was demonstrated that FT-IR analysis of OMP extracts can be used for construction of robust models that allow fast and accurate discrimination of different Salmonella Enteritidis phage types. PMID:20363777

  18. Gypsophile chemistry unveiled: Fourier transform infrared (FTIR) spectroscopy provides new insight into plant adaptations to gypsum soils.

    PubMed

    Palacio, Sara; Aitkenhead, Matt; Escudero, Adrián; Montserrat-Martí, Gabriel; Maestro, Melchor; Robertson, A H Jean

    2014-01-01

    Gypsum soils are among the most restrictive and widespread substrates for plant life. Plants living on gypsum are classified as gypsophiles (exclusive to gypsum) and gypsovags (non-exclusive to gypsum). The former have been separated into wide and narrow gypsophiles, each with a putative different ecological strategy. Mechanisms displayed by gypsum plants to compete and survive on gypsum are still not fully understood. The aim of this study was to compare the main chemical groups in the leaves of plants with different specificity to gypsum soils and to explore the ability of Fourier transform infrared (FTIR) spectra analyzed with neural network (NN) modelling to discriminate groups of gypsum plants. Leaf samples of 14 species with different specificity to gypsum soils were analysed with FTIR spectroscopy coupled to neural network (NN) modelling. Spectral data were further related to the N, C, S, P, K, Na, Ca, Mg and ash concentrations of samples. The FTIR spectra of the three groups analyzed showed distinct features that enabled their discrimination through NN models. Wide gypsophiles stood out for the strong presence of inorganic compounds in their leaves, particularly gypsum and, in some species, also calcium oxalate crystals. The spectra of gypsovags had less inorganic chemical species, while those of narrow gypsum endemisms had low inorganics but shared with wide gypsophiles the presence of oxalate. Gypsum and calcium oxalate crystals seem to be widespread amongst gypsum specialist plants, possibly as a way to tolerate excess Ca and sulphate. However, other mechanisms such as the accumulation of sulphates in organic molecules are also compatible with plant specialization to gypsum. While gypsovags seem to be stress tolerant plants that tightly regulate the uptake of S and Ca, the ability of narrow gypsum endemisms to accumulate excess Ca as oxalate may indicate their incipient specialization to gypsum.

  19. A single-beam titration method for the quantification of open-path Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Sung, Lung-Yu; Lu, Chia-Jung

    2014-09-01

    This study introduced a quantitative method that can be used to measure the concentration of analytes directly from a single-beam spectrum of open-path Fourier Transform Infrared Spectroscopy (OP-FTIR). The peak shapes of the analytes in a single-beam spectrum were gradually canceled (i.e., "titrated") by dividing an aliquot of a standard transmittance spectrum with a known concentration, and the sum of the squared differential synthetic spectrum was calculated as an indicator for the end point of this titration. The quantity of a standard transmittance spectrum that is needed to reach the end point can be used to calculate the concentrations of the analytes. A NIST traceable gas standard containing six known compounds was used to compare the quantitative accuracy of both this titration method and that of a classic least square (CLS) using a closed-cell FTIR spectrum. The continuous FTIR analysis of industrial exhausting stack showed that concentration trends were consistent between the CLS and titration methods. The titration method allowed the quantification to be performed without the need of a clean single-beam background spectrum, which was beneficial for the field measurement of OP-FTIR. Persistent constituents of the atmosphere, such as NH3, CH4 and CO, were successfully quantified using the single-beam titration method with OP-FTIR data that is normally inaccurate when using the CLS method due to the lack of a suitable background spectrum. Also, the synthetic spectrum at the titration end point contained virtually no peaks of analytes, but it did contain the remaining information needed to provide an alternative means of obtaining an ideal single-beam background for OP-FTIR.

  20. Monitoring wheat mitochondrial compositional and respiratory changes using Fourier transform mid-infrared spectroscopy in response to agrochemical treatments

    NASA Astrophysics Data System (ADS)

    Pedersen, Matthew; Wegner, Casey; Phansak, Piyaporn; Sarath, Gautam; Gaussoin, Roch; Schlegel, Vicki

    2017-02-01

    Fungicides and plant growth regulators can impact plant growth outside of their effects on fungal pathogens. Although many of these chemicals are inhibitors of mitochondrial oxygen uptake, information remains limited as to whether they are able to modify other mitochondrial constituents. Fourier transform mid-infrared spectroscopy (FT-mIR) offers a high sample throughput method to comparatively and qualitatively evaluate the effects of exogenously added compounds on mitochondrial components. Therefore the objective of this study was to determine the ability of FT-mIR to detect effects mitochondrial fractions isolated from wheat (Triticum aestivum L.) seedlings in response to several agrochemical treatments, with an emphasis on fungicides. The accessed need was to develop FT-mIR analytical and statistical routines as an effective approach to differentiate spectra obtained from chemically-treated or untreated mitochondria. An NADH-dependent oxygen uptake approach was initially used as a comparative method to determine whether the fungicides (azoxystrobin, boscalid, cyazofamid, fluazinam, isopyrazam, and pyraclostrobin) and the plant growth regulator, (trinexapac-ethyl) reduced respiration inhibition on isolated mitochondria. Pyraclostrobin was the most effective inhibitor, whereas amisulbrom did not impact oxygen uptake. However, hierarchical clustering of FT-mIR spectra of isolated mitochondria treated with these different compounds separated into clades consistent with each of their expected mode of action. Analysis of the FT-mIR amide protein region indicated that amisulbrom and pyraclostrobin interacted with the isolated wheat mitochondria. Both chemicals were statistically different from the control signifying that respiration was indeed influenced by these treatments. Moreover, the entire FT-mIR region showed differences in various biological bands thereby providing additional information on mitochondria responses to agrochemicals, if so warranted.

  1. Predicting of Effective Dose as Biomarker for Cytotoxicity Using Partial Least Square-Fourier Transform Infrared Spectroscopy (PLS_FTIR).

    PubMed

    Zendehdel, Rezvan; Khodakarim, Soheila; H Shirazi, Farshad

    2015-01-01

    Toxicity bioassays are important tools to determine biological effects of chemical agents on species. The questions remained on, what effects have been imposed on each of the different molecular site of cells by chemical exposure and how to find a pattern for chemical toxicity. To address the questions, HepG2 cell lines were exposed to the different concentrations of cisplatin for 24 hours to result cell mortality in the range of one to one hundred percent. Fourier Transform Infrared spectroscopy (FTIR) has been used in this study to analyze the chemical alterations on HepG2 cell line by cisplatin. Partial least square regression (PLS) analysis was then applied to the FTIR spectrum results to search for a biomarker peak and present the desire cellular effects of cisplatin. The comparison of cellular FTIR spectra after exposure to different concentrations of cisplatin confirmed the binding of cisplatin to DNA through direct interaction of platinum to guanine and thymine bases of DNA. Biochemical Index Spectra (BIS) were defined based on the differences between of normal and cisplatin exposed cells. Information from the BIS was subjected to PLS analysis to trigger any particular relationship between the toxicity spectral response and cisplatin concentration. This approach was capable of predicting the concentration of cisplatin for any particular effects observed in the cellular FTIR spectrum (R(2) = 0.968 ± 0.037). Our work supports the promises that, FTIR can demonstrate the trace of toxicity before the cells dies. Finally, PLS of FTIR data directly predicts the effective concentration of chemicals in particular cellular components.

  2. Tracking short-term effects of nitrogen-15 addition on nitrous oxide fluxes using fourier-transform infrared spectroscopy.

    PubMed

    Phillips, Rebecca; Griffith, David W T; Dijkstra, Feike; Lugg, Glenys; Lawrie, Roy; Macdonald, Ben

    2013-09-01

    Synthetic fertilizer N additions to soils have significantly increased atmospheric NO concentrations, and advanced methods are needed to track the amount of applied N that is transformed to NO in the field. We have developed a method for continuous measurement of NO isotopologues (NNO, NNO, NNO, and NNO) following 0.4 and 0.8 g N m of N-labeled substrate as KNO or urea [CO(NH)] using Fourier-transform infrared (FTIR) spectroscopy. We evaluated this method using two 4-wk experimental trials on a coastal floodplain site near Nowra, New South Wales, Australia, which is managed for silage production. We deployed an automated five-chamber system connected to a portable FTIR spectrometer with multipass cell to measure NO isotopologue fluxes. Emissions of all isotopologues were evident immediately following N addition. All isotopologues responded positively to rainfall events, but only for 7 to 10 d following N addition. Cumulative N-NO fluxes (sum of the three N isotopologues) per chamber for the 14 d following N addition ranged from 1.5 to 10.3 mg N m. Approximately 1% (range 0.7-1.9%) of the total amount of N applied was emitted as NO. Repeatability (1σ) for all isotopologue measurements was better than 0.5 nmol mol for 1-min average concentration measurements, and minimum detectable fluxes for each isotopologue were <0.1 ng N m s. The results indicate that the portable FTIR spectroscopic technique can effectively trace transfer of N to the atmosphere as NO after N addition, allowing powerful quantification of NO emissions under field conditions.

  3. Combined Light Microscopy and Attenuated Total Reflection Fourier Transform Infrared Spectroscopy for Integration of Biofilm Structure, Distribution, and Chemistry at Solid-Liquid Interfaces

    PubMed Central

    Suci, P. A.; Siedlecki, K. J.; Palmer, R. J.; White, D. C.; Geesey, G. G.

    1997-01-01

    Reflected differential interference contrast microscopy and attenuated total reflection Fourier transform infrared spectroscopy were used to obtain complementary data on the structural and chemical properties of a biofilm. This information was obtained nondestructively, quasisimultaneously, and in real time, thereby permitting the verification of time-dependent relationships between the biofilm's population structure, distribution, and interfacial chemistry. The approach offers opportunities to examine these relationships on a variety of substrata in the presence of a bulk aqueous phase under controlled hydrodynamic conditions. PMID:16535743

  4. Determination of Carbon Dioxide, Carbon Monoxide, and Methane Concentrations in Cigarette Smoke by Fourier Transform Infrared Spectroscopy

    ERIC Educational Resources Information Center

    Tan, T. L.; Lebron, G. B.

    2012-01-01

    The integrated absorbance areas of vibrational bands of CO[subscript 2], CO, and CH[subscript 4] gases in cigarette smoke were measured from Fourier transform infrared (FTIR) spectra to derive the partial pressures of these gases at different smoke times. The quantity of the three gas-phase components of cigarette smoke at different smoke times…

  5. [Preliminary study on identification of heroin from different route with clustering analysis by fourier transform infrared spectroscopy].

    PubMed

    Cai, Xi-lan; Wu, Guo-ping

    2007-12-01

    In the present paper, using Fourier transform infrared (FTIR) absorption spectrometry, the characteristic peaks of fingerprint infrared spectra of heroin samples from different routes were identified with clustering analysis successfully. It is a very fast, simple and reliable method. That is to say, a new method for the discrimination of heroin seizured from different routes is provided.

  6. Measurement of rumen dry matter and neutral detergent fiber degradability of feeds by Fourier-transform infrared spectroscopy.

    PubMed

    Belanche, A; Weisbjerg, M R; Allison, G G; Newbold, C J; Moorby, J M

    2014-01-01

    This study explored the potential of partial least squares (PLS) and Fourier-transform infrared spectroscopy (FTIR) to predict rumen dry matter (DM) and neutral detergent fiber (NDF) degradation parameters of a wide range of feeds for ruminants, as an alternative to the in situ method. In total, 663 samples comprising 80 different feed types were analyzed. In situ DM and NDF degradabilities were determined as follows: effective degradability (ED), rumen soluble fraction (A), degradable but not soluble fraction (B), rate of degradation of the B fraction (C), and indigestible NDF (iNDF). Infrared spectra of dry samples were collected by attenuated total reflectance from 600 to 4000cm(-1). Feeds were randomly classified into 2 subsets of samples with representation of all feed types; one subset was used to develop regression models using partial least squares, and the second subset was used to conduct an external validation of the models. This study indicated that universal models containing all feed types and specific models containing concentrate feeds could provide only a relatively poor estimation of in situ DM degradation parameters because of compositional heterogeneity. More research, such as a particle size distribution analysis, is required to determine whether this lack of accuracy was due to limitations of the FTIR approach, or simply due to methodological error associated with the in situ method. This latter hypothesis may explain the low accuracy observed in the prediction of degradation rates if there was physical leakage of fine particles from the mesh bags used during in situ studies. In contrast, much better predictions were obtained when models were developed for forage feeds alone. Models for forages led to accurate predictions of DMA, DMB, NDFED, and NDF concentration (R(2)=0.91, 0.89, 0.85, and 0.79, standard error = 4.34, 5.97, 4.59, and 4.41% of DM, respectively), and could be used for screening of DMED, NDFC, and iNDF. These models relied on

  7. Selection for milk coagulation properties predicted by Fourier transform infrared spectroscopy in the Italian Holstein-Friesian breed.

    PubMed

    Chessa, S; Bulgari, O; Rizzi, R; Calamari, L; Bani, P; Biffani, S; Caroli, A M

    2014-07-01

    Milk coagulation is based on a series of physicochemical changes at the casein micelle level, resulting in formation of a gel. Milk coagulation properties (MCP) are relevant for cheese quality and yield, important factors for the dairy industry. They are also evaluated in herd bulk milk to reward or penalize producers of Protected Designation of Origin cheeses. The economic importance of improving MCP justifies the need to account for this trait in the selection process. A pilot study was carried out to determine the feasibility of including MCP in the selection schemes of the Italian Holstein. The MCP were predicted in 1,055 individual milk samples collected in 16 herds (66 ± 24 cows per herd) located in Brescia province (northeastern Italy) by means of Fourier transform infrared (FTIR) spectroscopy. The coefficient of determination of prediction models indicated moderate predictions for milk rennet coagulation time (RCT=0.65) and curd firmness (a₃₀=0.68), and poor predictions for curd-firming time (k₂₀=0.49), whereas the range error ratio (8.9, 6.9, and 9.5 for RCT, k₂₀, and a₃₀, respectively) indicated good practical utility of the predictive models for all parameters. Milk proteins were genotyped and casein haplotypes (αS₁-, β-, αS₂-, and κ-casein) were reconstructed. Data from 51 half-sib families (19.9 ± 16.4 daughters per sire) were analyzed by an animal model to estimate (1) the genetic parameters of predicted RCT, k₂₀, and a₃₀; (2) the breeding values for these predicted clotting variables; and (3) the effect of milk protein genotypes and casein haplotypes on predicted MCP (pMCP). This is the first study to estimate both genetic parameters and breeding values of pMCP, together with the effects of milk protein genotypes and casein haplotypes, that also considered k₂₀, probably the most important parameter for the dairy industry (because it indicates the time for the beginning of curd-cutting). Heritability of predicted

  8. Structural study of photodegraded acrylic-coated lime wood using Fourier transform infrared and two-dimensional infrared correlation spectroscopy.

    PubMed

    Popescu, Carmen-Mihaela; Simionescu, Bogdan C

    2013-06-01

    The weathering of acrylic films and acrylic-coated lime wood (Tillia cordata Mill.) were examined using Fourier transform infrared (FT-IR) and two-dimensional infrared correlation spectroscopy. The obtained results showed chemical changes induced by exposure to weathering conditions, in both films and coated wood. The observed spectral changes of the acrylic films refer to the absorption band assigned to the C-O stretching, which progressively decreases with increasing exposure time. In the spectra of treated wood samples the main signal indicating the advance of oxidation during the photodegradation exposure is the gradual increase and broadening of the band in the carbonyl region. This is due to the formation of the non-hydrogen bonded aliphatic carboxylic acids and γ-lactone structures in the acrylic resin and of the nonconjugated ketones, carboxyl groups, and lactones in wood. As a consequence, the increase of the 1734 cm(-1) band is due to the degradation of lignin from wood surface. These observations are also supported by the decreased intensities of the bands at 1598 and 1505 cm(-1), assigned to C=C of aromatic skeletal (lignin). The relative intensity of the characteristic aromatic lignin band at 1505 cm(-1) decreases up to 25% of its original value after weathering, being less than half of the value obtained for uncoated wood. Two-dimensional infrared (2D IR) correlation spectroscopy was used to identify the sequence of the modifications of the different stretching vibrations bands under the weathering conditions, the method allowing the prediction of the order of degradation reactions. The acrylic resin degradation starts with the formation of radicals by abstraction of the tertiary hydrogen atoms of the methyl acrylate units and the α-CH3 groups from the ethyl methacrylate units. The subsequent decomposition and oxidation led to the formation of alcohol groups, hydroperoxides, ketones, and/or carboxylic acid groups. The 2D IR correlation spectra of

  9. Femtosecond Stimulated Raman Spectroscopy.

    PubMed

    Dietze, Daniel R; Mathies, Richard A

    2016-05-04

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

  10. Fourier Transform Infrared (FTIR) Spectroscopy, Ultraviolet Resonance Raman (UVRR) Spectroscopy, and Atomic Force Microscopy (AFM) for Study of the Kinetics of Formation and Structural Characterization of Tau Fibrils.

    PubMed

    Ramachandran, Gayathri

    2017-01-01

    Kinetic studies of tau fibril formation in vitro most commonly employ spectroscopic probes such as thioflavinT fluorescence and laser light scattering or negative stain transmission electron microscopy. Here, I describe the use of Fourier transform infrared (FTIR) spectroscopy, ultraviolet resonance Raman (UVRR) spectroscopy, and atomic force microscopy (AFM) as complementary probes for studies of tau aggregation. The sensitivity of vibrational spectroscopic techniques (FTIR and UVRR) to secondary structure content allows for measurement of conformational changes that occur when the intrinsically disordered protein tau transforms into cross-β-core containing fibrils. AFM imaging serves as a gentle probe of structures populated over the time course of tau fibrillization. Together, these assays help further elucidate the structural and mechanistic complexity inherent in tau fibril formation.

  11. Beyond MOS and Fibers: Wide-FoV Imaging Fourier Transform Spectroscopy - an Instrumentation Proposal for the Present and Future Mexican Telescopes

    NASA Astrophysics Data System (ADS)

    Rosales-Ortega, F. F.; Castillo, E.; Sánchez, S. F.; Iglesias-Páramo, J.; Mollá, J. I. M.; Chávez, M.

    2016-10-01

    In order to extend the current suite of instruments offered in the Observatorio Astrofísico Guillermo Haro (OAGH) in Cananea, Mexico (INAOE), and to explore a second-generation instrument for the future 6.5 m Telescopio San Pedro Martir (TSPM), we propose a prototype instrument that will provide un-biased wide-field (few arcmin) spectroscopic information, with the flexibility of operating at different spectral resolutions (R˜1-104), with a spatial resolution limited by seeing, and therefore to be used in a wide range of astronomical problems. This instrument will make use of the Fourier Transform Spectroscopy technique, which has been proved to be feasible in the optical wavelength range. Here we give the basic technical description of a Fourier transform spectrograph, as well as the technical advantages and weaknesses, and the science cases in which this instrument can be implemented.

  12. Time-resolved Fourier transform infrared spectroscopy of the polarizable proton continua and the proton pump mechanism of bacteriorhodopsin.

    PubMed Central

    Wang, J; El-Sayed, M A

    2001-01-01

    Nanosecond-to-microsecond time-resolved Fourier transform infrared (FTIR) spectroscopy in the 3000-1000-cm(-1) region has been used to examine the polarizable proton continua observed in bacteriorhodopsin (bR) during its photocycle. The difference in the transient FTIR spectra in the time domain between 20 ns and 1 ms shows a broad absorption continuum band in the 2100-1800-cm(-1) region, a bleach continuum band in the 2500-2150-cm(-1) region, and a bleach continuum band above 2700 cm(-1). According to Zundel (G., J. Mol. Struct. 322:33-42), these continua appear in systems capable of forming polarizable hydrogen bonds. The formation of a bleach continuum suggests the presence of a polarizable proton in the ground state that changes during the photocycle. The appearance of a transient absorption continuum suggests a change in the polarizable proton or the appearance of new ones. It is found that each continuum has a rise time of less than 80 ns and a decay time component of approximately 300 micros. In addition, it is found that the absorption continuum in the 2100-1800-cm(-1) region has a slow rise component of 190 ns and a fast decay component of approximately 60 micros. Using these results and those of the recent x-ray structural studies of bR(570) and M(412) (H. Luecke, B. Schobert, H.T. Richter, J.-P. Cartailler, and J. K., Science 286:255-260), together with the already known spectroscopic properties of the different intermediates in the photocycle, the possible origins of the polarizable protons giving rise to these continua during the bR photocycle are proposed. Models of the proton pump are discussed in terms of the changes in these polarizable protons and the hydrogen-bonded chains and in terms of previously known results such as the simultaneous deprotonation of the protonated Schiff base (PSB) and Tyr185 and the disappearance of water molecules in the proton release channel during the proton pump process. PMID:11159463

  13. The effect of pressure on the phase transition behavior of tridecane, pentadecane, and heptadecane: A Fourier transform infrared spectroscopy study

    NASA Astrophysics Data System (ADS)

    Yamashita, Motoi; Hirao, Atsushi; Kato, Minoru

    2011-04-01

    The effect of pressure on the phase transition behavior of tridecane (C13), pentadecane (C15), and heptadecane (C17) has been investigated up to 489, 220, and 387 MPa, respectively, using Fourier transform infrared spectroscopy at 25 °C. The transition between the high pressure ordered (HPO) and high pressure rotator (HPR) phases has been observed in the pressure ranges of 270-220, 106-95, and 152-181 MPa for C13, C15, and C17, respectively, and the transition between the HPR and liquid phases was observed in the pressure ranges of 171-112, 73-47, and 43-70 MPa for C13, C15, and C17, respectively. The P1+P3 band of the methylene rocking mode exhibits factor group splitting caused by intermolecular vibrational coupling. This was observed in both the HPO and HPR phases, while the P1+P3 band did not split in the liquid phase. The separation of the peaks in the P1+P3 band changed discontinuously at the HPO-HPR and HPR-liquid phase transitions, even though the separation is known to change continuously in the transition from the liquid to the high temperature rotator (HTR) phase. In the HPR phase, the ratio of the intensities of the higher and lower frequency components in the P1+P3 doublet is roughly unity independent of pressure, while it is known to be much less than unity in the HTR phase. The separation of the P1+P3 doublet in the HPR phase is found to be larger for longer alkanes. From the intensity ratio, a large proportion of alkane molecules is believed to participate in intermolecular vibrational coupling and possess herringbone-type short-range positional order in the HPR phase. Conversely, in the HTR phase only small proportion of alkane molecules participate in intermolecular vibrational coupling. From the pressure dependence of the separation of the doublet, intermolecular vibrational coupling and herringbone-type short-range positional order is considered to change discontinuously at the HPR-liquid phase transition, while they are reported to change

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

    PubMed

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

    2012-02-01

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

  15. The potential of Fourier transform infrared spectroscopy of milk samples to predict energy intake and efficiency in dairy cows.

    PubMed

    McParland, S; Berry, D P

    2016-05-01

    Knowledge of animal-level and herd-level energy intake, energy balance, and feed efficiency affect day-to-day herd management strategies; information on these traits at an individual animal level is also useful in animal breeding programs. A paucity of data (especially at the individual cow level), of feed intake in particular, hinders the inclusion of such attributes in herd management decision-support tools and breeding programs. Dairy producers have access to an individual cow milk sample at least once daily during lactation, and consequently any low-cost phenotyping strategy should consider exploiting measureable properties in this biological sample, reflecting the physiological status and performance of the cow. Infrared spectroscopy is the study of the interaction of an electromagnetic wave with matter and it is used globally to predict milk quality parameters on routinely acquired individual cow milk samples and bulk tank samples. Thus, exploiting infrared spectroscopy in next-generation phenotyping will ensure potentially rapid application globally with a negligible additional implementation cost as the infrastructure already exists. Fourier-transform infrared spectroscopy (FTIRS) analysis is already used to predict milk fat and protein concentrations, the ratio of which has been proposed as an indicator of energy balance. Milk FTIRS is also able to predict the concentration of various fatty acids in milk, the composition of which is known to change when body tissue is mobilized; that is, when the cow is in negative energy balance. Energy balance is mathematically very similar to residual energy intake (REI), a suggested measure of feed efficiency. Therefore, the prediction of energy intake, energy balance, and feed efficiency (i.e., REI) from milk FTIRS seems logical. In fact, the accuracy of predicting (i.e., correlation between predicted and actual values; root mean square error in parentheses) energy intake, energy balance, and REI from milk FTIRS in

  16. A quantitative method to detect explosives and selected semivolatiles in soil samples by Fourier transform infrared spectroscopy

    SciTech Connect

    Clapper-Gowdy, M.; Dermirgian, J.; Robitaille, G.

    1995-06-01

    This paper describes a novel Fourier transform infrared (FTIR) spectroscopic method that can be used to rapidly screen soil samples from potentially hazardous waste sites. Samples are heated in a thermal desorption unit and the resultant vapors are collected and analyzed in a long-path gas cell mounted in a FTIR. Laboratory analysis of a soil sample by FTIR takes approximately 10 minutes. This method has been developed to identify and quantify microgram concentrations of explosives in soil samples and is directly applicable to the detection of selected volatile organics, semivolatile organics, and pesticides.

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

    NASA Astrophysics Data System (ADS)

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

    2012-11-01

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

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

    PubMed

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

    2017-03-05

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

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

    NASA Astrophysics Data System (ADS)

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

    2017-03-01

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

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

    PubMed

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

    2016-01-15

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

  1. Fourier Transform Mass Spectrometry.

    ERIC Educational Resources Information Center

    Gross, Michael L.; Rempel, Don L.

    1984-01-01

    Discusses the nature of Fourier transform mass spectrometry and its unique combination of high mass resolution, high upper mass limit, and multichannel advantage. Examines its operation, capabilities and limitations, applications (ion storage, ion manipulation, ion chemistry), and future applications and developments. (JN)

  2. Understanding and overcoming scene-change artifacts in imaging Fourier-transform spectroscopy of turbulent jet engine exhaust

    NASA Astrophysics Data System (ADS)

    Tremblay, Pierre; Gross, Kevin C.; Farley, Vincent; Chamberland, Martin; Villemaire, André; Perram, Glen P.

    2009-08-01

    Jet engine exhaust radiates strongly in the midwave infrared due to line emission from combustion byproducts such as CO2, CO, and H2O. Imaging Fourier-transform spectrometers (IFTS) have the potential to measure spatial variations in plume temperature and density. However, the turbulent flow yields rapid, stochastic fluctuations in radiance during interferometric measurements which corrupt corresponding spectra. A novel, statistics-based method of interpreting a time-sequence of interferograms collected from a stochastic blackbody source is presented which enables good estimation of the underlying temperature distribution. It is shown that the median (and various other quantiles) interferograms afford unbiased spectral estimates of temperature upon Fourier transformation, in contrast to temperature estimates based on spectra obtained from mean interferograms. This method is then applied to IFTS data (200×64 pixels at 1cm-1 resolution) of a turbulent exhaust plume from a small turbojet engine. Spatial maps of brightness temperature and estimates of turbulence-induced temperature distribution are presented.

  3. Application of Fourier-transform infrared and Raman spectroscopy to the study of the influence of orthosilicic acid on the structure of wool fibre

    NASA Astrophysics Data System (ADS)

    Wojciechowska, E.; Włochowicz, A.; Wesełucha-Birczyńska, A.

    2000-11-01

    Wool fibres obtained from Polish Merino sheep was treated with orthosilicic acid [E. Wojciechowska, A. Włochowicz, A. Wesełucha-Birczyńska, J. Mol. Struct. 511-512 (1999) 307]. The changes of the structure of keratin on the length of the hair staple, with the bottom (near skin) and the top parts separated, were analysed. The results obtained in the processes of dyeing and reducing of these fibres indicate the change in the keratin particle conformation. The changes in the structure of wool fibre were studied by means of Fourier-transform Infrared and Raman spectroscopy.

  4. A study on Fourier transform infrared spectroscopy, thermal, mechanical, NLO and laser damage properties on unidirectional Glycinium Picrate Mono Glycine crystal

    NASA Astrophysics Data System (ADS)

    Thilagavathy, S. R.; Rajesh, P.; Ramasamy, P.; Ambujam, K.

    2013-11-01

    By directional solidification, single crystal of Glycinium Picrate Mono Glycine (GPMG) was successfully grown by Sankaranarayanan-Ramasamy (SR) method. An optically transparent crystal of GPMG has been grown along <0 1 1> plane by a mixed solvent of acetone and double distilled water. The evaporation rate was controlled and a single crystal of 12 mm diameter and 35 mm length was obtained. Single crystal X-ray diffraction, Fourier Transform Infrared Spectroscopy (FTIR), thermal, mechanical, SHG and laser damage studies were carried out. The results are discussed in detail.

  5. The Marriage of Spectroscopy and Dynamics: Chirped-Pulse Fourier-Transform Mm-Wave Cp-Ft Spectroscopy in Pulsed Uniform Supersonic Flows

    NASA Astrophysics Data System (ADS)

    Abeysekera, Chamara; Oldham, James M.; Suits, Arthur G.; Park, G. Barratt; Field, Robert W.

    2012-06-01

    A new experimental scheme is presented that combines two powerful emerging technologies: chirped-pulse Fourier-transform mm-Wave spectroscopy and pulsed uniform supersonic flows. It promises a nearly universal detection method that can deliver quantitative isomer, conformer, and vibrational level specific detection, characterization of unstable reaction products and intermediates, and perform unique spectroscopic, kinetics, and dynamics measurements. Chirped-pulse Fourier-transform microwave (CP-FTMW) spectroscopy, pioneered by Pate and coworkers, allows rapid acquisition of broadband microwave spectrum through advancements in waveform generation and oscilloscope technology. This revolutionary approach has successfully been adapted to higher frequencies by the Field group at MIT. Our new apparatus will exploit amplified chirped pulses in the range of 26-40 GHz, in combination with a pulsed uniform supersonic flow from a Laval nozzle. This nozzle source, pioneered by Rowe, Sims, and Smith for low temperature kinetics studies, produces thermalized reactants at high densities and low temperatures perfectly suitable for reaction dynamics experiments studied using the CP-mmW approach. This combination of techniques shall enhance the thousand-fold improvement in data acquisition rate achieved in the CP method by a further 2-3 orders of magnitude. A pulsed flow alleviates the challenges of continuous uniform flow, e.g. large gas loads and reactant consumption rates. In contrast to other pulsed Laval systems currently in use, we will use a fast piezo valve and small chambers to achieve the desired pressures while minimizing the gas load, so that a 10 Hz repetition rate can be achieved with one turbomolecular pump. The proposed technique will be suitable for many diverse fields, including fundamental studies in spectroscopy and reaction dynamics, reaction kinetics, combustion, atmospheric chemistry, and astrochemistry. We expect a significant advancement in the ability to

  6. Fourier transform microwave spectroscopy of Ac-Ser-NH2: the role of side chain interactions in peptide folding.

    PubMed

    Cabezas, Carlos; Robben, Martinus A T; Rijs, Anouk M; Peña, Isabel; Alonso, J L

    2015-08-21

    Serine capped dipeptide N-acetyl-l-serinamide (Ac-Ser-NH2) has been investigated using Fourier transform microwave spectroscopic techniques combined with laser ablation sources. Spectral signatures originating from one dominant species have been detected in the supersonic expansion. Rotational and nuclear quadrupole coupling constants of the two (14)N nuclei have been used in the characterization of a C/γ-turn structure, which is stabilized by a CO∙∙∙HN intramolecular hydrogen bond closing a seven-membered ring. Two extra hydrogen bonds involving the polar side chain (-CH2OH) further stabilize the structure. The non-observation of C5 species, attributed to the presence of the polar side chain, is in contrast with the previous gas phase observation of the related dipeptides containing glycine or alanine residues. The A-E splitting pattern arising from the internal rotation of the methyl group has been analyzed and the internal rotation barrier has been determined.

  7. Broadband Chirped-Pulse Fourier Transform Microwave Spectroscopy and Molecular Structure of the ARGON-1-CHLORO-1-FLUOROETHYLENE Complex

    NASA Astrophysics Data System (ADS)

    Marshall, Mark D.; Leung, Helen O.

    2013-06-01

    Previous studies of argon complexes with fluoroethylenes have revealed a preference for a geometry that maximizes the contact of the argon atom with heavy atoms on the fluoroethylene. We have observed a continuation of this trend when one of the fluorine atoms is replaced by chlorine. As part of a systematic study of the effect of chlorine substitution on intermolecular interactions, we have examined the argon-1-chloro-1-fluoroethylene complex, and obtained the 5.6 - 18.1 GHz chirped-pulse Fourier transform microwave spectrum of this species. Transitions for both the ^{35}Cl and ^{37}Cl isotopologues are observed and analyzed to provide geometric parameters for this non-planar complex. The structure is found to be similar to those of analogous complexes and agrees well with ab initio predictions. Z. Kisiel, P.W. Fowler, and A.C. Legon, J. Chem. Phys. {95,} 2283 (1991).

  8. Fourier Transform Spectroscopy of theA2Σ+-X2ΠiTransition of AgO

    NASA Astrophysics Data System (ADS)

    O'Brien, L. C.; Wall, S. J.; Sieber, M. K.

    1997-05-01

    TheA2Σ+-X2Πinear-infrared electronic transition of AgO was observed for the first time. The spectrum was recorded with the high resolution Fourier transform spectrometer associated with the McMath-Pierce Solar Telescope at Kitt Peak. The excited AgO molecules were produced in a low pressure silver hollow cathode sputter source. Constants for theA2Σ+state of107AgO and109AgO and improvedX2Πiconstants for107AgO and109AgO are presented. These two states are not a unique perturber pair and they do not follow the pure precession model.

  9. Step-scan photoacoustic fourier transform and X-rays photoelectron spectroscopy of oil sands fine tailings: new structural insights.

    PubMed

    Bensebaa, F; Majid, A; Deslandes, Y

    2001-11-01

    The chemical and physical properties of clay suspensions from oil sands have profound effect not only on the bitumen extraction process but also on the tailing treatment and reclamation. Step-scan Photoacoustic Fourier Transform Infrared (S2PAS-FTIR) has been used to characterize the properties of clay suspensions. The photoacoustic spectral features of the fine solids (FS) fraction were found to vary drastically with the modulation frequency. This is attributed to the increase in the relative amount of bitumen-like matter in the bulk. A similar behavior was observed on the bi-wetted solid (BWS) fraction, in spite of the fact that the variation as a function of the modulation frequency is less significant. No such change is observed on hydrophobic solid (HPS) sample. These observations allow us to refine our pictorial image of the bitumen fraction materials structure.

  10. Step-scan Photoacoustic Fourier Transform and X-rays photoelectron spectroscopy of oil sands fine tailings: new structural insights

    NASA Astrophysics Data System (ADS)

    Bensebaa, Farid; Majid, Abdul; Deslandes, Yves

    2001-11-01

    The chemical and physical properties of clay suspensions from oil sands have profound effect not only on the bitumen extraction process but also on the tailing treatment and reclamation. Step-scan Photoacoustic Fourier Transform Infrared (S 2PAS-FTIR) has been used to characterize the properties of clay suspensions. The photoacoustic spectral features of the fine solids (FS) fraction were found to vary drastically with the modulation frequency. This is attributed to the increase in the relative amount of bitumen-like matter in the bulk. A similar behavior was observed on the bi-wetted solid (BWS) fraction, in spite of the fact that the variation as a function of the modulation frequency is less significant. No such change is observed on hydrophobic solid (HPS) sample. These observations allow us to refine our pictorial image of the bitumen fraction materials structure.

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

    PubMed

    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.

  12. The near-infrared bands of NO2 observed by high-resolution Fourier-transform spectroscopy

    NASA Astrophysics Data System (ADS)

    Orphal, J.; Dreher, S.; Voigt, S.; Burrows, J. P.; Jost, R.; Delon, A.

    1998-12-01

    Fourier-transform absorption spectra of NO2 at 298 K were recorded between 9000-15 000 cm-1 at Doppler-limited resolution (0.012 cm-1), in the region near the à 2B2-X˜ 2A1 conical intersection. The strong rovibronic bands are rather isolated and organized into polyads which can be assigned by the number of bending quanta of the à 2B2 state, corresponding to the transitions with the largest Franck-Condon factors. Around 9735 cm-1, where the origin of the à 2B2-X˜ 2A1 vibronic band system is located and up to about 11 200 cm-1, hot bands dominate the spectrum. The complexity of the spectrum increases with energy due to an increasing density of à 2B2 and X˜ 2A1 vibrational levels. The rotational structure is dense and irregular as already observed for higher bands.

  13. High-resolution Fourier transform infrared synchrotron spectroscopy of the NO2 in-plane rock band of nitromethane

    NASA Astrophysics Data System (ADS)

    Dawadi, Mahesh B.; Twagirayezu, Sylvestre; Perry, David S.; Billinghurst, Brant E.

    2015-09-01

    The high-resolution rotationally resolved Fourier-transform infrared spectrum of the NO2 in-plane rock band (440-510 cm-1) of nitromethane (CH3NO2) has been recorded using the Far-Infrared Beamline at the Canadian Light Source, with a resolution of 0.00096 cm-1. About 1773 transitions reaching the upper state levels m‧ = 0; Ka‧ ⩽ 7;J‧ ⩽ 50 have been assigned using an automated ground-state combination difference program together with the traditional Loomis-Wood approach. These data from the lowest torsional state, m‧ = 0, were fit using the six-fold torsion-rotation program developed by Ilyushin et al. (2010). The analysis reveals that the rotational energy level structure in the upper vibrational state is similar to that of the ground vibrational state, but the sign and magnitude of high-order constants are significantly changed suggesting the presence of multiple perturbations.

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

    PubMed

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

    2016-09-01

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

  15. Steerable Discrete Fourier Transform

    NASA Astrophysics Data System (ADS)

    Fracastoro, Giulia; Magli, Enrico

    2017-03-01

    Directional transforms have recently raised a lot of interest thanks to their numerous applications in signal compression and analysis. In this letter, we introduce a generalization of the discrete Fourier transform, called steerable DFT (SDFT). Since the DFT is used in numerous fields, it may be of interest in a wide range of applications. Moreover, we also show that the SDFT is highly related to other well-known transforms, such as the Fourier sine and cosine transforms and the Hilbert transforms.

  16. Fourier Transform Infrared Spectroscopy of the First CO-Stretch Overtone Band of 13CH 3OH

    NASA Astrophysics Data System (ADS)

    Predoi-Cross, Adriana; Mellau, G. C.; Lees, R. M.; Winnewisser, B. P.

    1998-06-01

    This paper presents a high-resolution Fourier transform infrared study of the first CO-stretch overtone band of13CH3OH. The spectrum has been recorded at the Justus-Liebig University, Gießsen, Germany on their Bruker IFS 120 HR Fourier transform spectrometer. We have assigned parallel subbands in the torsional staten= 0 forKvalues up to 6. Each individual subband has been fitted to aJ(J+ 1) power series expansion in order to obtain the subband origin and the state-specific energy expansion coefficients for the first CO-stretch overtone state. The average rotational constantBin the CO-stretchvCO= 2 state was found to be 0.768 cm-1, forming a smooth series with that of 0.777 cm-1obtained in thevCO= 1 state and the ground state value of 0.787 cm-1. Modeling of the excited state torsion-vibration energy level structure derived from the subband origins is then discussed and molecular parameters in thevCO= 2 state are proposed. The value obtained for the barrier height to internal rotation is 377.06 ± 0.52 cm-1, nearly indistinguishable from the value 378.65 cm-1reported for the CO-stretchvCO= 1 state. The vibrational energy is found to be 2020.9 ± 1.4 cm-1. The harmonic wavenumber for the CO-stretch vibration in13CH3OH was calculated to be ω = 1029.9 cm-1. The anharmonicity constant of this vibration is ωx= 6.5 cm-1, givingx= 6.3 × 10-3. We have also observed asymmetry-inducedKdoubling for the subbands ofAsymmetry forKvalues from 1 to 3 at sufficiently highJvalues. The size of the splitting coefficients is similar to those observed for the CO-stretch fundamental, with the exception of those for theK= 3Adoublet, where the observed splitting is about 18% larger than that for the ground and CO-stretchvCO= 1 states.

  17. Source fingerprint monitoring of air pollutants from petrochemical industry and the determination of their annual emission flux using open path Fourier transform infrared spectroscopy

    SciTech Connect

    Yih-Shiaw Huang; Shih-Yi Chang; Tai-Ly Tso

    1996-12-31

    Toxic air pollutants were investigated in several petrochemical industrial park in Taiwan using a movable open-path Fourier-transform infrared spectroscopy (FTIR). The results show the qualitative and quantitative analysis of emission gases from plants, and also provide the emission rates of various compounds. More than twenty compounds under usual operation were found from these industrial park. The concentration variation with time could be correlated exactly with the distances from the emission source along the wind direction. This means that by changing the measuring points the source of emission could be unambiguously identified. The point, area and line source (PAL) plume dispersion model has been applied to estimate the emission rate of either a point or an area source. The local atmospheric stability was determined by releasing an SF{sub 6} tracer. The origin of errors came mainly from the uncertainty of the source configuration and the variation of the meteorological condition. Through continuous measurement using a portable open-path Fourier transform infrared (POP-FTIR) spectrometer, the maximum value of the emission rate and the annual amount of emission could be derived. The emission rate of the measured toxic gases was derived by the model technique, and the results show that the emission amount is on the order of ten to hundred tons per year.

  18. Nondestructive quantification of the soluble-solids content and the available acidity of apples by Fourier-transform near-infrared spectroscopy

    SciTech Connect

    Ying Yibin; Liu Yande; Tao Yang

    2005-09-01

    This research evaluated the feasibility of using Fourier-transform near-infrared (FT-NIR) spectroscopy to quantify the soluble-solids content (SSC) and the available acidity (VA) in intact apples. Partial least-squares calibration models, obtained from several preprocessing techniques (smoothing, derivative, etc.) in several wave-number ranges were compared. The best models were obtained with the high coefficient determination (r{sup 2}) 0.940 for the SSC and a moderate r{sup 2} of 0.801 for the VA, root-mean-square errors of prediction of 0.272% and 0.053%, and root-mean-square errors of calibration of 0.261% and 0.046%, respectively. The results indicate that the FT-NIR spectroscopy yields good predictions of the SSC and also showed the feasibility of using it to predict the VA of apples.

  19. 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

  20. In-situ measurements of volatile toxic organics in indoor air using long-path Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Green, Martina; Seiber, James N.; Biermann, Heinz W.

    1993-03-01

    A Fourier transform infrared (FTIR) spectrometer interfaced to a 2.5 m base path, open multi- pass cell was used to monitor indoor air in post-fumigation dwellings. The residual chemicals studied were the fumigant, methyl bromide and its odor additive, chloropicrin (Cl3CNO2). Indoor measurements with a time resolution of 15 minutes were performed for two houses of different age. Our results indicate that the newer dwelling, which contained insulation materials, appeared to retain substantial amounts of the fumigant. The highest concentration measured for methyl bromide was 24 ppm, close to five times the allowed TLV (Threshold Limit Value) of 5 ppm. For chloropicrin, we also observed a surprising level of close to 0.4 ppm, four times the TLV of 0.1 ppm. It was noted that the concentrations were very susceptible to any air movement such as that due to door opening. Analyses utilizing the conventional adsorption-desorption/GC technique were performed simultaneously by the Worker Health and Safety Branch of the California EPA. Although the vast difference in time resolution of the two methods precludes direct comparison of the data, averaging our measurements over the same integration time indicated that the FTIR methods gives significantly higher values than those obtained by the conventional method, especially when the pollutant concentrations are low.

  1. Diffusional and vibrational dynamics of water in NaA zeolites by neutron and Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Crupi, V.; Majolino, D.; Venuti, V.

    2004-11-01

    This paper reports the most recent results of a detailed spectroscopic analysis of water confined in NaA zeolitic matrix, performed, as a function of temperature and hydration level, by means of the simultaneous use of incoherent quasi-elastic neutron scattering (IQENS) and Fourier transform infrared (FT-IR) absorption. The diffusive process reveals a rather wide distribution of relaxation times. Furthermore, we observed a Q-dependence of the mean relaxation time \\langle \\tau \\rangle which does not disagree with the mode coupling theory for associated liquids. As far as vibrational dynamics is concerned, the spectral substructure of the H2O bending (1500-1800 cm-1) andO-H stretching (3000-3800 cm-1) bands has been interpreted in the framework of actual theories for associated liquids and on the basis of previous measurements performed, by Raman scattering, on water confined in a controlled silica glass (GelSil). From a comparison of the results in these two cases, the 'structure-maker' role on confined water, played by the NaA zeolite, and the 'structure-breaker' role, played by the GelSil, have been clearly shown.

  2. Identification of fungal phytopathogens using Fourier transform infrared-attenuated total reflection spectroscopy and advanced statistical methods

    NASA Astrophysics Data System (ADS)

    Salman, Ahmad; Lapidot, Itshak; Pomerantz, Ami; Tsror, Leah; Shufan, Elad; Moreh, Raymond; Mordechai, Shaul; Huleihel, Mahmoud

    2012-01-01

    The early diagnosis of phytopathogens is of a great importance; it could save large economical losses due to crops damaged by fungal diseases, and prevent unnecessary soil fumigation or the use of fungicides and bactericides and thus prevent considerable environmental pollution. In this study, 18 isolates of three different fungi genera were investigated; six isolates of Colletotrichum coccodes, six isolates of Verticillium dahliae and six isolates of Fusarium oxysporum. Our main goal was to differentiate these fungi samples on the level of isolates, based on their infrared absorption spectra obtained using the Fourier transform infrared-attenuated total reflection (FTIR-ATR) sampling technique. Advanced statistical and mathematical methods: principal component analysis (PCA), linear discriminant analysis (LDA), and k-means were applied to the spectra after manipulation. Our results showed significant spectral differences between the various fungi genera examined. The use of k-means enabled classification between the genera with a 94.5% accuracy, whereas the use of PCA [3 principal components (PCs)] and LDA has achieved a 99.7% success rate. However, on the level of isolates, the best differentiation results were obtained using PCA (9 PCs) and LDA for the lower wavenumber region (800-1775 cm-1), with identification success rates of 87%, 85.5%, and 94.5% for Colletotrichum, Fusarium, and Verticillium strains, respectively.

  3. CF2 Detection in Radio-Frequency Ar/CHF3 Plasmas by Fourier Transform Infrared Spectroscopy

    NASA Technical Reports Server (NTRS)

    Kim, J. S.; Rao, M. V. V. S.; Cappelli, M. A.; Sharma, S. P.

    1999-01-01

    CFx radicals, in particular CF2, are instrumental in anisotropic etching of SiO2. In order to optimize the CFx radical population in a given process environment, it is imperative that we understand their production mechanism. Towards this goal, we have conducted a series of quantitative measurements of CF2 radicals in low pressure RF plasmas similar to those used in SiO2 etching. In this study, we present preliminary results for Ar/CHF3 plasmas operating at pressures ranging from 10-50 mTorr and powers ranging from 100-500 W in the GEC reference cell, modified for inductive (transformer) coupling. Fourier transform infrared (FTIR) spectroscop) is used to observe the absorption features of the CF2 radical in the 1114 cm-1 and 1096 cm-1 spectral regions. The FTIR spectrometer is equipped with a high-sensitivity mercury cadmium telluride (MCT) detector and has afixed resolution of 0.125 cm- 1. The CF2 concentrations are measured for a range of operating pressures and discharge power levels, and are compared to measurements of the relative CF2 concentrations made by mass spectrometry using the method of appearance potential for radical selectivity.

  4. Rovibrational analysis of the ethylene isotopologue 13C2D4 by high-resolution Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Tan, T. L.; Gabona, M. G.; Godfrey, Peter D.; McNaughton, Don

    2015-01-01

    The Fourier transform infrared (FTIR) spectrum of the unperturbed a-type ν12 band of 13C2D4 was recorded at an unapodized resolution of 0.0063 cm-1 between 1000 and 1140 cm-1 for a rovibrational analysis. By assigning and fitting a total of 2068 infrared transitions using a Watson's A-reduced and S-reduced Hamiltonians in the Ir representation, rovibrational constants for the upper state (ν12 = 1) up to five quartic centrifugal distortion terms were derived for the first time. The root-mean-square (rms) deviation of the fits was 0.00034 cm-1 both in the A-reduction and S-reduction Hamiltonian. The ground state rovibrational constants of 13C2D4 in the A-reduced and S-reduced Hamiltonians were also determined for the first time by a fit of 985 combination-differences from the present infrared measurements, with rms deviation of 0.00036 cm-1. The ν12 band centre of 13C2D4 was at 1069.970824(17) cm-1 and at 1069.970799(17) cm-1 for the A-reduced and S-reduced Hamiltonians respectively. The ground state constants of 13C2D4 from this experimental work are in close agreement to those derived from theoretical calculations using the B3LYP/cc-pVTZ, MP2/cc-pVTZ, and CSSD(T)/cc-pVTZ levels of theory.

  5. A study on the differences between oral squamous cell carcinomas and normal oral mucosas measured by Fourier transform infrared spectroscopy.

    PubMed

    Fukuyama, Y; Yoshida, S; Yanagisawa, S; Shimizu, M

    1999-01-01

    We investigated the differences of Fourier transform infrared (FTIR) spectra between oral squamous cell carcinoma (OSCC) and normal gingival epithelium (NGE) or normal subgingival tissue (NST). We used 15 specimens of OSCC which had not been treated before measurement and 10 of NGE or NST. We also used cultured oral squamous cell carcinoma (COSCC) and the tissue (MSCC) which massed for 3 months after the cultured oral squamous cell carcinoma was transplanted into the lower back of a rat. Those tissue spectra were compared with the purified human collagens and human keratin. One half of every tissue specimen was measured with FTIR and the other half was investigated histologically. The differences of FTIR spectra between OSCC and NGE were observed in the bands between 1431 and 1482 cm(-1) and between 1183 and 1274 cm(-1). The shoulder at 1368 cm(-1) tended to disappear in OSCC, and the peaks at 1246 and 1083 cm(-1) found in NGE tended to shift to those at 1242 and 1086 cm(-1) in OSCC, respectively. The infrared spectrum of NST was noticed to be strongly influenced by the presence of collagen. Significant differences were also observed in the second derivative FTIR spectra between OSCC and NGE. Our data suggested that this infrared technique is applicable to clinical diagnostics.

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

    PubMed

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

    2014-01-01

    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.

  7. Deprotonation of tyrosines in bacteriorhodopsin as studied by Fourier transform infrared spectroscopy with deuterium and nitrate labeling.

    PubMed

    Lin, S L; Ormos, P; Eisenstein, L; Govindjee, R; Konno, K; Nakanishi, K

    1987-12-15

    Fourier transform infrared (FTIR) difference spectra are presented for bacteriorhodopsin (BR) at low temperature. Previous FTIR measurements have identified several tyrosine residues that change their absorption characteristics between light-adapted BR and dark-adapted BR, or between intermediates K and M [Dollinger, G., Eisenstein, L., Lin, S.-L., Nakanishi, K., Odashima, K., & Termini, J. (1986) Methods Enzymol. 127, 649-662]. These changes were explained by protonation/deprotonation of tyrosine moieties and perturbation of the protein environment surrounding tyrosines. A tyrosine deprotonation was observed to occur between intermediates K and M. The present studies confine the deprotonation to being between intermediates L and M and show that no tyrosines undergo changes between the K and the L states. Evidence is presented that none of the tyrosines undergoing changes at low temperature can be assigned to tyrosine-64. The environmental changes of these tyrosines are discussed in relation to the proton pumping mechanism. Their spatial relation to the chromophore is also discussed. At least two tyrosines are suggested to reside close to the retinal binding site. The reactive groups of the nitrated tyrosine-64 are speculated to be remote from the Schiff base and the active tyrosines but can possibly interact sterically with the ionone ring of the retinal.

  8. 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.

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

    PubMed

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

    2014-08-01

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

  10. Studies on the interaction of total saponins of panax notoginseng and human serum albumin by Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Liu, Yuan; Xie, Meng-Xia; Kang, Juan; Zheng, Dong

    2003-10-01

    Total saponins of panax notoginseng (TPNS), isolated from the roots of panax notoginseng (Burk) F.H. Chen, have been considered as the main active components of San-Chi and have various therapeutical actions. Their interactions with human serum albumin have been investigated by Fourier transformed infrared spectrometry and fluorescence methods. The results showed that TPNS combined with HSA through C=O and CN groups of polypeptide chain. The drug-protein combination caused the significant loss of α-helix structure and the microenvironment changes of the tyrosine residues in protein at higher drug concentration. Combining the curve-fitting results of amide I and amide III bands, the alterations of protein secondary structure after drug complexation were quantitatively determined. The α-helix structure has a decrease of ≈6%, from 55 to 49% and the β-sheet increased ≈3%, from 23 to 26% at high drug concentration. However, no major alterations were observed for the β-turn and random coil structures up on drug-protein binding.

  11. Fourier transform infrared spectroscopy measurements of multi-phonon and free-carrier absorption in ZnO

    DOE PAGES

    Saadatkia, Pooneh; Ariyawansa, G.; Leedy, K. D.; ...

    2016-10-21

    Fourier transform infrared (FTIR) measurements were carried out on thin films and bulk single crystals of ZnO over a wide temperature range to study the free-carrier and multi-phonon infrared absorptions and the effects of hydrogen incorporation on these properties. Aluminum-doped ZnO thin films were deposited on quartz substrates using atomic-layer deposition (ALD) and sol–gel methods. Hall-effect measurements showed that the ALD films have a resistivity of ρ = 1.11 × 10–3 Ω cm, three orders of magnitude lower than sol–gel films (ρ = 1.25 Ω cm). This result is consistent with the significant difference in their free-carrier absorption as revealedmore » by FTIR spectra obtained at room temperature. By reducing the temperature to 80 K, the free carriers were frozen out, and their absorption spectrum was suppressed. From the FTIR measurements on ZnO single crystals that were grown by the chemical vapor transport method, we identified a shoulder around 3350 cm–1 and associated it with the presence of two or more hydrogen ions in a Zn vacancy. After reducing the hydrogen level in the crystal, the measurements revealed the multi-phonon absorption of ZnO in the range of 700–1200 cm–1. Furthermore, this study shows that the multi-phonon absorption bands can be completely masked by the presence of a large concentration of hydrogen in the crystals.« less

  12. Applications of microstructured silicon wafers as internal reflection elements in attenuated total reflection Fourier transform infrared spectroscopy.

    PubMed

    Schumacher, Henrik; Künzelmann, Ulrich; Vasilev, Boris; Eichhorn, Klaus-Jochen; Bartha, Johann W

    2010-09-01

    A novel internal reflection element (IRE) for attenuated total reflection Fourier transform infrared (ATR-FT-IR) spectral acquisition is introduced and applied for several surface-sensitive measurements. It is based on microstructured double-side-polished (100) silicon wafers with v-shaped grooves of {111} facets on their backside. These facets of the so-called "microstructured single-reflection elements" (mSRE) are formed by a crystal-oriented anisotropic wet etching process within a conventional wafer structuring process. They are used to couple infrared radiation into and out of the IRE. In contrast to the application of the commonly used silicon multiple-reflection elements (MRE), the new elements provide single-reflection ATR measurements at the opposite wafer side by using simple reflection accessories without any special collimation. Due to the short light path, the spectral range covers the entire mid-infrared region with a high optical throughput, including the range of silicon lattice vibrations from 300 to 1500 cm(-1). In addition to typical ATR applications, i.e., the measurement of bulk liquids and soft materials, the new reflection elements can be effectively used and customer-specifically designed for in situ and ex situ investigations of aqueous solutions, thin films, and monolayers on Si. Examples presented in this article are in situ etching of native as well as thermal SiO(2) and characterization of polydimethylsiloxane (PDMS) films on Si under various measuring conditions.

  13. Rapid method for determining malondialdehyde as secondary oxidation product in palm olein system by Fourier transform infrared spectroscopy.

    PubMed

    Mirghani, M E S; Che Man, Y B; Jinap, S; Baharin, B S; Bakar, J

    2002-01-01

    A simple and rapid Fourier transform infrared (FTIR) spectroscopic method has been developed for the quantitative determination of malondialdehyde as secondary oxidation product in a palm olein system. The FTIR method was based on a sodium chloride transmission cell and utilised a partial least square statistical approach to derive a calibration model. The frequency region combinations that gave good calibration were 2900-2800, and 1800-1600 cm-1. The precision and accuracy, in the range 0-60 mumol malondialdehyde/kg oil, were comparable to those of the modified distillation method with a coefficient of determination (r2) of 0.9891 and standard error of calibration of 1.49. The calibration was cross-validated and produced an r2 of 0.9786 and standard error of prediction of 2.136. The results showed that the FTIR method is versatile, efficient and accurate, and suitable for routine quality control analysis with the result obtainable in about 2 min from a sample of less than 2 mL.

  14. Determination of acetone in cow milk by Fourier transform infrared spectroscopy for the detection of subclinical ketosis.

    PubMed

    Heuer, C; Luinge, H J; Lutz, E T; Schukken, Y H; van der Maas, J H; Wilmink, H; Noordhuizen, J P

    2001-03-01

    Fourier transform infrared analysis (FTIR) was used in combination with partial least squares regression (PLS) to predict the concentration of acetone in milk. FTIR spectra were compared with results of a gas-chromatographic head space method. Principal component analysis of whole spectra (3000 to 1000 cm(-1)) suggested to reduce the spectrum of analysis for acetone to 1450 to 1200 cm(-1). A second derivative was applied to the spectra to remove baseline effects and further enhance the spectral features. Full cross-validation was used to compare the reference with predicted acetone concentrations of samples not included in model development. PLS applied to the full spectral range resulted in a complex 19-factor model with a cross-validation error of 0.22 mM. After reducing the spectrum and taking the second derivative, we obtained a model with seven factors that yielded a cross-validation error of 0.21 mM. This compares favorably with a previously reported model with 20 factors and an error of 0.25 mM. Using PLS predictions to identify cows with subclinical ketosis resulted in 95 to 100% sensitivity and 96 to 100% specificity when the threshold for subclinical ketosis was 0.4 to 1.0 mM. The corresponding positive predictive values were > or = 76% and the negative predictive values > 98% throughout an assumed range of subclinical ketosis prevalence of 10 to 30%.

  15. Fourier Transform Infrared Spectroscopy Measurements of Multi-phonon and Free-Carrier Absorption in ZnO

    NASA Astrophysics Data System (ADS)

    Saadatkia, Pooneh; Ariyawansa, G.; Leedy, K. D.; Look, D. C.; Boatner, L. A.; Selim, F. A.

    2016-12-01

    Fourier transform infrared (FTIR) measurements were carried out on thin films and bulk single crystals of ZnO over a wide temperature range to study the free-carrier and multi-phonon infrared absorptions and the effects of hydrogen incorporation on these properties. Aluminum-doped ZnO thin films were deposited on quartz substrates using atomic-layer deposition (ALD) and sol-gel methods. Hall-effect measurements showed that the ALD films have a resistivity of ρ = 1.11 × 10-3 Ω cm, three orders of magnitude lower than sol-gel films ( ρ = 1.25 Ω cm). This result is consistent with the significant difference in their free-carrier absorption as revealed by FTIR spectra obtained at room temperature. By reducing the temperature to 80 K, the free carriers were frozen out, and their absorption spectrum was suppressed. From the FTIR measurements on ZnO single crystals that were grown by the chemical vapor transport method, we identified a shoulder around 3350 cm-1 and associated it with the presence of two or more hydrogen ions in a Zn vacancy. After reducing the hydrogen level in the crystal, the measurements revealed the multi-phonon absorption of ZnO in the range of 700-1200 cm-1. This study shows that the multi-phonon absorption bands can be completely masked by the presence of a large concentration of hydrogen in the crystals.

  16. LED-based Fourier transform spectroscopy of H2 16O in the range 15500-16000 cm-1

    NASA Astrophysics Data System (ADS)

    Sinitsa, L. N.; Serdyukov, V. I.; Vasil'chenko, S. S.; Bykov, A. D.; Shcherbakov, A. P.; Polovtseva, E. R.; Kalinin, K. V.

    2015-05-01

    The vibrational-rotational absorption spectrum of water vapor within the range 15500-16000 cm-1 is measured and analyzed. The spectrum is recoded with an IFS-125M Fourier transform spectrometer with a resolution of 0.03 cm-1, at pressure of 25 mbar, at a temperature of 24°C, and at an optical path length of 34.8 m. The measurements are performed using a multipass White cell with a base length of 60 cm. A light-emitting diode is used as a radiation source. The signal-to-noise ratio is about 104, which makes it possible to measure the parameters of lines with intensities on the order of 10-27 cm/molecule. The centers, intensities, and half-widths of lines are determined by fitting the Voigt profile parameters to measured data set by the least squares method. A list of more than 430 lines is formed based on the analysis of the spectrum. The obtained results are compared with calculated and experimental data of other authors.

  17. LED-based Fourier transform spectroscopy of H218O in the 15,000-16,000 cm-1 range

    NASA Astrophysics Data System (ADS)

    Mikhailenko, S. N.; Serdyukov, V. I.; Sinitsa, L. N.

    2015-05-01

    The spectrum of Н218О has been recorded between 15,000 and 16,000 cm-1 by a Fourier transform spectrometer with spectral resolutions of 0.03 cm-1 and 0.05 cm-1 using high luminance LED light sources and a 60-cm multipath cell with a path length of 1920 and 3480 cm. A high signal-to-noise ratio (S/N=10,000) enabled us to register more than 1500 water vapor lines with intensities 1.0×10-27 to 2.2×10-24 cm/molecule at 296 K. 426 rotational-vibrational levels of the H218O molecule were assigned to eleven vibrational states: (014), (033), (052), (113), (132), (151), (212), (231), (311), (330) and (410). 72 Rotational-vibrational levels of the H217O molecule were assigned to six vibrational states: (014), (033), (113), (212), (311) and (410). An extended set of H218O transitions in the 15,000-16,000 cm-1 range was generated using the obtained energy level list and the results of a variational intensity calculation.

  18. LED-based Fourier-transform spectroscopy of H2 18O in the range 15000-15700 cm-1

    NASA Astrophysics Data System (ADS)

    Mikhailenko, S. N.; Serdyukov, V. I.; Sinitsa, L. N.; Vasilchenko, S. S.

    2013-12-01

    The spectrum of H2 18O in the range 15000-15700 cm-1 has been recorded for the first time on a Fourier-transform spectrometer using a high-brightness light-emitting diode as a radiation source. The measurements have been conducted at room temperature with a resolution of 0.05 cm-1. A threshold sensitivity in absorption of 2 × 10-7 cm-1 has been achieved due to both the use of a light-emitting diode and optimization of the multipass cell with a base length of 60 cm, which ensured a 19.2-m length of the absorbing layer. A high signal-to-noise ratio ( S/ N = 2000-10000) made it possible to record about 670 water-vapor lines with intensities of 1.0 × 10-26-2.2 × 10-24 cm/mol at 296 K. The energies of 265 vibrational-rotational levels of the H2 18O molecule are determined and attributed to seven vibrational states, namely, (033), (113), (212), (231), (311), (330), and (410).

  19. Fourier Transform Infrared Spectroscopy of the A1Π- X1Σ + System of MgO

    NASA Astrophysics Data System (ADS)

    Kagi, E.; Hirano, T.; Takano, S.; Kawaguchi, K.

    1994-11-01

    The gas-phase infrared absorption spectrum of the A1Π- X1Σ + system of MgO was observed in the 2700-5400 cm -1 region with a high-resolution Fourier transform infrared spectrometer. The MgO molecule was produced in a reaction of Mg vapor with N 2O. The observed 501 spectral lines were assigned to five vibrational bands, vA- vX = 1-0 2-0, 3-0, 2-1, and 0-1 of 24MgO. These lines were analyzed to determine the band origins, the rotational, centrifugal distortion, and Λ-type doubling constants in the A1Π state. The term value Te of the A1Π state was derived to be 3563.8377 (74) cm -1, with one standard deviation in parentheses. The rotational levels in the A1Π state were found to be perturbed by those of the vibrational levels of the X1Σ + state through rotational-electronic interaction, and the analysis of the perturbation was carried out to determine the interaction constants. The spectra of the vA- vX = 1-0 bands of the isotopic species, 25MgO and 26MgO, wer also observed and analyzed.

  20. Fourier Transform Infrared (FTIR) Spectroscopy as a Utilitarian Tool for the Routine Determination of Acidity in Ester-Based Oils.

    PubMed

    Meng, Xianghe; Li, Lei; Ye, Qin; van de Voort, Frederik

    2015-09-23

    A primary Fourier transform infrared (FTIR) method capable of determining acidity in ester-based oils is described and evaluated. Absolute free fatty acid (%FFA) and acid value (AV) calibrations were devised by spiking oleic acid into a refined, acid-free oil and measuring ν COO(-) at ∼ 1569 and ν phenolate(-) at ∼ 1588 cm(-1), respectively, in the second-derivative differential spectra. The FTIR acidity predictions were compared to the AOCS titrimetric method using acid mixtures as well as acid containing used vendor oils of undefined makeup and provenance, using two spectroscopically divergent reference oils as AC0. Relative to the AOCS reference method, the FTIR procedure was found to be both more accurate (± 0.107 vs ± 0.122) and reproducible (± 0.025 vs ± 0.077) in determining %FFA and similar in predicting AV. The FTIR phenolate method overcomes a variety of limitations of earlier FTIR-based methods, being particularly simple and well suited to routine, semiautomated acidity analysis of ester-based oils using a basic FTIR spectrometer.

  1. Low-level laser therapy on MCF-7 cells: a micro-Fourier transform infrared spectroscopy study

    NASA Astrophysics Data System (ADS)

    Magrini, Taciana D.; dos Santos, Nathalia Villa; Milazzotto, Marcella Pecora; Cerchiaro, Giselle; da Silva Martinho, Herculano

    2012-10-01

    Low-level laser therapy (LLLT) is an emerging therapeutic approach for several clinical conditions. The clinical effects induced by LLLT presumably scale from photobiostimulation/photobioinhibition at the cellular level to the molecular level. The detailed mechanism underlying this effect remains unknown. This study quantifies some relevant aspects of LLLT related to molecular and cellular variations. Malignant breast cells (MCF-7) were exposed to spatially filtered light from a He-Ne laser (633 nm) with fluences of 5, 28.8, and 1000 mJ/cm2. The cell viability was evaluated by optical microscopy using the Trypan Blue viability test. The micro-Fourier transform infrared technique was employed to obtain the vibrational spectra of each experimental group (control and irradiated) and identify the relevant biochemical alterations that occurred due to the process. It was observed that the red light influenced the RNA, phosphate, and serine/threonine/tyrosine bands. We found that light can influence cell metabolism depending on the laser fluence. For 5 mJ/cm2, MCF-7 cells suffer bioinhibition with decreased metabolic rates. In contrast, for the 1 J/cm2 laser fluence, cells present biostimulation accompanied by a metabolic rate elevation. Surprisingly, at the intermediate fluence, 28.8 mJ/cm2, the metabolic rate is increased despite the absence of proliferative results. The data were interpreted within the retrograde signaling pathway mechanism activated with light irradiation.

  2. Passive Fourier-transform infrared spectroscopy of chemical plumes: an algorithm for quantitative interpretation and real-time background removal

    NASA Astrophysics Data System (ADS)

    Polak, Mark L.; Hall, Jeffrey L.; Herr, Kenneth C.

    1995-08-01

    We present a ratioing algorithm for quantitative analysis of the passive Fourier-transform infrared spectrum of a chemical plume. We show that the transmission of a near-field plume is given by tau plume = (Lobsd - Lbb-plume)/(Lbkgd - Lbb-plume), where tau plume is the frequency-dependent transmission of the plume, L obsd is the spectral radiance of the scene that contains the plume, Lbkgd is the spectral radiance of the same scene without the plume, and Lbb-plume is the spectral radiance of a blackbody at the plume temperature. The algorithm simultaneously achieves background removal, elimination of the spectrometer internal signature, and quantification of the plume spectral transmission. It has applications to both real-time processing for plume visualization and quantitative measurements of plume column densities. The plume temperature (Lbb-plume ), which is not always precisely known, can have a profound effect on the quantitative interpretation of the algorithm and is discussed in detail. Finally, we provide an illustrative example of the use of the algorithm on a trichloroethylene and acetone plume.

  3. Comparison of field portable measurements of ultrafine TiO2: X-ray fluorescence, laser-induced breakdown spectroscopy, and Fourier-transform infrared spectroscopy.

    PubMed

    LeBouf, Ryan F; Miller, Arthur L; Stipe, Christopher; Brown, Jonathan; Murphy, Nate; Stefaniak, Aleksandr B

    2013-06-01

    Laboratory measurements of ultrafine titanium dioxide (TiO2) particulate matter loaded on filters were made using three field portable methods (X-ray fluorescence (XRF), laser-induced breakdown spectroscopy (LIBS), and Fourier-transform infrared (FTIR) spectroscopy) to assess their potential for determining end-of-shift exposure. Ultrafine TiO2 particles were aerosolized and collected onto 37 mm polycarbonate track-etched (PCTE) filters in the range of 3 to 578 μg titanium (Ti). Limit of detection (LOD), limit of quantification (LOQ), and calibration fit were determined for each measurement method. The LOD's were 11.8, 0.032, and 108 μg Ti per filter, for XRF, LIBS, and FTIR, respectively and the LOQ's were 39.2, 0.11, and 361 μg Ti per filter, respectively. The XRF calibration curve was linear over the widest dynamic range, up to the maximum loading tested (578 μg Ti per filter). LIBS was more sensitive but, due to the sample preparation method, the highest loaded filter measurable was 252 μg Ti per filter. XRF and LIBS had good predictability measured by regressing the predicted mass to the gravimetric mass on the filter. XRF and LIBS produced overestimations of 4% and 2%, respectively, with coefficients of determination (R(2)) of 0.995 and 0.998. FTIR measurements were less dependable due to interference from the PCTE filter media and overestimated mass by 2% with an R(2) of 0.831.

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

    PubMed

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

    2012-06-01

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

  5. The Structure and Molecular Parameters of Camphene Determined by Fourier Transform Microwave Spectroscopy and Quantum Chemical Calculations

    NASA Astrophysics Data System (ADS)

    Neeman, Elias M.; Dréan, Pascal; Huet, T. R.

    2016-06-01

    The emission of volatile organic compounds, from plants has strong revelance for plant physiology, plant ecology and atmospheric chemistry. Camphene (C10H16) is a bicyclic monoterpene which is emitted in the atmosphere by biogenic sources. The structure of the unique stable conformer was optimized using density functional theory and ab initio calculations. The rotational spectrum of camphene was recorded in a supersonic jet expansion with a Fourier transform microwave spectrometer over the range 2-20 GHz. Signals from the parent species and from the ten 13C isotopomers were observed in natural abundance. The rotational and centrifugal distortion parameters were fitted to a Watson's Hamiltonian in the A-reduction. A magnetic hyperfine structure associated with the pairs of hydrogen nuclei in the methylene groups was observed and modeled.The rotational constants coupled to the equilibrium structure calculations were used to determine the r_0 and the r_m(1) gas-phase geometries of the carbon skeleton. The present work provides the first spectroscopic characterization of camphene in the gas phase and these results are also relevant for ozonolysis kinetics study through Criegee intermediates. R. Baraldi, F. Rapparini, O. Facini, D. Spano and P. Duce, Journal of Mediterranean Ecology, Vol.6, No.1, (2005). A. Bracho-Nunez, N. M. Knothe, S. Welter, M. Staudt, W. R. Costa, M. A. R. Liberato, M. T. F. Piedade, and J. Kesselmeier Biogeosciences, 10, 5855-5873, (2013). Minna Kivimäenpää, Narantsetseg Magsarjav, Rajendra Ghimire, Juha-Matti Markkanen, Juha Heijari, Martti Vuorinen and Jarmo K. Holopainen, Atmospheric Environment, 60, 477-485, (2012). R.C. de M. Oliveira and G. F. Bauerfeldt, J. Phys. Chem. A, 119 2802-2812 (2015)

  6. Fourier transform infrared spectroscopy measurements of multi-phonon and free-carrier absorption in ZnO

    SciTech Connect

    Saadatkia, Pooneh; Ariyawansa, G.; Leedy, K. D.; Look, D. C.; Boatner, L. A.; Selim, F. A.

    2016-10-21

    Fourier transform infrared (FTIR) measurements were carried out on thin films and bulk single crystals of ZnO over a wide temperature range to study the free-carrier and multi-phonon infrared absorptions and the effects of hydrogen incorporation on these properties. Aluminum-doped ZnO thin films were deposited on quartz substrates using atomic-layer deposition (ALD) and sol–gel methods. Hall-effect measurements showed that the ALD films have a resistivity of ρ = 1.11 × 10–3 Ω cm, three orders of magnitude lower than sol–gel films (ρ = 1.25 Ω cm). This result is consistent with the significant difference in their free-carrier absorption as revealed by FTIR spectra obtained at room temperature. By reducing the temperature to 80 K, the free carriers were frozen out, and their absorption spectrum was suppressed. From the FTIR measurements on ZnO single crystals that were grown by the chemical vapor transport method, we identified a shoulder around 3350 cm–1 and associated it with the presence of two or more hydrogen ions in a Zn vacancy. After reducing the hydrogen level in the crystal, the measurements revealed the multi-phonon absorption of ZnO in the range of 700–1200 cm–1. Furthermore, this study shows that the multi-phonon absorption bands can be completely masked by the presence of a large concentration of hydrogen in the crystals.

  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. Satellite Characterization of Biomass Burning: Fourier Transform Infrared Spectroscopy (FTIR) and Scanning Electron Microscope Study of Combustion Experiments

    NASA Astrophysics Data System (ADS)

    Padilla, D.; Steiner, J. C.

    2005-12-01

    Fourier Transform Infrared (FTIR) examination of the combustion products of selected forest materials using a meeker burner flame at temperatures up to 500 degrees Celsius produces a cluster of broad distinct peaks throughout the 400 to 4000 cm-1 wavenumber interval. Distinct bands bracketed by wavenumbers 400-700, 1500-1700, 2200-2400 and 3300-3600 cm-1 show variable intensity with an average difference between the least absorbing and most strongly absorbing species of approximately fifty percent. Given that spectral band differences of ten percent are within the range of modern satellite spectrometers, these band differences are of potential value for discriminating between fires that are impacting a range of vegetation types. Corresponding scanning electron microscope and energy dispersive micro-chemical (SEM/ED) analysis establishes that the evolved soot particles exhibit a characteristic rounded morphology, are carbon rich and host a wide range of adsorbed elements, including calcium, aluminum, potassium, silicon, sulfur and trace nitrogen. Combustion experiments involving leaves and branches as a subset of the biomass experiments at 200-500 degrees Celsius yield a similar broad background, but with peak shifts for maxima residing at less than 1700 cm-1. Additional peaks appear in the ranges 1438-1444, 875 and 713 cm-1. These peak are of potential use for discriminating between hot and smoldering fires, and between soot and smoke yields from green woods and whole-wood or lumber. The spectral shifts noted for low temperature smoldering conditions are in the vicinity of those cited for green vegetation and may not be resolved by present satellite platforms. Nevertheless, the experimental peak data set is of potential use for discriminating between a conflagration or accentuated fire and one characterized by smoldering at low temperature. SEM/ED analysis of the combusted leaf, branch, bark and various crown assemblages yields comparable morphological and

  9. Quantification of trans-1,4-polyisoprene in Eucommia ulmoides by fourier transform infrared spectroscopy and pyrolysis-gas chromatography/mass spectrometry.

    PubMed

    Takeno, Shinya; Bamba, Takeshi; Nakazawa, Yoshihisa; Fukusaki, Eiichiro; Okazawa, Atsushi; Kobayashi, Akio

    2008-04-01

    Commercial development of trans-1,4-polyisoprene from Eucommia ulmoides Oliver (EU-rubber) requires specific knowledge on selection of high-rubber-content lines and establishment of agronomic cultivation methods for achieving maximum EU-rubber yield. The development can be facilitated by high-throughput and highly sensitive analytical techniques for EU-rubber extraction and quantification. In this paper, we described an efficient EU-rubber extraction method, and validated that the accuracy was equivalent to that of the conventional Soxhlet extraction method. We also described a highly sensitive quantification method for EU-rubber by Fourier transform infrared spectroscopy (FT-IR) and pyrolysis-gas chromatography/mass spectrometry (PyGC/MS). We successfully applied the extraction/quantification method for study of seasonal changes in EU-rubber content and molecular weight distribution.

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

    NASA Astrophysics Data System (ADS)

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

    2014-05-01

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

  11. Morphological study into the temperature dependence of solid ammonia under astrochemical conditions using vacuum ultraviolet and Fourier-transform infrared spectroscopy.

    PubMed

    Dawes, Anita; Mukerji, Robin J; Davis, Michael P; Holtom, Philip D; Webb, Sarah M; Sivaraman, Bhalamurugan; Hoffmann, Søren V; Shaw, David A; Mason, Nigel J

    2007-06-28

    The authors present the results of a morphological study of solid ammonia using both Fourier-transform infrared and vacuum ultraviolet (VUV) spectroscopy. Dramatic changes in the VUV and infrared spectra at temperatures between 65 and 85 K provide a deeper insight into the structure of ammonia ice particularly with the observation of an exciton transition at 194 nm (6.39 eV) in the VUV spectrum, revealing a structure that is composed of crystallites. A complementary structure is observed in the IR spectrum at 1100 cm(-1) which is assigned to the symmetric deformation of ammonia molecules at the surfaces of the crystallites. Such spectral signatures may be used to identify the environment within which the ammonia ice is formed and provide a new route for obtaining information on the physical and chemical conditions occurring within the interstellar medium, on the surfaces of planetary bodies, and in Kuiper belt objects.

  12. Origin identification of dried distillers grains with solubles using attenuated total reflection Fourier transform mid-infrared spectroscopy after in situ oil extraction.

    PubMed

    Vermeulen, Ph; Fernández Pierna, J A; Abbas, O; Dardenne, P; Baeten, V

    2015-12-15

    The ban on using processed animal proteins in feedstuffs led the feed sector to look for other sources of protein. Dried distillers grains with solubles (DDGS) could be considered as an important source in this regard. They are imported into Europe mainly for livestock feed. Identifying their origin is essential when labelling is missing and for feed safety, particularly in a crisis situation resulting from contamination. This study investigated applying attenuated total reflection Fourier transform mid-infrared spectroscopy (ATR-FT-MIR) to the oil fraction extracted from samples in situ in order to identify the origin of DDGS. The use of spectroscopic and chemometric tools enabled the botanical and geographical origins of DDGS, as well as the industrial process used to produce them, to be identified. The models developed during the study provided a classification higher than 95% using an external validation set.

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

    PubMed

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

    2011-04-27

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

  14. Textured and smooth breast implants: is there a difference in the chemical structure of silicone?: an analysis with fourier transformation infrared and attenuated total reflectance spectroscopy.

    PubMed

    Persichetti, Paolo; Tenna, Stefania; Delfino, Sergio; Abbruzzese, Franca; Trombetta, Marcella; Scuderi, Nicolò

    2009-10-01

    Scientific controversy concerning silicone and its biocompatibility has been ongoing for the last 10 years. This study on textured and smooth silicone breast implant shells using fourier transformation infrared spectroscopy associated with attenuated total reflectance cells aimed to identify eventual chemical modifications of silicone induced by texturization. The surfaces of 8 new implants produced by 2 well-known manufactures have been taken into consideration. A sample 1 cm2 has been harvested from the anterior and posterior sides of textured and smooth shells. Infrared spectra were then recorded, evaluated, and compared with the reference spectrum of pure silicone. Potentially reactive groups, known as silanols, were identified, in all shells, intensity increasing in textured implants (P < 0.05), whereas no silanols were detected in the spectrum of pure silicone. These results suggest that polar groups, present in manipulated silicone might influence capsula formation.

  15. Ambient formic acid in southern California air: A comparison of two methods, Fourier transform infrared spectroscopy and alkaline trap-liquid chromatography with UV detection

    SciTech Connect

    Grosjean, D. ); Tuazon, E.C. ); Fujita, E. )

    1990-01-01

    Formic acid is an ubiquitous component of urban smog. Sources of formic acid in urban air include direct emissions from vehicles and in situ reaction of ozone with olefins. Ambient levels of formic acid in southern California air were first measured some 15 years ago by Hanst et al. using long-path Fourier transform infrared spectroscopy (FTIR). All subsequent studies of formic acid in the Los Angeles area have involved the use of two methods, either FTIR or collection on alkaline traps followed by gas chromatography, ion chromatography, or liquid chromatography analysis with UV detection, ATLC-UV. The Carbon Species Methods Comparison Study (CSMCS), a multilaboratory air quality study carried out in August 1986 at a southern California smog receptor site, provided an opportunity for direct field comparison of the FTIR and alkaline trap methods. The results of the comparison are presented in this brief report.

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

    PubMed

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

    2014-05-01

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

  17. Laboratory detections of SiC{sub 2}N and SiC{sub 3}N by Fourier transform microwave spectroscopy

    SciTech Connect

    Umeki, Hiroya; Nakajima, Masakazu; Endo, Yasuki

    2014-11-14

    Two silicon-bearing carbon chain radicals, SiC{sub 2}N and SiC{sub 3}N, were detected in the laboratory by Fourier transform microwave spectroscopy. Molecular constants including the hyperfine coupling constants have been determined for the two radicals in the ground electronic states. The SiC{sub 2}N and SiC{sub 3}N radicals have linear structures in the {sup 2}Π ground electronic states with inverted and regular fine structures, respectively, as are the cases for their isoelectronic radicals, SiC{sub 3}H and SiC{sub 4}H, indicating that the SiC{sub n}N radicals have similar electronic structures to the SiC{sub n+1}H radicals. The electronic structures of SiC{sub 2}N and SiC{sub 3}N in the ground states are discussed on the basis of the experimentally determined molecular constants.

  18. 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

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

    PubMed

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

    2013-10-01

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

  20. Millimeter-Wave Spectroscopy for Analytical Chemistry: Thermal Evolution of Low Volatility Impurities and Detection with a Fourier Transform Molecular Rotational Resonance Spectrometer (tev Ft-Mrr

    NASA Astrophysics Data System (ADS)

    Harris, Brent; Fields, Shelby S.; Neill, Justin L.; Pulliam, Robin; Muckle, Matt; Pate, Brooks

    2016-06-01

    Recent advances in Fourier transform millimeter-wave spectroscopy techniques have renewed the application reach of molecular rotational spectroscopy for analytical chemistry. We present a sampling method for sub ppm analysis of low volatility impurities by thermal evolution from solid powders using a millimeter-wave Fourier transform molecular rotational resonance (FT-MRR) spectrometer for detection. This application of FT-MRR is relevant to the manufacturing of safe oral pharmaceuticals. Low volatility impurities can be challenging to detect at 1 ppm levels with chromatographic techniques. One such example of a potentially mutagenic impurity is acetamide (v.p. 1 Torr at 40 C, m.p. 80 C). We measured the pure reference spectrum of acetamide by flowing the sublimated vapor pressure of acetamide crystals through the FT-MRR spectrometer. The spectrometer lower detection level (LDL) for a broadband (> 20 GHz, 10 min.) spectrum is 300 nTorr, 30 pmol, or 2 ng. For a 50 mg powder, perfect sample transfer efficiency can yield a w/w % detection limit of 35 ppb. We extended the sampling method for the acetamide reference measurement to an acetaminophen sample spiked with 5000 ppm acetamide in order to test the sample transfer efficiency when liberated from an pharmaceutical powder. A spectral reference matching algorithm detected the presence of several impurities including acetaldehyde, acetic acid, and acetonitrile that evolved at the melting point of acetaminophen, demonstrating the capability of FT-MRR for identification without a routine chemical standard. The method detection limit (MDL) without further development is less than 10 ppm w/w %. Resolved FT-MRR mixture spectra will be presented with a description of sampling methods.

  1. Differentiation of Asian ginseng, American ginseng and Notoginseng by Fourier transform infrared spectroscopy combined with two-dimensional correlation infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Lu, Guang-hua; Zhou, Qun; Sun, Su-qin; Leung, Kelvin Sze-yin; Zhang, Hao; Zhao, Zhong-zhen

    2008-07-01

    The herbal materials of Asian ginseng (the root of Panax ginseng), American ginseng (the root of Panax quinquefolius) and Notoginseng (the root of Panax notoginseng) were differentiated by conventional Fourier transform infrared spectroscopy (1D-FTIR) and two-dimensional (2D) correlation FTIR applying a thermal perturbation. Altogether 30 samples were collected and analyzed. Their entire 1D-FTIR spectra in the range of 4000-400 cm -1 and 2D-FTIR spectra in the region of 850-1530 cm -1 were generally similar based on the peaks position and intensities. This indicated the chemical constituents in these species of herbs were not distinctively different. However, variation in peak intensity were observed at about 1640 cm -1, 1416 cm -1, 1372 cm -1 and 1048 cm -1 in the 1D-FTIR spectra among these species for their ease differentiation. Clustering analysis of 1D-FTIR showed that these species located in different clusters. Much difference in their second derivative FTIR pattern among the three species also provided information for easy differentiation. These species of herbs were further identified based on the positions and intensities of relatively strong auto-peaks, positive or negative cross-peaks in their 2D-FTIR spectra. The findings provide a rapid and new operational procedure for the differentiation of these notable herbs. The visual and colorful 2D-FTIR spectra can provide dynamic structural information of chemical components in analyte and demonstrated as a powerful and useful approach for herbs identification.

  2. Adsorption of amino acids (ALA, CYS, HIS, MET) on zeolites: fourier transform infrared and Raman spectroscopy investigations.

    PubMed

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

    2011-06-01

    Minerals adsorb more amino acids with charged R-groups than amino acids with uncharged R-groups. Thus, the peptides that form from the condensation of amino acids on the surface of minerals should be composed of amino acid residues that are more charged than uncharged. However, most of the amino acids (74%) in today's proteins have an uncharged R-group. One mechanism with which to solve this paradox is the use of organophilic minerals such as zeolites. Over the range of pH (pH 2.66-4.50) used in these experiments, the R-group of histidine (His) is positively charged and neutral for alanine (Ala), cysteine (Cys), and methionine (Met). In acidic hydrothermal environments, the pH could be even lower than those used in this study. For the pH range studied, the zeolites were negatively charged, and the overall charge of all amino acids was positive. The conditions used here approximate those of prebiotic Earth. The most important finding of this work is that the relative concentrations of each amino acid (X=His, Met, Cys) to alanine (X/Ala) are close to 1.00. This is an important result with regard to prebiotic chemistry because it could be a solution for the paradox stated above. Pore size did not affect the adsorption of Cys and Met on zeolites, and the Si/Al ratio did not affect the adsorption of Cys, His, and Met. ZSM-5 could be used for the purification of Cys from other amino acids (Student-Newman-Keuls test, p<0.05), and mordenite could be used for separation of amino acids from each other (Student-Newman-Keuls test, p<0.05). As shown by Fourier transform infrared (FT-IR) spectra, Ala interacts with zeolites through the [Formula: see text] group, and methionine-zeolite interactions involve the COO, [Formula: see text], and CH(3) groups. FT-IR spectra show that the interaction between the zeolites and His is weak. Cys showed higher adsorption on all zeolites; however, the hydrophobic Van der Waals interaction between zeolites and Cys is too weak to produce any

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

    NASA Astrophysics Data System (ADS)

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

    2011-06-01

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

  4. Fourier Transform Spectrometer System

    NASA Technical Reports Server (NTRS)

    Campbell, Joel F. (Inventor)

    2014-01-01

    A Fourier transform spectrometer (FTS) data acquisition system includes an FTS spectrometer that receives a spectral signal and a laser signal. The system further includes a wideband detector, which is in communication with the FTS spectrometer and receives the spectral signal and laser signal from the FTS spectrometer. The wideband detector produces a composite signal comprising the laser signal and the spectral signal. The system further comprises a converter in communication with the wideband detector to receive and digitize the composite signal. The system further includes a signal processing unit that receives the composite signal from the converter. The signal processing unit further filters the laser signal and the spectral signal from the composite signal and demodulates the laser signal, to produce velocity corrected spectral data.

  5. Rainbow Fourier Transform

    NASA Technical Reports Server (NTRS)

    Alexandrov, Mikhail D.; Cairns, Brian; Mishchenko, Michael I.

    2012-01-01

    We present a novel technique for remote sensing of cloud droplet size distributions. Polarized reflectances in the scattering angle range between 135deg and 165deg exhibit a sharply defined rainbow structure, the shape of which is determined mostly by single scattering properties of cloud particles, and therefore, can be modeled using the Mie theory. Fitting the observed rainbow with such a model (computed for a parameterized family of particle size distributions) has been used for cloud droplet size retrievals. We discovered that the relationship between the rainbow structures and the corresponding particle size distributions is deeper than it had been commonly understood. In fact, the Mie theory-derived polarized reflectance as a function of reduced scattering angle (in the rainbow angular range) and the (monodisperse) particle radius appears to be a proxy to a kernel of an integral transform (similar to the sine Fourier transform on the positive semi-axis). This approach, called the rainbow Fourier transform (RFT), allows us to accurately retrieve the shape of the droplet size distribution by the application of the corresponding inverse transform to the observed polarized rainbow. While the basis functions of the proxy-transform are not exactly orthogonal in the finite angular range, this procedure needs to be complemented by a simple regression technique, which removes the retrieval artifacts. This non-parametric approach does not require any a priori knowledge of the droplet size distribution functional shape and is computationally fast (no look-up tables, no fitting, computations are the same as for the forward modeling).

  6. Prediction and repeatability of milk coagulation properties and curd-firming modeling parameters of ovine milk using Fourier-transform-infrared spectroscopy and Bayesian models.

    PubMed

    Ferragina, A; Cipolat-Gotet, C; Cecchinato, A; Pazzola, M; Dettori, M L; Vacca, G M; Bittante, G

    2017-03-16

    The aim of this study was to apply Bayesian models to the Fourier-transform infrared spectroscopy spectra of individual sheep milk samples to derive calibration equations to predict traditional and modeled milk coagulation properties (MCP), and to assess the repeatability of MCP measures and their predictions. Data consisted of 1,002 individual milk samples collected from Sarda ewes reared in 22 farms in the region of Sardinia (Italy) for which MCP and modeled curd-firming parameters were available. Two milk samples were taken from 87 ewes and analyzed with the aim of estimating repeatability, whereas a single sample was taken from the other 915 ewes. Therefore, a total of 1,089 analyses were performed. For each sample, 2 spectra in the infrared region 5,011 to 925 cm(-1) were available and averaged before data analysis. BayesB models were used to calibrate equations for each of the traits. Prediction accuracy was estimated for each trait and model using 20 replicates of a training-testing validation procedure. The repeatability of MCP measures and their predictions were also compared. The correlations between measured and predicted traits, in the external validation, were always higher than 0.5 (0.88 for rennet coagulation time). We confirmed that the most important element for finding the prediction accuracy is the repeatability of the gold standard analyses used for building calibration equations. Repeatability measures of the predicted traits were generally high (≥95%), even for those traits with moderate analytical repeatability. Our results show that Bayesian models applied to Fourier-transform infrared spectra are powerful tools for cheap and rapid prediction of important traits in ovine milk and, compared with other methods, could help in the interpretation of results.

  7. Fourier-transform spectroscopy of 13C17O and deperturbation analysis of the A1Π (υ=0-3) levels

    NASA Astrophysics Data System (ADS)

    Hakalla, R.; Niu, M. L.; Field, R. W.; Heays, A. N.; Salumbides, E. J.; Stark, G.; Lyons, J. R.; Eidelsberg, M.; Lemaire, J. L.; Federman, S. R.; de Oliveira, N.; Ubachs, W.

    2017-03-01

    The high-resolution B1Σ+→A1Π (0, 0) and (0, 3) emission bands of the less-abundant 13C17O isotopologue have been investigated by Fourier-transform spectroscopy in the visible region using a Bruker IFS 125HR spectrometer at an accuracy 0.003 cm-1. These spectra are combined with high-resolution photoabsorption measurements of the 13C17O B1Σ+←X1Σ+ (0, 0), B1Σ+←X1Σ+ (1, 0) and C1Σ+←X1Σ+ (0, 0) bands recorded with an accuracy of 0.01 cm-1 using the vacuum ultraviolet Fourier-transform spectrometer, installed on the DESIRS beamline at the SOLEIL synchrotron. In the studied 17,950-22,500 cm-1 and 86,800-92,100 cm-1 regions, 480 transitions have been measured. These new experimental data were combined with data from the C→A and B→A systems, previously analyzed in 13C17O. The frequencies of 1003 transitions derived from 12 bands were used to analyze the perturbations between the A1Π (υ=0-3) levels and rovibrational levels of the d3Δi, e3Σ-, a'3Σ+, I1Σ- and D1Δ states as well as to a preliminary investigation of weak irregularities that appear in the B1Σ+ (υ=0) level. Deperturbed molecular constants and term values of the A1Π state were obtained. The spin-orbit and L-uncoupling interaction parameters as well as isotopologue-independent spin-orbit and rotation-electronic perturbation parameters were derived.

  8. Cancer diagnosis by discrimination between normal and malignant human blood samples using attenuated total reflectance-Fourier transform infrared spectroscopy.

    PubMed

    Khanmohammadi, M; Ansari, M A; Garmarudi, A Bagheri; Hassanzadeh, G; Garoosi, G

    2007-09-01

    FTIR spectroscopy is a common technique for cancer diagnosis. Applied tissue samples are heterogeneous and may be damaged in preparation procedures. Easier sampling, more available samples and also easier process with assured results would be interesting. Whole blood samples include all of these qualifications and our hypothesis was the bio-molecular changes in blood which manifest themselves in different optical signatures, detectable by FTIR spectroscopy. Noncancerous blood samples were differentiated from cancerous ones using ATR-FTIR spectroscopy and LDA classification method. Procedure was 100 percent and 90 percent accurate in prediction of cancerous or noncancerous situation for 33 known and 10 unknown samples, respectively.

  9. Fourier transform infrared spectrometery: an undergraduate experiment

    NASA Astrophysics Data System (ADS)

    Lerner, L.

    2016-11-01

    Simple apparatus is developed, providing undergraduate students with a solid understanding of Fourier transform (FT) infrared (IR) spectroscopy in a hands on experiment. Apart from its application to measuring the mid-IR spectra of organic molecules, the experiment introduces several techniques with wide applicability in physics, including interferometry, the FT, digital data analysis, and control theory.

  10. Proteolytically-induced changes of secondary structural protein conformation of bovine serum albumin monitored by Fourier transform infrared (FT-IR) and UV-circular dichroism spectroscopy

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

    Enzymatically-induced degradation of bovine serum albumin (BSA) by serine proteases (trypsin and α-chymotrypsin) in various concentrations was monitored by means of Fourier transform infrared (FT-IR) and ultraviolet circular dichroism (UV-CD) spectroscopy. In this study, the applicability of both spectroscopies to monitor the proteolysis process in real time has been proven, by tracking the spectral changes together with secondary structure analysis of BSA as proteolysis proceeds. On the basis of the FTIR spectra and the changes in the amide I band region, we suggest the progression of proteolysis process via conversion of α-helices (1654 cm- 1) into unordered structures and an increase in the concentration of free carboxylates (absorption of 1593 and 1402 cm- 1). For the first time, the correlation between the degree of hydrolysis and the concentration of carboxylic groups measured by FTIR spectroscopy was revealed as well. The far UV-CD spectra together with their secondary structure analysis suggest that the α-helical content decreases concomitant with an increase in the unordered structure. Both spectroscopic techniques also demonstrate that there are similar but less spectral changes of BSA for the trypsin attack than for α-chymotrypsin although the substrate/enzyme ratio is taken the same.

  11. Molecular weight dependence of the thermal degradation of poly(epsilon-caprolactone): a thermogravimetric differential thermal Fourier transform infrared spectroscopy study.

    PubMed

    Unger, Miriam; Vogel, Christian; Siesler, Heinz W

    2010-07-01

    The effect of molecular weight on the thermal degradation of poly(epsilon-caprolactone) (PCL) was investigated by thermogravimetric analysis in combination with differential thermal analysis and Fourier transform infrared spectroscopy (TGA/DTA/FT-IR). The measurements were made in the temperature range 40-720 degrees C and it was found that PCL undergoes completely different degradation processes in nitrogen and oxygen atmosphere. Thus, in nitrogen atmosphere low molecular weight (M(n) = 10,000 g/mol) PCL (PCL(10k)) decomposed in a three-step mechanism. The evolved gases detected by FT-IR spectroscopy were identified as epsilon-caprolactone, 5-hexenoic acid, CO(2), and methyl pentanoate and traces of H(2)O. In the case of high molecular weight (M(n) = 80,000 g/mol) PCL (PCL(80k)) only a two-step degradation was observed. By FT-IR spectroscopy 5-hexenoic acid, CO(2), H(2)O, and methyl pentanoate were detected as decomposition products. In an oxygen environment, similar degradation products were detected for the different molecular-weight PCLs. The recorded FT-IR spectra of the evolved gases were identified as CO(2), CO, H(2)O, and short-chain carboxylic acids.

  12. Distinguishing nuclei-specific benzo[a]pyrene-induced effects from whole-cell alterations in MCF-7 cells using Fourier-transform infrared spectroscopy.

    PubMed

    Obinaju, Blessing E; Fullwood, Nigel J; Martin, Francis L

    2015-09-01

    Exposure to chemicals such as benzo[a]pyrene (B[a]P) can generate intracellular toxic mechanisms. Fourier-transform infrared (FTIR) spectroscopy is a novel approach that allows the non-destructive analysis of underlying chemical bond alterations in patho-physiological processes. This study set out to examine whether B[a]P-induced whole cell alterations could be distinguished from effects on nuclei of exposed cells. Using attenuated total reflection FTIR (ATR-FTIR) spectroscopy, alterations in nuclei isolated from B[a]P-treated MCF-7 cells concentrated either in G0/G1- or S-phase were observed. B[a]P-induc