Structural characterization of humic-like substances with conventional and surface-enhanced spectroscopic techniques

NASA Astrophysics Data System (ADS)

Carletti, Paolo; Roldán, Maria Lorena; Francioso, Ornella; Nardi, Serenella; Sanchez-Cortes, Santiago

2010-10-01

Emission-excitation, synchronous fluorescence spectroscopy and surface-enhanced Raman scattering (SERS) combined with surface-enhanced fluorescence (SEF) were applied to aqueous solutions of a humic-like substance (HLS) extracted from earthworm faeces. All measurements were acquired in a wide range of pH (4-12) and analysed by the linear regression analysis. Diffuse Reflectance Infrared Fourier Transform (DRIFT) spectra were also acquired to assist in the structural characterization of this HLS. The emission and excitation spectra allowed the identification of two main fluorophores in the analysed sample. Moreover, a close correlation between fluorescence intensities of each fluorophore with pH variation was observed. SERS and SEF, in agreement with the fluorescence spectroscopy, showed that the HLS at low pH values exists in an aggregated and coiled molecular structure while it is dispersed and uncoiled at alkaline conditions. The obtained spectra also evidenced that different conditions modify the functional groups exposed to the surrounding aqueous environment.

A Stokes drift approximation based on the Phillips spectrum

NASA Astrophysics Data System (ADS)

Breivik, Øyvind; Bidlot, Jean-Raymond; Janssen, Peter A. E. M.

2016-04-01

A new approximation to the Stokes drift velocity profile based on the exact solution for the Phillips spectrum is explored. The profile is compared with the monochromatic profile and the recently proposed exponential integral profile. ERA-Interim spectra and spectra from a wave buoy in the central North Sea are used to investigate the behavior of the profile. It is found that the new profile has a much stronger gradient near the surface and lower normalized deviation from the profile computed from the spectra. Based on estimates from two open-ocean locations, an average value has been estimated for a key parameter of the profile. Given this parameter, the profile can be computed from the same two parameters as the monochromatic profile, namely the transport and the surface Stokes drift velocity.

Organic Scintillator Detector Response Simulations with DRiFT

DOE PAGES

Andrews, Madison Theresa; Bates, Cameron Russell; Mckigney, Edward Allen; ...

2016-06-11

Here, this work presents the organic scintillation simulation capabilities of DRiFT, a post-processing Detector Response Function Toolkit for MCNPR output. DRiFT is used to create realistic scintillation detector response functions to incident neutron and gamma mixed- field radiation. As a post-processing tool, DRiFT leverages the extensively validated radiation transport capabilities of MCNPR ®6, which also provides the ability to simulate complex sources and geometries. DRiFT is designed to be flexible, it allows the user to specify scintillator material, PMT type, applied PMT voltage, and quenching data used in simulations. The toolkit's capabilities, which include the generation of pulse shape discriminationmore » plots and full-energy detector spectra, are demonstrated in a comparison of measured and simulated neutron contributions from 252Cf and PuBe, and photon spectra from 22Na and 228Th sources. DRiFT reproduced energy resolution effects observed in EJ-301 measurements through the inclusion of scintillation yield variances, photon transport noise, and PMT photocathode and multiplication noise.« less

Organic scintillator detector response simulations with DRiFT

NASA Astrophysics Data System (ADS)

Andrews, M. T.; Bates, C. R.; McKigney, E. A.; Solomon, C. J.; Sood, A.

2016-09-01

This work presents the organic scintillation simulation capabilities of DRiFT, a post-processing Detector Response Function Toolkit for MCNP® output. DRiFT is used to create realistic scintillation detector response functions to incident neutron and gamma mixed-field radiation. As a post-processing tool, DRiFT leverages the extensively validated radiation transport capabilities of MCNP® 6 , which also provides the ability to simulate complex sources and geometries. DRiFT is designed to be flexible, it allows the user to specify scintillator material, PMT type, applied PMT voltage, and quenching data used in simulations. The toolkit's capabilities, which include the generation of pulse shape discrimination plots and full-energy detector spectra, are demonstrated in a comparison of measured and simulated neutron contributions from 252Cf and PuBe, and photon spectra from 22Na and 228Th sources. DRiFT reproduced energy resolution effects observed in EJ-301 measurements through the inclusion of scintillation yield variances, photon transport noise, and PMT photocathode and multiplication noise.

Hough transform method for track finding in center drift chamber

NASA Astrophysics Data System (ADS)

Azmi, K. A. Mohammad Kamal; Wan Abdullah, W. A. T.; Ibrahim, Zainol Abidin

2016-01-01

Hough transform is a global tracking method used which had been expected to be faster approach for tracking the circular pattern of electron moving in Center Drift Chamber (CDC), by transforming the point of hit into a circular curve. This paper present the implementation of hough transform method for the reconstruction of tracks in Center Drift Chamber (CDC) which have been generated by random number in C language programming. Result from implementation of this method shows higher peak of circle parameter value (xc,yc,rc) that indicate the similarity value of the parameter needed for circular track in CDC for charged particles in the region of CDC.

Low-Temperature (75 To 400°C) Oxidation Study Of Coal By Diffuse Reflectance Infrared Fourier Transform (DRIFT) Spectroscopy

NASA Astrophysics Data System (ADS)

Smyrl, Norman R.; Fuller, E. L.

1989-12-01

In situ low-temperature air oxidation studies of subbituminous coal have been performed at 77, 125, 200, 300, and 400°C by diffuse reflectance Fourier transform (DRIFT) spectroscopy. The oxidation reaction proceeds via oxygen insertion at aliphatic sites in the coal structure, which progressively produces aldo/keto groups, acid groups, and acid anhydride entities with the simultaneous consumption of hydrogen at these sites. The production of anhydrides occurs even at the lowest temperature (77?°C), but only above 200°C is there sufficient mobility of the acid functionalities for major quantities of the anhydride species to be formed. Above 400C, the anhydro groups predominate in the steady-state production of carbon dioxide and water vapor. In addition to the detailed information concerning the carbonyl species, the spectra of the oxidized coal reveal some new information regarding the aromatic C-H stretching bands, which can be studied in some detail unencumbered by interference from the aliphatic bands that have been removed in the oxidation process. Further details related to the aromatic bands are revealed by deuterium exchange of the remaining 0-H groups (primarily phenolic type 0-H) in the oxidized coal structure. This exchange removes these bands from overlap with the broad 0-H stretching band resulting from hydrogen bonding of the 0-H groups. The present study reveals further merits of in situ DRIFT analysis in extending the knowledge of coal structure and reactions. The study also indicates much potential for further work.

Approximate Stokes Drift Profiles in Deep Water

NASA Astrophysics Data System (ADS)

Breivik, Øyvind; Janssen, Peter A. E. M.; Bidlot, Jean-Raymond

2014-09-01

A deep-water approximation to the Stokes drift velocity profile is explored as an alternative to the monochromatic profile. The alternative profile investigated relies on the same two quantities required for the monochromatic profile, viz the Stokes transport and the surface Stokes drift velocity. Comparisons with parametric spectra and profiles under wave spectra from the ERA-Interim reanalysis and buoy observations reveal much better agreement than the monochromatic profile even for complex sea states. That the profile gives a closer match and a more correct shear has implications for ocean circulation models since the Coriolis-Stokes force depends on the magnitude and direction of the Stokes drift profile and Langmuir turbulence parameterizations depend sensitively on the shear of the profile. The alternative profile comes at no added numerical cost compared to the monochromatic profile.

NO and NO2 Sensing Properties of WO3 and Co3O4 Based Gas Sensors

PubMed Central

Akamatsu, Takafumi; Itoh, Toshio; Izu, Noriya; Shin, Woosuck

2013-01-01

Semiconductor-based gas sensors that use n-type WO3 or p-type Co3O4 powder were fabricated and their gas sensing properties toward NO2 or NO (0.5–5 ppm in air) were investigated at 100 °C or 200 °C. The resistance of the WO3-based sensor increased on exposure to NO2 and NO. On the other hand, the resistance of the Co3O4-based sensor varied depending on the operating temperature and the gas species. The chemical states of the surface of WO3 or those of the Co3O4 powder on exposure to 1 ppm NO2 and NO were investigated by diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy. No clear differences between the chemical states of the metal oxide surface exposed to NO2 or NO could be detected from the DRIFT spectra. PMID:24048338

Chemical fingerprinting of Arabidopsis using Fourier transform infrared (FT-IR) spectroscopic approaches.

PubMed

Gorzsás, András; Sundberg, Björn

2014-01-01

Fourier transform infrared (FT-IR) spectroscopy is a fast, sensitive, inexpensive, and nondestructive technique for chemical profiling of plant materials. In this chapter we discuss the instrumental setup, the basic principles of analysis, and the possibilities for and limitations of obtaining qualitative and semiquantitative information by FT-IR spectroscopy. We provide detailed protocols for four fully customizable techniques: (1) Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS): a sensitive and high-throughput technique for powders; (2) attenuated total reflectance (ATR) spectroscopy: a technique that requires no sample preparation and can be used for solid samples as well as for cell cultures; (3) microspectroscopy using a single element (SE) detector: a technique used for analyzing sections at low spatial resolution; and (4) microspectroscopy using a focal plane array (FPA) detector: a technique for rapid chemical profiling of plant sections at cellular resolution. Sample preparation, measurement, and data analysis steps are listed for each of the techniques to help the user collect the best quality spectra and prepare them for subsequent multivariate analysis.

Optical spectroscopic methods for probing the conformational stability of immobilised enzymes.

PubMed

Ganesan, Ashok; Moore, Barry D; Kelly, Sharon M; Price, Nicholas C; Rolinski, Olaf J; Birch, David J S; Dunkin, Ian R; Halling, Peter J

2009-07-13

We report the development of biophysical techniques based on circular dichroism (CD), diffuse reflectance infrared Fourier transform (DRIFT) and tryptophan (Trp) fluorescence to investigate in situ the structure of enzymes immobilised on solid particles. Their applicability is demonstrated using subtilisin Carlsberg (SC) immobilised on silica gel and Candida antartica lipase B immobilised on Lewatit VP.OC 1600 (Novozyme 435). SC shows nearly identical secondary structure in solution and in the immobilised state as evident from far UV CD spectra and amide I vibration bands. Increased near UV CD intensity and reduced Trp fluorescence suggest a more rigid tertiary structure on the silica surface. After immobilised SC is inactivated, these techniques reveal: a) almost complete loss of near UV CD signal, suggesting loss of tertiary structure; b) a shift in the amide I vibrational band from 1658 cm(-1) to 1632 cm(-1), indicating a shift from alpha-helical structure to beta-sheet; c) a substantial blue shift and reduced dichroism in the far UV CD, supporting a shift to beta-sheet structure; d) strong increase in Trp fluorescence intensity, which reflects reduced intramolecular quenching with loss of tertiary structure; and e) major change in fluorescence lifetime distribution, confirming a substantial change in Trp environment. DRIFT measurements suggest that pressing KBr discs may perturb protein structure. With the enzyme on organic polymer it was possible to obtain near UV CD spectra free of interference by the carrier material. However, far UV CD, DRIFT and fluorescence measurements showed strong signals from the organic support. In conclusion, the spectroscopic methods described here provide structural information hitherto inaccessible, with their applicability limited by interference from, rather than the particulate nature of, the support material.

Hough transform method for track finding in center drift chamber

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

Azmi, K. A. Mohammad Kamal, E-mail: khasmidatul@siswa.um.edu.my; Wan Abdullah, W. A. T., E-mail: wat@um.edu.my; Ibrahim, Zainol Abidin

Hough transform is a global tracking method used which had been expected to be faster approach for tracking the circular pattern of electron moving in Center Drift Chamber (CDC), by transforming the point of hit into a circular curve. This paper present the implementation of hough transform method for the reconstruction of tracks in Center Drift Chamber (CDC) which have been generated by random number in C language programming. Result from implementation of this method shows higher peak of circle parameter value (xc,yc,rc) that indicate the similarity value of the parameter needed for circular track in CDC for charged particlesmore » in the region of CDC.« less

Deuterium temperature, drift velocity, and density measurements in non-Maxwellian plasmas at ASDEX Upgrade

NASA Astrophysics Data System (ADS)

Salewski, M.; Geiger, B.; Jacobsen, A. S.; Abramovic, I.; Korsholm, S. B.; Leipold, F.; Madsen, B.; Madsen, J.; McDermott, R. M.; Moseev, D.; Nielsen, S. K.; Nocente, M.; Rasmussen, J.; Stejner, M.; Weiland, M.; The EUROfusion MST1 Team; The ASDEX Upgrade Team

2018-03-01

We measure the deuterium density, the parallel drift velocity, and parallel and perpendicular temperatures (T_\\Vert , T_\\perp ) in non-Maxwellian plasmas at ASDEX Upgrade. This is done by taking moments of the ion velocity distribution function measured by tomographic inversion of five simultaneously acquired spectra of D_α -light. Alternatively, we fit the spectra using a bi-Maxwellian distribution function. The measured kinetic temperatures (T_\\Vert =9 keV, T_\\perp=11 keV) reveal the anisotropy of the plasma and are substantially higher than the measured boron temperature (7 keV). The Maxwellian deuterium temperature computed with TRANSP (6 keV) is not uniquely measurable due to the fast ions. Nevertheless, simulated kinetic temperatures accounting for fast ions based on TRANSP (T_\\Vert =8.3 keV, T_\\perp=10.4 keV) are in excellent agreement with the measurements. Similarly, the Maxwellian deuterium drift velocity computed with TRANSP (300 km s-1) is not uniquely measurable, but the simulated kinetic drift velocity accounting for fast ions agrees with the measurements (400 km s-1) and is substantially larger than the measured boron drift velocity (270 km s-1). We further find that ion cyclotron resonance heating elevates T_\\Vert and T_\\perp each by 2 keV without evidence for preferential heating in the D_α spectra. Lastly, we derive an expression for the 1D projection of an arbitrarily drifting bi-Maxwellian onto a diagnostic line-of-sight.

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

Andrews, Madison Theresa; Bates, Cameron Russell; Mckigney, Edward Allen

Here, this work presents the organic scintillation simulation capabilities of DRiFT, a post-processing Detector Response Function Toolkit for MCNPR output. DRiFT is used to create realistic scintillation detector response functions to incident neutron and gamma mixed- field radiation. As a post-processing tool, DRiFT leverages the extensively validated radiation transport capabilities of MCNPR ®6, which also provides the ability to simulate complex sources and geometries. DRiFT is designed to be flexible, it allows the user to specify scintillator material, PMT type, applied PMT voltage, and quenching data used in simulations. The toolkit's capabilities, which include the generation of pulse shape discriminationmore » plots and full-energy detector spectra, are demonstrated in a comparison of measured and simulated neutron contributions from 252Cf and PuBe, and photon spectra from 22Na and 228Th sources. DRiFT reproduced energy resolution effects observed in EJ-301 measurements through the inclusion of scintillation yield variances, photon transport noise, and PMT photocathode and multiplication noise.« less

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

Andrews, Madison Theresa; Bates, Cameron Russell; Mckigney, Edward Allen

Accurate detector modeling is a requirement to design systems in many non-proliferation scenarios; by determining a Detector’s Response Function (DRF) to incident radiation, it is possible characterize measurements of unknown sources. DRiFT is intended to post-process MCNP® output and create realistic detector spectra. Capabilities currently under development include the simulation of semiconductor, gas, and (as is discussed in this work) scintillator detector physics. Energy spectra and pulse shape discrimination (PSD) trends for incident photon and neutron radiation have been reproduced by DRiFT.

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

PubMed

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

2015-12-01

Processes involved in thermal desorption of benzoic acid from sodium and calcium montmorillonite clays are investigated by using variable temperature diffuse reflection Fourier transform infrared spectroscopy (DRIFTS). By monitoring the temperature dependence of infrared absorbance bands while heating samples, subtle changes in molecular vibrations are detected and employed to characterize specific benzoic acid adsorption sites. Abrupt changes in benzoic acid adsorption site properties occur for both clay samples at about 125 °C. Difference spectra absorbance band frequency variations indicate that adsorbed benzoic acid interacts with interlayer cations through water bridges and that these interactions can be disrupted by the presence of organic anions, in particular, benzoate.

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

PubMed

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

2015-07-01

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

Analysis of fingerprints features of infrared spectra of various processed products of Rhizoma Coptidis and their different extracts

NASA Astrophysics Data System (ADS)

Xu, Beilei; Zhang, Guijun; Xu, Changhua; Sun, Suqin

2015-09-01

Fourier transform infrared spectroscopy (FT-IR) associated with second derivative infrared spectroscopy (SD-IR) and two-dimensional correlation infrared spectroscopy (2D-IR) are employed to analyze various processed products and different extracts of Rhizoma Coptidis. There is a shift of the peak of 1641 cm-1 of raw Rhizoma Coptidis after processed, which drifts to lower wave number. Peaks at 1508, 1387, 1363, 1332, 1274 and 1234 cm-1 barely change in most samples, except an obvious enhancement of these peaks after processed, suggesting that processed Rhizoma Coptidis may have higher content of berberine than raw material, which is corresponding to the results of correlation coefficients analysis. There are some differences in the absorption peaks in the range of 1800-1000 cm-1 in the SD-IR spectra, which have better resolution, of different processed products. 2D-IR spectra, which elevate the resolution further, can present more differences among the products in the range of 1300-800 cm-1 and 1800-1300 cm-1. Analysis of aqueous, ethanol and petroleum ether extracts of various processed products proves that there are distinctive differences of all auto-peaks in shapes and intensities in all of them. With the advantages of high resolution, high speed and convenience, FT-IR combined with 2D-IR can quickly and precisely distinguish various processed products of Rhizoma Coptidis and can be applied to predict the tendency of transformation of the complicated chemical mixture systems under heat perturbation.

Application of fast Fourier transform cross-correlation and mass spectrometry data for accurate alignment of chromatograms.

PubMed

Zheng, Yi-Bao; Zhang, Zhi-Min; Liang, Yi-Zeng; Zhan, De-Jian; Huang, Jian-Hua; Yun, Yong-Huan; Xie, Hua-Lin

2013-04-19

Chromatography has been established as one of the most important analytical methods in the modern analytical laboratory. However, preprocessing of the chromatograms, especially peak alignment, is usually a time-consuming task prior to extracting useful information from the datasets because of the small unavoidable differences in the experimental conditions caused by minor changes and drift. Most of the alignment algorithms are performed on reduced datasets using only the detected peaks in the chromatograms, which means a loss of data and introduces the problem of extraction of peak data from the chromatographic profiles. These disadvantages can be overcome by using the full chromatographic information that is generated from hyphenated chromatographic instruments. A new alignment algorithm called CAMS (Chromatogram Alignment via Mass Spectra) is present here to correct the retention time shifts among chromatograms accurately and rapidly. In this report, peaks of each chromatogram were detected based on Continuous Wavelet Transform (CWT) with Haar wavelet and were aligned against the reference chromatogram via the correlation of mass spectra. The aligning procedure was accelerated by Fast Fourier Transform cross correlation (FFT cross correlation). This approach has been compared with several well-known alignment methods on real chromatographic datasets, which demonstrates that CAMS can preserve the shape of peaks and achieve a high quality alignment result. Furthermore, the CAMS method was implemented in the Matlab language and available as an open source package at http://www.github.com/matchcoder/CAMS. Copyright © 2013. Published by Elsevier B.V.

Approximate Stokes Drift Profiles and their use in Ocean Modelling

NASA Astrophysics Data System (ADS)

Breivik, O.; Biblot, J.; Janssen, P. A. E. M.

2016-02-01

Deep-water approximations to the Stokes drift velocity profile are explored as alternatives to the monochromatic profile. The alternative profiles investigated rely on the same two quantities required for the monochromatic profile, viz the Stokes transport and the surface Stokes drift velocity. Comparisons with parametric spectra and profiles under wave spectra from the ERA-Interim reanalysis and buoy observations reveal much better agreement than the monochromatic profile even for complex sea states. That the profiles give a closer match and a more correct shear has implications for ocean circulation models since the Coriolis-Stokes force depends on the magnitude and direction of the Stokes drift profile and Langmuir turbulence parameterizations depend sensitively on the shear of the profile. The NEMO general circulation ocean model was recently extended to incorporate the Stokes-Coriolis force along with two other wave-related effects. I will show some results from the coupled atmosphere-wave-ocean ensemble forecast system of ECMWF where these wave effects are now included in the ocean model component.

Approximate Stokes Drift Profiles and their use in Ocean Modelling

NASA Astrophysics Data System (ADS)

Breivik, Oyvind; Bidlot, Jea-Raymond; Janssen, Peter A. E. M.; Mogensen, Kristian

2016-04-01

Deep-water approximations to the Stokes drift velocity profile are explored as alternatives to the monochromatic profile. The alternative profiles investigated rely on the same two quantities required for the monochromatic profile, viz the Stokes transport and the surface Stokes drift velocity. Comparisons against parametric spectra and profiles under wave spectra from the ERA-Interim reanalysis and buoy observations reveal much better agreement than the monochromatic profile even for complex sea states. That the profiles give a closer match and a more correct shear has implications for ocean circulation models since the Coriolis-Stokes force depends on the magnitude and direction of the Stokes drift profile and Langmuir turbulence parameterizations depend sensitively on the shear of the profile. Of the two Stokes drift profiles explored here, the profile based on the Phillips spectrum is by far the best. In particular, the shear near the surface is almost identical to that influenced by the f-5 tail of spectral wave models. The NEMO general circulation ocean model was recently extended to incorporate the Stokes-Coriolis force along with two other wave-related effects. The ECWMF coupled atmosphere-wave-ocean ensemble forecast system now includes these wave effects in the ocean model component (NEMO).

Diffuse Interplanetary Radio Emission (DIRE) Accompanying Type II Radio Bursts

NASA Astrophysics Data System (ADS)

Teklu, T. B.; Gopalswamy, N.; Makela, P. A.; Yashiro, S.; Akiyama, S.; Xie, H.

2015-12-01

We report on an unusual drifting feature in the radio dynamic spectra at frequencies below 14 MHz observed by the Radio and Plasma Wave (WAVES) experiment on board the Wind spacecraft. We call this feature as "Diffuse Interplanetary Radio Emission (DIRE)". The DIRE events are generally associated with intense interplanetary type II radio bursts produced by shocks driven by coronal mass ejections (CMEs). DIREs drift like type II bursts in the dynamic spectra, but the drifting feature consist of a series of short-duration spikes (similar to a type I chain). DIREs occur at higher frequencies than the associated type II bursts, with no harmonic relationship with the type II burst. The onset of DIREs is delayed by several hours from the onset of the eruption. Comparing the radio dynamic spectra with white-light observations from the Solar and Heliospheric Observatory (SOHO) mission, we find that the CMEs are generally very energetic (fast and mostly halos). We suggest that the DIRE source is typically located at the flanks of the CME-driven shock that is still at lower heliocentric distances.

Spray spectrum modifications through changes in airspeed to minimize drift

USDA-ARS?s Scientific Manuscript database

Management of droplet size is one of the key components to minimizing spray drift, which can be accomplished in-flight by changing airspeed. Studies were conducted measuring spray droplet spectra parameters across airspeeds ranging from 100-140 mph (in 5 mph increments). In general the volume medi...

Spray droplet size, drift potential, and risks to nontarget organisms from aerially applied glyphosate for coca control in Colombia.

PubMed

Hewitt, Andrew J; Solomon, Keith R; Marshall, E J P

2009-01-01

A wind tunnel atomization study was conducted to measure the emission droplet size spectra for water and Glyphos (a glyphosate formulation sold in Colombia) + Cosmo-flux sprays for aerial application to control coca and poppy crops in Colombia. The droplet size spectra were measured in a wind tunnel for an Accu-Flo nozzle (with 16 size 0.085 [2.16 mm] orifices), under appropriate simulated aircraft speeds (up to 333 km/h), using a laser diffraction instrument covering a dynamic size range for droplets of 0.5 to 3,500 microm. The spray drift potential of the glyphosate was modeled using the AGDISP spray application and drift model, using input parameters representative of those occurring in Colombia for typical aerial application operations. The droplet size spectra for tank mixes containing glyphosate and Cosmo-Flux were considerably finer than water and became finer with higher aircraft speeds. The tank mix with 44% glyphosate had a D(v0.5) of 128 microm, while the value at the 4.9% glyphosate rate was 140 microm. These are classified as very fine to fine sprays. Despite being relatively fine, modeling showed that the droplets would not evaporate as rapidly as most similarly sized agricultural sprays because the nonvolatile proportion of the tank mix (active and inert adjuvant ingredients) was large. Thus, longer range drift is small and most drift that does occur will deposit relatively close to the application area. Drift will only occur downwind and, with winds of velocity less than the modeled maximum of 9 km/h, the drift distance would be substantially reduced. Spray drift potential might be additionally reduced through various practices such as the selection of nozzles, tank mix adjuvants, aircraft speeds, and spray pressures that would produce coarser sprays. Species sensitivity distributions to glyphosate were constructed for plants and amphibians. Based on modeled drift and 5th centile concentrations, appropriate no-spray buffer zones (distance from the end of the spray boom as recorded electronically +/-5%) for protection of sensitive plants were 50-120 m for coca spray scenarios and considerably lower for poppy spray scenarios. The equivalent buffer zone for amphibia was 5 m. The low toxicity of glyphosate to humans suggests that these aerial applications are not a concern for human health.

Classification of spray nozzles based on droplet size distributions and wind tunnel tests.

PubMed

De Schamphelerie, M; Spanoghe, P; Nuyttens, D; Baetens, K; Cornelis, W; Gabriels, D; Van der Meeren, P

2006-01-01

Droplet size distribution of a pesticide spray is recognised as a main factor affecting spray drift. As a first approximation, nozzles can be classified based on their droplet size spectrum. However, the risk of drift for a given droplet size distribution is also a function of spray structure, droplet velocities and entrained air conditions. Wind tunnel tests to determine actual drift potentials of the different nozzles have been proposed as a method of adding an indication of the risk of spray drift to the existing classification based on droplet size distributions (Miller et al, 1995). In this research wind tunnel tests were performed in the wind tunnel of the International Centre for Eremology (I.C.E.), Ghent University, to determine the drift potential of different types and sizes of nozzles at various spray pressures. Flat Fan (F) nozzles Hardi ISO 110 02, 110 03, 110 04, 110 06; Low-Drift (LD) nozzles Hardi ISO 110 02, 110 03, 110 04 and Injet Air Inclusion (AI) nozzles Hardi ISO 110 02, 110 03, 110 04 were tested at a spray pressures of 2, 3 and 4 bar. The droplet size spectra of the F and the LD nozzles were measured with a Malvern Mastersizer at spray pressures 2 bar, 3 bar and 4 bar. The Malvern spectra were used to calculate the Volume Median Diameters (VMD) of the sprays.

Combined use of infrared and Raman spectra in the characterization of orthoclase under various hydrostatic pressures.

PubMed

Liu, Rui; Wang, Zhi-Hua; Xu, Qiang; Yu, Na; Cao, Miao-Cong

2014-02-01

Colorless and pink orthoclase from Balikun granite body, East Zhunger in Xinjiang, served as the samples for the research on hydrostatic pressure experiment. The in-situ hydrostatic pressure test for orthoclases was conducted at the room temperature and pressures from 100 to 600 MPa using cubic zirconia anvil cell, with quartz as pressure gauge. The water located in the orthoclases for the conditions of different hydrostatic pressures was characterized through the methods of Fourier transform infrared (FTIR) and Raman spectra. The results showed that there was a linear correlation between the shifting of Raman bands and hydrostatic pressure applied to the feldspar. All of vibration peaks of M-O structural groups in orthoclases, the bending vibration peaks of Si(Al(IV))-O-Si bond and tetrahedron groups of [SiO4] in Raman spectra shifted toward the higher frequency regularly, the drift distance is 2, 2.19 and less than 2 cm(-1) respectively. The spectra of FTIR suggested that there was more water in colorless orthoclases than the pink one under certain conditions of hydrostatic pressure. The intensity and integral area centered at 3420 cm(-1) in FTIR spectra increased with the rising of hydrostatic pressure. The integral area for colorless and pink feldspar in FTIR spectra rose from 120, 1383 cm(-1) under normal pressure to 1570, 2001 cm(-1) at 600 MPa respectively. The experimental results might indicate that the water in the earth crust could enter the orthoclases in certain condition of the aqueous confining pressure.

Suppression of Phase Mixing in Drift-Kinetic Plasma Turbulence

NASA Astrophysics Data System (ADS)

Parker, J. T.; Dellar, P. J.; Schekochihin, A. A.; Highcock, E. G.

2017-12-01

The solar wind and interstellar medium are examples of strongly magnetised, weakly collisional, astrophysical plasmas. Their turbulent fluctuations are strongly anisotropic, with small amplitudes, and frequencies much lower than the Larmor frequency. This regime is described by gyrokinetic theory, a reduced five-dimensional kinetic system describing averages over Larmor orbits. A turbulent plasma may transfer free energy, a measure of fluctuation amplitudes, from injection at large scales, typically by an instability, to dissipation at small physical scales like a turbulent fluid. Alternatively, a turbulent plasma may form fine scale structures in velocity space via phase-mixing, the mechanism that leads to Landau damping in linear plasma theory. Macroscopic plasma properties like heat and momentum transport are affected by both mechanisms. While each is understood in isolation, their interaction is not. We study this interaction using a Hankel-Hermite velocity space representation of gyrokinetic theory. The Hankel transform interacts neatly with the Bessel functions that arise from averaging over Larmor orbits, so the perpendicular velocity space is decoupled for linearized problems. The Hermite transform expresses phase mixing as nearest-neighbor coupling between parallel velocity space scales represented by Hermite mode numbers. We use this representation to study transfer mechanisms in drift-kinetic plasma turbulence, the long wavelength limit of gyrokinetic theory. We show that phase space is divided into two regions, with one transfer mechanism dominating in each. Most energy is contained in the region where the fluid-like nonlinear cascade dominates. Moreover, in that region the nonlinear cascade interferes with phase mixing by exciting an "anti phase mixing" transfer of free energy from small to large velocity space scales. This cancels out the usual phase mixing, and renders the overall behavior fluid-like. These results profoundly change our understanding of free energy flow in drift-kinetic turbulence, and, moreover, explain previously observed spectra.

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

NASA Astrophysics Data System (ADS)

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

2014-08-01

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

Silicon drift detectors as a tool for time-resolved fluorescence XAFS on low-concentrated samples in catalysis.

PubMed

Kappen, Peter; Tröger, Larc; Materlik, Gerhard; Reckleben, Christian; Hansen, Karsten; Grunwaldt, Jan-Dierk; Clausen, Bjerne S

2002-07-01

A silicon drift detector (SDD) was used for ex situ and time-resolved in situ fluorescence X-ray absorption fine structure (XAFS) on low-concentrated catalyst samples. For a single-element and a seven-element SDD the energy resolution and the peak-to-background ratio were verified at high count rates, sufficient for fluorescence XAFS. An experimental set-up including the seven-element SDD without any cooling and an in situ cell with gas supply and on-line gas analysis was developed. With this set-up the reduction and oxidation of a zeolite supported catalyst containing 0.3 wt% platinum was followed by fluorescence near-edge scans with a time resolution of 10 min each. From ex situ experiments on low-concentrated platinum- and gold-based catalysts fluorescence XAFS scans could be obtained with sufficient statistical quality for a quantitative analysis. Structural information on the gold and platinum particles could be extracted by both the Fourier transforms and the near-edge region of the XAFS spectra. Moreover, it was found that with the seven-element SDD concentrations of the element of interest as low as 100 ppm can be examined by fluorescence XAFS.

Identification of oil residues in Roman amphorae (Monte Testaccio, Rome): a comparative FTIR spectroscopic study of archeological and artificially aged samples.

PubMed

Tarquini, Gabriele; Nunziante Cesaro, Stella; Campanella, Luigi

2014-01-01

The application of Fourier Transform InfraRed (FTIR) spectroscopy to the analysis of oil residues in fragments of archeological amphorae (3rd century A.D.) from Monte Testaccio (Rome, Italy) is reported. In order to check the possibility to reveal the presence of oil residues in archeological pottery using microinvasive and\\or not invasive techniques, different approaches have been followed: firstly, FTIR spectroscopy was used to study oil residues extracted from roman amphorae. Secondly, the presence of oil residues was ascertained analyzing microamounts of archeological fragments with the Diffuse Reflectance Infrared Spectroscopy (DRIFT). Finally, the external reflection analysis of the ancient shards was performed without preliminary treatments evidencing the possibility to detect oil traces through the observation of the most intense features of its spectrum. Incidentally, the existence of carboxylate salts of fatty acids was also observed in DRIFT and Reflectance spectra of archeological samples supporting the roman habit of spreading lime over the spoil heaps. The data collected in all steps were always compared with results obtained on purposely made replicas. © 2013 Elsevier B.V. All rights reserved.

Differential and relaxed image foresting transform for graph-cut segmentation of multiple 3D objects.

PubMed

Moya, Nikolas; Falcão, Alexandre X; Ciesielski, Krzysztof C; Udupa, Jayaram K

2014-01-01

Graph-cut algorithms have been extensively investigated for interactive binary segmentation, when the simultaneous delineation of multiple objects can save considerable user's time. We present an algorithm (named DRIFT) for 3D multiple object segmentation based on seed voxels and Differential Image Foresting Transforms (DIFTs) with relaxation. DRIFT stands behind efficient implementations of some state-of-the-art methods. The user can add/remove markers (seed voxels) along a sequence of executions of the DRIFT algorithm to improve segmentation. Its first execution takes linear time with the image's size, while the subsequent executions for corrections take sublinear time in practice. At each execution, DRIFT first runs the DIFT algorithm, then it applies diffusion filtering to smooth boundaries between objects (and background) and, finally, it corrects possible objects' disconnection occurrences with respect to their seeds. We evaluate DRIFT in 3D CT-images of the thorax for segmenting the arterial system, esophagus, left pleural cavity, right pleural cavity, trachea and bronchi, and the venous system.

Solar Drift-Pair Bursts

NASA Astrophysics Data System (ADS)

Stanislavsky, A.; Volvach, Ya.; Konovalenko, A.; Koval, A.

2017-08-01

In this paper a new sight on the study of solar bursts historically called drift pairs (DPs) is presented. Having a simple morphology on dynamic spectra of radio records (two short components separated in time, and often they are very similar) and discovered at the dawn of radio astronomy, their features remain unexplained totally up to now. Generally, the DPs are observed during the solar storms of type III bursts, but not every storm of type III bursts is linked with DPs. Detected by ground-based instruments at decameter and meter wavelengths, the DP bursts are limited in frequency bandwidth. They can drift from high frequencies to low ones and vice versa. Their frequency drift rate may be both lower and higher than typical rates of type III bursts at the same frequency range. The development of low-frequency radio telescopes and data processing provide additional possibilities in the research. In this context the fresh analysis of DPs, made from recent observations in the summer campaign of 2015, are just considered. Their study was implemented by updated tools of the UTR-2 radio telescope at 9-33 MHz. During 10-12 July of 2015, DPs forming the longest patterns on dynamic spectra are about 7% of the total number of recorded DPs. Their marvelous resemblance in frequency drift rates with the solar S-bursts is discussed.

Improving enzymatic hydrolysis of industrial hemp ( Cannabis sativa L.) by electron beam irradiation

NASA Astrophysics Data System (ADS)

Shin, Soo-Jeong; Sung, Yong Joo

2008-09-01

The electron beam irradiation was applied as a pretreatment of the enzymatic hydrolysis of hemp biomass with doses of 150, 300 and 450 kGy. The higher irradiation dose resulted in the more extraction with hot-water extraction or 1% sodium hydroxide solution extraction. The higher solubility of the treated sample was originated from the chains scission during irradiation, which was indirectly demonstrated by the increase of carbonyl groups as shown in diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) spectra. The changes in the micro-structure of hemp resulted in the better response to enzymatic hydrolysis with commercial cellulases (Celluclast 1.5L and Novozym 342). The improvement in enzymatic hydrolysis by the irradiation was more evident in the hydrolysis of the xylan than in that of the cellulose.

Subpulse drifting, nulling, and mode changing in PSR J1822-2256

NASA Astrophysics Data System (ADS)

Basu, Rahul; Mitra, Dipanjan

2018-05-01

We report a detailed observational study of the single pulses from the pulsar J1822-2256. The pulsar shows the presence of subpulse drifting, nulling as well as multiple emission modes. During these observations the pulsar existed primarily in two modes; mode A with prominent drift bands and mode B which was more disorderly without any clear subpulse drifting. A third mode C was also seen for a short duration with a different drifting periodicity compared to mode A. The nulls were present throughout the observations but were more frequent during the disorderly B mode. The nulling also exhibited periodicity with a clear peak in the fluctuation spectra. Before the transition from mode A to nulling the pulsar switched to a third drifting state with periodicity different from both mode A and C. The diversity seen in the single pulse behaviour from the pulsar J1822-2256 provides an unique window into the emission physics.

Drift and observations in cosmic-ray modulation, 1

NASA Technical Reports Server (NTRS)

Potgieter, M. S.

1985-01-01

It is illustrated that a relative simple drift model can, in contrast with no drift models, simultaneously fit proton and electron spectra observed in 1965-66 and 1977, using a single set of modulation parameters except for a change in the IMF polarity. This result is interpreted together with the observation of Evenson and Meyer that electrons are recovering more rapidly than protons after 1980, in contrast with what Burger and Swanenburg observed in 1968-72, as a charge sign dependent effect due to the occurrence of drift in cosmic ray modulation. The same set of parameters produces a shift in the phase and amplitude of the diurnal anisotropy vector, consistent with observations in 1969-71 and 1980-81.

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

NASA Astrophysics Data System (ADS)

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

2017-06-01

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

Sea Ice Drift Monitoring in the Bohai Sea Based on GF4 Satellite

NASA Astrophysics Data System (ADS)

Zhao, Y.; Wei, P.; Zhu, H.; Xing, B.

2018-04-01

The Bohai Sea is the inland sea with the highest latitude in China. In winter, the phenomenon of freezing occurs in the Bohai Sea due to frequent cold wave influx. According to historical records, there have been three serious ice packs in the Bohai Sea in the past 50 years which caused heavy losses to our economy. Therefore, it is of great significance to monitor the drift of sea ice and sea ice in the Bohai Sea. The GF4 image has the advantages of short imaging time and high spatial resolution. Based on the GF4 satellite images, the three methods of SIFT (Scale invariant feature - the transform and Scale invariant feature transform), MCC (maximum cross-correlation method) and sift combined with MCC are used to monitor sea ice drift and calculate the speed and direction of sea ice drift, the three calculation results are compared and analyzed by using expert interpretation and historical statistical data to carry out remote sensing monitoring of sea ice drift results. The experimental results show that the experimental results of the three methods are in accordance with expert interpretation and historical statistics. Therefore, the GF4 remote sensing satellite images have the ability to monitor sea ice drift and can be used for drift monitoring of sea ice in the Bohai Sea.

Multidimensional Separation of Natural Products Using Liquid Chromatography Coupled to Hadamard Transform Ion Mobility Mass Spectrometry

NASA Astrophysics Data System (ADS)

Liu, Wenjie; Zhang, Xing; Knochenmuss, Richard; Siems, William F.; Hill, Herbert H.

2016-05-01

A high performance liquid chromatograph (HPLC)was interfaced to an atmospheric drift tube ion mobility time of flight mass spectrometry. The power of multidimensional separation was demonstrated using chili pepper extracts. The ambient pressure drift tube ion mobility provided high resolving powers up to 166 for the HPLC eluent. With implementation of Hadamard transform (HT), the duty cycle for the ion mobility drift tube was increased from less than 1% to 50%, and the ion transmission efficiency was improved by over 200 times compared with pulsed mode, improving signal to noise ratio 10 times. HT ion mobility and TOF mass spectrometry provide an additional dimension of separation for complex samples without increasing the analysis time compared with conventional HPLC.

Assessing plant residue decomposition in soil using DRIFT spectroscopy

NASA Astrophysics Data System (ADS)

Ouellette, Lance; Van Eerd, Laura; Voroney, Paul

2016-04-01

Assessment of the decomposition of plant residues typically involves the use of tracer techniques combined with measurements of soil respiration. This laboratory study evaluated use of Diffuse Reflectance Fourier Transform (DRIFT) spectroscopy for its potential to assess plant residue decomposition in soil. A sandy loam soil (Orthic Humic Gleysol) obtained from a field research plot was passed through a 4.75 mm sieve moist (~70% of field capacity) to remove larger crop residues. The experimental design consisted of a randomized complete block with four replicates of ten above-ground cover crop residue-corn stover combinations, where sampling time was blocked. Two incubations were set up for 1) Drift analysis: field moist soil (250 g ODW) was placed in 500 mL glass jars, and 2) CO2 evolution: 100 g (ODW) was placed in 2 L jars. Soils were amended with the plant residues (oven-dried at 60°C and ground to <2 mm) at rates equivalent to field mean above-ground biomass yields, then moistened to 60% water holding capacity and incubated in the dark at 22±3°C. Measurements for DRIFT and CO2-C evolved were taken after 0.5, 2, 4, 7, 10, 15, 22, 29, 36, 43, 50 64 and 72 d. DRIFT spectral data (100co-added scans per sample) were recorded with a Varian Cary 660 FT-IR Spectrometer equipped with an EasiDiff Diffuse Reflectance accessory operated at a resolution of 4 cm-1 over the mid-infrared spectrum from 4000 to 400 cm-1. DRIFT spectra of amended soils indicated peak areas of aliphatics at 2930 cm-1, of aromatics at 1620, and 1530 cm-1 and of polysaccharides at 1106 and 1036 cm-1. Evolved CO2 was measured by the alkali trap method (1 M NaOH); the amount of plant residue-C remaining in soil was calculated from the difference in the quantity of plant residue C added and the additional CO2-C evolved from the amended soil. First-order model parameters of the change in polysaccharide peak area over the incubation were related to those generated from the plant residue C decay curves obtained from respiration measurements. The DRIFT method demonstrated that spectral areas consistent with labile aliphatic-C bands (2930 cm-1) can also be used to describe residue C decomposition. This is the first study to demonstrate the usefulness of DRIFT spectroscopy to characterize plant decomposition in soil.

Conversion electron spectrometry of Pu isotopes with a silicon drift detector.

PubMed

Pommé, S; Paepen, J; Peräjärvi, K; Turunen, J; Pöllänen, R

2016-03-01

An electron spectrometry set-up was built at IRMM consisting of a vacuum chamber with a moveable source holder and windowless Peltier-cooled silicon drift detector (SDD). The SDD is well suited for measuring low-energy x rays and electrons emitted from thin radioactive sources with low self-absorption. The attainable energy resolution is better than 0.5keV for electrons of 30keV. It has been used to measure the conversion electron spectra of three plutonium isotopes, i.e. (238)Pu, (239)Pu, (240)Pu, as well as (241)Am (being a decay product of (241)Pu). The obtained mixed x-ray and electron spectra are compared with spectra obtained with a close-geometry set-up using another SDD in STUK and spectra measured with a Si(Li) detector at IRMM. The potential of conversion electron spectrometry for isotopic analysis of mixed plutonium samples is investigated. With respect to the (240)Pu/(239)Pu isotopic ratio, the conversion electron peaks of both isotopes are more clearly separated than their largely overlapping peaks in alpha spectra. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.

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

PubMed

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

2015-02-01

The authors' aim was to develop rapid and inexpensive regression models for the prediction of partitioning coefficients (Kd), defined as the ratio of the total or surface-bound metal/metalloid concentration of the solid phase to the total concentration in the solution phase. Values of Kd were measured for boric acid (B[OH]3(0)) and selected added soluble oxoanions: molybdate (MoO4(2-)), antimonate (Sb[OH](6-)), selenate (SeO4(2-)), tellurate (TeO4(2-)) and vanadate (VO4(3-)). Models were developed using approximately 500 spectrally representative soils of the Geochemical Mapping of Agricultural Soils of Europe (GEMAS) program. These calibration soils represented the major properties of the entire 4813 soils of the GEMAS project. Multiple linear regression (MLR) from soil properties, partial least-squares regression (PLSR) using mid-infrared diffuse reflectance Fourier-transformed (DRIFT) spectra, and models using DRIFT spectra plus analytical pH values (DRIFT + pH), were compared with predicted log K(d + 1) values. Apart from selenate (R(2)  = 0.43), the DRIFT + pH calibrations resulted in marginally better models to predict log K(d + 1) values (R(2)  = 0.62-0.79), compared with those from PSLR-DRIFT (R(2)  = 0.61-0.72) and MLR (R(2)  = 0.54-0.79). The DRIFT + pH calibrations were applied to the prediction of log K(d + 1) values in the remaining 4313 soils. An example map of predicted log K(d + 1) values for added soluble MoO4(2-) in soils across Europe is presented. The DRIFT + pH PLSR models provided a rapid and inexpensive tool to assess the risk of mobility and potential availability of boric acid and selected oxoanions in European soils. For these models to be used in the prediction of log K(d + 1) values in soils globally, additional research will be needed to determine if soil variability is accounted on the calibration. © 2014 SETAC.

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

PubMed

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

2014-08-14

This work studies the applicability of a Diffuse Reflectance Infrared Fourier Transform handheld device to perform in situ analyses on Cultural Heritage assets. This portable diffuse reflectance spectrometer has been used to characterise and diagnose the conservation state of (a) building materials of the Guevara Palace (15th century, Segura, Basque Country, Spain) and (b) different 19th century wallpapers manufactured by the Santa Isabel factory (Vitoria-Gasteiz, Basque Country, Spain) and by the well known Dufour and Leroy manufacturers (Paris, France), all of them belonging to the Torre de los Varona Castle (Villanañe, Basque Country, Spain). In all cases, in situ measurements were carried out and also a few samples were collected and measured in the laboratory by diffuse reflectance spectroscopy (DRIFT) in order to validate the information obtained by the handheld instrument. In the analyses performed in situ, distortions in the diffuse reflectance spectra can be observed due to the presence of specular reflection, showing the inverted bands caused by the Reststrahlen effect, in particular on those IR bands with the highest absorption coefficients. This paper concludes that the results obtained in situ by a diffuse reflectance handheld device are comparable to those obtained with laboratory diffuse reflectance spectroscopy equipment and proposes a few guidelines to acquire good spectra in the field, minimising the influence caused by the specular reflection. Copyright © 2014 Elsevier B.V. All rights reserved.

Silicon Drift Detector response function for PIXE spectra fitting

NASA Astrophysics Data System (ADS)

Calzolai, G.; Tapinassi, S.; Chiari, M.; Giannoni, M.; Nava, S.; Pazzi, G.; Lucarelli, F.

2018-02-01

The correct determination of the X-ray peak areas in PIXE spectra by fitting with a computer program depends crucially on accurate parameterization of the detector peak response function. In the Guelph PIXE software package, GUPIXWin, one of the most used PIXE spectra analysis code, the response of a semiconductor detector to monochromatic X-ray radiation is described by a linear combination of several analytical functions: a Gaussian profile for the X-ray line itself, and additional tail contributions (exponential tails and step functions) on the low-energy side of the X-ray line to describe incomplete charge collection effects. The literature on the spectral response of silicon X-ray detectors for PIXE applications is rather scarce, in particular data for Silicon Drift Detectors (SDD) and for a large range of X-ray energies are missing. Using a set of analytical functions, the SDD response functions were satisfactorily reproduced for the X-ray energy range 1-15 keV. The behaviour of the parameters involved in the SDD tailing functions with X-ray energy is described by simple polynomial functions, which permit an easy implementation in PIXE spectra fitting codes.

Online Sensor Drift Compensation for E-Nose Systems Using Domain Adaptation and Extreme Learning Machine.

PubMed

Ma, Zhiyuan; Luo, Guangchun; Qin, Ke; Wang, Nan; Niu, Weina

2018-03-01

Sensor drift is a common issue in E-Nose systems and various drift compensation methods have received fruitful results in recent years. Although the accuracy for recognizing diverse gases under drift conditions has been largely enhanced, few of these methods considered online processing scenarios. In this paper, we focus on building online drift compensation model by transforming two domain adaptation based methods into their online learning versions, which allow the recognition models to adapt to the changes of sensor responses in a time-efficient manner without losing the high accuracy. Experimental results using three different settings confirm that the proposed methods save large processing time when compared with their offline versions, and outperform other drift compensation methods in recognition accuracy.

A pulse-shape discrimination method for improving Gamma-ray spectrometry based on a new digital shaping filter

NASA Astrophysics Data System (ADS)

Qin, Zhang-jian; Chen, Chuan; Luo, Jun-song; Xie, Xing-hong; Ge, Liang-quan; Wu, Qi-fan

2018-04-01

It is a usual practice for improving spectrum quality by the mean of designing a good shaping filter to improve signal-noise ratio in development of nuclear spectroscopy. Another method is proposed in the paper based on discriminating pulse-shape and discarding the bad pulse whose shape is distorted as a result of abnormal noise, unusual ballistic deficit or bad pulse pile-up. An Exponentially Decaying Pulse (EDP) generated in nuclear particle detectors can be transformed into a Mexican Hat Wavelet Pulse (MHWP) and the derivation process of the transform is given. After the transform is performed, the baseline drift is removed in the new MHWP. Moreover, the MHWP-shape can be discriminated with the three parameters: the time difference between the two minima of the MHWP, and the two ratios which are from the amplitude of the two minima respectively divided by the amplitude of the maximum in the MHWP. A new type of nuclear spectroscopy was implemented based on the new digital shaping filter and the Gamma-ray spectra were acquired with a variety of pulse-shape discrimination levels. It had manifested that the energy resolution and the peak-Compton ratio were both improved after the pulse-shape discrimination method was used.

Development of Infrared Library Search Prefilters for Automotive Clear Coats from Simulated Attenuated Total Reflection (ATR) Spectra.

PubMed

Perera, Undugodage Don Nuwan; Nishikida, Koichi; Lavine, Barry K

2018-06-01

A previously published study featuring an attenuated total reflection (ATR) simulation algorithm that mitigated distortions in ATR spectra was further investigated to evaluate its efficacy to enhance searching of infrared (IR) transmission libraries. In the present study, search prefilters were developed from transformed ATR spectra to identify the assembly plant of a vehicle from ATR spectra of the clear coat layer. A total of 456 IR transmission spectra from the Paint Data Query (PDQ) database that spanned 22 General Motors assembly plants and served as a training set cohort were transformed into ATR spectra by the simulation algorithm. These search prefilters were formulated using the fingerprint region (1500 cm -1 to 500 cm -1 ). Both the transformed ATR spectra (training set) and the experimental ATR spectra (validation set) were preprocessed for pattern recognition analysis using the discrete wavelet transform, which increased the signal-to-noise of the ATR spectra by concentrating the signal in specific wavelet coefficients. Attenuated total reflection spectra of 14 clear coat samples (validation set) measured with a Nicolet iS50 Fourier transform IR spectrometer were correctly classified as to assembly plant(s) of the automotive vehicle from which the paint sample originated using search prefilters developed from 456 simulated ATR spectra. The ATR simulation (transformation) algorithm successfully facilitated spectral library matching of ATR spectra against IR transmission spectra of automotive clear coats in the PDQ database.

Online Sensor Drift Compensation for E-Nose Systems Using Domain Adaptation and Extreme Learning Machine

PubMed Central

Luo, Guangchun; Qin, Ke; Wang, Nan; Niu, Weina

2018-01-01

Sensor drift is a common issue in E-Nose systems and various drift compensation methods have received fruitful results in recent years. Although the accuracy for recognizing diverse gases under drift conditions has been largely enhanced, few of these methods considered online processing scenarios. In this paper, we focus on building online drift compensation model by transforming two domain adaptation based methods into their online learning versions, which allow the recognition models to adapt to the changes of sensor responses in a time-efficient manner without losing the high accuracy. Experimental results using three different settings confirm that the proposed methods save large processing time when compared with their offline versions, and outperform other drift compensation methods in recognition accuracy. PMID:29494543

Degenerate SDEs with singular drift and applications to Heisenberg groups

NASA Astrophysics Data System (ADS)

Huang, Xing; Wang, Feng-Yu

2018-09-01

By using the ultracontractivity of a reference diffusion semigroup, Krylov's estimate is established for a class of degenerate SDEs with singular drifts, which leads to existence and pathwise uniqueness by means of Zvonkin's transformation. The main result is applied to singular SDEs on generalized Heisenberg groups.

A transformed path integral approach for solution of the Fokker-Planck equation

NASA Astrophysics Data System (ADS)

Subramaniam, Gnana M.; Vedula, Prakash

2017-10-01

A novel path integral (PI) based method for solution of the Fokker-Planck equation is presented. The proposed method, termed the transformed path integral (TPI) method, utilizes a new formulation for the underlying short-time propagator to perform the evolution of the probability density function (PDF) in a transformed computational domain where a more accurate representation of the PDF can be ensured. The new formulation, based on a dynamic transformation of the original state space with the statistics of the PDF as parameters, preserves the non-negativity of the PDF and incorporates short-time properties of the underlying stochastic process. New update equations for the state PDF in a transformed space and the parameters of the transformation (including mean and covariance) that better accommodate nonlinearities in drift and non-Gaussian behavior in distributions are proposed (based on properties of the SDE). Owing to the choice of transformation considered, the proposed method maps a fixed grid in transformed space to a dynamically adaptive grid in the original state space. The TPI method, in contrast to conventional methods such as Monte Carlo simulations and fixed grid approaches, is able to better represent the distributions (especially the tail information) and better address challenges in processes with large diffusion, large drift and large concentration of PDF. Additionally, in the proposed TPI method, error bounds on the probability in the computational domain can be obtained using the Chebyshev's inequality. The benefits of the TPI method over conventional methods are illustrated through simulations of linear and nonlinear drift processes in one-dimensional and multidimensional state spaces. The effects of spatial and temporal grid resolutions as well as that of the diffusion coefficient on the error in the PDF are also characterized.

A quantitative model for transforming reflectance spectra into the Munsell color space using cone sensitivity functions and opponent process weights.

PubMed

D'Andrade, Roy G; Romney, A Kimball

2003-05-13

This article presents a computational model of the process through which the human visual system transforms reflectance spectra into perceptions of color. Using physical reflectance spectra data and standard human cone sensitivity functions we describe the transformations necessary for predicting the location of colors in the Munsell color space. These transformations include quantitative estimates of the opponent process weights needed to transform cone activations into Munsell color space coordinates. Using these opponent process weights, the Munsell position of specific colors can be predicted from their physical spectra with a mean correlation of 0.989.

Stable discrete representation of relativistically drifting plasmas

DOE PAGES

Kirchen, M.; Lehe, R.; Godfrey, B. B.; ...

2016-10-10

Representing the electrodynamics of relativistically drifting particle ensembles in discrete, co-propagating Galilean coordinates enables the derivation of a Particle-In-Cell algorithm that is intrinsically free of the numerical Cherenkov instability for plasmas flowing at a uniform velocity. Application of the method is shown by modeling plasma accelerators in a Lorentz-transformed optimal frame of reference.

Stable discrete representation of relativistically drifting plasmas

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

Kirchen, M.; Lehe, R.; Godfrey, B. B.

Representing the electrodynamics of relativistically drifting particle ensembles in discrete, co-propagating Galilean coordinates enables the derivation of a Particle-In-Cell algorithm that is intrinsically free of the numerical Cherenkov instability for plasmas flowing at a uniform velocity. Application of the method is shown by modeling plasma accelerators in a Lorentz-transformed optimal frame of reference.

Experimental analysis of drift waves destabilization in a toroidal plasma

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

Riccardi, C.; Xuantong, D.; Salierno, M.

1997-11-01

This paper concerns the study of the development of turbulence in a toroidal magnetoplasma [C. Riccardi {ital et al.}, Plasma Phys. {bold 36}, 1791 (1994)]. This analysis has been performed by evaluating wave number, frequency spectra, and bicoherence coefficients of density fluctuations associated to drift wave propagation. Plasma parameters have been changed over a wide range, in order to identify and characterize density fluctuations both in absence and in presence of nonlinear phenomena. {copyright} {ital 1997 American Institute of Physics.}

The kinetics of the decompositions of the proton bound dimers of 1,4-dimethylpyridine and dimethyl methylphosphonate from atmospheric pressure ion mobility spectra

NASA Astrophysics Data System (ADS)

Ewing, R. G.; Eiceman, G. A.; Harden, C. S.; Stone, J. A.

2006-09-01

The rate constants for the dissociations, A2H+ --> AH+ + A, of the symmetrical proton bound dimers of 2,4-dimethylpyridine and dimethyl methylphosphonate have been determined using an ion mobility spectrometer operating with air as drift gas at ambient pressure. Reaction time was varied by varying the drift electric field. The rate constants were derived from the mobility spectra by determining the rate at which ions decomposed in the drift region. Arrhenius plots with a drift gas containing water vapor at 5 ppmv gave the following activation energies and pre-exponential factors: 2,4-dimethylpyridine, 94 +/- 2 kJ mol-1, log A (s-1) = 15.9 +/- 0.4; dimethyl methylphosphonate, 127 +/- 3 kJ mol-1, log A (s-1) = 15.6 +/- 0.3. The enthalpy changes for the decompositions calculated from the activation energies are in accord with literature values for symmetrical proton bound dimers of oxygen and nitrogen bases. The results for dimethyl methylphosphonate were obtained over the temperature range 478-497 K and are practically independent of water concentration (5-2000 ppmv). The activation energy for 2,4-dimethylpyridine, obtained over the temperature range 340-359 K, decreased to 31 kJ mol-1 in the presence of 2.0 x 103 ppmv of water. At the low temperature, a displacement reaction involving water may account for the decrease. The reduced mobilities of the protonated molecules and the proton bound dimers have been determined over a wide temperature range. While the values for the dimers are essentially independent of the water concentration in the drift gas, those of the protonated molecules show a strong dependence.

Conceptual designs of E × B multistage depressed collectors for gyrotrons

NASA Astrophysics Data System (ADS)

Wu, Chuanren; Pagonakis, Ioannis Gr.; Gantenbein, Gerd; Illy, Stefan; Thumm, Manfred; Jelonnek, John

2017-04-01

Multistage depressed collectors are challenges for high-power, high-frequency fusion gyrotrons. Two concepts exist in the literature: (1) unwinding the spent electron beam cyclotron motion utilizing non-adiabatic transitions of magnetic fields and (2) sorting and collecting the electrons using the E × B drift. To facilitate the collection by the drift, the hollow electron beam can be transformed to one or more thin beams before applying the sorting. There are many approaches, which can transform the hollow electron beam to thin beams; among them, two approaches similar to the tilted electric field collectors of traveling wave tubes are conceptually studied in this paper: the first one transforms the hollow circular electron beam to an elongated elliptic beam, and then the thin elliptic beam is collected by the E × B drift; the second one splits an elliptic or a circular electron beam into two arc-shaped sheet beams; these two parts are collected individually. The functionality of these concepts is proven by CST simulations. A model of a three-stage collector for a 170 GHz, 1 MW gyrotron using the latter approach shows 76% collector efficiency while taking secondary electrons and realistic electron beam characteristics into account.

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

Adamson, B. D.; Coughlan, N. J. A.; Markworth, P. B.

An ion mobility mass spectrometry apparatus for investigating the photoisomerization and photodissociation of electrosprayed molecular ions in the gas phase is described. The device consists of a drift tube mobility spectrometer, with access for a laser beam that intercepts the drifting ion packet either coaxially or transversely, followed by a quadrupole mass filter. An ion gate halfway along the drift region allows the instrument to be used as a tandem ion mobility spectrometer, enabling mobility selection of ions prior to irradiation, with the photoisomer ions being separated over the second half of the drift tube. The utility of the devicemore » is illustrated with photoisomerization and photodissociation action spectra of carbocyanine molecular cations. The mobility resolution of the device for singly charged ions is typically 80 and it has a mass range of 100-440 Da, with the lower limit determined by the drive frequency for the ion funnels, and the upper limit by the quadrupole mass filter.« less

Increasing Saturated Electron-Drift Velocity in Donor-Acceptor Doped pHEMT Heterostructures

NASA Astrophysics Data System (ADS)

Protasov, D. Yu.; Gulyaev, D. V.; Bakarov, A. K.; Toropov, A. I.; Erofeev, E. V.; Zhuravlev, K. S.

2018-03-01

Field dependences of the electron-drift velocity in typical pseudomorphic high-electron-mobility transistor (pHEMT) heteroepitaxial structures (HESs) and in those with donor-acceptor doped (DApHEMT) heterostructures with quantum-well (QW) depth increased by 0.8-0.9 eV with the aid of acceptor layers have been studied by a pulsed technique. It is established that the saturated electron-drift velocity in DA-pHEMT-HESs is 1.2-1.3 times greater than that in the usual pHEMT-HESs. The electroluminescence (EL) spectra of DA-pHEMT-HESs do not contain emission bands related to the recombination in widebandgap layers (QW barriers). The EL intensity in these HESs is not saturated with increasing electric field. This is indicative of a suppressed real-space transfer of hot electrons from QW to barrier layers, which accounts for the observed increase in the saturated electron-drift velocity.

Investigating Separate and Concurrent Approaches for Item Parameter Drift in 3PL Item Response Theory Equating

ERIC Educational Resources Information Center

Arce-Ferrer, Alvaro J.; Bulut, Okan

2017-01-01

This study examines separate and concurrent approaches to combine the detection of item parameter drift (IPD) and the estimation of scale transformation coefficients in the context of the common item nonequivalent groups design with the three-parameter item response theory equating. The study uses real and synthetic data sets to compare the two…

Spectral-Temporal Evolution of Low-Frequency Pulsations in the Microwave Radiation of Solar Flares

NASA Astrophysics Data System (ADS)

Zaitsev, V. V.; Kislyakov, A. G.; Urpo, S.; Stepanov, A. V.; Shkelev, E. I.

2003-10-01

Low-frequency pulsations of 22 and 37 GHz microwave radiation detected during solar flares are analyzed. Several microwave bursts observed at the Metsähovi Radio Observatory are studied with time resolutions of 100 and 50 ms. A fast Fourier transformation with a sliding window and the Wigner-Ville method are used to obtain frequency-time diagrams for the low-frequency pulsations, which are interpreted as natural oscillations of coronal magnetic loops; the dynamical spectra of the pulsations are synthesized for the first time. Three types of low-frequency fluctuations modulating the flare microwave radiation can be distinguished in the observations. First, there are fast and slow magneto-acoustic oscillations with periods of 0.5 0.8 s and 200 280 s, respectively. The fast magneto-acoustic oscillations appear as trains of narrow-band signals with durations of 100 200 s, a positive frequency drift dν/dt=0.25 MHz/min, and frequency splitting δν=0.01 0.05 Hz. Second, there are natural oscillations of the coronal magnetic loops as equivalent electrical circuits. These oscillations have periods of 0.5 10 s and positive or negative frequency drift rates dν/dt=8×10-3 Hz/min or dν/dt=-1.3×10-2 Hz/min, depending on the phase of the radio outburst. Third, there are modulations of the microwave radiation by short periodic pulses with a period of 20 s. The dynamical spectra of the low-frequency pulsations supply important information about the parameters of the magnetic loops: the ratio of the loop radius to its length r/L≈0.1, the plasma parameter β≈10-3, the ratio of the plasma densities outside and inside the loop ρe/ρi≈10-2, and the electrical current flowing along the loop I≈1012 A.

Effects of Americium-241 and humic substances on Photobacterium phosphoreum: bioluminescence and diffuse reflectance FTIR spectroscopic studies.

PubMed

Kamnev, Alexander A; Tugarova, Anna V; Selivanova, Maria A; Tarantilis, Petros A; Polissiou, Moschos G; Kudryasheva, Nadezhda S

2013-01-01

The integral bioluminescence (BL) intensity of live Photobacterium phosphoreum cells (strain 1883 IBSO), sampled at the stationary growth stage (20 h), was monitored for further 300 h in the absence (control) and presence of (241)Am (an α-emitting radionuclide of a high specific activity) in the growth medium. The activity concentration of (241)Am was 2 kBq l(-1); [(241)Am]=6.5×10(-11) M. Parallel experiments were also performed with water-soluble humic substances (HS, 2.5 mg l(-1); containing over 70% potassium humate) added to the culture medium as a possible detoxifying agent. The BL spectra of all the bacterial samples were very similar (λ(max)=481±3 nm; FWHM=83±3 nm) showing that (241)Am (also with HS) influenced the bacterial BL system at stages prior to the formation of electronically excited states. The HS added per se virtually did not influence the integral BL intensity. In the presence of (241)Am, BL was initially activated but inhibited after 180 h, while the system (241)Am+HS showed an effective activation of BL up to 300 h which slowly decreased with time. Diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy, applied to dry cell biomass sampled at the stationary growth phase, was used to control possible metabolic responses of the bacteria to the α-radioactivity stress (observed earlier for other bacteria under other stresses). The DRIFT spectra were all very similar showing a low content of intracellular poly-3-hydroxybutyrate (at the level of a few percent of dry biomass) and no or negligible spectroscopic changes in the presence of (241)Am and/or HS. This assumes the α-radioactivity effect to be transmitted by live cells mainly to the bacterial BL enzyme system, with negligible structural or compositional changes in cellular macrocomponents at the stationary growth phase. Copyright © 2012 Elsevier B.V. All rights reserved.

Effects of americium-241 and humic substances on Photobacterium phosphoreum: Bioluminescence and diffuse reflectance FTIR spectroscopic studies

NASA Astrophysics Data System (ADS)

Kamnev, Alexander A.; Tugarova, Anna V.; Selivanova, Maria A.; Tarantilis, Petros A.; Polissiou, Moschos G.; Kudryasheva, Nadezhda S.

The integral bioluminescence (BL) intensity of live Photobacterium phosphoreum cells (strain 1883 IBSO), sampled at the stationary growth stage (20 h), was monitored for further 300 h in the absence (control) and presence of 241Am (an α-emitting radionuclide of a high specific activity) in the growth medium. The activity concentration of 241Am was 2 kBq l-1; [241Am] = 6.5 × 10-11 M. Parallel experiments were also performed with water-soluble humic substances (HS, 2.5 mg l-1; containing over 70% potassium humate) added to the culture medium as a possible detoxifying agent. The BL spectra of all the bacterial samples were very similar (λmax = 481 ± 3 nm; FWHM = 83 ± 3 nm) showing that 241Am (also with HS) influenced the bacterial BL system at stages prior to the formation of electronically excited states. The HS added per se virtually did not influence the integral BL intensity. In the presence of 241Am, BL was initially activated but inhibited after 180 h, while the system 241Am + HS showed an effective activation of BL up to 300 h which slowly decreased with time. Diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy, applied to dry cell biomass sampled at the stationary growth phase, was used to control possible metabolic responses of the bacteria to the α-radioactivity stress (observed earlier for other bacteria under other stresses). The DRIFT spectra were all very similar showing a low content of intracellular poly-3-hydroxybutyrate (at the level of a few percent of dry biomass) and no or negligible spectroscopic changes in the presence of 241Am and/or HS. This assumes the α-radioactivity effect to be transmitted by live cells mainly to the bacterial BL enzyme system, with negligible structural or compositional changes in cellular macrocomponents at the stationary growth phase.

Effect of radiance-to-reflectance transformation and atmosphere removal on maximum likelihood classification accuracy of high-dimensional remote sensing data

NASA Technical Reports Server (NTRS)

Hoffbeck, Joseph P.; Landgrebe, David A.

1994-01-01

Many analysis algorithms for high-dimensional remote sensing data require that the remotely sensed radiance spectra be transformed to approximate reflectance to allow comparison with a library of laboratory reflectance spectra. In maximum likelihood classification, however, the remotely sensed spectra are compared to training samples, thus a transformation to reflectance may or may not be helpful. The effect of several radiance-to-reflectance transformations on maximum likelihood classification accuracy is investigated in this paper. We show that the empirical line approach, LOWTRAN7, flat-field correction, single spectrum method, and internal average reflectance are all non-singular affine transformations, and that non-singular affine transformations have no effect on discriminant analysis feature extraction and maximum likelihood classification accuracy. (An affine transformation is a linear transformation with an optional offset.) Since the Atmosphere Removal Program (ATREM) and the log residue method are not affine transformations, experiments with Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) data were conducted to determine the effect of these transformations on maximum likelihood classification accuracy. The average classification accuracy of the data transformed by ATREM and the log residue method was slightly less than the accuracy of the original radiance data. Since the radiance-to-reflectance transformations allow direct comparison of remotely sensed spectra with laboratory reflectance spectra, they can be quite useful in labeling the training samples required by maximum likelihood classification, but these transformations have only a slight effect or no effect at all on discriminant analysis and maximum likelihood classification accuracy.

Modification of kaolinite surfaces through mechanochemical activation with quartz: A diffuse reflectance infrared fourier transform and chemometrics study.

PubMed

Carmody, Onuma; Frost, Ray L; Kristóf, János; Kokot, Serge; Kloprogge, J Theo; Makó, Eva

2006-12-01

Studies of kaolinite surfaces are of industrial importance. One useful method for studying the changes in kaolinite surface properties is to apply chemometric analyses to the kaolinite surface infrared spectra. A comparison is made between the mechanochemical activation of Kiralyhegy kaolinites with significant amounts of natural quartz and the mechanochemical activation of Zettlitz kaolinite with added quartz. Diffuse reflectance infrared Fourier transform (DRIFT) spectra were analyzed using principal component analysis (PCA) and multi-criteria decision making (MCDM) methods, the preference ranking organization method for enrichment evaluations (PROMETHEE) and geometrical analysis for interactive assistance (GAIA). The clear discrimination of the Kiralyhegy spectral objects on the two PC scores plots (400-800 and 800-2030 cm(-1)) indicated the dominance of quartz. Importantly, no ordering of any spectral objects appeared to be related to grinding time in the PC plots of these spectral regions. Thus, neither the kaolinite nor the quartz are systematically responsive to grinding time according to the spectral criteria investigated. The third spectral region (2600-3800 cm(-1), OH vibrations), showed apparent systematic ordering of the Kiralyhegy and, to a lesser extent, Zettlitz spectral objects with grinding time. This was attributed to the effect of the natural quartz on the delamination of kaolinite and the accompanying phenomena (i.e., formation of kaolinite spheres and water). The mechanochemical activation of kaolinite and quartz, through dry grinding, results in changes to the surface structure. Different grinding times were adopted to study the rate of destruction of the kaolinite and quartz structures. This relationship (i.e., grinding time) was classified using PROMETHEE and GAIA methodology.

Influence of site and soil properties on the DRIFT spectra of northern cold-region soils [Influence of site and soil properties on the mid-infrared spectra of northern cold-region soils

DOE PAGES

Matamala, Roser; Calderon, Francisco J.; Jastrow, Julie D.; ...

2017-06-05

Here, we investigated the influence of site characteristics and soil properties on the chemical composition of organic matter in soils collected from a latitudinal transect across Alaska through analysis of diffuse reflectance Fourier transform mid infrared (MidIR) spectra of bulk soils. The study included 119 soil samples collected from 28 sites including tundra, boreal forest, and grassland ecosystems. Organic, mineral, and cryoturbated soil horizons, both seasonally and perennially frozen, from a variety of depths and edaphic conditions were examined. The amount and chemical composition of organic matter as well as site and soil properties exerted a strong influence on themore » MidIR spectra. The spectra were highly sensitive to the extent of organic matter decomposition, enabling the ordination of Oi, Oe and Oa organic horizons. Differences in absorbance intensity for several spectral bands indicated that Oi horizons contained greater abundance of relatively fresh residues, phenolic-OH compounds, aliphatic compounds (waxes, lipids and fats), and carbohydrates. In contrast, Oa horizons had a greater presence of amide groups (possibly from microbial residues), aromatics, C=C bonds, carboxylates and carboxylic acids. Another significant factor differentiating these horizons was the incorporation of clays and silicates into the decomposing organic matter of Oa horizons. Calculated height peak ratios showed a clear trend to greater decomposition among Oi, Oe and Oa. The MidIR spectra were related to many site/soil attributes including land cover type, parent material, and associated factors, such as permafrost presence/absence, soil drainage, horizon depth, bulk density, cation exchange capacity, and pH. Single MidIR spectral bands were identified that might be used in future studies to quickly estimate the organic and inorganic carbon, total nitrogen, and carbon:nitrogen ratios of soils from northern latitudes. Lastly, our results demonstrate that the information contained in MidIR spectra of bulk soil integrates the quantity and chemical composition of soil organic matter with soil forming factors and highlights the potential for using this information to assess the degradation state of organic matter stored in northern cold-region soils.« less

Influence of site and soil properties on the DRIFT spectra of northern cold-region soils [Influence of site and soil properties on the mid-infrared spectra of northern cold-region soils

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

Matamala, Roser; Calderon, Francisco J.; Jastrow, Julie D.

Here, we investigated the influence of site characteristics and soil properties on the chemical composition of organic matter in soils collected from a latitudinal transect across Alaska through analysis of diffuse reflectance Fourier transform mid infrared (MidIR) spectra of bulk soils. The study included 119 soil samples collected from 28 sites including tundra, boreal forest, and grassland ecosystems. Organic, mineral, and cryoturbated soil horizons, both seasonally and perennially frozen, from a variety of depths and edaphic conditions were examined. The amount and chemical composition of organic matter as well as site and soil properties exerted a strong influence on themore » MidIR spectra. The spectra were highly sensitive to the extent of organic matter decomposition, enabling the ordination of Oi, Oe and Oa organic horizons. Differences in absorbance intensity for several spectral bands indicated that Oi horizons contained greater abundance of relatively fresh residues, phenolic-OH compounds, aliphatic compounds (waxes, lipids and fats), and carbohydrates. In contrast, Oa horizons had a greater presence of amide groups (possibly from microbial residues), aromatics, C=C bonds, carboxylates and carboxylic acids. Another significant factor differentiating these horizons was the incorporation of clays and silicates into the decomposing organic matter of Oa horizons. Calculated height peak ratios showed a clear trend to greater decomposition among Oi, Oe and Oa. The MidIR spectra were related to many site/soil attributes including land cover type, parent material, and associated factors, such as permafrost presence/absence, soil drainage, horizon depth, bulk density, cation exchange capacity, and pH. Single MidIR spectral bands were identified that might be used in future studies to quickly estimate the organic and inorganic carbon, total nitrogen, and carbon:nitrogen ratios of soils from northern latitudes. Lastly, our results demonstrate that the information contained in MidIR spectra of bulk soil integrates the quantity and chemical composition of soil organic matter with soil forming factors and highlights the potential for using this information to assess the degradation state of organic matter stored in northern cold-region soils.« less

Diversity of soils near rover deploy region

NASA Technical Reports Server (NTRS)

1997-01-01

The surface near the rover's egress from the lander contains bright red drift (#1), dark gray rocks such as Cradle (#3), soil intermediate in color to the rocks and drift (#2), and dark red soil on and around the rock Lamb (#4). Globally, Mars is characterized by similar color variations. The spectra of these sites have been ratioed to the drift to highlight their differences. The rocks are less red and have less of a bend in the spectrum at visible wavelengths, indicating less ferric minerals and a more unweathered composition than drift. The intermediate colored soils appear intermediate in the spectral properties as well. The dark red soil at Lamb is darker than drift by about equally as red; the curvature of spectrum at visible wavelengths indicates either more ferric minerals or a larger particle size.

Mars Pathfinder is the second in NASA's Discovery program of low-cost spacecraft with highly focused science goals. The Jet Propulsion Laboratory, Pasadena, CA, developed and manages the Mars Pathfinder mission for NASA's Office of Space Science, Washington, D.C. JPL is an operating division of the California Institute of Technology (Caltech).

Cosmic ray proton spectra at low rigidities

NASA Technical Reports Server (NTRS)

Seo, E. S.; Ormes, J. F.; Streitmatter, R. E.; Lloyd-Evans, J.; Jones, W. V.

1990-01-01

The cosmic ray proton rigidity spectra have been investigated with data collected in the Low Energy Antiproton (LEAP) balloon flight experiment flown from Prince Albert, Canada in 1987. The LEAP apparatus was designed to measure antiprotons using a superconducting magnet spectrometer with ancillary scintillator, time-of-flight, and liquid Cherenkov detectors. After reaching float altitude the balloon drifted south and west to higher geomagnetic cutoffs. The effect of the changing geomagnetic cutoff on the observed spectra was observed during analysis of the proton data along the balloon trajectory. This is the first measurement of the primary and splash albedo spectra over a wide rigidity range (few hundred MV to about 100 GV) with a single instrument.

Energy spectra and pitch angle distributions of storm-time and substorm injected protons.

NASA Technical Reports Server (NTRS)

Konradi, A.; Williams, D. J.; Fritz, T. A.

1973-01-01

Discussion of the energy spectra and pitch angle distributions of ring current protons observed with the solid-state proton detector of Explorer 45 during the main and fast recovery phases of a storm on Dec. 17, 1971. Appearances of characteristic changes in the pitch angle distributions of roughly 100-eV protons are interpreted as pitch angle dispersion of rapidly injected protons during their azimuthal drift at L values above 5.

High level tritiated water monitoring by Bremsstrahlung counting using a silicon drift detector

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

Niemes, S.; Sturm, M.; Michling, R.

2015-03-15

The β-ray induced X-ray spectrometry (BIXS) is a promising technique to monitor the tritium concentration in a fuel cycle of a fusion reactor. For in-situ measurements of high level tritiated water by Bremsstrahlung counting, the characteristics of a low-noise silicon drift detector (SDD) have been examined at the Tritium Laboratory Karlsruhe (TLK). In static measurements with constant sample volume and tritium concentration, the Bremsstrahlung spectra of tritiated water samples in a concentration range of 0.02 to 15 MBq/ml have been obtained. The volume has been kept constant at 5 cm{sup 3}. The observed spectra are well above the noise threshold.more » In addition to X-rays induced by β-rays, the spectra feature X-ray fluorescence peaks of the surrounding materials. No indications of memory effects have been observed. A linear relation between the X-ray intensity and the tritium concentration was obtained and the lower detection limit of the setup has been determined to 1 MBq ml{sup -1}, assessed by the Curie criterion. In addition, the spectra obtained experimentally could be reproduced with high agreement by Monte-Carlo simulations using the GEANT4-tool-kit. It was found that the present detection system is applicable to non-invasive measurements of high-level tritiated water and the SDD is a convenient tool to detect the low energy Bremsstrahlung X-rays. (authors)« less

A robust H.264/AVC video watermarking scheme with drift compensation.

PubMed

Jiang, Xinghao; Sun, Tanfeng; Zhou, Yue; Wang, Wan; Shi, Yun-Qing

2014-01-01

A robust H.264/AVC video watermarking scheme for copyright protection with self-adaptive drift compensation is proposed. In our scheme, motion vector residuals of macroblocks with the smallest partition size are selected to hide copyright information in order to hold visual impact and distortion drift to a minimum. Drift compensation is also implemented to reduce the influence of watermark to the most extent. Besides, discrete cosine transform (DCT) with energy compact property is applied to the motion vector residual group, which can ensure robustness against intentional attacks. According to the experimental results, this scheme gains excellent imperceptibility and low bit-rate increase. Malicious attacks with different quantization parameters (QPs) or motion estimation algorithms can be resisted efficiently, with 80% accuracy on average after lossy compression.

A Robust H.264/AVC Video Watermarking Scheme with Drift Compensation

PubMed Central

Sun, Tanfeng; Zhou, Yue; Shi, Yun-Qing

2014-01-01

A robust H.264/AVC video watermarking scheme for copyright protection with self-adaptive drift compensation is proposed. In our scheme, motion vector residuals of macroblocks with the smallest partition size are selected to hide copyright information in order to hold visual impact and distortion drift to a minimum. Drift compensation is also implemented to reduce the influence of watermark to the most extent. Besides, discrete cosine transform (DCT) with energy compact property is applied to the motion vector residual group, which can ensure robustness against intentional attacks. According to the experimental results, this scheme gains excellent imperceptibility and low bit-rate increase. Malicious attacks with different quantization parameters (QPs) or motion estimation algorithms can be resisted efficiently, with 80% accuracy on average after lossy compression. PMID:24672376

An analysis of the role of drift waves in equatorial spread F

NASA Technical Reports Server (NTRS)

Labelle, J.; Kelley, M. C.; Seyler, C. E.

1986-01-01

An account is given of results of rocket measurements of the wave number spectrum of equatorial spread F irregularities, with emphasis on wavelengths less than 100 m. The measurements were made from two sounding rockets launched from Peru as part of Project Condor. The Condor density fluctuation spectra display a break at a wavelength near 100 m, identical to that found in the PLUMEX experiment (Kelley et al., 1982). The Condor data also confirm a subrange in which the density and the wave potential obey the Boltzmann relation - a strong indication of the presence of low-frequency electrostatic waves with finite wavelength parallel to the magnetic field, perhaps low-frequency drift waves as proposed by Kelley et al. The Condor data are also consistent with the previous conjecture that drift waves only exist above 300 km altitude. To investigate the difference in spectra observed over two altitude ranges, the data must be fitted to a form for the power spectrum taken from Keskinen and Ossakow (1981). The fitted spectrum, along with empirically determined growth and dissipation rates, is used to calculate the energy pumped into the spectrum at long wavelengths as well as the energy dissipated at shorter wavelengths. It is found that the energy is balanced by classical collisional effects in the low-altitude case, but energy balance in the high-altitude case requires an enhanced dissipation of about 500 times that due to classical diffusion. The model is consistent with, but does not uniquely imply, an inverse cascade of drift wave turbulence in equatorial spread F.

Method for enhancing the resolving power of ion mobility separations over a limited mobility range

DOEpatents

Shvartsburg, Alexandre A; Tang, Keqi; Smith, Richard D

2014-09-23

A method for raising the resolving power, specificity, and peak capacity of conventional ion mobility spectrometry is disclosed. Ions are separated in a dynamic electric field comprising an oscillatory field wave and opposing static field, or at least two counter propagating waves with different parameters (amplitude, profile, frequency, or speed). As the functional dependencies of mean drift velocity on the ion mobility in a wave and static field or in unequal waves differ, only single species is equilibrated while others drift in either direction and are mobility-separated. An ion mobility spectrum over a limited range is then acquired by measuring ion drift times through a fixed distance inside the gas-filled enclosure. The resolving power in the vicinity of equilibrium mobility substantially exceeds that for known traveling-wave or drift-tube IMS separations, with spectra over wider ranges obtainable by stitching multiple segments. The approach also enables low-cutoff, high-cutoff, and bandpass ion mobility filters.

Wavelets, non-linearity and turbulence in fusion plasmas

NASA Astrophysics Data System (ADS)

van Milligen, B. Ph.

Introduction Linear spectral analysis tools Wavelet analysis Wavelet spectra and coherence Joint wavelet phase-frequency spectra Non-linear spectral analysis tools Wavelet bispectra and bicoherence Interpretation of the bicoherence Analysis of computer-generated data Coupled van der Pol oscillators A large eddy simulation model for two-fluid plasma turbulence A long wavelength plasma drift wave model Analysis of plasma edge turbulence from Langmuir probe data Radial coherence observed on the TJ-IU torsatron Bicoherence profile at the L/H transition on CCT Conclusions

Nonlinear-drifted Brownian motion with multiple hidden states for remaining useful life prediction of rechargeable batteries

NASA Astrophysics Data System (ADS)

Wang, Dong; Zhao, Yang; Yang, Fangfang; Tsui, Kwok-Leung

2017-09-01

Brownian motion with adaptive drift has attracted much attention in prognostics because its first hitting time is highly relevant to remaining useful life prediction and it follows the inverse Gaussian distribution. Besides linear degradation modeling, nonlinear-drifted Brownian motion has been developed to model nonlinear degradation. Moreover, the first hitting time distribution of the nonlinear-drifted Brownian motion has been approximated by time-space transformation. In the previous studies, the drift coefficient is the only hidden state used in state space modeling of the nonlinear-drifted Brownian motion. Besides the drift coefficient, parameters of a nonlinear function used in the nonlinear-drifted Brownian motion should be treated as additional hidden states of state space modeling to make the nonlinear-drifted Brownian motion more flexible. In this paper, a prognostic method based on nonlinear-drifted Brownian motion with multiple hidden states is proposed and then it is applied to predict remaining useful life of rechargeable batteries. 26 sets of rechargeable battery degradation samples are analyzed to validate the effectiveness of the proposed prognostic method. Moreover, some comparisons with a standard particle filter based prognostic method, a spherical cubature particle filter based prognostic method and two classic Bayesian prognostic methods are conducted to highlight the superiority of the proposed prognostic method. Results show that the proposed prognostic method has lower average prediction errors than the particle filter based prognostic methods and the classic Bayesian prognostic methods for battery remaining useful life prediction.

Combined corona discharge and UV photoionization source for ion mobility spectrometry.

PubMed

Bahrami, Hamed; Tabrizchi, Mahmoud

2012-08-15

An ion mobility spectrometer is described which is equipped with two non-radioactive ion sources, namely an atmospheric pressure photoionization and a corona discharge ionization source. The two sources cannot only run individually but are additionally capable of operating simultaneously. For photoionization, a UV lamp was mounted parallel to the axis of the ion mobility cell. The corona discharge electrode was mounted perpendicular to the UV radiation. The total ion current from the photoionization source was verified as a function of lamp current, sample flow rate, and drift field. Simultaneous operation of the two ionization sources was investigated by recording ion mobility spectra of selected samples. The design allows one to observe peaks from either the corona discharge or photoionization individually or simultaneously. This makes it possible to accurately compare peaks in the ion mobility spectra from each individual source. Finally, the instrument's capability for discriminating two peaks appearing in approximately identical drift times using each individual ionization source is demonstrated. Copyright © 2012 Elsevier B.V. All rights reserved.

Oscillations and Waves in Radio Source of Drifting Pulsation Structures

NASA Astrophysics Data System (ADS)

Karlický, Marian; Rybák, Ján; Bárta, Miroslav

2018-04-01

Drifting pulsation structures (DPSs) are considered to be radio signatures of the plasmoids formed during magnetic reconnection in the impulsive phase of solar flares. In the present paper we analyze oscillations and waves in seven examples of drifting pulsation structures, observed by the 800 - 2000 MHz Ondřejov Radiospectrograph. For their analysis we use a new type of oscillation maps, which give us much more information as regards processes in DPSs than that in previous analyses. Based on these oscillation maps, made from radio spectra by the wavelet technique, we recognized quasi-periodic oscillations with periods ranging from about 1 to 108 s in all studied DPSs. This strongly supports the idea that DPSs are generated during a fragmented magnetic reconnection. Phases of most the oscillations in DPSs, especially for the period around 1 s, are synchronized ("infinite" frequency drift) in the whole frequency range of DPSs. For longer periods in some DPSs we found that the phases of the oscillations drift with the frequency drift in the interval from -17 to +287 MHz s^{-1}. We propose that these drifting phases can be caused (a) by the fast or slow magnetosonic waves generated during the magnetic reconnection and propagating through the plasmoid, (b) by a quasi-periodic structure in the plasma inflowing to the reconnection forming a plasmoid, and (c) by a quasi-periodically varying reconnection rate in the X-point of the reconnection close to the plasmoid.

Common Ground on the Transformation of Teaching?

ERIC Educational Resources Information Center

Herdman, Paul

2012-01-01

Finland does a number of things to support their children well, but one of the big factors is that they have strong teachers. With the US drifting down the international depth chart of educational performance, what can reformers and teachers do to ensure they learn from the world's best and transform their teaching profession in a way that makes…

Real-space post-processing correction of thermal drift and piezoelectric actuator nonlinearities in scanning tunneling microscope images.

PubMed

Yothers, Mitchell P; Browder, Aaron E; Bumm, Lloyd A

2017-01-01

We have developed a real-space method to correct distortion due to thermal drift and piezoelectric actuator nonlinearities on scanning tunneling microscope images using Matlab. The method uses the known structures typically present in high-resolution atomic and molecularly resolved images as an internal standard. Each image feature (atom or molecule) is first identified in the image. The locations of each feature's nearest neighbors are used to measure the local distortion at that location. The local distortion map across the image is simultaneously fit to our distortion model, which includes thermal drift in addition to piezoelectric actuator hysteresis and creep. The image coordinates of the features and image pixels are corrected using an inverse transform from the distortion model. We call this technique the thermal-drift, hysteresis, and creep transform. Performing the correction in real space allows defects, domain boundaries, and step edges to be excluded with a spatial mask. Additional real-space image analyses are now possible with these corrected images. Using graphite(0001) as a model system, we show lattice fitting to the corrected image, averaged unit cell images, and symmetry-averaged unit cell images. Statistical analysis of the distribution of the image features around their best-fit lattice sites measures the aggregate noise in the image, which can be expressed as feature confidence ellipsoids.

Real-space post-processing correction of thermal drift and piezoelectric actuator nonlinearities in scanning tunneling microscope images

NASA Astrophysics Data System (ADS)

Yothers, Mitchell P.; Browder, Aaron E.; Bumm, Lloyd A.

2017-01-01

We have developed a real-space method to correct distortion due to thermal drift and piezoelectric actuator nonlinearities on scanning tunneling microscope images using Matlab. The method uses the known structures typically present in high-resolution atomic and molecularly resolved images as an internal standard. Each image feature (atom or molecule) is first identified in the image. The locations of each feature's nearest neighbors are used to measure the local distortion at that location. The local distortion map across the image is simultaneously fit to our distortion model, which includes thermal drift in addition to piezoelectric actuator hysteresis and creep. The image coordinates of the features and image pixels are corrected using an inverse transform from the distortion model. We call this technique the thermal-drift, hysteresis, and creep transform. Performing the correction in real space allows defects, domain boundaries, and step edges to be excluded with a spatial mask. Additional real-space image analyses are now possible with these corrected images. Using graphite(0001) as a model system, we show lattice fitting to the corrected image, averaged unit cell images, and symmetry-averaged unit cell images. Statistical analysis of the distribution of the image features around their best-fit lattice sites measures the aggregate noise in the image, which can be expressed as feature confidence ellipsoids.

Relative Contributions of Agricultural Drift, Para-Occupational ...

EPA Pesticide Factsheets

Background: Increased pesticide concentrations in house dust in agricultural areas have been attributed to several exposure pathways, including agricultural drift, para-occupational, and residential use. Objective: To guide future exposure assessment efforts, we quantified relative contributions of these pathways using meta-regression models of published data on dust pesticide concentrations. Methods: From studies in North American agricultural areas published from 1995-2015, we abstracted dust pesticide concentrations reported as summary statistics (e.g., geometric means (GM)). We analyzed these data using mixed-effects meta-regression models that weighted each summary statistic by its inverse variance. Dependent variables were either the log-transformed GM (drift) or the log-transformed ratio of GMs from two groups (para-occupational, residential use). Results: For the drift pathway, predicted GMs decreased sharply and nonlinearly, with GMs 64% lower in homes 250 m versus 23 m from fields (inter-quartile range of published data) based on 52 statistics from 7 studies. For the para-occupational pathway, GMs were 2.3 times higher (95% confidence interval [CI]: 1.5-3.3; 15 statistics, 5 studies) in homes of farmers who applied pesticides more versus less recently or frequently. For the residential use pathway, GMs were 1.3 (95%CI: 1.1-1.4) and 1.5 (95%CI: 1.2-1.9) times higher in treated versus untreated homes, when the probability that a pesticide was used for

Spectral characteristics of the bentonite loaded with benzyldimethyloctadecylammonium chloride, hexadecyltrimethylammonium bromide and dimethyldioctadecylammonium bromide

NASA Astrophysics Data System (ADS)

Majdan, Marek; Maryuk, Oksana; Gładysz-Płaska, Agnieszka; Pikus, Stanisław; Kwiatkowski, Ryszard

2008-02-01

The spectral characterization, including the FTIR, DRIFT (diffusive reflectance), SWAXS (small and wide angle X-ray scattering) spectra comparison of the sodium bentonite modified by BDMODA-Cl (benzyldimethyloctadecylammonium chloride), HDTMA-Br (hexadecyltrimethylammonium bromide), DDA-Br (dimethyldioctadecylammonium bromide) is presented in the paper. The FTIR spectra show the shift of C-H stretching vibrations: νsym(CH2), νasym(CH2) of surfactants methylene chains toward lower frequencies (from 2855 to 2851 cm -1 for νsym(CH2) and from 2927 to 2918 cm -1 for νansym(CH2) with the surfactant concentration in bentonite phase. The bending vibrations δH-O-H in water molecules change their positions in the direction of higher frequencies (from 1634 to 1647 cm -1) with the surfactant concentration for bentonite-BDMODA and bentonite-DDA contrary to bentonite-HDTMA, where the constant position δH-O-H is explained as the consequence of the lower concentration of the hydrogen bonded water in bentonite-HDTMA phase when compared with the remaining forms of bentonite. The DRIFT spectra reveal dramatic shift of the νSi-O stretching vibration toward higher frequencies upon intercalation of the sodium bentonite with the surfactant cations. The SWAXS spectra and SEM images of the bentonite are the evidence of somewhat different sorption mechanism of DDA-Br when compared with the BDMODA-Cl and HDTMA-Br, including remarkable external surface sorption contribution in the overall sorption.

Stability of proton-bound clusters of alkyl alcohols, aldehydes and ketones in Ion Mobility Spectrometry.

PubMed

Jurado-Campos, Natividad; Garrido-Delgado, Rocío; Martínez-Haya, Bruno; Eiceman, Gary A; Arce, Lourdes

2018-08-01

Significant substances in emerging applications of ion mobility spectrometry such as breath analysis for clinical diagnostics and headspace analysis for food purity include low molar mass alcohols, ketones, aldehydes and esters which produce mobility spectra containing protonated monomers and proton-bound dimers. Spectra for all n- alcohols, aldehydes and ketones from carbon number three to eight exhibited protonated monomers and proton-bound dimers with ion drift times of 6.5-13.3 ms at ambient pressure and from 35° to 80 °C in nitrogen. Only n-alcohols from 1-pentanol to 1-octanol produced proton-bound trimers which were sufficiently stable to be observed at these temperatures and drift times of 12.8-16.3 ms. Polar functional groups were protected in compact structures in ab initio models for proton-bound dimers of alcohols, ketones and aldehydes. Only alcohols formed a V-shaped arrangement for proton-bound trimers strengthening ion stability and lifetime. In contrast, models for proton-bound trimers of aldehydes and ketones showed association of the third neutral through weak, non-specific, long-range interactions consistent with ion dissociation in the ion mobility drift tube before arriving at the detector. Collision cross sections derived from reduced mobility coefficients in nitrogen gas atmosphere support the predicted ion structures and approximate degrees of hydration. Copyright © 2018 Elsevier B.V. All rights reserved.

Development of a Fourier-transform ion cyclotron resonance mass spectrometer-ion mobility spectrometer

NASA Astrophysics Data System (ADS)

Bluhm, Brian K.; Gillig, Kent J.; Russell, David H.

2000-11-01

In an effort to incorporate ion-molecule reaction chemistry with ion mobility measurements we designed and constructed a novel instrument that combines a Fourier-transform ion cyclotron resonance (ICR) mass spectrometer with an ion mobility drift cell and a time-of-flight mass spectrometer. Measured mobilities for Ar+ and CO+ in helium are in excellent agreement with accepted literature values demonstrating that there are no adverse effects from the magnetic field on ion mobility measurements. Drift cell pressure, extracted from the measured mobility of Ar+ in helium, indicate that a pressure of ˜0.25 Torr is achieved in the present configuration. There are significant technological challenges associated with combining ICR and ion mobility that occurred during construction of this instrument, such as differential pumping and aperture alignment are presented.

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

PubMed Central

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

2014-01-01

Diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy is a well-known technique for thin film characterization. Since all asbestos species exhibit intense adsorptions peaks in the 4000–400 cm−1 region of the infrared spectrum, a quantitative analysis of asbestos in bulk samples by DRIFT is possible. In this work, different quantitative analytical procedures have been used to quantify chrysotile content in bulk materials produced by building requalification: partial least squares (PLS) chemometrics, the Linear Calibration Curve Method (LCM) and the Method of Additions (MoA). Each method has its own pros and cons, but all give affordable results for material characterization: the amount of asbestos (around 10%, weight by weight) can be determined with precision and accuracy (errors less than 0.1). PMID:28788467

Inhibition of Zero Drift in Perovskite-Based Photodetector Devices via [6,6]-Phenyl-C61-butyric Acid Methyl Ester Doping.

PubMed

Liu, Yintao; Jia, Renxu; Wang, Yucheng; Hu, Ziyang; Zhang, Yuming; Pang, Tiqiang; Zhu, Yuejin; Luan, Suzhen

2017-05-10

Zero drift can severely deteriorate the stability of the light-dark current ratio, detectivity, and responsivity of photodetectors. In this paper, the effects of a [6,6]-phenyl-C61-butyric acid methyl ester (PCBM)-doped perovskite-based photodetector device on the inhibition of zero drift under dark state are discussed. Two kinds of photodetectors (Au/CH 3 NH 3 PbI x Cl 3-x /Au and Au/CH 3 NH 3 PbI x Cl 3-x :PCBM/Au) were prepared, and the materials and photodetector devices were measured by scanning electron microscopy, X-ray diffraction, photoluminescence, ultraviolet absorption spectra, and current-voltage and current-time measurements. It was found that similar merit parameters, including light-dark current ratio (∼10 2 ), detectivity (∼10 11 Jones), and responsivity were obtained for these two kinds of photodetectors. However, the drift of Au/CH 3 NH 3 PbI x Cl 3-x :PCBM/Au devices is negligible, while a drift of ∼0.2 V exists in Au/CH 3 NH 3 PbI x Cl 3-x /Au devices. A new model is proposed based on the hindering theory of ion (vacancy) migration, and it is believed that the dopant PCBM can hinder the ion (vacancy) migration of perovskite materials to suppress the phenomenon of zero drift in perovskite-based photodetectors.

Investigations of the drift mobility of carriers and density of states in nanocrystalline CdS thin films

NASA Astrophysics Data System (ADS)

Singh, Baljinder; Singh, Janpreet; Kaur, Jagdish; Moudgil, R. K.; Tripathi, S. K.

2016-06-01

Nanocrystalline Cadmium Sulfide (nc-CdS) thin films have been prepared on well-cleaned glass substrate at room temperature (300 K) by thermal evaporation technique using inert gas condensation (IGC) method. X-ray diffraction (XRD) analysis reveals that the films crystallize in hexagonal structure with preferred orientation along [002] direction. Scanning electron microscope (SEM) and Transmission electron microscope (TEM) studies reveal that grains are spherical in shape and uniformly distributed over the glass substrates. The optical band gap of the film is estimated from the transmittance spectra. Electrical parameters such as Hall coefficient, carrier type, carrier concentration, resistivity and mobility are determined using Hall measurements at 300 K. Transit time and mobility are estimated from Time of Flight (TOF) transient photocurrent technique in gap cell configuration. The measured values of electron drift mobility from TOF and Hall measurements are of the same order. Constant Photocurrent Method in ac-mode (ac-CPM) is used to measure the absorption spectra in low absorption region. By applying derivative method, we have converted the measured absorption data into a density of states (DOS) distribution in the lower part of the energy gap. The value of Urbach energy, steepness parameter and density of defect states have been calculated from the absorption and DOS spectra.

Effect of baseline corrections on response spectra for two recordings of the 1999 Chi-Chi, Taiwan, earthquake

USGS Publications Warehouse

Boore, David M.

1999-01-01

Displacements derived from the accelerogram recordings of the 1999 Chi-Chi, Taiwan earthquake at stations TCU078 and TCU129 show drifts when only a simple baseline derived from the pre-event portion of the record is removed from the records. The appearance of the velocity and displacement records suggests that changes in the zero-level of the acceleration are responsible for these drifts. The source of the shifts in zero-level are unknown, but might include tilts in the instruments or the response of the instruments to strong shaking. This note illustrates the effect on the velocity, displacement, and response spectra of several schemes for accounting for these baseline shifts. The most important conclusion for earthquake engineering purposes is that the response spectra for periods less than about 20 sec are unaffected by the baseline correction. The results suggest, however, that staticdisplac ements estimated from the instruments should be used with caution. Although limited to the analysis of only two recordings, the results may have more general significance both for the many other recordings of this earthquake and for data that will be obtained in the future from similar high-quality accelerograph networks now being installed or soon to be installed in many parts of the world.

XAP, a program for deconvolution and analysis of complex X-ray spectra

USGS Publications Warehouse

Quick, James E.; Haleby, Abdul Malik

1989-01-01

The X-ray analysis program (XAP) is a spectral-deconvolution program written in BASIC and specifically designed to analyze complex spectra produced by energy-dispersive X-ray analytical systems (EDS). XAP compensates for spectrometer drift, utilizes digital filtering to remove background from spectra, and solves for element abundances by least-squares, multiple-regression analysis. Rather than base analyses on only a few channels, broad spectral regions of a sample are reconstructed from standard reference spectra. The effects of this approach are (1) elimination of tedious spectrometer adjustments, (2) removal of background independent of sample composition, and (3) automatic correction for peak overlaps. Although the program was written specifically to operate a KEVEX 7000 X-ray fluorescence analytical system, it could be adapted (with minor modifications) to analyze spectra produced by scanning electron microscopes, electron microprobes, and probes, and X-ray defractometer patterns obtained from whole-rock powders.

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.

An LC-IMS-MS Platform Providing Increased Dynamic Range for High-Throughput Proteomic Studies

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

Baker, Erin Shammel; Livesay, Eric A.; Orton, Daniel J.

2010-02-05

A high-throughput approach and platform using 15 minute reversed-phase capillary liquid chromatography (RPLC) separations in conjunction with ion mobility spectrometry-mass spectrometry (IMS-MS) measurements was evaluated for the rapid analysis of complex proteomics samples. To test the separation quality of the short LC gradient, a sample was prepared by spiking twenty reference peptides at varying concentrations from 1 ng/mL to 10 µg/mL into a tryptic digest of mouse blood plasma and analyzed with both a LC-Linear Ion Trap Fourier Transform (FT) MS and LC-IMS-TOF MS. The LC-FT MS detected thirteen out of the twenty spiked peptides that had concentrations ≥100 ng/mL.more » In contrast, the drift time selected mass spectra from the LC-IMS-TOF MS analyses yielded identifications for nineteen of the twenty peptides with all spiking level present. The greater dynamic range of the LC-IMS-TOF MS system could be attributed to two factors. First, the LC-IMS-TOF MS system enabled drift time separation of the low concentration spiked peptides from the high concentration mouse peptide matrix components, reducing signal interference and background, and allowing species to be resolved that would otherwise be obscured by other components. Second, the automatic gain control (AGC) in the linear ion trap of the hybrid FT MS instrument limits the number of ions that are accumulated to reduce space charge effects, but in turn limits the achievable dynamic range compared to the TOF detector.« less

Using multiple calibration sets to improve the quantitative accuracy of partial least squares (PLS) regression on open-path fourier transform infrared (OP/FT-IR) spectra of ammonia over wide concentration ranges

USDA-ARS?s Scientific Manuscript database

A technique of using multiple calibration sets in partial least squares regression (PLS) was proposed to improve the quantitative determination of ammonia from open-path Fourier transform infrared spectra. The spectra were measured near animal farms, and the path-integrated concentration of ammonia...

Application of a Laplace transform pair model for high-energy x-ray spectral reconstruction.

PubMed

Archer, B R; Almond, P R; Wagner, L K

1985-01-01

A Laplace transform pair model, previously shown to accurately reconstruct x-ray spectra at diagnostic energies, has been applied to megavoltage energy beams. The inverse Laplace transforms of 2-, 6-, and 25-MV attenuation curves were evaluated to determine the energy spectra of these beams. The 2-MV data indicate that the model can reliably reconstruct spectra in the low megavoltage range. Experimental limitations in acquiring the 6-MV transmission data demonstrate the sensitivity of the model to systematic experimental error. The 25-MV data result in a physically realistic approximation of the present spectrum.

Classification of ion mobility spectra by functional groups using neural networks

NASA Technical Reports Server (NTRS)

Bell, S.; Nazarov, E.; Wang, Y. F.; Eiceman, G. A.

1999-01-01

Neural networks were trained using whole ion mobility spectra from a standardized database of 3137 spectra for 204 chemicals at various concentrations. Performance of the network was measured by the success of classification into ten chemical classes. Eleven stages for evaluation of spectra and of spectral pre-processing were employed and minimums established for response thresholds and spectral purity. After optimization of the database, network, and pre-processing routines, the fraction of successful classifications by functional group was 0.91 throughout a range of concentrations. Network classification relied on a combination of features, including drift times, number of peaks, relative intensities, and other factors apparently including peak shape. The network was opportunistic, exploiting different features within different chemical classes. Application of neural networks in a two-tier design where chemicals were first identified by class and then individually eliminated all but one false positive out of 161 test spectra. These findings establish that ion mobility spectra, even with low resolution instrumentation, contain sufficient detail to permit the development of automated identification systems.

UV Spectrophotometric Simultaneous Determination of Paracetamol and Ibuprofen in Combined Tablets by Derivative and Wavelet Transforms

PubMed Central

Hoang, Vu Dang; Ly, Dong Thi Ha; Tho, Nguyen Huu; Minh Thi Nguyen, Hue

2014-01-01

The application of first-order derivative and wavelet transforms to UV spectra and ratio spectra was proposed for the simultaneous determination of ibuprofen and paracetamol in their combined tablets. A new hybrid approach on the combined use of first-order derivative and wavelet transforms to spectra was also discussed. In this application, DWT (sym6 and haar), CWT (mexh), and FWT were optimized to give the highest spectral recoveries. Calibration graphs in the linear concentration ranges of ibuprofen (12–32 mg/L) and paracetamol (20–40 mg/L) were obtained by measuring the amplitudes of the transformed signals. Our proposed spectrophotometric methods were statistically compared to HPLC in terms of precision and accuracy. PMID:24949492

UV spectrophotometric simultaneous determination of paracetamol and ibuprofen in combined tablets by derivative and wavelet transforms.

PubMed

Hoang, Vu Dang; Ly, Dong Thi Ha; Tho, Nguyen Huu; Nguyen, Hue Minh Thi

2014-01-01

The application of first-order derivative and wavelet transforms to UV spectra and ratio spectra was proposed for the simultaneous determination of ibuprofen and paracetamol in their combined tablets. A new hybrid approach on the combined use of first-order derivative and wavelet transforms to spectra was also discussed. In this application, DWT (sym6 and haar), CWT (mexh), and FWT were optimized to give the highest spectral recoveries. Calibration graphs in the linear concentration ranges of ibuprofen (12-32 mg/L) and paracetamol (20-40 mg/L) were obtained by measuring the amplitudes of the transformed signals. Our proposed spectrophotometric methods were statistically compared to HPLC in terms of precision and accuracy.

Electromagnetic nonlinear gyrokinetics with polarization drift

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

Duthoit, F.-X.; Hahm, T. S., E-mail: tshahm@snu.ac.kr; Wang, Lu

2014-08-15

A set of new nonlinear electromagnetic gyrokinetic Vlasov equation with polarization drift and gyrokinetic Maxwell equations is systematically derived by using the Lie-transform perturbation method in toroidal geometry. For the first time, we recover the drift-kinetic expression for parallel acceleration [R. M. Kulsrud, in Basic Plasma Physics, edited by A. A. Galeev and R. N. Sudan (North-Holland, Amsterdam, 1983)] from the nonlinear gyrokinetic equations, thereby bridging a gap between the two formulations. This formalism should be useful in addressing nonlinear ion Compton scattering of intermediate-mode-number toroidal Alfvén eigenmodes for which the polarization current nonlinearity [T. S. Hahm and L. Chen,more » Phys. Rev. Lett. 74, 266 (1995)] and the usual finite Larmor radius effects should compete.« less

Electromagnetic nonlinear gyrokinetics with polarization drift

NASA Astrophysics Data System (ADS)

Duthoit, F.-X.; Hahm, T. S.; Wang, Lu

2014-08-01

A set of new nonlinear electromagnetic gyrokinetic Vlasov equation with polarization drift and gyrokinetic Maxwell equations is systematically derived by using the Lie-transform perturbation method in toroidal geometry. For the first time, we recover the drift-kinetic expression for parallel acceleration [R. M. Kulsrud, in Basic Plasma Physics, edited by A. A. Galeev and R. N. Sudan (North-Holland, Amsterdam, 1983)] from the nonlinear gyrokinetic equations, thereby bridging a gap between the two formulations. This formalism should be useful in addressing nonlinear ion Compton scattering of intermediate-mode-number toroidal Alfvén eigenmodes for which the polarization current nonlinearity [T. S. Hahm and L. Chen, Phys. Rev. Lett. 74, 266 (1995)] and the usual finite Larmor radius effects should compete.

Enhanced effect of water vapor on complete oxidation of formaldehyde in air with ozone over MnOx catalysts at room temperature.

PubMed

Zhao, De-Zhi; Shi, Chuan; Li, Xiao-Song; Zhu, Ai-Min; Jang, Ben W-L

2012-11-15

At room temperature, the enhanced effect of water vapor on ozone catalytic oxidation (OZCO) of formaldehyde to CO2 over MnOx catalysts and the reaction stability was reported. In a dry air stream, only below 20% of formaldehyde could be oxidized into CO2 by O3. In humid air streams (RH≥55%), ∼100% of formaldehyde were oxidized into CO2 by O3 and the reaction stability was significantly enhanced. Meanwhile, in situ Diffuse Reflectance Infrared Fourier Transform (DRIFT) spectra of OZCO of HCHO demonstrate that the amount of both monodentate and bidentate carbonate species on MnOx, in the dry stream, increased gradually with time on stream (TOS). However, in the humid stream, almost no accumulation of carbonate species on the catalysts was observed. To clarify the enhanced mechanism, formaldehyde surface reactions and CO2 adsorption/desorption on the fresh, O3 and O3+H2O treated MnOx catalysts were examined comparatively. Copyright © 2012 Elsevier B.V. All rights reserved.

Fourier transform spectroscopy of cotton and cotton trash

USDA-ARS?s Scientific Manuscript database

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...

On Drift Effects in Velocity and Displacement of Greek Uncorrected Digital Strong Motion Data

NASA Astrophysics Data System (ADS)

Skarlatoudis, A.; Margaris, B.

2005-12-01

Fifty years after the first installation of analog accelerographs, digital instruments recording the strong-motion came in operation. Their advantages comparing to the analog ones are obvious and they have been described in detail in several works. Nevertheless it has been pointed out that velocity and displacement values derived from several accelerograms, recorded in various strong earthquakes worldwide (e.g. 1999 Chi-Chi, Taiwan, Hector Mine, 2002 Denali) by digital instruments, are plagued by drifts when only a simple baseline correction derived from the pre-event portion of the record is removed. In Greece a significant number of accelerographic networks and arrays have been deployed covering the whole area. Digital accelerographs now constitute a significant part of the National Strong Motion network of the country. Detailed analyses of the data processing of accelerograms recorded by digital instruments exhibited that the same drifts exist in the Greek strong motion database. In this work, a methodology proposed and described in various articles (Boore, 2001; 2003; 2005) for removing the aforementioned drifts of the accelerograms is applied. It is also attempted a careful look of the nature of the drifts for understanding the noise characteristics relative to the signal. The intrinsic behaviour of signal to noise ratio is crucial for the adequacy of baseline corrections applied on digital uncorrected accelerograms. Velocities and displacements of the uncorrected and corrected accelerograms are compared and the drift effects in the Fourier and response spectra are presented.

Oscillations in the 45 - 5000 MHz Radio Spectrum of the 18 April 2014 Flare

NASA Astrophysics Data System (ADS)

Karlický, Marian; Rybák, Ján; Monstein, Christian

2017-07-01

Using a new type of oscillation map, made from the radio spectra by the wavelet technique, we study the 18 April 2014 M7.3 flare (SOL2014-04-18T13:03:00L245C017). We find a quasi-periodic character of this flare with periods in the range 65 - 115 seconds. At the very beginning of this flare, in connection with the drifting pulsation structure (plasmoid ejection), we find that the 65 - 115 s oscillation phase slowly drifts towards lower frequencies, which indicates an upward propagating wave initiated at the start of the magnetic reconnection. Many periods (1 - 200 seconds) are found in the drifting pulsation structure, which documents multi-scale and multi-periodic processes. On this drifting structure, fiber bursts with a characteristic period of about one second are superimposed, whose frequency drift is similar to that of the drifting 65 - 115 s oscillation phase. We also checked periods found in this flare by the EUV Imaging Spectrometer (EIS)/ Hinode and Interface Region Imaging Spectrograph (IRIS) observations. We recognize the type III bursts (electron beams) as proposed, but their time coincidence with the EIS and IRIS peaks is not very good. The reason probably is that the radio spectrum is a whole-disk record consisting of all bursts from any location, while the EIS and IRIS peaks are emitted only from locations of slits in the EIS and IRIS observations.

Tunneling Photocurrent Assisted by Interlayer Excitons in Staggered van der Waals Hetero-Bilayers.

PubMed

Luong, Dinh Hoa; Lee, Hyun Seok; Neupane, Guru Prakash; Roy, Shrawan; Ghimire, Ganesh; Lee, Jin Hee; Vu, Quoc An; Lee, Young Hee

2017-09-01

Vertically stacked van der Waals (vdW) heterostructures have been suggested as a robust platform for studying interfacial phenomena and related electric/optoelectronic devices. While the interlayer Coulomb interaction mediated by the vdW coupling has been extensively studied for carrier recombination processes in a diode transport, its correlation with the interlayer tunneling transport has not been elucidated. Here, a contrast is reported between tunneling and drift photocurrents tailored by the interlayer coupling strength in MoSe 2 /MoS 2 hetero-bilayers (HBs). The interfacial coupling modulated by thermal annealing is identified by the interlayer phonon coupling in Raman spectra and the emerging interlayer exciton peak in photoluminescence spectra. In strongly coupled HBs, positive photocurrents are observed owing to the inelastic band-to-band tunneling assisted by interlayer excitons that prevail over exciton recombinations. By contrast, weakly coupled HBs exhibit a negative photovoltaic diode behavior, manifested as a drift current without interlayer excitonic emissions. This study sheds light on tailoring the tunneling transport for numerous optoelectronic HB devices. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Photocatalytic Activity of Vanadium-Substituted ETS-10

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

Nash,M.; Rykov, S.; Lobo, R.

2007-01-01

Various amounts of vanadium have been isomorphously substituted for titanium in ETS-10, creating samples with V/(V+Ti) ratios of 0.13, 0.33, 0.43, and 1.00 and characterized experimentally using Raman, near-edge X-ray absorption fine structure (NEXAFS), X-ray powder diffraction, N{sub 2} adsorption, scanning electron microscopy (SEM), UV/vis spectroscopy, and diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS). Raman spectra reveal a disordered chain structure that contains different V-O bonds along with the presence of a V-O-Ti peak. The UV/vis spectra of the vanadium samples have three new absorption features in the visible region at 450, 594, and 850 nm, suggesting both V{sup 4+}more » and V{sup 5+} are present in the samples. NEXAFS results confirm the presence of both V{sup 5+} and V{sup 4+} in the vanadium samples, with a fraction of V{sup 4+} within the range of 0.2-0.4. The addition of vanadium lowers the band gap energy of ETS-10 from 4.32 eV to a minimum of 3.58 eV for the 0.43ETVS-10 sample. Studies of the photocatalytic polymerization of ethylene show that the 594 nm transition has no photocatalytic activity. The visible transition around 450 nm in the vanadium-incorporated samples is photocatalytically active, and the lower-concentration vanadium samples have higher photocatalytic activity than that of ETS-10 and AM-6, the all-vanadium analogue of ETS-10.« less

Generation and evolution of anisotropic turbulence and related energy transfer in drifting proton-alpha plasmas

NASA Astrophysics Data System (ADS)

Maneva, Y. G.; Poedts, S.

2018-05-01

The power spectra of magnetic field fluctuations in the solar wind typically follow a power-law dependence with respect to the observed frequencies and wave-numbers. The background magnetic field often influences the plasma properties, setting a preferential direction for plasma heating and acceleration. At the same time the evolution of the solar-wind turbulence at the ion and electron scales is influenced by the plasma properties through local micro-instabilities and wave-particle interactions. The solar-wind-plasma temperature and the solar-wind turbulence at sub- and sup-ion scales simultaneously show anisotropic features, with different components and fluctuation power in parallel with and perpendicular to the orientation of the background magnetic field. The ratio between the power of the magnetic field fluctuations in parallel and perpendicular direction at the ion scales may vary with the heliospheric distance and depends on various parameters, including the local wave properties and nonthermal plasma features, such as temperature anisotropies and relative drift speeds. In this work we have performed two-and-a-half-dimensional hybrid simulations to study the generation and evolution of anisotropic turbulence in a drifting multi-ion species plasma. We investigate the evolution of the turbulent spectral slopes along and across the background magnetic field for the cases of initially isotropic and anisotropic turbulence. Finally, we show the effect of the various turbulent spectra for the local ion heating in the solar wind.

Minor Distortions with Major Consequences: Correcting Distortions in Imaging Spectrographs

PubMed Central

Esmonde-White, Francis W. L.; Esmonde-White, Karen A.; Morris, Michael D.

2010-01-01

Projective transformation is a mathematical correction (implemented in software) used in the remote imaging field to produce distortion-free images. We present the application of projective transformation to correct minor alignment and astigmatism distortions that are inherent in dispersive spectrographs. Patterned white-light images and neon emission spectra were used to produce registration points for the transformation. Raman transects collected on microscopy and fiber-optic systems were corrected using established methods and compared with the same transects corrected using the projective transformation. Even minor distortions have a significant effect on reproducibility and apparent fluorescence background complexity. Simulated Raman spectra were used to optimize the projective transformation algorithm. We demonstrate that the projective transformation reduced the apparent fluorescent background complexity and improved reproducibility of measured parameters of Raman spectra. Distortion correction using a projective transformation provides a major advantage in reducing the background fluorescence complexity even in instrumentation where slit-image distortions and camera rotation were minimized using manual or mechanical means. We expect these advantages should be readily applicable to other spectroscopic modalities using dispersive imaging spectrographs. PMID:21211158

Modeling of ion acceleration through drift and diffusion at interplanetary shocks

NASA Technical Reports Server (NTRS)

Decker, R. B.; Vlahos, L.

1986-01-01

A test particle simulation designed to model ion acceleration through drift and diffusion at interplanetary shocks is described. The technique consists of integrating along exact particle orbits in a system where the angle between the shock normal and mean upstream magnetic field, the level of magnetic fluctuations, and the energy of injected particles can assume a range of values. The technique makes it possible to study time-dependent shock acceleration under conditions not amenable to analytical techniques. To illustrate the capability of the numerical model, proton acceleration was considered under conditions appropriate for interplanetary shocks at 1 AU, including large-amplitude transverse magnetic fluctuations derived from power spectra of both ambient and shock-associated MHD waves.

Improved classification accuracy in 1- and 2-dimensional NMR metabolomics data using the variance stabilising generalised logarithm transformation

PubMed Central

Parsons, Helen M; Ludwig, Christian; Günther, Ulrich L; Viant, Mark R

2007-01-01

Background Classifying nuclear magnetic resonance (NMR) spectra is a crucial step in many metabolomics experiments. Since several multivariate classification techniques depend upon the variance of the data, it is important to first minimise any contribution from unwanted technical variance arising from sample preparation and analytical measurements, and thereby maximise any contribution from wanted biological variance between different classes. The generalised logarithm (glog) transform was developed to stabilise the variance in DNA microarray datasets, but has rarely been applied to metabolomics data. In particular, it has not been rigorously evaluated against other scaling techniques used in metabolomics, nor tested on all forms of NMR spectra including 1-dimensional (1D) 1H, projections of 2D 1H, 1H J-resolved (pJRES), and intact 2D J-resolved (JRES). Results Here, the effects of the glog transform are compared against two commonly used variance stabilising techniques, autoscaling and Pareto scaling, as well as unscaled data. The four methods are evaluated in terms of the effects on the variance of NMR metabolomics data and on the classification accuracy following multivariate analysis, the latter achieved using principal component analysis followed by linear discriminant analysis. For two of three datasets analysed, classification accuracies were highest following glog transformation: 100% accuracy for discriminating 1D NMR spectra of hypoxic and normoxic invertebrate muscle, and 100% accuracy for discriminating 2D JRES spectra of fish livers sampled from two rivers. For the third dataset, pJRES spectra of urine from two breeds of dog, the glog transform and autoscaling achieved equal highest accuracies. Additionally we extended the glog algorithm to effectively suppress noise, which proved critical for the analysis of 2D JRES spectra. Conclusion We have demonstrated that the glog and extended glog transforms stabilise the technical variance in NMR metabolomics datasets. This significantly improves the discrimination between sample classes and has resulted in higher classification accuracies compared to unscaled, autoscaled or Pareto scaled data. Additionally we have confirmed the broad applicability of the glog approach using three disparate datasets from different biological samples using 1D NMR spectra, 1D projections of 2D JRES spectra, and intact 2D JRES spectra. PMID:17605789

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

PubMed

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

2004-02-01

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

Discriminant analysis of fused positive and negative ion mobility spectra using multivariate self-modeling mixture analysis and neural networks.

PubMed

Chen, Ping; Harrington, Peter B

2008-02-01

A new method coupling multivariate self-modeling mixture analysis and pattern recognition has been developed to identify toxic industrial chemicals using fused positive and negative ion mobility spectra (dual scan spectra). A Smiths lightweight chemical detector (LCD), which can measure positive and negative ion mobility spectra simultaneously, was used to acquire the data. Simple-to-use interactive self-modeling mixture analysis (SIMPLISMA) was used to separate the analytical peaks in the ion mobility spectra from the background reactant ion peaks (RIP). The SIMPLSIMA analytical components of the positive and negative ion peaks were combined together in a butterfly representation (i.e., negative spectra are reported with negative drift times and reflected with respect to the ordinate and juxtaposed with the positive ion mobility spectra). Temperature constrained cascade-correlation neural network (TCCCN) models were built to classify the toxic industrial chemicals. Seven common toxic industrial chemicals were used in this project to evaluate the performance of the algorithm. Ten bootstrapped Latin partitions demonstrated that the classification of neural networks using the SIMPLISMA components was statistically better than neural network models trained with fused ion mobility spectra (IMS).

Examinations of the matrix isolation fourier transform infrared spectra of organic compounds: Part XII

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

Coleman, W. M., III; Gordon, B. M.; Lawrence, B. M.

1989-02-01

Matrix isolation Fourier transform infrared spectra (MI/FT-IR), massspectra (MS), carbon-13 Nuclear Magnetic Resonance (/sup 13/C-NMR) spectra,condensed-phase infrared spectra, and vapor-phase infrared (IR)spectra are presented for a series of terpene compounds. Subtle differencesin positional and configurational isomers commonly found withterpenes could be easily detected by the MI/FT-IR spectra. The resultsare comparable in some aspects to those obtainable from /sup 13/C-NMR andthin-film IR; however, most importantly, they are acquired at the lownanogram level for MI/FT-IR, as compared to the milligram level forthe other techniques. These results represent an advance in the technologyavailable for the analysis of complex mixtures such as essential oilscontainingmore » terpene-like molecules.« less

Self-organized criticality: An interplay between stable and turbulent regimes of multiple anodic double layers in glow discharge plasma

NASA Astrophysics Data System (ADS)

Alex, Prince; Carreras, Benjamin Andres; Arumugam, Saravanan; Sinha, Suraj Kumar

2018-05-01

The role of self-organized criticality (SOC) in the transformation of multiple anodic double layers (MADLs) from the stable to turbulent regime has been investigated experimentally as the system approaches towards critical behavior. The experiment was performed in a modified glow discharge plasma setup, and the initial stable state of MADL comprising three concentric perceptible layers was produced when the drift velocity of electrons towards the anode exceeds the electron thermal velocity (νd ≥ 1.3νte). The macroscopic arrangement of both positive and negative charges in opposite layers of MADL is attributed to the self-organization scenario. Beyond νd ≥ 3νte, MADL begins to collapse and approaches critical and supercritical states through layer reduction which continue till the last remaining layer of the double layer is transformed into a highly unstable radiant anode glow. The avalanche resulting from the collapse of MADL leads to the rise of turbulence in the system. Long-range correlations, a key signature of SOC, have been explored in the turbulent floating potential fluctuations using the rescaled-range analysis technique. The result shows that the existence of the self-similarity regime with self-similarity parameter H varies between 0.55 and 0.91 for time lags longer than the decorrelation time. The power law tail in the rank function, slowly decaying tail of the autocorrelation function, and 1/f behavior of the power spectra of the fluctuations are consistent with the fact that SOC plays a conclusive role in the transformation of MADL from the stable to turbulent regime. Since the existence of SOC gives a measure of complexity in the system, the result provides the condition under which complexity arises in cold plasma.

The fractional Fourier transform and applications

NASA Technical Reports Server (NTRS)

Bailey, David H.; Swarztrauber, Paul N.

1991-01-01

This paper describes the 'fractional Fourier transform', which admits computation by an algorithm that has complexity proportional to the fast Fourier transform algorithm. Whereas the discrete Fourier transform (DFT) is based on integral roots of unity e exp -2(pi)i/n, the fractional Fourier transform is based on fractional roots of unity e exp -2(pi)i(alpha), where alpha is arbitrary. The fractional Fourier transform and the corresponding fast algorithm are useful for such applications as computing DFTs of sequences with prime lengths, computing DFTs of sparse sequences, analyzing sequences with noninteger periodicities, performing high-resolution trigonometric interpolation, detecting lines in noisy images, and detecting signals with linearly drifting frequencies. In many cases, the resulting algorithms are faster by arbitrarily large factors than conventional techniques.

In-Swath Spray Deposition Characteristics of a Low Drift Nozzle for Low Volume Aerial Application - Preliminary Results.

USDA-ARS?s Scientific Manuscript database

CP flat-fan nozzles with selectable tips were evaluated for droplet spectra and coverage using water sensitive papers placed in the spray swath. This study used low application volumes (1, 2, and 3 GPA) at a certain spray application height as measured precisely by laser mounted in the aircraft. No...

Two-dimensional fourier transform spectrometer

DOEpatents

DeFlores, Lauren; Tokmakoff, Andrei

2016-10-25

The present invention relates to a system and methods for acquiring two-dimensional Fourier transform (2D FT) spectra. Overlap of a collinear pulse pair and probe induce a molecular response which is collected by spectral dispersion of the signal modulated probe beam. Simultaneous collection of the molecular response, pulse timing and characteristics permit real time phasing and rapid acquisition of spectra. Full spectra are acquired as a function of pulse pair timings and numerically transformed to achieve the full frequency-frequency spectrum. This method demonstrates the ability to acquire information on molecular dynamics, couplings and structure in a simple apparatus. Multi-dimensional methods can be used for diagnostic and analytical measurements in the biological, biomedical, and chemical fields.

Two-dimensional fourier transform spectrometer

DOEpatents

DeFlores, Lauren; Tokmakoff, Andrei

2013-09-03

The present invention relates to a system and methods for acquiring two-dimensional Fourier transform (2D FT) spectra. Overlap of a collinear pulse pair and probe induce a molecular response which is collected by spectral dispersion of the signal modulated probe beam. Simultaneous collection of the molecular response, pulse timing and characteristics permit real time phasing and rapid acquisition of spectra. Full spectra are acquired as a function of pulse pair timings and numerically transformed to achieve the full frequency-frequency spectrum. This method demonstrates the ability to acquire information on molecular dynamics, couplings and structure in a simple apparatus. Multi-dimensional methods can be used for diagnostic and analytical measurements in the biological, biomedical, and chemical fields.

Hydroacoustic signals generated by parked and drifting icebergs in the Southern Indian and Pacific Oceans

NASA Astrophysics Data System (ADS)

Talandier, Jacques; Hyvernaud, Olivier; Reymond, Dominique; Okal, Emile A.

2006-06-01

We report the detection, principally by the French Polynesian seismic network, of hydroacoustic signals generated inside large icebergs, either `parked' along the Wilkes coast of Antarctica in the Indian Ocean, or drifting in the Southern Pacific Ocean between latitudes of 55° and 65°S, during the years 2002-2004. The signals can be classified into two very broad families, based on the nature of their spectra. A first group features prominently monochromatic signals, whose frequency can, however, fluctuate with time during a single sequence of emission (typically lasting a few to a few tens of minutes). Such signals are generally reminiscent of those detected in 2000 in the Ross Sea and are generated principally in the Indian Ocean `iceberg parking lot', between longitudes 144°E and 156°E. A new family of signals features a much broader spectrum, superimposed on a number of preferential frequencies suggesting the background activation of a number of resonators; these signals occur both in the parking lot and in the Southern Pacific. Further variations in spectra are documented inside each family. On the basis of similar in situ observations on Ross Sea icebergs under project SOUTHBERG, the first family is generally interpreted as expressing a stick-and-slip process during collisions between large iceberg masses. The second family of signals are observed during exceptional episodes of the otherwise silent drift of the icebergs in the deep Pacific Basin, some of which correlate with their passage over the various fronts defining the oceanographic southern convergence zone. Finally, a most recent episode of activity, generally similar to the above first family, was detected on 2004 December 3-4, at the ocean entry of the Dibble Ice Tongue, 600 km west of the parking lot along the coast of Antarctica. It is interpreted as resulting from collisions between large drifting icebergs and fragments of the ice tongue calved off during its disintegration, as documented by satellite imagery.

Laboratory spectroscopy of meteorite samples at UV-vis-NIR wavelengths: Analysis and discrimination by principal components analysis

NASA Astrophysics Data System (ADS)

Penttilä, Antti; Martikainen, Julia; Gritsevich, Maria; Muinonen, Karri

2018-02-01

Meteorite samples are measured with the University of Helsinki integrating-sphere UV-vis-NIR spectrometer. The resulting spectra of 30 meteorites are compared with selected spectra from the NASA Planetary Data System meteorite spectra database. The spectral measurements are transformed with the principal component analysis, and it is shown that different meteorite types can be distinguished from the transformed data. The motivation is to improve the link between asteroid spectral observations and meteorite spectral measurements.

Polydyne displacement interferometer using frequency-modulated light

NASA Astrophysics Data System (ADS)

Arablu, Masoud; Smith, Stuart T.

2018-05-01

A radio-frequency Frequency-Modulated (FM) signal is used to diffract a He-Ne laser beam through an Acousto-Optic Modulator (AOM). Due to the modulation of the FM signal, the measured spectra of the diffracted beams comprise a series of phase-synchronized harmonics that have exact integer frequency separation. The first diffraction side-beam emerging from the AOM is selected by a slit to be used in a polydyne displacement interferometer in a Michelson interferometer topology. The displacement measurement is derived from the phase measurement of selected modulation harmonic pairs. Individual harmonic frequency amplitudes are measured using discrete Fourier transform applied to the signal from a single photodetector. Phase signals are derived from the changes in the amplitudes of different harmonic pairs (typically odd-even pairs) with the phase being extracted using a standard quadrature method. In this study, two different modulation frequencies of 5 and 10 kHz are used at different modulation depths. The measured displacements by different harmonic pairs are compared with a commercial heterodyne interferometer being used as a reference for these studies. Measurements obtained from five different harmonic pairs when the moving mirror of the interferometer is scanned over ranges up to 10 μm all show differences of less than 50 nm from the reference interferometer measurements. A drift test was also used to evaluate the differences between the polydyne interferometer and reference measurements that had different optical path lengths of approximately 25 mm and 50 mm, respectively. The drift test results indicate that about half of the differences can be attributed to temperature, pressure, and humidity variations. Other influences include Abbe and thermal expansion effects. Rough magnitude estimates using simple models for these two effects can account for remaining observed deviations.

Extraction of Qualitative Features from Sensor Data Using Windowed Fourier Transform

NASA Technical Reports Server (NTRS)

Amini, Abolfazl M.; Figueroa, Fenando

2003-01-01

In this paper, we use Matlab to model the health monitoring of a system through the information gathered from sensors. This implies assessment of the condition of the system components. Once a normal mode of operation is established any deviation from the normal behavior indicates a change. This change may be due to a malfunction of an element, a qualitative change, or a change due to a problem with another element in the network. For example, if one sensor indicates that the temperature in the tank has experienced a step change then a pressure sensor associated with the process in the tank should also experience a step change. The step up and step down as well as sensor disturbances are assumed to be exponential. An RC network is used to model the main process, which is step-up (charging), drift, and step-down (discharging). The sensor disturbances and spike are added while the system is in drift. The system is allowed to run for a period equal to three time constant of the main process before changes occur. Then each point of the signal is selected with a trailing data collected previously. Two trailing lengths of data are selected, one equal to two time constants of the main process and the other equal to two time constants of the sensor disturbance. Next, the DC is removed from each set of data and then the data are passed through a window followed by calculation of spectra for each set. In order to extract features the signal power, peak, and spectrum are plotted vs time. The results indicate distinct shapes corresponding to each process. The study is also carried out for a number of Gaussian distributed noisy cases.

Direct spectroscopic evidence for isolated silanols in SiO x/Al 2O 3 and their formation mechanism

DOE PAGES

Mouat, Aidan R.; Kobayashi, Takeshi; Pruski, Marek; ...

2017-02-27

Here, the preparation and unambiguous characterization of isolated Brønsted-acidic silanol species on silica–alumina catalysts presents a key challenge in the rational design of solid acid catalysts. In this report, atomic layer deposition (ALD) and liquid-phase preparation (chemical liquid deposition, CLD) are used to install the SiO x sites on Al 2O 3 catalysts using the same Si source (tetraethylorthosilicate, TEOS). The ALD-derived and CLD-derived SiO x sites are probed with dynamic nuclear polarization (DNP)-enhanced 29Si– 29Si double-quantum/single-quantum (DQ/SQ) correlation NMR spectroscopy. The investigation reveals conclusively that the SiO x/Al 2O 3 material prepared by ALD and CLD, followed by calcinationmore » under an O 2 stream, contains fully spatially isolated Si species, in contrast with those resulting from the calcination under static air, which is widely accepted as a postgrafting treatment for CLD. Insight into the formation mechanism of these sites is obtained via in situ monitoring of the TEOS + γ-Al 2O 3 reaction in an environmental diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) cell. Upon calcination, the DRIFTS spectra of SiO x/Al 2O 3 reveal a signature unambiguously assignable to isolated Brønsted-acidic silanol species. Surprisingly, the results of this study indicate that the method of preparing SiO x/Al 2O 3 catalysts is less important to the final structure of the silanol sites than the post-treatment conditions. This finding should greatly simplify the methods for synthesizing site-isolated, Brønsted-acidic SiO x/Al 2O 3 catalysts.« less

Vibrational spectroscopy and DFT calculations of flavonoid derriobtusone A

NASA Astrophysics Data System (ADS)

Marques, A. N. L.; Mendes Filho, J.; Freire, P. T. C.; Santos, H. S.; Albuquerque, M. R. J. R.; Bandeira, P. N.; Leite, R. V.; Braz-Filho, R.; Gusmão, G. O. M.; Nogueira, C. E. S.; Teixeira, A. M. R.

2017-02-01

Flavonoids are secondary metabolites of plants which perform various functions. One subclass of flavonoid is auronol that can present immunostimulating activity. In this work Fourier-Transform Infrared with Attenuated Total Reflectance (FTIR-ATR) and Fourier-Transform Raman (FT-Raman) spectra of an auronol, derriobtusone A (C18H12O4), were obtained at room temperature. Theoretical calculations using Density Functional Theory (DFT) were performed in order to assign the normal modes and to interpret the spectra of the derriobtusone A molecule. The FTIR-ATR and FT-Raman spectra of the crystal, were recorded at room temperature in the regions 600 cm-1 to 4000 cm-1 and 40 cm-1 to 4000 cm-1, respectively. The normal modes of vibrations were obtained using Density Functional Theory with B3LYP functional and 6-31G+ (d,p) basis set. The calculated frequencies are in good agreement with those obtained experimentally. Detailed assignments of the normal modes present in both the Fourier-Transform infrared and the Fourier-Transform Raman spectra of the crystal are given.

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.

Implementation of Time-Resolved Step-Scan Fourier Transform Infrared (FT-IR) Spectroscopy Using a kHz Repetition Rate Pump Laser

PubMed Central

MAGANA, DONNY; PARUL, DZMITRY; DYER, R. BRIAN; SHREVE, ANDREW P.

2011-01-01

Time-resolved step-scan Fourier transform infrared (FT-IR) spectroscopy has been shown to be invaluable for studying excited-state structures and dynamics in both biological and inorganic systems. Despite the established utility of this method, technical challenges continue to limit the data quality and more wide ranging applications. A critical problem has been the low laser repetition rate and interferometer stepping rate (both are typically 10 Hz) used for data acquisition. Here we demonstrate significant improvement in the quality of time-resolved spectra through the use of a kHz repetition rate laser to achieve kHz excitation and data collection rates while stepping the spectrometer at 200 Hz. We have studied the metal-to-ligand charge transfer excited state of Ru(bipyridine)3Cl2 in deuterated acetonitrile to test and optimize high repetition rate data collection. Comparison of different interferometer stepping rates reveals an optimum rate of 200 Hz due to minimization of long-term baseline drift. With the improved collection efficiency and signal-to-noise ratio, better assignments of the MLCT excited-state bands can be made. Using optimized parameters, carbonmonoxy myoglobin in deuterated buffer is also studied by observing the infrared signatures of carbon monoxide photolysis upon excitation of the heme. We conclude from these studies that a substantial increase in performance of ss-FT-IR instrumentation is achieved by coupling commercial infrared benches with kHz repetition rate lasers. PMID:21513597

Microdefects and self-interstitial diffusion in crystalline silicon

NASA Astrophysics Data System (ADS)

Knowlton, William Barthelemy

In this thesis, a study is presented of D-defects and self-interstitial diffusion in silicon using Li ion (Lisp+) drifting in an electric field and transmission electron microscopy (TEM). Obstruction of Lisp+ drifting has been found in wafers from certain but not all FZ p-type Si. Incomplete Lisp+ drifting always occurs in the central region of the wafers. This work established that interstitial oxygen is not responsible for hindering Lisp+ drifting. The Osb i concentration was measured ({˜}2× 10sp{15}\\ cmsp{-3}) by local vibrational mode Fourier transform infrared spectroscopy and did not vary radially across the wafer. TEM was performed on a samples from the partially Lisp+ drifted area and compared to regions without D-defects. Precipitates were found only in the region containing D-defects that had partially Lisp+ drifted. This result indicates D-defects are responsible for the precipitation that halts the Lisp+ drift process. The precipitates were characterized using selected area diffraction (SAD) and image contrast analysis. The results suggested that the precipitates may cause stacking faults and their identity may be lithium silicides such as Lisb{21}Sisb5\\ and\\ Lisb{13}Sisb4. TEM revealed a decreasing distribution of Li precipitates as a function of Lisp+ drift depth along the growth direction. A preliminary model is presented that simulates Lisp+ drifting. The objective of the model is to incorporate the Li precipitate density distribution and Lisp+ drift depth to extract the size and capture cross-section of the D-defects. Nitrogen (N) doping has been shown to eliminate D-defects as measured by conventional techniques. However, Lisp+ drifting has shown that D-defects are indeed still present. Lisp+ drifting is able to detect D-defects at concentrations lower than conventional techniques. Lisp+ drifting and D-defects provide a useful means to study Si self-interstitial diffusion. The process modeling program SUPREM-IV was used to simulate the results of Si self-interstitial diffusion obtained from Lisp+ drifting experiments. Anomalous results from the Si self-interstitial diffusion experiments forced a re-examination of the possibility of thermal dissociation of D-defects. Thermal annealing experiments that were performed support this possibility. A review of the current literature illustrates the need for more research on the effects of thermal processing on FZ Si to understand the dissolution kinetics of D-defects.

Automatic frequency and phase alignment of in vivo J-difference-edited MR spectra by frequency domain correlation.

PubMed

Wiegers, Evita C; Philips, Bart W J; Heerschap, Arend; van der Graaf, Marinette

2017-12-01

J-difference editing is often used to select resonances of compounds with coupled spins in 1 H-MR spectra. Accurate phase and frequency alignment prior to subtracting J-difference-edited MR spectra is important to avoid artefactual contributions to the edited resonance. In-vivo J-difference-edited MR spectra were aligned by maximizing the normalized scalar product between two spectra (i.e., the correlation over a spectral region). The performance of our correlation method was compared with alignment by spectral registration and by alignment of the highest point in two spectra. The correlation method was tested at different SNR levels and for a broad range of phase and frequency shifts. In-vivo application of the proposed correlation method showed reduced subtraction errors and increased fit reliability in difference spectra as compared with conventional peak alignment. The correlation method and the spectral registration method generally performed equally well. However, better alignment using the correlation method was obtained for spectra with a low SNR (down to ~2) and for relatively large frequency shifts. Our correlation method for simultaneously phase and frequency alignment is able to correct both small and large phase and frequency drifts and also performs well at low SNR levels.

Energy distributions of H{sup +} fragments ejected by fast proton and electron projectiles in collision with H{sub 2}O molecules

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

Barros, A. L. F. de; Lecointre, J.; Luna, H.

Experimental measurements of the kinetic energy distribution spectra of H{sup +} fragment ions released during radiolysis of water molecules in collision with 20, 50, and 100 keV proton projectiles and 35, 200, 400, and 1000 eV electron projectiles are reported using a pulsed beam and drift tube time-of-flight based velocity measuring technique. The spectra show that H{sup +} fragments carrying a substantial amount of energy are released, some having energies well in excess of 20 eV. The majority of the ions lie within the 0-5 eV energy range with the proton spectra showing an almost constant profile between 1.5 andmore » 5 eV and, below this, increasing gradually with decreasing ejection energy up to the near zero energy value while the electron spectra, in contrast, show a broad maximum between 1 and 3 eV and a pronounced dip around 0.25 eV. Beyond 5 eV, both projectile spectra show a decreasing profile with the electron spectra decreasing far more rapidly than the proton spectra. Our measured spectra thus indicate that major differences are present in the collision dynamics between the proton and the electron projectiles interacting with gas phase water molecules.« less

NEW EVIDENCE FOR CHARGE-SIGN-DEPENDENT MODULATION DURING THE SOLAR MINIMUM OF 2006 TO 2009

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

Di Felice, V.; Munini, R.; Vos, E. E.

The PAMELA space experiment, in orbit since 2006, has measured cosmic rays (CRs) through the most recent period of minimum solar activity with the magnetic field polarity as A  < 0. During this entire time, galactic electrons and protons have been detected down to 70 MV and 400 MV, respectively, and their differential variation in intensity with time has been monitored with unprecedented accuracy. These observations are used to show how differently electrons and protons responded to the quiet modulation conditions that prevailed from 2006 to 2009. It is well known that particle drifts, as one of four major mechanisms for the solarmore » modulation of CRs, cause charge-sign-dependent solar modulation. Periods of minimum solar activity provide optimal conditions in which to study these drift effects. The observed behavior is compared to the solutions of a three-dimensional model for CRs in the heliosphere, including drifts. The numerical results confirm that the difference in the evolution of electron and proton spectra during the last prolonged solar minimum is attributed to a large extent to particle drifts. We therefore present new evidence of charge-sign-dependent solar modulation, with a perspective on its peculiarities for the observed period from 2006 to 2009.« less

Wave Measurements Using GPS Velocity Signals

PubMed Central

Doong, Dong-Jiing; Lee, Beng-Chun; Kao, Chia Chuen

2011-01-01

This study presents the idea of using GPS-output velocity signals to obtain wave measurement data. The application of the transformation from a velocity spectrum to a displacement spectrum in conjunction with the directional wave spectral theory are the core concepts in this study. Laboratory experiments were conducted to verify the accuracy of the inversed displacement of the surface of the sea. A GPS device was installed on a moored accelerometer buoy to verify the GPS-derived wave parameters. It was determined that loss or drifting of the GPS signal, as well as energy spikes occurring in the low frequency band led to erroneous measurements. Through the application of moving average skill and a process of frequency cut-off to the GPS output velocity, correlations between GPS-derived, and accelerometer buoy-measured significant wave heights and periods were both improved to 0.95. The GPS-derived one-dimensional and directional wave spectra were in agreement with the measurements. Despite the direction verification showing a 10° bias, this exercise still provided useful information with sufficient accuracy for a number of specific purposes. The results presented in this study indicate that using GPS output velocity is a reasonable alternative for the measurement of ocean waves. PMID:22346618

Transformation of apparent ocean wave spectra observed from an aircraft sensor platform

NASA Technical Reports Server (NTRS)

Poole, L. R.

1976-01-01

The problem considered was transformation of a unidirectional apparent ocean wave spectrum observed from an aircraft sensor platform into the true spectrum that would be observed from a stationary platform. Spectral transformation equations were developed in terms of the linear wave dispersion relationship and the wave group speed. An iterative solution to the equations was outlined and used to transform reference theoretical apparent spectra for several assumed values of average water depth. Results show that changing the average water depth leads to a redistribution of energy density among the various frequency bands of the transformed spectrum. This redistribution is most severe when much of the energy density is expected, a priori, to reside at relatively low true frequencies.

New Insights into CO2 Adsorption on Layered Double Hydroxide (LDH)-Based Nanomaterials

NASA Astrophysics Data System (ADS)

Tang, Nian; He, Tingyu; Liu, Jie; Li, Li; Shi, Han; Cen, Wanglai; Ye, Zhixiang

2018-02-01

The interlamellar spacing of layered double hydroxides (LDHs) was enlarged by dodecyl sulfonate ions firstly, and then, (3-aminopropyl)triethoxysilane (APS) was chemically grafted (APS/LDHs). The structural characteristics and thermal stability of these prepared samples were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), reflectance Fourier transform infrared spectrometer (FTIR), thermogravimetric analysis (TG), and elemental analysis (EA) respectively. The CO2 adsorption performance was investigated adopting TG and diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS). The results presented that the CO2 adsorption capacity on APS/LDHs was as high as 90 mg/g and showed no obvious reduction during a five cyclic adsorption-desorption test, indicating its superior performance stability. The DRIFTS results showed that both carbamates and weakly bounded CO2 species were generated on APS/LDHs. The weakly adsorbed species was due to the different local chemical environment for CO2 capture provided by the surface moieties of LDHs like free silanol and hydrogen bonds.

An Automated Baseline Correction Method Based on Iterative Morphological Operations.

PubMed

Chen, Yunliang; Dai, Liankui

2018-05-01

Raman spectra usually suffer from baseline drift caused by fluorescence or other reasons. Therefore, baseline correction is a necessary and crucial step that must be performed before subsequent processing and analysis of Raman spectra. An automated baseline correction method based on iterative morphological operations is proposed in this work. The method can adaptively determine the structuring element first and then gradually remove the spectral peaks during iteration to get an estimated baseline. Experiments on simulated data and real-world Raman data show that the proposed method is accurate, fast, and flexible for handling different kinds of baselines in various practical situations. The comparison of the proposed method with some state-of-the-art baseline correction methods demonstrates its advantages over the existing methods in terms of accuracy, adaptability, and flexibility. Although only Raman spectra are investigated in this paper, the proposed method is hopefully to be used for the baseline correction of other analytical instrumental signals, such as IR spectra and chromatograms.

Evaluation and correction of uncertainty due to Gaussian approximation in radar - rain gauge merging using kriging with external drift

NASA Astrophysics Data System (ADS)

Cecinati, F.; Wani, O.; Rico-Ramirez, M. A.

2016-12-01

It is widely recognised that merging radar rainfall estimates (RRE) with rain gauge data can improve the RRE and provide areal and temporal coverage that rain gauges cannot offer. Many methods to merge radar and rain gauge data are based on kriging and require an assumption of Gaussianity on the variable of interest. In particular, this work looks at kriging with external drift (KED), because it is an efficient, widely used, and well performing merging method. Rainfall, especially at finer temporal scale, does not have a normal distribution and presents a bi-modal skewed distribution. In some applications a Gaussianity assumption is made, without any correction. In other cases, variables are transformed in order to obtain a distribution closer to Gaussian. This work has two objectives: 1) compare different transformation methods in merging applications; 2) evaluate the uncertainty arising when untransformed rainfall data is used in KED. The comparison of transformation methods is addressed under two points of view. On the one hand, the ability to reproduce the original probability distribution after back-transformation of merged products is evaluated with qq-plots, on the other hand the rainfall estimates are compared with an independent set of rain gauge measurements. The tested methods are 1) no transformation, 2) Box-Cox transformations with parameter equal to λ=0.5 (square root), 3) λ=0.25 (square root - square root), and 4) λ=0.1 (almost logarithmic), 5) normal quantile transformation, and 6) singularity analysis. The uncertainty associated with the use of non-transformed data in KED is evaluated in comparison with the best performing product. The methods are tested on a case study in Northern England, using hourly data from 211 tipping bucket rain gauges from the Environment Agency and radar rainfall data at 1 km/5-min resolutions from the UK Met Office. In addition, 25 independent rain gauges from the UK Met Office were used to assess the merged products.

Diversity of soils near rover deploy region

NASA Technical Reports Server (NTRS)

1997-01-01

The surface near the rover's egress from the lander contains mainly bright red drift (#1), dark gray rocks such as Cradle (# 3), soil intermediate in color to the rocks and drift (#2), and dark red soil on and around the rock Lamb (#4). Globally, Mars is characterized by similar color variations. The spectra, measured using the full 13-color capability of the Imager for Mars Pathfinder (IMP), provide evidence for the mineralogy of the unweathered rocks and highly weathered red soils.

Mars Pathfinder is the second in NASA's Discovery program of low-cost spacecraft with highly focused science goals. The Jet Propulsion Laboratory, Pasadena, CA, developed and manages the Mars Pathfinder mission for NASA's Office of Space Science, Washington, D.C. JPL is an operating division of the California Institute of Technology (Caltech).

Relation between bandgap and resistance drift in amorphous phase change materials

PubMed Central

Rütten, Martin; Kaes, Matthias; Albert, Andreas; Wuttig, Matthias; Salinga, Martin

2015-01-01

Memory based on phase change materials is currently the most promising candidate for bridging the gap in access time between memory and storage in traditional memory hierarchy. However, multilevel storage is still hindered by the so-called resistance drift commonly related to structural relaxation of the amorphous phase. Here, we present the temporal evolution of infrared spectra measured on amorphous thin films of the three phase change materials Ag4In3Sb67Te26, GeTe and the most popular Ge2Sb2Te5. A widening of the bandgap upon annealing accompanied by a decrease of the optical dielectric constant ε∞ is observed for all three materials. Quantitative comparison with experimental data for the apparent activation energy of conduction reveals that the temporal evolution of bandgap and activation energy can be decoupled. The case of Ag4In3Sb67Te26, where the increase of activation energy is significantly smaller than the bandgap widening, demonstrates the possibility to identify new phase change materials with reduced resistance drift. PMID:26621533

Relation between bandgap and resistance drift in amorphous phase change materials.

PubMed

Rütten, Martin; Kaes, Matthias; Albert, Andreas; Wuttig, Matthias; Salinga, Martin

2015-12-01

Memory based on phase change materials is currently the most promising candidate for bridging the gap in access time between memory and storage in traditional memory hierarchy. However, multilevel storage is still hindered by the so-called resistance drift commonly related to structural relaxation of the amorphous phase. Here, we present the temporal evolution of infrared spectra measured on amorphous thin films of the three phase change materials Ag4In3Sb67Te26, GeTe and the most popular Ge2Sb2Te5. A widening of the bandgap upon annealing accompanied by a decrease of the optical dielectric constant ε∞ is observed for all three materials. Quantitative comparison with experimental data for the apparent activation energy of conduction reveals that the temporal evolution of bandgap and activation energy can be decoupled. The case of Ag4In3Sb67Te26, where the increase of activation energy is significantly smaller than the bandgap widening, demonstrates the possibility to identify new phase change materials with reduced resistance drift.

Molecular conformational analysis, vibrational spectra and normal coordinate analysis of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene based on density functional theory calculations.

PubMed

Joseph, Lynnette; Sajan, D; Chaitanya, K; Isac, Jayakumary

2014-03-25

The conformational behavior and structural stability of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene (TDBE) were investigated by using density functional theory (DFT) method with the B3LYP/6-311++G(d,p) basis set combination. The vibrational wavenumbers of TDBE were computed at DFT level and complete vibrational assignments were made on the basis of normal coordinate analysis calculations (NCA). The DFT force field transformed to natural internal coordinates was corrected by a well-established set of scale factors that were found to be transferable to the title compound. The infrared and Raman spectra were also predicted from the calculated intensities. The observed Fourier transform infrared (FTIR) and Fourier transform (FT) Raman vibrational wavenumbers were analyzed and compared with the theoretically predicted vibrational spectra. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). Copyright © 2013 Elsevier B.V. All rights reserved.

Analysis of fingerprints features of infrared spectra of various processed products of Radix Aconiti kusnezoffii

NASA Astrophysics Data System (ADS)

Tu-ya; Yang, Ping; Sun, Su-qin; Zhou, Qun; Bao, Xiao-hua; Noda, Isao

2010-06-01

Fourier-transform infrared spectroscopy (FTIR) and two-dimensional correlation infrared spectroscopy (2D-IR)) are employed to analyze various processed products and ether extracts of Radix Aconiti kusnezoffii. There is a resemblance among the spectra of different processed products. The major difference lies in the absorption peak at 1641 cm -1 in the IR spectra, which reflects the transformation of raw aconite to the processed products. There are distinctive differences in the absorption peaks in the range of 1800-1500 cm -1 in the second derivative spectra, which has better resolution, of different processed products. 2D-IR spectra, which elevate the resolution further, can present even more differences among the products in the range of 1800-800 cm -1. Analysis of ether extracts of various processed products proves that there are alcohols, esters, carboxylic acids or ketones in all of them. However, their contents in different samples have obvious differences. With the advantages of high resolution, high-speed and convenience, IR can quickly and precisely distinguish various processed products of Radix A. kusnezoffii, and can be applied to predict the tendency of transformation of the complicated chemical mixture systems under heat perturbation.

High resolution 10 mu spectrometry at different planetary latitudes. A practical Hadamard transform spectrometer for astronomical application. Final Report, 1 Sep. 1973 - 28 Apr. 1977. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Tai, M. H.; Harwit, M.; Melnick, G.; Dain, F. W.; Stasavage, G.; Briotta, D. A., Jr.; King, L. W.; Kameth, M.

1977-01-01

Infrared observations at different latitudes were studied in order to obtain spectra in the 10 micrometers region to understand differences in chemical composition or physical structure of the optical features. In order to receive such spectra of a rotating planet, simultaneous observations at different latitudes were made. A Hadamard transform spectrometer with 15 entrance slits was used to obtain 15 simultaneous spectra, at a resolution of 0.01 micrometers. The spectral band covered contained 255 spectral elements.

Measurement of Effective Drift Velocities of Electrons and Holes in Shallow Multiple Quantum Well P-I Modulators

NASA Astrophysics Data System (ADS)

Yang, Ching-Mei

1995-01-01

P-i-n diodes containing multiple quantum wells (MQWs) in the i-region are the building blocks for photonic devices. When we apply electric field across these devices and illuminate it with light, photo-carriers are created in the i-region. These carriers escape from the wells and drift toward the electrodes; thus photo-voltage is created. The rise- and decay-times of photo-voltages are related to the transport of carriers. In this dissertation, we present theoretical and experimental studies on carrier transport mechanisms of three shallow MQW GaAs/Al _{x}Ga_{1-x}As p-i-n diodes (x = 0.02, 0.04, 0.08) at various bias voltages. We start with the description of the sample structures and their package. We then present the characteristics of these samples including their transmission spectra and responsivity. We will demonstrate that the over-all high quality of these samples, including a strong exciton resonant absorption, ~100% internal quantum efficiencies and completely depleted i-region at bias between +0.75 V to -5 V bias. In our theoretical studies, we first discuss the possible carrier sweep-out mechanisms and estimate the response times associated with these mechanisms. Based on our theoretical model, we conclude that only the drift times of carriers and enhanced diffusion times are important for shallow MQW p-i-n diodes: at high bias, the fast drift times of electrons and holes control the rise-times; at low bias, the slow drift times of holes and the enhanced diffusion times control the decay-times. We have performed picosecond time-resolved pump/probe electro-absorption measurements on these samples. We then obtained the drift times, effective drift velocities and effective mobilities of electrons and holes for these devices. We find that the carrier effective drift velocities (especially for holes) seemed insensitive to the Al concentration in the barriers (in the range of x = 2% to 8%), even though the x = 2% sample does show an overall faster response time. We think the slight difference of the rise- and decay-times of these devices may also be affected by random differences between the samples.

Effect of baseline corrections on displacements and response spectra for several recordings of the 1999 Chi-Chi, Taiwan, earthquake

USGS Publications Warehouse

Boore, D.M.

2001-01-01

Displacements derived from many of the accelerogram recordings of the 1999 Chi-Chi, Taiwan, earthquake show drifts when only a simple baseline derived from the pre-event portion of the record is removed from the records. The appearance of the velocity and displacement records suggests that changes in the zero level of the acceleration are responsible for these drifts. The source of the shifts in zero level are unknown, but in at least one case it is almost certainly due to tilting of the ground. This article illustrates the effect on the ground velocity, ground displacement, and response spectra of several schemes for accounting for these baseline shifts. A wide range of final displacements can be obtained for various choices of baseline correction, and comparison with nearby GPS stations (none of which are colocated with the accelerograph stations) do not help in choosing the appropriate baseline correction. The results suggest that final displacements estimated from the records should be used with caution. The most important conclusion for earthquake engineering purposes, however, is that the response spectra for periods less than about 20 sec are usually unaffected by the baseline correction. Although limited to the analysis of only a small number of recordings, the results may have more general significance both for the many other recordings of this earthquake and for data that will be obtained in the future from similar high-quality accelerograph networks now being installed or soon to be installed in many parts of the world.

VizieR Online Data Catalog: HD147379 b velocity curve (Reiners+, 2018)

NASA Astrophysics Data System (ADS)

Reiners, A.; Ribas, I.; Zechmeister, M.; Caballero, J. A.; Trifonov, T.; Dreizler, S.; Morales, J. C.; Tal-Or, L.; Lafarga, M.; Quirrenbach, A.; Amado, P. J.; Kaminski, A.; Jeffers, S. V.; Aceituno, J.; Bejar, V. J. S.; Guardia, J.; Guenther, E. W.; Hagen, H.-J.; Montes, D.; Passegger, V. M.; Seifert, W.; Schweitzer, A.; Cortes-Contreras, M.; Abril, M.; Alonso-Floriano, F. J.; Ammler-von Eiff, M.; Antona, R.; Anglada-Escude, G.; Anwand-Heerwart, H.; Arroyo-Torres, B.; Azzaro, M.; Baroch, D.; Barrado, D.; Bauer, F. F.; Becerril, S.; Benitez, D.; Berdinas, Z. M.; Bergond, G.; Bluemcke, M.; Brinkmoeller, M.; Del Burgo, C.; Cano, J.; Cardenas Vazquez, M. C.; Casal, E.; Cifuentes, C.; Claret, A.; Colome, J.; Czesla, S.; Diez-Alonso, E.; Feiz, C.; Fernandez, M.; Ferro, I. M.; Fuhrmeister, B.; Galadi-Enriquez, D.; Garcia-Piquer, A.; Garcia Vargas, M. L.; Gesa, L.; Gomez Galera, V.; Gonzalez Hernandez, J. I.; Gonzalez-Peinado, R.; Groezinger, U.; Grohnert, S.; Guijarro, A.; de Guindos, E.; Gutierrez-Soto, J.; Hatzes, A. P.; Hauschildt, P. H.; Hedrosa, R. P.; Helml!, Ing J.; H Enning, Th.; Hermelo, I.; Hernandez Arabi, R.; Hernandez Castano, L.; Hernandez Hernando, F.; Herrero, E.; Huber, A.; Huke, P.; Johnson, E. N.; de Juan, E.; Kim, M.; Klein, R.; Klueter, J.; Klutsch, A.; Kuerster, M.; Labarga, F.; Lamert, A.; Lampon, M.; Lara, L. M.; Laun, W.; Lemke, U.; Lenzen, R.; Launhardt, R.; Lopez Del Fresno, M.; Lopez-Gonzalez, M. J.; Lopez-Puertas, M.; Lopez Salas, J. F.; Lopez-Santiago, J.; Luque, R.; Magan Madinabeitia, H.; Mall, U.; Mancini, L.; Mandel, H.; Marfil, E.; Marin Molina, J. A.; Maroto Fernandez, D.; Martin, E. L.; Martin-Ruiz, S.; Marvin, C. J.; Mathar, R. J.; Mirabet, E.; Moreno-Raya, M. E.; Moya, A.; Mundt, R.; Nagel, E.; Naranjo, V.; Nortmann, L.; Nowak, G.; Ofir, A.; Oreiro, R.; Palle, E.; Panduro, J.; Pascual, J.; Pavlov, A.; Pedraz, S.; Perez-Calpena, A.; Perez Medialdea, D.; Perger, M.; Perryman, M. A. C.; Pluto, M.; Rabaza, O.; Ramon, A.; Rebolo, R.; Redondo, P.; Reffert, S.; Reinhart, S.; Rhode, P.; Rix, H.-W.; Rodler, F.; Rodriguez, E.; Rodriguez-Lopez, C.; Rodriguez Trinidad, A.; Rohloff, R.-R.; Rosich, A.; ! Sadegi, S.; Sanchez-Blanco, E.; Sanchez Carrasco, M. A.; Sanchez-Lopez, A.; Sanz-Forcada, J.; Sarkis, P.; Sarmiento, L. F.; Schaefer, S.; Schmitt, J. H. M. M.; Schiller, J.; Schoefer, P.; Solano, E.; Stahl, O.; Strachan, J. B. P.; Stuermer, J.; Suarez, J. C.; Tabernero, H. M.; Tala, M.; Tulloch, S. M.; Ulbrich, R.-G.; Veredas, G.; Vico Linares, J. I.; Vilardell, F.; Wagner, K.; Winkler, J.; Wolthoff, V.; Xu, W.; Yan, F.; Zapatero Osorio, M. R.

2017-11-01

We analyzed data from the CARMENES VIS channel and HIRES/Keck. The CARMENES measurements were taken in the context of the CARMENES search for exoplanets around M dwarfs. The CARMENES instrument consists of two channels: the VIS channel obtains spectra at a resolution of R=94600 in the wavelength range 520-960nm, while the NIR channel yields spectra of R=80400 covering 960-1710nm. Both channels are calibrated in wavelength with hollow-cathode lamps and use temperature- and pressure-stabilized Fabry-Perot etalons to interpolate the wavelength solution and simultaneously monitor the spectrograph drift during nightly operations (Bauer et al., 2015A&A...581A.117B). (1 data file).

The Qualitative Imagination: Neoliberalism, "Blind Drift" and Alternative Pathways

ERIC Educational Resources Information Center

Jordan, Steven Shane; Wood, Elizabeth J.

2017-01-01

In this paper, we argue that the non-positivist origins that provided the impetus for the qualitative imagination over the past half century in educational research has undergone subtle, but nevertheless profound change and transformation as neoliberal forms of governmentality have increasingly colonised social and educational research. We examine…

Kim Magrini | NREL

Science.gov Websites

Developing char-based soil amendments Soil carbon and char analysis via molecular beam mass spectrometry depth profiling, Fourier transform infrared [FTIR]) Rapid soil carbon analysis using analytical DRIFTS, 13C NMR, and py-MBMS to Characterize the Effects of Soil Science Oxidation Assays on Soil Organic

Relative Contributions of Agricultural Drift, Para-Occupational, and Residential Use Exposure Pathways to House Dust Pesticide Concentrations: Meta-Regression of Published Data.

PubMed

Deziel, Nicole C; Freeman, Laura E Beane; Graubard, Barry I; Jones, Rena R; Hoppin, Jane A; Thomas, Kent; Hines, Cynthia J; Blair, Aaron; Sandler, Dale P; Chen, Honglei; Lubin, Jay H; Andreotti, Gabriella; Alavanja, Michael C R; Friesen, Melissa C

2017-03-01

Increased pesticide concentrations in house dust in agricultural areas have been attributed to several exposure pathways, including agricultural drift, para-occupational, and residential use. To guide future exposure assessment efforts, we quantified relative contributions of these pathways using meta-regression models of published data on dust pesticide concentrations. From studies in North American agricultural areas published from 1995 to 2015, we abstracted dust pesticide concentrations reported as summary statistics [e.g., geometric means (GM)]. We analyzed these data using mixed-effects meta-regression models that weighted each summary statistic by its inverse variance. Dependent variables were either the log-transformed GM (drift) or the log-transformed ratio of GMs from two groups (para-occupational, residential use). For the drift pathway, predicted GMs decreased sharply and nonlinearly, with GMs 64% lower in homes 250 m versus 23 m from fields (interquartile range of published data) based on 52 statistics from seven studies. For the para-occupational pathway, GMs were 2.3 times higher [95% confidence interval (CI): 1.5, 3.3; 15 statistics, five studies] in homes of farmers who applied pesticides more recently or frequently versus less recently or frequently. For the residential use pathway, GMs were 1.3 (95% CI: 1.1, 1.4) and 1.5 (95% CI: 1.2, 1.9) times higher in treated versus untreated homes, when the probability that a pesticide was used for the pest treatment was 1-19% and ≥ 20%, respectively (88 statistics, five studies). Our quantification of the relative contributions of pesticide exposure pathways in agricultural populations could improve exposure assessments in epidemiologic studies. The meta-regression models can be updated when additional data become available. Citation: Deziel NC, Beane Freeman LE, Graubard BI, Jones RR, Hoppin JA, Thomas K, Hines CJ, Blair A, Sandler DP, Chen H, Lubin JH, Andreotti G, Alavanja MC, Friesen MC. 2017. Relative contributions of agricultural drift, para-occupational, and residential use exposure pathways to house dust pesticide concentrations: meta-regression of published data. Environ Health Perspect 125:296-305; http://dx.doi.org/10.1289/EHP426.

Relative Contributions of Agricultural Drift, Para-Occupational, and Residential Use Exposure Pathways to House Dust Pesticide Concentrations: Meta-Regression of Published Data

PubMed Central

Deziel, Nicole C.; Freeman, Laura E. Beane; Graubard, Barry I.; Jones, Rena R.; Hoppin, Jane A.; Thomas, Kent; Hines, Cynthia J.; Blair, Aaron; Sandler, Dale P.; Chen, Honglei; Lubin, Jay H.; Andreotti, Gabriella; Alavanja, Michael C. R.; Friesen, Melissa C.

2016-01-01

Background: Increased pesticide concentrations in house dust in agricultural areas have been attributed to several exposure pathways, including agricultural drift, para-occupational, and residential use. Objective: To guide future exposure assessment efforts, we quantified relative contributions of these pathways using meta-regression models of published data on dust pesticide concentrations. Methods: From studies in North American agricultural areas published from 1995 to 2015, we abstracted dust pesticide concentrations reported as summary statistics [e.g., geometric means (GM)]. We analyzed these data using mixed-effects meta-regression models that weighted each summary statistic by its inverse variance. Dependent variables were either the log-transformed GM (drift) or the log-transformed ratio of GMs from two groups (para-occupational, residential use). Results: For the drift pathway, predicted GMs decreased sharply and nonlinearly, with GMs 64% lower in homes 250 m versus 23 m from fields (interquartile range of published data) based on 52 statistics from seven studies. For the para-occupational pathway, GMs were 2.3 times higher [95% confidence interval (CI): 1.5, 3.3; 15 statistics, five studies] in homes of farmers who applied pesticides more recently or frequently versus less recently or frequently. For the residential use pathway, GMs were 1.3 (95% CI: 1.1, 1.4) and 1.5 (95% CI: 1.2, 1.9) times higher in treated versus untreated homes, when the probability that a pesticide was used for the pest treatment was 1–19% and ≥ 20%, respectively (88 statistics, five studies). Conclusion: Our quantification of the relative contributions of pesticide exposure pathways in agricultural populations could improve exposure assessments in epidemiologic studies. The meta-regression models can be updated when additional data become available. Citation: Deziel NC, Beane Freeman LE, Graubard BI, Jones RR, Hoppin JA, Thomas K, Hines CJ, Blair A, Sandler DP, Chen H, Lubin JH, Andreotti G, Alavanja MC, Friesen MC. 2017. Relative contributions of agricultural drift, para-occupational, and residential use exposure pathways to house dust pesticide concentrations: meta-regression of published data. Environ Health Perspect 125:296–305; http://dx.doi.org/10.1289/EHP426 PMID:27458779

Hard X-ray and high-frequency decimetric radio observations of the 4 April 2002 solar flare

NASA Astrophysics Data System (ADS)

Kane, S. R.; Sawant, H. S.; Cecatto, J. R.; Andrade, M. C.; Fernandes, F. C. R.; Karlicky, M.; Meszarosova, H.

Hard X-ray and high frequency decimetric type III radio bursts have been observed in association with the soft X-raysolar flare (GOES class M 6.1) on 4 April 2002 (˜1532 UT). The flare apparently occurred ˜ 6 degrees behind the east limb of the Sun in the active region NOAA 9898. Hard X-ray spectra and images were obtained by the X-ray imager on RHESSI during the impulsive phase of the flare. The Brazilian Solar Spectroscope and Ondrejov Radio Telescopes recorded type III bursts in 800-1400 MHz range in association with the flare. The images of the 3-6, 6-12, 12-25, and 25-50 keV X-ray sources, obtained simultaneously by RHESSI during the early impulsive phase of the flare, show that all the four X-ray sources were essentially at the same location well above the limb of the Sun. During the early impulsive phase, the X-ray spectrum over 8-30 keV range was consistent with a power law with a negative exponent of ˜ 6. The radio spectra show drifting radio structures with emission in a relatively narrow (Δf ≤ 200 MHz) frequency range indicating injection of energetic electrons into a plasmoid which is slowly drifting upwards in the corona.

Mathematical Formulation used by MATLAB Code to Convert FTIR Interferograms to Calibrated Spectra

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

Armstrong, Derek Elswick

This report discusses the mathematical procedures used to convert raw interferograms from Fourier transform infrared (FTIR) sensors to calibrated spectra. The work discussed in this report was completed as part of the Helios project at Los Alamos National Laboratory. MATLAB code was developed to convert the raw interferograms to calibrated spectra. The report summarizes the developed MATLAB scripts and functions, along with a description of the mathematical methods used by the code. The first step in working with raw interferograms is to convert them to uncalibrated spectra by applying an apodization function to the raw data and then by performingmore » a Fourier transform. The developed MATLAB code also addresses phase error correction by applying the Mertz method. This report provides documentation for the MATLAB scripts.« less

Photoluminescence of double core/shell infrared (CdSeTe)/ZnS quantum dots conjugated to Pseudo rabies virus antibodies

NASA Astrophysics Data System (ADS)

Torchynska, T. V.; Casas Espinola, J. L.; Jaramillo Gómez, J. A.; Douda, J.; Gazarian, K.

2013-06-01

Double core CdSeTe/ZnS quantum dots (QDs) with emission at 800 nm (1.60 eV) have been studied by photoluminescence (PL) and Raman scattering methods in the non-conjugated state and after the conjugation to the Pseudo rabies virus (PRV) antibodies. The transformation of PL spectra, stimulated by the electric charge of antibodies, has been detected for the bioconjugated QDs. Raman scattering spectra are investigated with the aim to reveal the CdSeTe core compositions. The double core QD energy diagrams were designed that help to analyze the PL spectra and their transformation at the bioconjugation. It is revealed that the interface in double core QDs has the type II quantum well character that permits to explain the near IR optical transition (1.60 eV) in the double core QDs. It is shown that the essential transformation of PL spectra is useful for the study of QD bioconjugation with specific antibodies and can be a powerful technique in early medical diagnostics.

[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.

Disruption of Drift glacier and origin of floods during the 1989-1990 eruptions of Redoubt Volcano, Alaska

USGS Publications Warehouse

Trabant, D.C.; Waitt, R.B.; Major, J.J.

1994-01-01

Melting of snow and glacier ice during the 1989-1990 eruption of Redoubt Volcano caused winter flooding of the Drift River. Drift glacier was beheaded when 113 to 121 ?? 106 m3 of perennial snow and ice were mechanically entrained in hot-rock avalanches and pyroclastic flows initiated by the four largest eruptions between 14 December 1989 and 14 March 1990. The disruption of Drift glacier was dominated by mechanical disaggregation and entrainment of snow and glacier ice. Hot-rock avalanches, debris flows, and pyroclastic flows incised deep canyons in the glacier ice thereby maintaining a large ice-surface area available for scour by subsequent flows. Downvalley flow rheologies were transformed by the melting of snow and ice entrained along the upper and middle reaches of the glacier and by seasonal snowpack incorporated from the surface of the lower glacier and from the river valley. The seasonal snowpack in the Drift River valley contributed to lahars and floods a cumulative volume equivalent to about 35 ?? 106 m3 of water, which amounts to nearly 30% of the cumulative flow volume 22 km downstream from the volcano. The absence of high-water marks in depressions and of ice-collapse features in the glacier indicated that no large quantities of meltwater that could potentially generate lahars were stored on or under the glacier; the water that generated the lahars that swept Drift River valley was produced from the proximal, eruption-induced volcaniclastic flows by melting of snow and ice. ?? 1994.

Airborne gamma-ray spectra processing: Extracting photopeaks.

PubMed

Druker, Eugene

2018-07-01

The acquisition of information from the airborne gamma-ray spectra is based on the ability to evaluate photopeak areas in regular spectra from natural and other sources. In airborne gamma-ray spectrometry, extraction of photopeaks of radionuclides from regular one-second spectra is a complex problem. In the region of higher energies, difficulties are associated with low signal level, i.e. low count rates, whereas at lower energies difficulties are associated with high noises due to a high signal level. In this article, a new procedure is proposed for processing the measured spectra up to and including the extraction of evident photopeaks. The procedure consists of reducing the noise in the energy channels along the flight lines, transforming the spectra into the spectra of equal resolution, removing the background from each spectrum, sharpening the details, and transforming the spectra back to the original energy scale. The resulting spectra are better suited for examining and using the photopeaks. No assumptions are required regarding the number, locations, and magnitudes of photopeaks. The procedure does not generate negative photopeaks. The resolution of the spectrometer is used for the purpose. The proposed methodology, apparently, will contribute also to study environmental problems, soil characterization, and other near-surface geophysical methods. Copyright © 2018 Elsevier Ltd. All rights reserved.

On baseline corrections and uncertainty in response spectrafor baseline variations commonly encountered in digital accelerograph records

USGS Publications Warehouse

Akkar, Sinan; Boore, David M.

2009-01-01

Most digital accelerograph recordings are plagued by long-period drifts, best seen in the velocity and displacement time series obtained from integration of the acceleration time series. These drifts often result in velocity values that are nonzero near the end of the record. This is clearly unphysical and can lead to inaccurate estimates of peak ground displacement and long-period spectral response. The source of the long-period noise seems to be variations in the acceleration baseline in many cases. These variations could be due to true ground motion (tilting and rotation, as well as local permanent ground deformation), instrumental effects, or analog-to-digital conversion. Very often the trends in velocity are well approximated by a linear trend after the strong shaking subsides. The linearity of the trend in velocity implies that no variations in the baseline could have occurred after the onset of linearity in the velocity time series. This observation, combined with the lack of any trends in the pre-event motion, allows us to compute the time interval in which any baseline variations could occur. We then use several models of the variations in a Monte Carlo procedure to derive a suite of baseline-corrected accelerations for each noise model using records from the 1999 Chi-Chi earthquake and several earthquakes in Turkey. Comparisons of the mean values of the peak ground displacements, spectral displacements, and residual displacements computed from these corrected accelerations for the different noise models can be used as a guide to the accuracy of the baseline corrections. For many of the records considered here the mean values are similar for each noise model, giving confidence in the estimation of the mean values. The dispersion of the ground-motion measures increases with period and is noise-model dependent. The dispersion of inelastic spectra is greater than the elastic spectra at short periods but approaches that of the elastic spectra at longer periods. The elastic spectra from the most basic processing, in which only the pre-event mean is removed from the acceleration time series, do not diverge from the baseline-corrected spectra until periods of 10-20 sec or more for the records studied here, implying that for many engineering purposes elastic spectra can be used from records with no baseline correction or filtering.

Inspection of anode and field wires for the COMPASS drift chamber, DC5, with Environmental Scanning Electron Microscope

NASA Astrophysics Data System (ADS)

Cyuzuzo, Sonia

2014-09-01

The COMPASS experiment at CERN uses a secondary pion beam from the Super Proton Synchrotron (SPS) at CERN to explore the spin structure of nucleons. A new drift chamber, DC5, will be integrated into the COMPASS spectrometer to replace an aging straw tube detector. DC5 will detect muon pairs from Drell-Yan scattering of a pion-beam off a transversely polarized proton target. This data will be used to determine the correlation between transverse proton spin and the intrinsic transverse momentum of up-quarks inside the proton, the Sivers effect. DC5 is a large area planar drift chamber with 8 layers of anode-frames made of G10 fiberglass-epoxy. The G10 frames support printed circuit boards for soldering 20 μm diameter anode and 100 μm diameter field wires. The anode planes are sandwiched by 13 graphite coated Mylar cathode planes. To ensure a well-functioning of DC5, the wires were carefully tested. An optical inspection and a spectral analysis was performed with an Environmental Scanning Electron Microscope (ESEM) to verify the composition and dimensions and the integrity of the gold plating on the surface of these wires. The spectra of the wires were studied at 10 and 30 keV. The COMPASS experiment at CERN uses a secondary pion beam from the Super Proton Synchrotron (SPS) at CERN to explore the spin structure of nucleons. A new drift chamber, DC5, will be integrated into the COMPASS spectrometer to replace an aging straw tube detector. DC5 will detect muon pairs from Drell-Yan scattering of a pion-beam off a transversely polarized proton target. This data will be used to determine the correlation between transverse proton spin and the intrinsic transverse momentum of up-quarks inside the proton, the Sivers effect. DC5 is a large area planar drift chamber with 8 layers of anode-frames made of G10 fiberglass-epoxy. The G10 frames support printed circuit boards for soldering 20 μm diameter anode and 100 μm diameter field wires. The anode planes are sandwiched by 13 graphite coated Mylar cathode planes. To ensure a well-functioning of DC5, the wires were carefully tested. An optical inspection and a spectral analysis was performed with an Environmental Scanning Electron Microscope (ESEM) to verify the composition and dimensions and the integrity of the gold plating on the surface of these wires. The spectra of the wires were studied at 10 and 30 keV. Acknowledging NSF and UIUC.

Spectral mixture modeling - A new analysis of rock and soil types at the Viking Lander 1 site. [on Mars

NASA Technical Reports Server (NTRS)

Adams, J. B.; Smith, M. O.; Johnson, P. E.

1986-01-01

A Viking Lander 1 image was modeled as mixtures of reflectance spectra of palagonite dust, gray andesitelike rock, and a coarse rocklike soil. The rocks are covered to varying degrees by dust but otherwise appear unweathered. Rocklike soil occurs as lag deposits in deflation zones around stones and on top of a drift and as a layer in a trench dug by the lander. This soil probably is derived from the rocks by wind abrasion and/or spallation. Dust is the major component of the soil and covers most of the surface. The dust is unrelated spectrally to the rock but is equivalent to the global-scale dust observed telescopically. A new method was developed to model a multispectral image as mixtures of end-member spectra and to compare image spectra directly with laboratory reference spectra. The method for the first time uses shade and secondary illumination effects as spectral end-members; thus the effects of topography and illumination on all scales can be isolated or removed. The image was calibrated absolutely from the laboratory spectra, in close agreement with direct calibrations. The method has broad applications to interpreting multispectral images, including satellite images.

Interference correction by extracting the information of interference dominant regions: Application to near-infrared spectra

NASA Astrophysics Data System (ADS)

Bi, Yiming; Tang, Liang; Shan, Peng; Xie, Qiong; Hu, Yong; Peng, Silong; Tan, Jie; Li, Changwen

2014-08-01

Interference such as baseline drift and light scattering can degrade the model predictability in multivariate analysis of near-infrared (NIR) spectra. Usually interference can be represented by an additive and a multiplicative factor. In order to eliminate these interferences, correction parameters are needed to be estimated from spectra. However, the spectra are often mixed of physical light scattering effects and chemical light absorbance effects, making it difficult for parameter estimation. Herein, a novel algorithm was proposed to find a spectral region automatically that the interesting chemical absorbance and noise are low, that is, finding an interference dominant region (IDR). Based on the definition of IDR, a two-step method was proposed to find the optimal IDR and the corresponding correction parameters estimated from IDR. Finally, the correction was performed to the full spectral range using previously obtained parameters for the calibration set and test set, respectively. The method can be applied to multi target systems with one IDR suitable for all targeted analytes. Tested on two benchmark data sets of near-infrared spectra, the performance of the proposed method provided considerable improvement compared with full spectral estimation methods and comparable with other state-of-art methods.

A novel spectral library workflow to enhance protein identifications.

PubMed

Li, Haomin; Zong, Nobel C; Liang, Xiangbo; Kim, Allen K; Choi, Jeong Ho; Deng, Ning; Zelaya, Ivette; Lam, Maggie; Duan, Huilong; Ping, Peipei

2013-04-09

The innovations in mass spectrometry-based investigations in proteome biology enable systematic characterization of molecular details in pathophysiological phenotypes. However, the process of delineating large-scale raw proteomic datasets into a biological context requires high-throughput data acquisition and processing. A spectral library search engine makes use of previously annotated experimental spectra as references for subsequent spectral analyses. This workflow delivers many advantages, including elevated analytical efficiency and specificity as well as reduced demands in computational capacity. In this study, we created a spectral matching engine to address challenges commonly associated with a library search workflow. Particularly, an improved sliding dot product algorithm, that is robust to systematic drifts of mass measurement in spectra, is introduced. Furthermore, a noise management protocol distinguishes spectra correlation attributed from noise and peptide fragments. It enables elevated separation between target spectral matches and false matches, thereby suppressing the possibility of propagating inaccurate peptide annotations from library spectra to query spectra. Moreover, preservation of original spectra also accommodates user contributions to further enhance the quality of the library. Collectively, this search engine supports reproducible data analyses using curated references, thereby broadening the accessibility of proteomics resources to biomedical investigators. This article is part of a Special Issue entitled: From protein structures to clinical applications. Copyright © 2013 Elsevier B.V. All rights reserved.

Image compression-encryption algorithms by combining hyper-chaotic system with discrete fractional random transform

NASA Astrophysics Data System (ADS)

Gong, Lihua; Deng, Chengzhi; Pan, Shumin; Zhou, Nanrun

2018-07-01

Based on hyper-chaotic system and discrete fractional random transform, an image compression-encryption algorithm is designed. The original image is first transformed into a spectrum by the discrete cosine transform and the resulting spectrum is compressed according to the method of spectrum cutting. The random matrix of the discrete fractional random transform is controlled by a chaotic sequence originated from the high dimensional hyper-chaotic system. Then the compressed spectrum is encrypted by the discrete fractional random transform. The order of DFrRT and the parameters of the hyper-chaotic system are the main keys of this image compression and encryption algorithm. The proposed algorithm can compress and encrypt image signal, especially can encrypt multiple images once. To achieve the compression of multiple images, the images are transformed into spectra by the discrete cosine transform, and then the spectra are incised and spliced into a composite spectrum by Zigzag scanning. Simulation results demonstrate that the proposed image compression and encryption algorithm is of high security and good compression performance.

Estimating drift of airborne pesticides during orchard spraying using active Open Path FTIR

NASA Astrophysics Data System (ADS)

Kira, Oz; Linker, Raphael; Dubowski, Yael

2016-10-01

The use of pesticides is important to ensure food security around the world. Unfortunately, exposure to pesticides is harmful to human health and the environment. This study suggests using active Open Path Fourier Transform Infra-Red (OP-FTIR) spectroscopy for monitoring and characterizing pesticide spray drift, which is one of the transfer mechanisms that lead to inhalation exposure to pesticides. Experiments were conducted in a research farm with two fungicides (Impulse and Bogiron), which were sprayed in the recommended concentration of ∼0.1%w in water, using a tractor-mounted air-assisted sprayer. The ability to detect and characterize the pesticide spray drift was tested in three types of environments: fallow field, young orchard, and mature orchard. During all spraying experiments the spectral signature of the organic phase of the pesticide solution was identified. Additionally, after estimating the droplets' size distribution using water sensitive papers, the OP-FTIR measurements enabled the estimation of the droplets load in the line of sight.

A new approach for measuring power spectra and reconstructing time series in active galactic nuclei

NASA Astrophysics Data System (ADS)

Li, Yan-Rong; Wang, Jian-Min

2018-05-01

We provide a new approach to measure power spectra and reconstruct time series in active galactic nuclei (AGNs) based on the fact that the Fourier transform of AGN stochastic variations is a series of complex Gaussian random variables. The approach parametrizes a stochastic series in frequency domain and transforms it back to time domain to fit the observed data. The parameters and their uncertainties are derived in a Bayesian framework, which also allows us to compare the relative merits of different power spectral density models. The well-developed fast Fourier transform algorithm together with parallel computation enables an acceptable time complexity for the approach.

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

PubMed

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

2018-04-01

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

Qualitative Features Extraction from Sensor Data using Short-time Fourier Transform

NASA Technical Reports Server (NTRS)

Amini, Abolfazl M.; Figueroa, Fernando

2004-01-01

The information gathered from sensors is used to determine the health of a sensor. Once a normal mode of operation is established any deviation from the normal behavior indicates a change. This change may be due to a malfunction of the sensor(s) or the system (or process). The step-up and step-down features, as well as sensor disturbances are assumed to be exponential. An RC network is used to model the main process, which is defined by a step-up (charging), drift, and step-down (discharging). The sensor disturbances and spike are added while the system is in drift. The system runs for a period of at least three time-constants of the main process every time a process feature occurs (e.g. step change). The Short-Time Fourier Transform of the Signal is taken using the Hamming window. Three window widths are used. The DC value is removed from the windowed data prior to taking the FFT. The resulting three dimensional spectral plots provide good time frequency resolution. The results indicate distinct shapes corresponding to each process.

Freely Drifting Swallow Float Array: August 1990 NATIVE 1 Experiment (First Deployment)

DTIC Science & Technology

1991-02-01

jump around record 1520, indicating that the apparent increase in float 2’s hydrophone sensitivity occurred only at the lower infra - sonic ...and d) the infrasonic acoustic data. The infrasonic data include the RMS levels of the pressure and the three components of parti- cle velocity for all...active intensity spectra. A description of the Swallow float infrasonic data acquisition system, along with calibration curves, is given in Appendix 1

A comparative study of different aspects of manipulating ratio spectra applied for ternary mixtures: Derivative spectrophotometry versus wavelet transform

NASA Astrophysics Data System (ADS)

Salem, Hesham; Lotfy, Hayam M.; Hassan, Nagiba Y.; El-Zeiny, Mohamed B.; Saleh, Sarah S.

2015-01-01

This work represents a comparative study of different aspects of manipulating ratio spectra, which are: double divisor ratio spectra derivative (DR-DD), area under curve of derivative ratio (DR-AUC) and its novel approach, namely area under the curve correction method (AUCCM) applied for overlapped spectra; successive derivative of ratio spectra (SDR) and continuous wavelet transform (CWT) methods. The proposed methods represent different aspects of manipulating ratio spectra of the ternary mixture of Ofloxacin (OFX), Prednisolone acetate (PA) and Tetryzoline HCl (TZH) combined in eye drops in the presence of benzalkonium chloride as a preservative. The proposed methods were checked using laboratory-prepared mixtures and were successfully applied for the analysis of pharmaceutical formulation containing the cited drugs. The proposed methods were validated according to the ICH guidelines. A comparative study was conducted between those methods regarding simplicity, limitation and sensitivity. The obtained results were statistically compared with those obtained from the reported HPLC method, showing no significant difference with respect to accuracy and precision.

A comparative study of different aspects of manipulating ratio spectra applied for ternary mixtures: derivative spectrophotometry versus wavelet transform.

PubMed

Salem, Hesham; Lotfy, Hayam M; Hassan, Nagiba Y; El-Zeiny, Mohamed B; Saleh, Sarah S

2015-01-25

This work represents a comparative study of different aspects of manipulating ratio spectra, which are: double divisor ratio spectra derivative (DR-DD), area under curve of derivative ratio (DR-AUC) and its novel approach, namely area under the curve correction method (AUCCM) applied for overlapped spectra; successive derivative of ratio spectra (SDR) and continuous wavelet transform (CWT) methods. The proposed methods represent different aspects of manipulating ratio spectra of the ternary mixture of Ofloxacin (OFX), Prednisolone acetate (PA) and Tetryzoline HCl (TZH) combined in eye drops in the presence of benzalkonium chloride as a preservative. The proposed methods were checked using laboratory-prepared mixtures and were successfully applied for the analysis of pharmaceutical formulation containing the cited drugs. The proposed methods were validated according to the ICH guidelines. A comparative study was conducted between those methods regarding simplicity, limitation and sensitivity. The obtained results were statistically compared with those obtained from the reported HPLC method, showing no significant difference with respect to accuracy and precision. Copyright © 2014 Elsevier B.V. All rights reserved.

Quantum theory of terahertz conductivity of semiconductor nanostructures

NASA Astrophysics Data System (ADS)

Ostatnický, T.; Pushkarev, V.; Němec, H.; Kužel, P.

2018-02-01

Efficient and controlled charge carrier transport through nanoelements is currently a primordial question in the research of nanoelectronic materials and structures. We develop a quantum-mechanical theory of the conductivity spectra of confined charge carriers responding to an electric field from dc regime up to optical frequencies. The broken translation symmetry induces a broadband drift-diffusion current, which is not taken into account in the analysis based on Kubo formula and relaxation time approximation. We show that this current is required to ensure that the dc conductivity of isolated nanostructures correctly attains zero. It causes a significant reshaping of the conductivity spectra up to terahertz or multiterahertz spectral ranges, where the electron scattering rate is typically comparable to or larger than the probing frequency.

Characterization of oxidized coal surfaces: Quarterly report, May 1988--September 1988

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

Hercules, D. M.

1988-01-01

Laser mass spectra have been obtained of 2-fluoro-1-methylpyridinium (FMP) derivatized coal consistent with a prime objective of this research. This reagent, specific for the hydroxy functionality, produced major peaks at m/z 184 and 199 in the spectra of Pocahontas coal following derivatization. A gas phase reactor was built in order to enhance coal derivatization. Gas phase derivatization was accomplished on model compounds. Derivatization was carried out on Illinois No. 6 coal and analyzed with DRIFTS to determine the extent of derivatization. Oxidation indices of the oxidized coal decreased upon reacting with 2,4-dinitrophenylhydrazine, a derivatizing agent specific for carbonyl groups, confirmingmore » that the derivatization reaction had taken place. 5 refs., 5 figs.« less

DC Electric Fields, Associated Plasma Drifts, and Irregularities Observed on the C/NOFS Satellite

NASA Technical Reports Server (NTRS)

Pfaff, R.; Freudenreich, H.; Klenzing, J.

2011-01-01

Results are presented from the Vector Electric Field Investigation (VEFI) on the Air Force Communication/Navigation Outage Forecasting System (C/NOFS) satellite, a mission designed to understand, model, and forecast the presence of equatorial ionospheric irregularities. The VEFI instrument includes a vector DC electric field detector, a fixed-bias Langmuir probe operating in the ion saturation regime, a flux gate magnetometer, an optical lightning detector, and associated electronics including a burst memory. Compared to data obtained during more active solar conditions, the ambient DC electric fields and their associated E x B drifts are variable and somewhat weak, typically < 1 mV/m. Although average drift directions show similarities to those previously reported, eastward/outward during day and westward/downward at night, this pattern varies significantly with longitude and is not always present. Daytime vertical drifts near the magnetic equator are largest after sunrise, with smaller average velocities after noon. Little or no pre-reversal enhancement in the vertical drift near sunset is observed, attributable to the solar minimum conditions creating a much reduced neutral dynamo at the satellite altitude. The nighttime ionosphere is characterized by larger amplitude, structured electric fields, even where the plasma density appears nearly quiescent. Data from successive orbits reveal that the vertical drifts and plasma density are both clearly organized with longitude. The spread-F density depletions and corresponding electric fields that have been detected thus far have displayed a preponderance to appear between midnight and dawn. Associated with the narrow plasma depletions that are detected are broad spectra of electric field and plasma density irregularities for which a full vector set of measurements is available for detailed study. The VEFI data represents a new set of measurements that are germane to numerous fundamental aspects of the electrodynamics and irregularities inherent to the Earth s low latitude ionosphere.

My Road to Transform Faulting 1963; Long-Term Precursors to Recent Great Earthquakes

NASA Astrophysics Data System (ADS)

Sykes, L. R.

2017-12-01

My road to plate tectonics started serendipitously in 1963 in a remote area of the southeast Pacific when I was studying the propagation of short-period seismic surface waves for my PhD. The earthquakes I used as sources were poorly located. I discovered that my relocated epicenters followed the crest of the East Pacific Rise but then suddenly took a sharp turn to the east at what I interpreted to be a major fracture zone 1000 km long before turning again to the north near 55 degrees south. I noted that earthquakes along that zone only occurred between the two ridge crests, an observation Tuzo Wilson used to develop his hypothesis of transform faulting. Finding a great, unknown fracture zone led me to conclude that work on similar faults that intersect the Mid-Oceanic Ridge System was more important than my study of surface waves. I found similar great faults over the next two years and obtained refined locations of earthquakes along several island arcs. When I was in Fiji and Tonga during 1965 studying deep earthquakes, James Dorman wrote to me about Wilson's paper and I thought about testing his hypothesis. I started work on it the spring of 1966 immediately after I learned about the symmetrical "magic magnetic anomaly profile" across the East Pacific Rise of Pitman and Heirtzler. I quickly obtained earthquake mechanisms that verified the transform hypothesis and its related concepts of seafloor spreading and continental drift. As an undergraduate in the late 1950s, my mentor told me that respectable young earth scientists should not work on vague and false mobilistic concepts like continental drift since continents cannot plow through strong oceanic crust. Hence, until spring 1966, I did not take continental drift seriously. The second part of my presentation involves new evidence from seismology and GPS of what appear to be long-term precursors to a number of great earthquakes of the past decade.

SU-D-BRCD-06: Measurement of Elekta Electron Energy Spectra Using a Small Magnetic Spectrometer.

PubMed

Hogstrom, K; McLaughlin, D; Gibbons, J; Shikhaliev, P; Clarke, T; Henderson, A; Taylor, D; Shagin, P; Liang, E

2012-06-01

To demonstrate how a small magnetic spectrometer can measure the energy spectra of seven electron beams on an Elekta Infinity tuned to match beams on a previously commissioned machine. Energyspectra were determined from measurements of intensity profiles on 6″-long computed radiographic (CR) strips after deflecting a narrow incident beam using a small (28 lbs.), permanent magnetic spectrometer. CR plateexposures (<1cGy) required special beam reduction techniques and bremsstrahlung shielding. Curves of CR intensity (corrected for non- linearity and background) versus position were transformed into energy spectra using the transformation from position (x) on the CR plate to energy (E) based on the Lorentz force law. The effective magnetic field and its effective edge, parameters in the transformation, were obtained by fitting a plot of most probable incident energy (determined from practical range) to the peak position. The calibration curve (E vs. x) fit gave 0.423 Tesla for the effective magnetic field. Most resulting energy spectra were characterized by a single, asymmetric peak with peak position and FWHM increasing monotonically with beam energy. Only the 9-MeV spectrum was atypical, possibly indicating suboptimal beam tuning. These results compared well with energy spectra independently determined by adjusting each spectrum until the EGSnrc Monte Carlo calculated percent depth-dose curve agreed well with the corresponding measured curve. Results indicate that this spectrometer and methodology could be useful for measuring energy spectra of clinical electron beams at isocenter. Future work will (1) remove the small effect of the detector response function (due to pinhole size and incident angular spread) from the energy spectra, (2) extract the energy spectra exiting the accelerator from current results, (3) use the spectrometer to compare energy spectra of matched beams among our clinical sites, and (4) modify the spectrometer to utilize radiochromic film. © 2012 American Association of Physicists in Medicine.

Understanding Breaks in Flare X-Ray Spectra: Evaluation of a Cospatial Collisional Return-current Model

NASA Astrophysics Data System (ADS)

Alaoui, Meriem; Holman, Gordon D.

2017-12-01

Hard X-ray (HXR) spectral breaks are explained in terms of a one-dimensional model with a cospatial return current. We study 19 flares observed by the Ramaty High Energy Solar Spectroscopic Imager with strong spectral breaks at energies around a few deka-keV, which cannot be explained by isotropic albedo or non-uniform ionization alone. We identify these breaks at the HXR peak time, but we obtain 8 s cadence spectra of the entire impulsive phase. Electrons with an initially power-law distribution and a sharp low-energy cutoff lose energy through return-current losses until they reach the thick target, where they lose their remaining energy through collisions. Our main results are as follows. (1) The return-current collisional thick-target model provides acceptable fits for spectra with strong breaks. (2) Limits on the plasma resistivity are derived from the fitted potential drop and deduced electron-beam flux density, assuming the return current is a drift current in the ambient plasma. These resistivities are typically 2–3 orders of magnitude higher than the Spitzer resistivity at the fitted temperature, and provide a test for the adequacy of classical resistivity and the stability of the return current. (3) Using the upper limit of the low-energy cutoff, the return current is always stable to the generation of ion-acoustic and electrostatic ion-cyclotron instabilities when the electron temperature is nine times lower than the ion temperature. (4) In most cases, the return current is most likely primarily carried by runaway electrons from the tail of the thermal distribution rather than by the bulk drifting thermal electrons. For these cases, anomalous resistivity is not required.

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

PubMed

Andrés, J M; Bona, M T

2006-11-15

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

Spatial distribution of heterocyclic organic matter compounds at macropore surfaces in Bt-horizons

NASA Astrophysics Data System (ADS)

Leue, Martin; Eckhardt, Kai-Uwe; Gerke, Horst H.; Ellerbrock, Ruth H.; Leinweber, Peter

2017-04-01

The illuvial Bt-horizon of Luvisols is characterized by coatings of clay and organic matter (OM) at the surfaces of cracks, biopores and inter-aggregate spaces. The OM composition of the coatings that originate from preferential transport of suspended matter in macropores determines the physico-chemical properties of the macropore surfaces. The analysis of the spatial distribution of specific OM components such as heterocyclic N-compounds (NCOMP) and benzonitrile and naphthalene (BN+NA) could enlighten the effect of macropore coatings on the transport of colloids and reactive solutes during preferential flow and on OM turnover processes in subsoils. The objective was to characterize the mm-to-cm scale spatial distribution of NCOMP and BN+NA at intact macropore surfaces from the Bt-horizons of two Luvisols developed on loess and glacial till. In material manually separated from macropore surfaces the proportions of NCOMP and BN+NA were determined by pyrolysis-field ionization mass spectrometry (Py-FIMS). These OM compounds, likely originating from combustion residues, were found increased in crack coatings and pinhole fillings but decreased in biopore walls (worm burrows and root channels). The Py-FIMS data were correlated with signals from C=O and C=C groups and with signals from O-H groups of clay minerals as determined by Fourier transform infrared spectroscopy in diffuse reflectance mode (DRIFT). Intensive signals of C15 to C17 alkanes from long-chain alkenes as main components of diesel and diesel exhaust particulates substantiated the assumption that burning residues were prominent in the subsoil OM. The spatial distribution of NCOMP and BN+NA along the macropores was predicted by partial least squares regression (PLSR) using DRIFT mapping spectra from intact surfaces and was found closely related to the distribution of crack coatings and pinholes. The results emphasize the importance of clay coatings in the subsoil to OM sorption and stabilization. Differences between biopores and cracks suggest differences in the mass transport and OM turnover between these macropore types in Luvisols.

Recurrence spectra of a helium atom in parallel electric and magnetic fields

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

Wang, Dehua; Department of Mathematics and Physics, Shandong Architecture and Engineering Institute, Jinan 250014, People's Republic of China; Ding, Shiliang

2003-08-01

A model potential for the general Rydberg atom is put forward, which includes not only the Coulomb interaction potential and the core-attractive potential, but also the exchange potential between the excited electron and other electrons. Using the region-splitting consistent and iterative method, we calculated the scaled recurrence spectra of the helium atom in parallel electric and magnetic fields and the closed orbits in the corresponding classical system have also been obtained. In order to remove the Coulomb singularity of the classical motion of Hamiltonian, we implement the Kustaanheimo-Stiefel transformation, which transforms the system from a three-dimensional to a four-dimensional one.more » The Fourier-transformed spectra of the helium atom has allowed direct comparison between peaks in such a plot and the scaled action values of closed orbits. Considering the exchange potential, the number of the closed orbits increased, which led to more peaks in the recurrence spectra. The results are compared with those of the hydrogen case, which shows that the core-scattered effects and the electron exchange potential play an important role in the multielectron Rydberg atom.« less

Fourier Deconvolution Methods for Resolution Enhancement in Continuous-Wave EPR Spectroscopy.

PubMed

Reed, George H; Poyner, Russell R

2015-01-01

An overview of resolution enhancement of conventional, field-swept, continuous-wave electron paramagnetic resonance spectra using Fourier transform-based deconvolution methods is presented. Basic steps that are involved in resolution enhancement of calculated spectra using an implementation based on complex discrete Fourier transform algorithms are illustrated. Advantages and limitations of the method are discussed. An application to an experimentally obtained spectrum is provided to illustrate the power of the method for resolving overlapped transitions. © 2015 Elsevier Inc. All rights reserved.

Note: Modification of an FTIR spectrometer for optoelectronic characterizations.

PubMed

Puspitosari, N; Longeaud, C

2017-08-01

We propose a very simple system to be adapted to a Fourier Transform Infra-Red (FTIR) spectrometer with which three different types of characterizations can be done: the Fourier transform photocurrent spectroscopy, the recording of reflection-transmission spectra of thin film semiconductors, and the acquisition of spectral responses of solar cells. In addition to gather three techniques into a single apparatus, this FTIR-based system also significantly reduces the recording time and largely improves the resolution of the measured spectra compared to standard equipments.

Note: Modification of an FTIR spectrometer for optoelectronic characterizations

NASA Astrophysics Data System (ADS)

Puspitosari, N.; Longeaud, C.

2017-08-01

We propose a very simple system to be adapted to a Fourier Transform Infra-Red (FTIR) spectrometer with which three different types of characterizations can be done: the Fourier transform photocurrent spectroscopy, the recording of reflection-transmission spectra of thin film semiconductors, and the acquisition of spectral responses of solar cells. In addition to gather three techniques into a single apparatus, this FTIR-based system also significantly reduces the recording time and largely improves the resolution of the measured spectra compared to standard equipments.

Biogenic hydroxysulfate green rust, a potential electron acceptor for SRB activity

NASA Astrophysics Data System (ADS)

Zegeye, Asfaw; Huguet, Lucie; Abdelmoula, Mustapha; Carteret, Cédric; Mullet, Martine; Jorand, Frédéric

2007-11-01

Microbiological reduction of a biogenic sulfated green rust (GR2(SO42-)), was examined using a sulfate reducing bacterium ( Desulfovibrio alaskensis). Experiments investigated whether GR2(SO42-) could serve as a sulfate source for D. alaskensis anaerobic respiration by analyzing mineral transformation. Batch experiments were conducted using lactate as the electron donor and biogenic GR2(SO42-) as the electron acceptor, at circumneutral pH in unbuffered medium. GR2(SO42-) transformation was monitored with time by X-ray diffraction (XRD), Transmission Mössbauer Spectroscopy (TMS), Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS), Transmission Electron Microscopy (TEM) and X-ray Photoelectron Spectroscopy (XPS). The reduction of sulfate anions and the formation of iron sulfur mineral were clearly identified by XPS analyses. TMS showed the formation of additional mineral as green rust (GR) and vivianite. XRD analyses discriminated the type of the newly formed GR as GR1. The formed GR1 was GR1(CO32-) as indicated by DRIFTS analysis. Thus, the results presented in this study indicate that D. alaskensis cells were able to use GR2(SO42-) as an electron acceptor. GR1(CO32-), vivianite and an iron sulfur compound were formed as a result of GR2(SO42-) reduction by D. alaskensis. Hence, in environments where geochemical conditions promote biogenic GR2(SO42-) formation, this mineral could stimulate the anaerobic respiration of sulfate reducing bacteria.

Comparative evaluation of bioactivity of crystalline trypsin for drying by Fourier-transformed infrared spectroscopy.

PubMed

Otsuka, Makoto; Fukui, Yuya; Ozaki, Yukihiro

2009-03-01

The purpose of this study was to evaluate the enzymatic stability of colloidal trypsin powder during heating in a solid-state by using Fourier transform infrared (FT-IR) spectra with chemoinformatics and generalized two-dimensional (2D) correlation spectroscopy. Colloidal crystalline trypsin powders were heated using differential scanning calorimetry. The enzymatic activity of trypsin was assayed by the kinetic degradation method. Spectra of 10 calibration sample sets were recorded three times with a FT-IR spectrometer. The maximum intensity at 1634cm(-1) of FT-IR spectra and enzymatic activity of trypsin decreased as the temperature increased. The FT-IR spectra of trypsin samples were analyzed by a principal component regression analysis (PCR). A plot of the calibration data obtained was made between the actual and predicted trypsin activity based on a two-component model with gamma(2)=0.962. On the other hand, a 2D method was applied to FT-IR spectra of heat-treated trypsin. The result was consistent with that of the chemoinformetrical method. The results for deactivation of colloidal trypsin powder by heat-treatment indicated that nano-structure of crystalline trypsin changed by heating reflecting that the beta-sheet was mainly transformed, since the peak at 1634cm(-1) decreased with dehydration. The FT-IR chemoinformetrical method allows for a solid-state quantitative analysis of the bioactivity of the bulk powder of trypsin during drying.

Solar Radio Burst Associated with the Falling Bright EUV Blob

NASA Astrophysics Data System (ADS)

Karlický, Marian; Zemanová, Alena; Dudík, Jaroslav; Radziszewski, Krzysztof

2018-02-01

At the beginning of the 2015 November 4 flare, in the 1300–2000 MHz frequency range, we observed a very rare slow positively drifting burst. We searched for associated phenomena in simultaneous EUV observations made by IRIS, SDO/AIA, and Hinode/XRT, as well as in H α observations. We found that this radio burst was accompanied with the bright blob, visible at transition region, coronal, and flare temperatures, falling down to the chromosphere along the dark loop with a velocity of about 280 km s‑1. The dark loop was visible in H α but disappeared afterward. Furthermore, we found that the falling blob interacted with the chromosphere as expressed by a sudden change of the H α spectra at the location of this interaction. Considering different possibilities, we propose that the observed slow positively drifting burst is generated by the thermal conduction front formed in front of the falling hot EUV blob.

A Robust Definition for the Turbulent Langmuir Number

NASA Astrophysics Data System (ADS)

Christensen, K. H.; Breivik, O.; Sutherland, G.; Belcher, S. E.; Gargett, A.

2016-02-01

The turbulent Langmuir number combines the water side friction velocity and the surface value of the Stokes drift, and is central to parameterizations of mixing by Langmuir turbulence. Making a direct comparison between such parameterizations and observations is difficult since the surface Stokes drift is sensitive to both the spectral tail and the directional spread of the waves. We propose a new definition for the turbulent Langmuir number based on low order moments of the one-dimensional frequency spectrum, hence eliminating most of the uncertainties associated with the diagnostic spectral tail. Comparison is made between the old and the new definitions using both observed and modeled wave spectra. The new definition has a higher variation around the mean and is better at resolving typical oceanic conditions. In addition, it is backwards compatible with the old definition for monochromatic waves, which means that scalings based on large eddy simulations with monochromatic wave forcing are still valid.

FTIR characterization of animal lung cells: normal and precancerous modified e10 cell line

NASA Astrophysics Data System (ADS)

Zezell, D. M.; Pereira, T. M.; Mennecier, G.; Bachmann, L.; Govone, A. B.; Dagli, M. L. Z.

2012-06-01

The chemical carcinogens from tobacco are related to over 90% of lung cancers around the world. The risk of death of this kind of cancer is high because the diagnosis usually is made only in advanced stages. Therefore, it is necessary to develop new diagnostic methods for detecting the lung cancer in earlier stages. The Fourier Transform Infrared Spectroscopy (FTIR) can offer high sensibility and accuracy to detect the minimal chemical changes into the biological sample. The aim of this study is to evaluate the differences on infrared spectra between normal lung cells and precancerous lung cells transformed by NNK. Non-cancerous lung cell line e10 (ATCC) and NNK-transformed e10 cell lines were maintained in complete culture medium (1:1 mixture of Dulbecco's modified Eagle's medium and Ham's F12 [DMEM/Ham's F12], supplemented with 100 ng/ml cholera enterotoxin, 10 lg/ml insulin, 0.5 lg/ml. hydrocortisol, 20 ng/ml epidermal growth factor, and 5% horse serum. The cultures were maintained in alcohol 70%. The infrared spectra were acquired on ATR-FTIR Nicolet 6700 spectrophotometer at 4 cm-1 resolution, 30 scans, in the 1800-900 cm-1 spectral range. Each sample had 3 spectra recorded, 30 infrared spectra were obtained from each cell line. The second derivate of spectra indicates that there are displacement in 1646 cm-1 (amine I) and 1255 cm-1(DNA), allowing the possibility to differentiate the two king of cells, with accuracy of 89,9%. These preliminary results indicate that ATR-FTIR is useful to differentiate normal e10 lung cells from precancerous e10 transformed by NNK.

Hyper-spectral imaging of aircraft exhaust plumes

NASA Astrophysics Data System (ADS)

Bowen, Spencer; Bradley, Kenneth; Gross, Kevin; Perram, Glen; Marciniak, Michael

2008-10-01

An imaging Fourier-transform spectrometer has been used to determine low spatial resolution temperature and chemical species concentration distributions of aircraft jet engine exhaust plumes. An overview of the imaging Fourier transform spectrometer and the methodology of the project is presented. Results to date are shared and future work is discussed. Exhaust plume data from a Turbine Technologies, LTD, SR-30 turbojet engine at three engine settings was collected using a Telops Field-portable Imaging Radiometric Spectrometer Technology Mid-Wave Extended (FIRST-MWE). Although the plume exhibited high temporal frequency fluctuations, temporal averaging of hyper-spectral data-cubes produced steady-state distributions, which, when co-added and Fourier transformed, produced workable spectra. These spectra were then reduced using a simplified gaseous effluent model to fit forward-modeled spectra obtained from the Line-By-Line Radiative Transfer Model (LBLRTM) and the high-resolution transmission (HITRAN) molecular absorption database to determine approximate temperature and concentration distributions. It is theorized that further development of the physical model will produce better agreement between measured and modeled data.

Fourier transform spectra of quantum dots

NASA Astrophysics Data System (ADS)

Damian, V.; Ardelean, I.; Armăşelu, Anca; Apostol, D.

2009-09-01

Semiconductor quantum dots are nanometer-sized crystals with unique photochemical and photophysical properties that are not available from either isolated molecules or bulk solids. These nanocrystals absorb light over a very broad spectral range as compared to molecular fluorophores which have very narrow excitation spectra. High-quality QDs are proper to be use in different biological and medical applications (as fluorescent labels, the cancer treatment and the drug delivery). In this article, we discuss Fourier transform visible spectroscopy of commercial quantum dots. We reveal that QDs produced by Evident Technologies when are enlightened by laser or luminescent diode light provides a spectral shift of their fluorescence spectra correlated to exciting emission wavelengths, as shown by the ARCspectroNIR Fourier Transform Spectrometer. In the final part of this paper we show an important biological application of CdSe/ZnS core-shell ODs as microbial labeling both for pure cultures of cyanobacteria (Synechocystis PCC 6803) and for mixed cultures of phototrophic and heterotrophic microorganisms.

Fourier transform spectra of quantum dots

NASA Astrophysics Data System (ADS)

Damian, V.; Ardelean, I.; Armăşelu, Anca; Apostol, D.

2010-05-01

Semiconductor quantum dots are nanometer-sized crystals with unique photochemical and photophysical properties that are not available from either isolated molecules or bulk solids. These nanocrystals absorb light over a very broad spectral range as compared to molecular fluorophores which have very narrow excitation spectra. High-quality QDs are proper to be use in different biological and medical applications (as fluorescent labels, the cancer treatment and the drug delivery). In this article, we discuss Fourier transform visible spectroscopy of commercial quantum dots. We reveal that QDs produced by Evident Technologies when are enlightened by laser or luminescent diode light provides a spectral shift of their fluorescence spectra correlated to exciting emission wavelengths, as shown by the ARCspectroNIR Fourier Transform Spectrometer. In the final part of this paper we show an important biological application of CdSe/ZnS core-shell ODs as microbial labeling both for pure cultures of cyanobacteria (Synechocystis PCC 6803) and for mixed cultures of phototrophic and heterotrophic microorganisms.

Simultaneous determination of chloramphenicol, dexamethasone and naphazoline in ternary and quaternary mixtures by RP-HPLC, derivative and wavelet transforms of UV ratio spectra

NASA Astrophysics Data System (ADS)

Hoang, Vu Dang; Hue, Nguyen Thu; Tho, Nguyen Huu; Nguyen, Hue Minh Thi

2015-03-01

The application of chemometrics-assisted UV spectrophotometry and RP-HPLC to the simultaneous determination of chloramphenicol, dexamethasone and naphazoline in ternary and quaternary mixtures is presented. The spectrophotometric procedure is based on the first-order derivative and wavelet transforms of ratio spectra using single, double and successive divisors. The ratio spectra were differentiated and smoothed using Savitzky-Golay filter; whereas wavelet transform realized with wavelet functions (i.e. db6, gaus5 and coif3) to obtain highest spectral recoveries. For the RP-HPLC procedure, the separation was achieved on a ZORBAX SB-C18 (150 × 4.6 mm; 5 μm) column at ambient temperature and the total run time was less than 7 min. A mixture of acetonitrile - 25 mM phosphate buffer pH 3 (27:73, v/v) was used as the mobile phase at a flow rate of 1.0 mL/min and the effluent monitored by measuring absorbance at 220 nm. Calibration graphs were established in the range 20-70 mg/L for chloramphenicol, 6-14 mg/L for dexamethasone and 3-8 mg/L for naphazoline (R2 > 0.990). The RP-HPLC and ratio spectra transformed by a combination of derivative-wavelet algorithms proved to be able to successfully determine all analytes in commercial eye drop formulations without sample matrix interference (mean percent recoveries, 97.4-104.3%).

Observation of Pure Rotational Spectra of SiCCN by Fourier-Transform Microwave Spectroscopy

NASA Astrophysics Data System (ADS)

Umeki, Hiroya; Nakajima, Masakazu; Endo, Yasuki

2014-06-01

Pure rotational spectra of SiCCN ( ˜{X} 2Π3/2) have been observed using Fourier-transform microwave (FTMW) spectroscopy in the frequency region 13 to 35 GHz. The SiCCN radical was produced in a supersonic jet by discharging a mixture gas, 0.2% SiCl4 and 0.2% CH3CN diluted in Ar. The effective rotational constant Beff,3/2, the centrifugal distortion constant D, and the hyperfine coupling constants, a + (b + c)/2 and eQq0, were determined with a standard deviation of the fit to be 6 kHz. Determined B and eQq0 are consistent with those derived from ab initio calculations. Λ-type doublings were not resolved for the observed spectra.

Transforming reflectance spectra into Munsell color space by using prime colors.

PubMed

Romney, A Kimball; Fulton, James T

2006-10-17

Independent researchers have proved mathematically that, given a set of color-matching functions, there exists a unique set of three monochromatic spectral lights that optimizes luminous efficiency and color gamut. These lights are called prime colors. We present a method for transforming reflectance spectra into Munsell color space by using hypothetical absorbance curves based on Gaussian approximations of the prime colors and a simplified version of opponent process theory. The derived color appearance system is represented as a 3D color system that is qualitatively similar to a conceptual representation of the Munsell color system. We illustrate the application of the model and compare it with existing models by using reflectance spectra obtained from 1,269 Munsell color samples.

[Apply fourier transform infrared spectra coupled with two-dimensional correlation analysis to study the evolution of humic acids during composting].

PubMed

Bu, Gui-jun; Yu, Jing; Di, Hui-hui; Luo, Shi-jia; Zhou, Da-zhai; Xiao, Qiang

2015-02-01

The composition and structure of humic acids formed during composting play an important influence on the quality and mature of compost. In order to explore the composition and evolution mechanism, municipal solid wastes were collected to compost and humic and fulvic acids were obtained from these composted municipal solid wastes. Furthermore, fourier transform infrared spectra and two-dimensional correlation analysis were applied to study the composition and transformation of humic and fulvic acids during composting. The results from fourier transform infrared spectra showed that, the composition of humic acids was complex, and several absorbance peaks were observed at 2917-2924, 2844-2852, 2549, 1662, 1622, 1566, 1454, 1398, 1351, 990-1063, 839 and 711 cm(-1). Compared to humic acids, the composition of fulvci acids was simple, and only three peaks were detected at 1725, 1637 and 990 cm(-1). The appearance of these peaks showed that both humic and fulvic acids comprised the benzene originated from lignin and the polysaccharide. In addition, humic acids comprised a large number of aliphatic and protein which were hardly detected in fulvic acids. Aliphatic, polysaccharide, protein and lignin all were degraded during composting, however, the order of degradation was different between humic and fulvci acids. The result from two-dimensional correlation analysis showed that, organic compounds in humic acids were degraded in the following sequence: aliphatic> protein> polysaccharide and lignin, while that in fulvic acids was as following: protein> polysaccharide and aliphatic. A large number of carboxyl, alcohols and ethers were formed during the degradation process, and the carboxyl was transformed into carbonates. It can be concluded that, fourier transform infrared spectra coupled with two-dimensional correlation analysis not only can analyze the function group composition of humic substances, but also can characterize effectively the degradation sequence of these groups and identified the formation mechanism and dynamics of humic substances during composting.

The multi-resolution capability of Tchebichef moments and its applications to the analysis of fluorescence excitation-emission spectra

NASA Astrophysics Data System (ADS)

Li, Bao Qiong; Wang, Xue; Li Xu, Min; Zhai, Hong Lin; Chen, Jing; Liu, Jin Jin

2018-01-01

Fluorescence spectroscopy with an excitation-emission matrix (EEM) is a fast and inexpensive technique and has been applied to the detection of a very wide range of analytes. However, serious scattering and overlapping signals hinder the applications of EEM spectra. In this contribution, the multi-resolution capability of Tchebichef moments was investigated in depth and applied to the analysis of two EEM data sets (data set 1 consisted of valine-tyrosine-valine, tryptophan-glycine and phenylalanine, and data set 2 included vitamin B1, vitamin B2 and vitamin B6) for the first time. By means of the Tchebichef moments with different orders, the different information in the EEM spectra can be represented. It is owing to this multi-resolution capability that the overlapping problem was solved, and the information of chemicals and scatterings were separated. The obtained results demonstrated that the Tchebichef moment method is very effective, which provides a promising tool for the analysis of EEM spectra. It is expected that the applications of Tchebichef moment method could be developed and extended in complex systems such as biological fluids, food, environment and others to deal with the practical problems (overlapped peaks, unknown interferences, baseline drifts, and so on) with other spectra.

Optical and magneto-optical studies of martensitic transformation in Ni-Mn-Ga magnetic shape memory alloys

NASA Astrophysics Data System (ADS)

Beran, L.; Cejpek, P.; Kulda, M.; Antos, R.; Holy, V.; Veis, M.; Straka, L.; Heczko, O.

2015-05-01

Optical and magneto-optical properties of single crystal of Ni50.1Mn28.4Ga21.5 magnetic shape memory alloy during its transformation from martensite to austenite phase were systematically studied. Crystal orientation was approximately along {100} planes of parent cubic austenite. X-ray reciprocal mapping confirmed modulated 10 M martensite phase. Temperature depended measurements of saturation magnetization revealed the martensitic transformation at 335 K during heating. Magneto-optical spectroscopy and spectroscopic ellipsometry were measured in the sample temperature range from 297 to 373 K and photon energy range from 1.2 to 6.5 eV. Magneto-optical spectra of polar Kerr rotation as well as the spectra of ellipsometric parameter Ψ exhibited significant changes when crossing the transformation temperature. These changes were assigned to different optical properties of Ni-Mn-Ga in martensite and austenite phases due to modification of electronic structure near the Fermi energy during martensitic transformation.

Spectroscopic Analysis of Desiccation-Induced Alterations of the Chlorophyllide Transformation Pathway in Etiolated Barley Leaves1

PubMed Central

Le Lay, Pascaline; Böddi, Béla; Kovacevic, Dragan; Juneau, Philippe; Dewez, David; Popovic, Radovan

2001-01-01

Effects of water deficit on the chlorophyllide (Chlide) transformation pathway were studied in etiolated barley (Hordeum vulgare) leaves by analyzing absorption spectra and 77-K fluorescence spectra deconvoluted in components. Chlide transformations were examined in dehydrated leaves exposed to a 35-ms saturating flash triggering protochlorophyllide (Pchlide) and Chlide transformation processes. During the 90 min following the flash, we found that dehydration induced modifications of Chlide transformations, but no effect on Pchlide phototransformation into Chlide was observed. During this time, content of NADPH-Pchlide oxydoreductase in leaves did not change. Chlide transformation process in dehydrated leaves was characterized by the alteration of the Shibata shift process, by the appearance of a new Chlide species emitting at 692 nm, and by the favored formation of Chl(ide) A668F676. The formation of Chl(ide) A668F676, so-called “free Chlide,” was probably induced by disaggregation of highly aggregated Chlide complexes. Here, we offer evidence for the alteration of photoactive Pchlide regeneration process, which may be caused by the desiccation-induced inhibition of Pchlide synthesis. PMID:11553748

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

Beran, L.; Cejpek, P.; Kulda, M.

Optical and magneto-optical properties of single crystal of Ni{sub 50.1}Mn{sub 28.4}Ga{sub 21.5} magnetic shape memory alloy during its transformation from martensite to austenite phase were systematically studied. Crystal orientation was approximately along (100) planes of parent cubic austenite. X-ray reciprocal mapping confirmed modulated 10 M martensite phase. Temperature depended measurements of saturation magnetization revealed the martensitic transformation at 335 K during heating. Magneto-optical spectroscopy and spectroscopic ellipsometry were measured in the sample temperature range from 297 to 373 K and photon energy range from 1.2 to 6.5 eV. Magneto-optical spectra of polar Kerr rotation as well as the spectra of ellipsometric parameter Ψ exhibitedmore » significant changes when crossing the transformation temperature. These changes were assigned to different optical properties of Ni-Mn-Ga in martensite and austenite phases due to modification of electronic structure near the Fermi energy during martensitic transformation.« less

Frequency Correction for MIRO Chirp Transformation Spectroscopy Spectrum

NASA Technical Reports Server (NTRS)

Lee, Seungwon

2012-01-01

This software processes the flyby spectra of the Chirp Transform Spectrometer (CTS) of the Microwave Instrument for Rosetta Orbiter (MIRO). The tool corrects the effect of Doppler shift and local-oscillator (LO) frequency shift during the flyby mode of MIRO operations. The frequency correction for CTS flyby spectra is performed and is integrated with multiple spectra into a high signal-to-noise averaged spectrum at the rest-frame RF frequency. This innovation also generates the 8 molecular line spectra by dividing continuous 4,096-channel CTS spectra. The 8 line spectra can then be readily used for scientific investigations. A spectral line that is at its rest frequency in the frame of the Earth or an asteroid will be observed with a time-varying Doppler shift as seen by MIRO. The frequency shift is toward the higher RF frequencies on approach, and toward lower RF frequencies on departure. The magnitude of the shift depends on the flyby velocity. The result of time-varying Doppler shift is that of an observed spectral line will be seen to move from channel to channel in the CTS spectrometer. The direction (higher or lower frequency) in the spectrometer depends on the spectral line frequency under consideration. In order to analyze the flyby spectra, two steps are required. First, individual spectra must be corrected for the Doppler shift so that individual spectra can be superimposed at the same rest frequency for integration purposes. Second, a correction needs to be applied to the CTS spectra to account for the LO frequency shifts that are applied to asteroid mode.

[Identification of Dendrobium varieties by Fourier transform infrared spectroscopy combined with spectral retrieval].

PubMed

Liu, Fei; Wang, Yuan-zhong; Deng, Xing-yan; Jin, Hang; Yang, Chun-yan

2014-06-01

The infrared spectral of stems of 165 trees of 23 Dendrobium varieties were obtained by means of Fourier transform infrared spectroscopy technique. The spectra show that the spectra of all the samples were similar, and the main components of stem of Dendrobium is cellulose. By the spectral professional software Omnic8.0, three spectral databases were constructed. Lib01 includes of the average spectral of the first four trees of every variety, while Lib02 and Lib03 are constructed from the first-derivative spectra and the second-derivative spectra of average spectra, separately. The correlation search, the square difference retrieval and the square differential difference retrieval of the spectra are performed with the spectral database Lib01 in the specified range of 1 800-500 cm(-1), and the yield correct rate of 92.7%, 74.5% and 92.7%, respectively. The square differential difference retrieval of the first-derivative spectra and the second-derivative spectra is carried out with Lib02 and Lib03 in the same specified range 1 800-500 cm(-1), and shows correct rate of 93.9% for the former and 90.3% for the later. The results show that the first-derivative spectral retrieval of square differential difference algorithm is more suitabe for discerning Dendrobium varieties, and FTIR combining with the spectral retrieval method can identify different varieties of Dendrobium, and the correlation retrieval, the square differential retrieval, the first-derivative spectra and second-derivative spectra retrieval in the specified spectral range are effective and simple way of distinguishing different varieties of Dendrobium.

Some gamma-ray shielding measurements made at altitudes greater than 115000 feet using large Ge(Li) detectors

NASA Technical Reports Server (NTRS)

Chapman, G. T.; Cumby, R. P.; Gibbons, J. H.; Macklin, R. L.; Parker, H. W.

1972-01-01

A series of balloon-flight experiments at altitudes greater than 115,000 feet were conducted to gain information relative to the use of composite shields (passive and/or active) for shielding large-volume, lithium-drifted, germanium (Ge(Li)) detectors used in gamma-ray spectrometers. Data showing the pulse-height spectra of the environmental gamma radiation as measured at 5.3 and 3.8 gms sq cm residual atmosphere with an unshielded diode detector are also presented.

A measurement of the energy spectra of cosmic rays from 20 to 1000 GeV per AMU

NASA Technical Reports Server (NTRS)

Gregory, John C.; Smith, Arthur

1994-01-01

During the report period the BUGS-4 instrument was completed, and the maiden voyage took place on 29 September from Fort Sumner, New Mexico. The successful flight of a large spherical drift chamber is a unique first for the sub-orbital balloon program. Unfortunately the instrument was consumed by fire after striking a power line during landing. However, while at float altitude, circa 24 hours of data were telemetered. The pre-flight preparations, and flight operations are described.

VizieR Online Data Catalog: Spectra of a Holmium in the near-UV. I. Ho I. (Al-Labady+, 2017)

NASA Astrophysics Data System (ADS)

Al-Labady, N.; Ozdalgic, B.; Er, A.; Guzelcimen, F.; Ozturk, I. K.; Kroger, S.; Kruzins, A.; Tamanis, M.; Ferber, R.; Basar, G.

2017-04-01

The high-resolution spectra of Holmium (Ho) were recorded with a Fourier Transform spectrometer IFS125 HR at the Laser Centre of the University of Latvia in Riga. Two Ho spectra were recorded, one with argon (Ar) as a buffer gas and one with neon (Ne). The spectra cover the ultraviolet spectral range from 25000 up to 31530cm-1, or 317 to 400nm, respectively. (1 data file).

Terahertz spectral characteristics of two kinds of important functional oligosaccharides

NASA Astrophysics Data System (ADS)

Li, Ge; Liu, Wei; Wang, Wenai

2018-01-01

The absorption spectra of two kinds of important functional oligosaccharides were firstly acquired based on Fourier transform infrared spectroscopy in the range of 0.15-10THz. The simulation results of their infrared spectra were given based on Gaussian software, which were in good agreement with the experiment results. The rotation spectra and some perssad vibration spectra of these molecules were analyzed, and their absorption peaks were exactly identified. The components information was obtained by comparing the simulation results of different molecules.

First Observations with the New Dual Sphere Superconducting Gravimeter Osg-073 at Metsähovi, Finland

NASA Astrophysics Data System (ADS)

Virtanen, H.; Raja-Halli, A.; Bilker-Koivula, M.; Naranen, J.; Ruotsalainen, H. E. O.

2014-12-01

The new dual sphere superconducting gravimeter (SG) OSG-073 was installed in the Metsähovi Geodetic Observatory in February 2014. Its two gravity sensors are side by side, not one on top of another as in most earlier dual sensor installations. One sensor is the standard iGrav™ SG, with a lightweight sphere (5 grams) which is nearly drift-free. The second sensor uses a heavy 20-gram sphere which gives ultra low noise and a much higher quality factor Q. We present time domain observations of the first months, and estimate drift rates after the initial exponential drift. We have determined the transfer functions. Calibration factors were obtained using parallel registrations with the FG5X-221 absolute gravimeter of the FGI. We show selected free oscillation spectra from the SG, and seismic data obtained at Metsähovi with the Nanometrics Trillium 120P broadband seismometer of the Institute of Seismology (University of Helsinki). The noise level of the data is then compared with the New Low Noise Model NLNM. The results with the dual sphere SG can be compared with parallel observations with the SG T020. This 20-year old instrument is situated in the same room at a distance of 2 metres from the dual-sphere SG.

An Archive of Spectra from the Mayall Fourier Transform Spectrometer at Kitt Peak

NASA Astrophysics Data System (ADS)

Pilachowski, C. A.; Hinkle, K. H.; Young, M. D.; Dennis, H. B.; Gopu, A.; Henschel, R.; Hayashi, S.

2017-02-01

We describe the SpArc science gateway for spectral data obtained using the Fourier Transform Spectrometer (FTS) in operation at the Mayall 4-m telescope at the Kitt Peak National Observatory during the period from 1975 through 1995. SpArc is hosted by Indiana University Bloomington and is available for public access. The archive includes nearly 10,000 individual spectra of more than 800 different astronomical sources including stars, nebulae, galaxies, and solar system objects. We briefly describe the FTS instrument itself and summarize the conversion of the original interferograms into spectral data and the process for recovering the data into FITS files. The architecture of the archive is discussed and the process for retrieving data from the archive is introduced. Sample use cases showing typical FTS spectra are presented.

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

Reactions of SO 2 on hydrated cement particle system for atmospheric pollution reduction: A DRIFTS and XANES study

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

Ramakrishnan, Girish; Wu, Qiyuan; Moon, Juhyuk

An investigation of the adsorptive property of hydrated cement particle system for sulfur dioxide (SO2) removal was conducted. In situ and ex situ experiments using Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) and X-ray Absorption Near Edge Spectroscopy (XANES) characterization techniques were employed to identify surface species formed during the exposure to SO2. Oxidation of SO2 to sulfate and sulfite species observed during these experiments indicated dominant reaction pathways for SO2 reaction with concrete constituents, such as calcium hydroxide, which were also moderated by adsorption on porous surfaces of crushed aggregates. The impact of variable composition of concrete on itsmore » adsorption capacity and reaction mechanisms was also proposed in this work.« less

A Study of Ziegler–Natta Propylene Polymerization Catalysts by Spectroscopic Methods

PubMed Central

Tkachenko, Olga P.; Kucherov, Alexey V.; Kustov, Leonid M.; Virkkunen, Ville; Leinonen, Timo; Denifl, Peter

2017-01-01

Ziegler–Natta polymerization catalysts were characterized by a complex of surface- and bulk-sensitive methods (DRIFTS, XPS, ESR, and XAS = XANES + EXAFS). A diffuse-reflectance Fourier-transform IR spectroscopy (DRIFTS) study showed the presence of strong Lewis acid sites in different concentrations and absence of strong basic sites in the polymerization catalysts. X-ray photoelectron spectroscopy (XPS), electron-spin resonance (ESR), and (X-ray absorption near-edge structure (XANES) analysis revealed the presence of Ti4+, Ti3+, Ti2+, and Ti1+ species in the surface layers and in the bulk of catalysts. The samples under study differ drastically in terms of the number of ESR-visible paramagnetic sites. The EXAFS study shows the presence of a Cl atom as a nearest neighbor of the absorbing Ti atom. PMID:28772850

Instrument Line Shape Modeling and Correction for Off-Axis Detectors in Fourier Transform Spectrometry

NASA Technical Reports Server (NTRS)

Bowman, K.; Worden, H.; Beer, R.

1999-01-01

Spectra measured by off-axis detectors in a high-resolution Fourier transform spectrometer (FTS) are characterized by frequency scaling, asymmetry and broadening of their line shape, and self-apodization in the corresponding interferogram.

Life history of the striped newt at a north-central Florida breeding pond

USGS Publications Warehouse

Johnson, S.A.

2002-01-01

I studied the life history of Striped Newts (Notophthalmus perstriatus) at a breeding pond in north-central Florida. Newts were captured in pitfall traps at a drift-fence as they migrated into and out of the pond basin. During the 2-year study, I recorded 10,290 captures (8,127 individuals) of newts at the drift-fence. Newts were active during each month of the study, but there were four peak activity periods, each of which included immigration and emigration events. Immigration events were almost exclusively comprised of adults, whereas emigration events were comprised of adults and recently transformed larvae. I documented 5,296 recently transformed, immature larvae (efts) and 435 recently transformed mature larvae (paedomorphs) during four distinct periods of emigration. Efts matured in the uplands before returning to the pond to breed. In the uplands, male efts (n = 16) grew 0.0183 mm/day on average, whereas average female (n = 24) growth was 0.0167 mm/day. Immigrating adults of both sexes were significantly smaller than emigrating adults. Emigrating efts were smallest, followed by emigrating paedomorphs, immigrating adults, then emigrating adults. The overall adult sex ratio was 1:1.25 (m:f). Sex ratio of emigrating paedomorphs was highly skewed towards females, with one male for every 4.43 females. Newts tended to move during wetter periods, and captures were significantly correlated with rainfall, but rainfall was a poor predictor of the magnitude of newt movements.

Effects of Alfvénic Drift on Diffusive Shock Acceleration at Weak Cluster Shocks

NASA Astrophysics Data System (ADS)

Kang, Hyesung; Ryu, Dongsu

2018-03-01

Non-detection of γ-ray emission from galaxy clusters has challenged diffusive shock acceleration (DSA) of cosmic-ray (CR) protons at weak collisionless shocks that are expected to form in the intracluster medium. As an effort to address this problem, we here explore possible roles of Alfvén waves self-excited via resonant streaming instability during the CR acceleration at parallel shocks. The mean drift of Alfvén waves may either increase or decrease the scattering center compression ratio, depending on the postshock cross-helicity, leading to either flatter or steeper CR spectra. We first examine such effects at planar shocks, based on the transport of Alfvén waves in the small amplitude limit. For the shock parameters relevant to cluster shocks, Alfvénic drift flattens the CR spectrum slightly, resulting in a small increase of the CR acceleration efficiency, η. We then consider two additional, physically motivated cases: (1) postshock waves are isotropized via MHD and plasma processes across the shock transition, and (2) postshock waves contain only forward waves propagating along with the flow due to a possible gradient of CR pressure behind the shock. In these cases, Alfvénic drift could reduce η by as much as a factor of five for weak cluster shocks. For the canonical parameters adopted here, we suggest η ∼ 10‑4–10‑2 for shocks with sonic Mach number M s ≈ 2–3. The possible reduction of η may help ease the tension between non-detection of γ-rays from galaxy clusters and DSA predictions.

Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory.

PubMed

Nascimento, Daniel R; DePrince, A Eugene

2017-07-06

An explicitly time-dependent (TD) approach to equation-of-motion (EOM) coupled-cluster theory with single and double excitations (CCSD) is implemented for simulating near-edge X-ray absorption fine structure in molecular systems. The TD-EOM-CCSD absorption line shape function is given by the Fourier transform of the CCSD dipole autocorrelation function. We represent this transform by its Padé approximant, which provides converged spectra in much shorter simulation times than are required by the Fourier form. The result is a powerful framework for the blackbox simulation of broadband absorption spectra. K-edge X-ray absorption spectra for carbon, nitrogen, and oxygen in several small molecules are obtained from the real part of the absorption line shape function and are compared with experiment. The computed and experimentally obtained spectra are in good agreement; the mean unsigned error in the predicted peak positions is only 1.2 eV. We also explore the spectral signatures of protonation in these molecules.

Use of a Fourier transform spectrometer on a balloon-borne telescope and at the multiple mirror telescope (MMT)

NASA Technical Reports Server (NTRS)

Traub, W. A.; Chance, K. V.; Brasunas, J. C.; Vrtilek, J. M.; Carleton, N. P.

1982-01-01

The design and use of an infrared Fourier transform spectrometer which has been used for observations of laboratory, stratospheric, and astronomical spectra are described. The spectrometer has a spectral resolution of 0.032/cm and has operated in the mid-infrared (12 to 13 microns) as well as the far-infrared (40 to 140 microns), using both bolometer and photoconductor cryogenic detectors. The spectrometer is optically sized to accept an f/9 beam from the multi-mirror telescope (MMT). The optical and electronic design are discussed, including remote operation of the spectrometer on a balloon-borne 102-cm telescope. The performance of the laser-controlled, screw-driven moving cat's-eye mirror is discussed. Segments of typical far-infrared balloon flight spectra, lab spectra, and mid-infrared MMT spectra are presented. Data reduction, interferogram processing, artifact removal, wavelength calibration, and intensity calibration methods are discussed. Future use of the spectrometer is outlined.

Initial Results of DC Electric Fields, Associated Plasma Drifts, Magnetic Fields, and Plasma Waves Observed on the C/NOFS Satellite

NASA Technical Reports Server (NTRS)

Pfaff, R.; Freudenreich, H.; Bromund, K.; Klenzing, J.; Rowland, D.; Maynard, N.

2010-01-01

Initial results are presented from the Vector Electric Field Investigation (VEFI) on the Air Force Communication/Navigation Outage Forecasting System (C/NOFS) satellite, a mission designed to understand, model, and forecast the presence of equatorial ionospheric irregularities. The VEFI instrument includes a vector DC electric field detector, a fixed-bias Langmuir probe operating in the ion saturation regime, a flux gate magnetometer, an optical lightning detector, and associated electronics including a burst memory. Compared to data obtained during more active solar conditions, the ambient DC electric fields and their associated E x B drifts are variable and somewhat weak, typically < 1 mV/m. Although average drift directions show similarities to those previously reported, eastward/outward during day and westward/downward at night, this pattern varies significantly with longitude and is not always present. Daytime vertical drifts near the magnetic equator are largest after sunrise, with smaller average velocities after noon. Little or no pre-reversal enhancement in the vertical drift near sunset is observed, attributable to the solar minimum conditions creating a much reduced neutral dynamo at the satellite altitude. The nighttime ionosphere is characterized by larger amplitude, structured electric fields, even where the plasma density appears nearly quiescent. Data from successive orbits reveal that the vertical drifts and plasma density are both clearly organized with longitude. The spread-F density depletions and corresponding electric fields that have been detected thus far have displayed a preponderance to appear between midnight and dawn. Associated with the narrow plasma depletions that are detected are broad spectra of electric field and plasma density irregularities for which a full vector set of measurements is available for detailed study. Finally, the data set includes a wide range of ELF/VLF/HF oscillations corresponding to a variety of plasma waves, in particular banded ELF hiss, whistlers, and lower hybrid wave turbulence triggered by lightning-induced sferics. The VEFI data represents a new set of measurements that are germane to numerous fundamental aspects of the electrodynamics and irregularities inherent to the Earth's low latitude ionosphere.

Representation of Complex Spectra in Auditory Cortex

DTIC Science & Technology

1997-01-01

predict the response to any broadband dynamic sound. Fourier Transform Inverse Transform ∫ [.] exp(±2πjΩx±2πjwt) 2 1 2 / 1 1 a 2 1 2 / 1 1 a...Systems Research University of Maryland Spectro-Temporal Transform Ω wx = log f t w = “ripple velocity” Ω = “ripple frequency” Fourier Transform Inverse ... Transform ∫ [.] exp(±2πjΩx±2πjwt) Real functions in the spectro-temporal domain give rise to complex conjugate symmetric functions in the Fourier

MICROBIAL DEGRADATION OF SEVEN AMIDES BY SUSPENDED BACTERIAL POPULATIONS

EPA Science Inventory

Microbial transformation rate constants were determined for seven amides in natural pond water. A second-order mathematical rate expression served as the model for describing the microbial transformation. Also investigated was the relationship between the infrared spectra and the...

Estimation of wood density and chemical composition by means of diffuse reflectance mid-infrared Fourier transform (DRIFT-MIR) spectroscopy.

PubMed

Nuopponen, Mari H; Birch, Gillian M; Sykes, Rob J; Lee, Steve J; Stewart, Derek

2006-01-11

Sitka spruce (Picea sitchensis) samples (491) from 50 different clones as well as 24 different tropical hardwoods and 20 Scots pine (Pinus sylvestris) samples were used to construct diffuse reflectance mid-infrared Fourier transform (DRIFT-MIR) based partial least squares (PLS) calibrations on lignin, cellulose, and wood resin contents and densities. Calibrations for density, lignin, and cellulose were established for all wood species combined into one data set as well as for the separate Sitka spruce data set. Relationships between wood resin and MIR data were constructed for the Sitka spruce data set as well as the combined Scots pine and Sitka spruce data sets. Calibrations containing only five wavenumbers instead of spectral ranges 4000-2800 and 1800-700 cm(-1) were also established. In addition, chemical factors contributing to wood density were studied. Chemical composition and density assessed from DRIFT-MIR calibrations had R2 and Q2 values in the ranges of 0.6-0.9 and 0.6-0.8, respectively. The PLS models gave residual mean squares error of prediction (RMSEP) values of 1.6-1.9, 2.8-3.7, and 0.4 for lignin, cellulose, and wood resin contents, respectively. Density test sets had RMSEP values ranging from 50 to 56. Reduced amount of wavenumbers can be utilized to predict the chemical composition and density of a wood, which should allow measurements of these properties using a hand-held device. MIR spectral data indicated that low-density samples had somewhat higher lignin contents than high-density samples. Correspondingly, high-density samples contained slightly more polysaccharides than low-density samples. This observation was consistent with the wet chemical data.

Potential of dynamically harmonized Fourier transform ion cyclotron resonance cell for high-throughput metabolomics fingerprinting: control of data quality.

PubMed

Habchi, Baninia; Alves, Sandra; Jouan-Rimbaud Bouveresse, Delphine; Appenzeller, Brice; Paris, Alain; Rutledge, Douglas N; Rathahao-Paris, Estelle

2018-01-01

Due to the presence of pollutants in the environment and food, the assessment of human exposure is required. This necessitates high-throughput approaches enabling large-scale analysis and, as a consequence, the use of high-performance analytical instruments to obtain highly informative metabolomic profiles. In this study, direct introduction mass spectrometry (DIMS) was performed using a Fourier transform ion cyclotron resonance (FT-ICR) instrument equipped with a dynamically harmonized cell. Data quality was evaluated based on mass resolving power (RP), mass measurement accuracy, and ion intensity drifts from the repeated injections of quality control sample (QC) along the analytical process. The large DIMS data size entails the use of bioinformatic tools for the automatic selection of common ions found in all QC injections and for robustness assessment and correction of eventual technical drifts. RP values greater than 10 6 and mass measurement accuracy of lower than 1 ppm were obtained using broadband mode resulting in the detection of isotopic fine structure. Hence, a very accurate relative isotopic mass defect (RΔm) value was calculated. This reduces significantly the number of elemental composition (EC) candidates and greatly improves compound annotation. A very satisfactory estimate of repeatability of both peak intensity and mass measurement was demonstrated. Although, a non negligible ion intensity drift was observed for negative ion mode data, a normalization procedure was easily applied to correct this phenomenon. This study illustrates the performance and robustness of the dynamically harmonized FT-ICR cell to perform large-scale high-throughput metabolomic analyses in routine conditions. Graphical abstract Analytical performance of FT-ICR instrument equipped with a dynamically harmonized cell.

Assessment of cyanide contamination in soils with a handheld mid-infrared spectrometer.

PubMed

Soriano-Disla, José M; Janik, Leslie J; McLaughlin, Michael J

2018-02-01

We examined the feasibility of using handheld mid-infrared (MIR) Fourier-Transform infrared (FT-IR) instrumentation for detecting and analysing cyanide (CN) contamination in field contaminated soils. Cyanide spiking experiments were first carried out, in the laboratory, to test the sensitivity of infrared Fourier transform (DRIFT) spectrometry to ferro- and ferricyanide compounds across a range of reference soils and minerals. Both benchtop and handheld diffuse reflectance infrared spectrometers were tested. Excellent results were obtained for the reference soils and minerals, with the MIR outperforming the near-infrared (NIR) range. Spectral peaks characteristic of the -C≡N group were observed near 2062 and 2118cm -1 in the MIR region for the ferro- and ferricyanide compounds spiked into soils/minerals, respectively. In the NIR region such peaks were observed near 4134 and 4220cm -1 . Cyanide-contaminated samples were then collected in the field and analyzed with the two spectrometers to further test the applicability of the DRIFT technique for soils containing aged CN residues. The prediction of total CN in dry and ground contaminated soils using the handheld MIR instrument resulted in a coefficient of determination (R 2 ) of 0.88-0.98 and root mean square error of the cross-validation (RMSE) of 21-49mgkg -1 for a CN range of 0-611mgkg -1 . A major peak was observed in the MIR at about 2092cm -1 which was attributed to "Prussian Blue" (Fe 4 [Fe(CN) 6 ] 3 ·xH 2 O). These results demonstrate the potential of handheld DRIFT instrumentation as a promising alternative to the standard laboratory method to predict CN concentrations in contaminated field soils. Crown Copyright © 2017. Published by Elsevier B.V. All rights reserved.

Kinetics of lisinopril intramolecular cyclization in solid phase monitored by Fourier transform infrared microscopy.

PubMed

Widjaja, Effendi; Tan, Wei Jian

2008-08-01

The solid-state intramolecular cyclization of lisinopril to diketopiperazine was investigated by in situ Fourier transform infrared (FT-IR) microscopy. Using a controllable heating cell, the isothermal transformation was monitored in situ at 147.5, 150, 152.5, 155, and 157.5 degrees C. The collected time-dependent FT-IR spectra at each isothermal temperature were preprocessed and analyzed using a multivariate chemometric approach. The pure component spectra of the observable component (lisinopril and diketopiperazine) were resolved and their time-dependent relative contributions were also determined. Model-free and various model fitting methods were implemented in the kinetic analysis to estimate the activation energy of the intramolecular cyclization reaction. Arrhenius plots indicate that the activation energy is circa 327 kJ/mol.

Crystallization of ikaite and its pseudomorphic transformation into calcite: Raman spectroscopy evidence

NASA Astrophysics Data System (ADS)

Sánchez-Pastor, N.; Oehlerich, Markus; Astilleros, José Manuel; Kaliwoda, Melanie; Mayr, Christoph C.; Fernández-Díaz, Lurdes; Schmahl, Wolfgang W.

2016-02-01

Ikaite (CaCO3·6H2O) is a metastable phase that crystallizes in nature from alkaline waters with high phosphate concentrations at temperatures close to 0 °C. This mineral transforms into anhydrous calcium carbonate polymorphs when temperatures rise or when exposed to atmospheric conditions. During the transformation in some cases the shape of the original ikaite crystal is preserved as a pseudomorph. Pseudomorphs after ikaite are considered as a valuable paleoclimatic indicator. In this work we conducted ikaite crystal growth experiments at near-freezing temperatures using the single diffusion silica gel technique, prepared with a natural aqueous solution from the polymictic lake Laguna Potrok Aike (51°57‧S, 70°23‧W) in Patagonia, Argentina. The ikaite crystals were recovered from the gels and the transformation reactions were monitored by in situ Raman spectroscopy at two different temperatures. The first spectra collected showed the characteristic features of ikaite. In successive spectra new bands at 1072, 1081 and 1086 cm-1 and changes in the intensity of bands corresponding to the OH modes were observed. These changes in the Raman spectra were interpreted as corresponding to intermediate stages of the transformation of ikaite into calcite and/or vaterite. After a few hours, the characteristics of the Raman spectrum were consistent with those of calcite. While ikaite directly transforms into calcite at 10 °C in contact with air, at 20 °C this transformation involves the formation of intermediate, metastable vaterite. During the whole process the external shape of ikaite crystals was preserved. Therefore, this transformation showed the typical characteristics of a pseudomorphic mineral replacement, involving the generation of a large amount of porosity to account for the large difference in molar volumes between ikaite and calcite. A mechanism involving the coupled dissolution of ikaite and crystallization of calcite/vaterite is proposed for this replacement.

Energetic particles at venus: galileo results.

PubMed

Williams, D J; McEntire, R W; Krimigis, S M; Roelof, E C; Jaskulek, S; Tossman, B; Wilken, B; Stüdemann, W; Armstrong, T P; Fritz, T A; Lanzerotti, L J; Roederer, J G

1991-09-27

At Venus the Energetic Particles Detector (EPD) on the Galileo spacecraft measured the differential energy spectra and angular distributions of ions >22 kiloelectron volts (keV) and electrons > 15 keV in energy. The only time particles were observed by EPD was in a series of episodic events [0546 to 0638 universal time (UT)] near closest approach (0559:03 UT). Angular distributions were highly anisotropic, ordered by the magnetic field, and showed ions arriving from the hemisphere containing Venus and its bow shock. The spectra showed a power law form with intensities observed into the 120- to 280-keV range. Comparisons with model bow shock calculations show that these energetic ions are associated with the venusian foreshock-bow shock region. Shock-drift acceleration in the venusian bow shock seems the most likely process responsible for the observed ions.

Long-term changes in the statistical distribution of Dobson total ozone in selected Northern Hemisphere geographical regions

NASA Technical Reports Server (NTRS)

Krzyscin, Janusz W.

1994-01-01

The daily averages of total column amount of ozone taken in the period 1964-1988 at a network of 24 Dobson stations have been analyzed. Year-round data as well as summer data (May - Aug.) and winter data (Dec. - March) have been examined in the following regions: latitude bands (30 deg N - 39 deg N, 40 deg N - 52 deg N, 30 deg N - 60 deg N), North America, Europe, and Japan. To find year-to-year changes in the shape of the annual statistical distribution of total ozone (ASDTO) for these regions, we analyze trends in the following statistic characteristics of ASDTO: mean, standard deviation, median, and 10 and 90 percentiles. Time series of the statistical characteristics for the selected regions have been combined by averaging the individual stations values of these characteristics. The trends have been calculated by the multiple regression model adjusted for: the 11-year solar cycle, the Southern Oscillations effects, and for serial correlations. We have found that: a) in all regions (excluding Japan, North America), the shape of ASDTO has been drifting towards low ozone values. The drift seems to be not accompanied with a transformation in the shape of ASDTO. The drift speed (the rate of decrease in the annual means of total ozone) is of order 1-3 percent per decade (in the period 1970-1988). b) In Japan, the interannual changes in the shape of ASDTO have not been revealed. c) In North America, the drift of the year-round ASDTO (the year-round ASDTO comprises all the daily means of total ozone in a given year) has been accompanied with a transformation in the shape. The shape of the year round ASDTO becomes narrower. d) In all regions, except Japan and the band 30 deg - 39 deg N, the winter ASDTO (the winter ASDTO comprises the data taken in the period December in a given year through March next year) moves faster towards low ozone values than the summer ASDTO (the summer ASDTO comprises the data taken in the period May through August in a given year).

Effects of drift gas on collision cross sections of a protein standard in linear drift tube and traveling wave ion mobility mass spectrometry.

PubMed

Jurneczko, Ewa; Kalapothakis, Jason; Campuzano, Iain D G; Morris, Michael; Barran, Perdita E

2012-10-16

There has been a significant increase in the use of ion mobility mass spectrometry (IM-MS) to investigate conformations of proteins and protein complexes following electrospray ionization. Investigations which employ traveling wave ion mobility mass spectrometry (TW IM-MS) instrumentation rely on the use of calibrants to convert the arrival times of ions to collision cross sections (CCS) providing "hard numbers" of use to structural biology. It is common to use nitrogen as the buffer gas in TW IM-MS instruments and to calibrate by extrapolating from CCS measured in helium via drift tube (DT) IM-MS. In this work, both DT and TW IM-MS instruments are used to investigate the effects of different drift gases (helium, neon, nitrogen, and argon) on the transport of multiply charged ions of the protein myoglobin, frequently used as a standard in TW IM-MS studies. Irrespective of the drift gas used, recorded mass spectra are found to be highly similar. In contrast, the recorded arrival time distributions and the derived CCS differ greatly. At low charge states (7 ≤ z ≤ 11) where the protein is compact, the CCS scale with the polarizability of the gas; this is also the case for higher charge states (12 ≤ z ≤ 22) where the protein is more unfolded for the heavy gases (neon, argon, and nitrogen) but not the case for helium. This is here interpreted as a different conformational landscape being sampled by the lighter gas and potentially attributable to increased field heating by helium. Under nanoelectrospray ionization (nESI) conditions, where myoglobin is sprayed from an aqueous solution buffered to pH 6.8 with 20 mM ammonium acetate, in the DT IM-MS instrument, each buffer gas can yield a different arrival time distribution (ATD) for any given charge state.

Fourier transform vibrational circular dichroism of small pharmaceutical molecules

NASA Astrophysics Data System (ADS)

Long, Fujin; Freedman, Teresa B.; Nafie, Laurence A.

1998-06-01

Fourier transform vibrational circular dichroism (FT-VCD) spectra of the small pharmaceutical molecules propanolol, ibuprofen and naproxen have been measured in the hydrogen stretching and mid-infrared regions to obtain information on solution conformation and to identify markers for absolute configuration determination. Ab initio molecular orbital calculations of low energy conformations, vibrational frequencies and VCD intensities for fragments of the drugs were utilized in interpreting the spectra. Features characteristic of five conformers of propranolol were identified. The weak positive CH stretching VCD signal in ibuprofen and naproxen is characteristic of the S-configuration of the chiral center common to these two analgesics.

Prepreg cure monitoring using diffuse reflectance-FTIR. [Fourier Transform Infrared Technique

NASA Technical Reports Server (NTRS)

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

1984-01-01

An in situ diffuse reflectance-Fourier transform infrared technique was developed to determine infrared spectra of graphite fiber prepregs as they were being cured. A bismaleimide, an epoxy, and addition polyimide matrix resin prepregs were studied. An experimental polyimide adhesive was also examined. Samples were positioned on a small heater at the focal point of diffuse reflectance optics and programmed at 15 F/min while FTIR spectra were being scanned, averaged, and stored. An analysis of the resulting spectra provided basic insights into changes in matrix resin molecular structure which accompanied reactions such as imidization and crosslinking. An endo-exothermal isomerization involving reactive end-caps was confirmed for the addition polyimide prepregs. The results of this study contribute to a fundamental understanding of the processing of composites and adhesives. Such understanding will promote the development of more efficient cure cycles.

Improving the accuracy and efficiency of time-resolved electronic spectra calculations: cellular dephasing representation with a prefactor.

PubMed

Zambrano, Eduardo; Šulc, Miroslav; Vaníček, Jiří

2013-08-07

Time-resolved electronic spectra can be obtained as the Fourier transform of a special type of time correlation function known as fidelity amplitude, which, in turn, can be evaluated approximately and efficiently with the dephasing representation. Here we improve both the accuracy of this approximation-with an amplitude correction derived from the phase-space propagator-and its efficiency-with an improved cellular scheme employing inverse Weierstrass transform and optimal scaling of the cell size. We demonstrate the advantages of the new methodology by computing dispersed time-resolved stimulated emission spectra in the harmonic potential, pyrazine, and the NCO molecule. In contrast, we show that in strongly chaotic systems such as the quartic oscillator the original dephasing representation is more appropriate than either the cellular or prefactor-corrected methods.

[Using 2-DCOS to identify the molecular spectrum peaks for the isomer in the multi-component mixture gases Fourier transform infrared analysis].

PubMed

Zhao, An-Xin; Tang, Xiao-Jun; Zhang, Zhong-Hua; Liu, Jun-Hua

2014-10-01

The generalized two-dimensional correlation spectroscopy and Fourier transform infrared were used to identify hydrocarbon isomers in the mixed gases for absorption spectra resolution enhancement. The Fourier transform infrared spectrum of n-butane and iso-butane and the two-dimensional correlation infrared spectrum of concentration perturbation were used for analysis as an example. The all band and the main absorption peak wavelengths of Fourier transform infrared spectrum for single component gas showed that the spectra are similar, and if they were mixed together, absorption peaks overlap and peak is difficult to identify. The synchronous and asynchronous spectrum of two-dimensional correlation spectrum can clearly identify the iso-butane and normal butane and their respective characteristic absorption peak intensity. Iso-butane has strong absorption characteristics spectrum lines at 2,893, 2,954 and 2,893 cm(-1), and n-butane at 2,895 and 2,965 cm(-1). The analysis result in this paper preliminary verified that the two-dimensional infrared correlation spectroscopy can be used for resolution enhancement in Fourier transform infrared spectrum quantitative analysis.

Solid-state evaluation and polymorphic quantification of venlafaxine hydrochloride raw materials using the Rietveld method.

PubMed

Bernardi, Larissa S; Ferreira, Fábio F; Cuffini, Silvia L; Campos, Carlos E M; Monti, Gustavo A; Kuminek, Gislaine; Oliveira, Paulo R; Cardoso, Simone G

2013-12-15

Venlafaxine hydrochloride (VEN) is an antidepressant drug widely used for the treatment of depression. The purpose of this study was to carry out the preparation and solid state characterization of the pure polymorphs (Forms 1 and 2) and the polymorphic identification and quantification of four commercially-available VEN raw materials. These two polymorphic forms were obtained from different crystallization methods and characterized by X-ray Powder Diffraction (XRPD), Diffuse Reflectance Infrared Fourier Transform (DRIFT), Raman Spectroscopy (RS), liquid and solid state Nuclear Magnetic Resonance (NMR and ssNMR) spectroscopies, Differential Scanning Calorimetry (DSC), and Scanning Electron Microscopy (SEM) techniques. The main differences were observed by DSC and XRPD and the latter was chosen as the standard technique for the identification and quantification studies in combination with the Rietveld method for the commercial raw materials (VEN1-VEN4) acquired from different manufacturers. Additionally Form 1 and Form 2 can be clearly distinguished from their (13)C ssNMR spectra. Through the analysis, it was possible to conclude that VEN1 and VEN2 were composed only of Form 1, while VEN3 and VEN4 were a mixture of Forms 1 and 2. Additionally, the Rietveld refinement was successfully applied to quantify the polymorphic ratio for VEN3 and VEN4. Copyright © 2013 Elsevier B.V. All rights reserved.

Brillouin Scattering of Picosecond Laser Pulses in Preformed, Short-Scale-Length Plasmas

NASA Astrophysics Data System (ADS)

Gaeris, A. C.; Fisher, Y.; Delettrez, J. A.; Meyerhofer, D. D.

1996-11-01

Brillouin scattering (BS) has been studied in short-scale-length, preformed plasmas. The backscattered and specularly reflected light resulting from the interaction of high-power picosecond pulses with preformed silicon plasmas has been measured. A first laser pulse forms a short-scale-length plasma -- without significant BS -- while a second delayed pulse interacts with an expanded, drifting underdense region of the plasma with density scale length (0 <= Ln <= 600 λ _L). The pulses are generated at λ L = 1054 nm, with intensities up to 10^16 W/cm^2. The backscattered light spectra, threshold intensities, and enhanced reflectivities have been determined for different plasma-density scale lengths and are compared to Liu, Rosenbluth, and White's(C. S. Liu, M. N. Rosenbluth, and R. B. White, Phys. Fluids 17, 1211 (1974).) WKB treatment of stimulated Brillouin scattering in inhomogeneous drifting plasmas. This work was supported by the U.S. Department of Energy Office of Inertial Confinement Fusion under Cooperative Agreement No. DE-FC03-92SF19460.

Fluctuation dynamics in reconnecting current sheets

NASA Astrophysics Data System (ADS)

von Stechow, Adrian; Grulke, Olaf; Ji, Hantao; Yamada, Masaaki; Klinger, Thomas

2015-11-01

During magnetic reconnection, a highly localized current sheet forms at the boundary between opposed magnetic fields. Its steep perpendicular gradients and fast parallel drifts can give rise to a range of instabilities which can contribute to the overall reconnection dynamics. In two complementary laboratory reconnection experiments, MRX (PPPL, Princeton) and VINETA.II (IPP, Greifswald, Germany), magnetic fluctuations are observed within the current sheet. Despite the large differences in geometries (toroidal vs. linear), plasma parameters (high vs. low beta) and magnetic configuration (low vs. high magnetic guide field), similar broadband fluctuation characteristics are observed in both experiments. These are identified as Whistler-like fluctuations in the lower hybrid frequency range that propagate along the current sheet in the electron drift direction. They are intrinsic to the localized current sheet and largely independent of the slower reconnection dynamics. This contribution characterizes these magnetic fluctuations within the wide parameter range accessible by both experiments. Specifically, the fluctuation spectra and wave dispersion are characterized with respect to the magnetic topology and plasma parameters of the reconnecting current sheet.

Semi-classical analysis and pseudo-spectra

NASA Astrophysics Data System (ADS)

Davies, E. B.

We prove an approximate spectral theorem for non-self-adjoint operators and investigate its applications to second-order differential operators in the semi-classical limit. This leads to the construction of a twisted FBI transform. We also investigate the connections between pseudo-spectra and boundary conditions in the semi-classical limit.

Acoustic Analysis of Chinese Fricatives and Affricates.

ERIC Educational Resources Information Center

Svantesson, Jan-Olof

1986-01-01

Develops a method of analyzing and describing the acoustic properties of fricatives, which consists of making frequency spectra using the Fast Fourier Transform and then analyzing the spectra in terms of critical bands. The six fricatives of Chinese are analyzed by this method, and comparison with other languages is made. (SED)

Classification of different kinds of pesticide residues on lettuce based on fluorescence spectra and WT-BCC-SVM algorithm

NASA Astrophysics Data System (ADS)

Zhou, Xin; Jun, Sun; Zhang, Bing; Jun, Wu

2017-07-01

In order to improve the reliability of the spectrum feature extracted by wavelet transform, a method combining wavelet transform (WT) with bacterial colony chemotaxis algorithm and support vector machine (BCC-SVM) algorithm (WT-BCC-SVM) was proposed in this paper. Besides, we aimed to identify different kinds of pesticide residues on lettuce leaves in a novel and rapid non-destructive way by using fluorescence spectra technology. The fluorescence spectral data of 150 lettuce leaf samples of five different kinds of pesticide residues on the surface of lettuce were obtained using Cary Eclipse fluorescence spectrometer. Standard normalized variable detrending (SNV detrending), Savitzky-Golay coupled with Standard normalized variable detrending (SG-SNV detrending) were used to preprocess the raw spectra, respectively. Bacterial colony chemotaxis combined with support vector machine (BCC-SVM) and support vector machine (SVM) classification models were established based on full spectra (FS) and wavelet transform characteristics (WTC), respectively. Moreover, WTC were selected by WT. The results showed that the accuracy of training set, calibration set and the prediction set of the best optimal classification model (SG-SNV detrending-WT-BCC-SVM) were 100%, 98% and 93.33%, respectively. In addition, the results indicated that it was feasible to use WT-BCC-SVM to establish diagnostic model of different kinds of pesticide residues on lettuce leaves.

A fast discrete S-transform for biomedical signal processing.

PubMed

Brown, Robert A; Frayne, Richard

2008-01-01

Determining the frequency content of a signal is a basic operation in signal and image processing. The S-transform provides both the true frequency and globally referenced phase measurements characteristic of the Fourier transform and also generates local spectra, as does the wavelet transform. Due to this combination, the S-transform has been successfully demonstrated in a variety of biomedical signal and image processing tasks. However, the computational demands of the S-transform have limited its application in medicine to this point in time. This abstract introduces the fast S-transform, a more efficient discrete implementation of the classic S-transform with dramatically reduced computational requirements.

Task 1.5 Genomic Shift and Drift Trends of Emerging Pathogens

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

Borucki, M

2010-01-05

The Lawrence Livermore National Laboratory (LLNL) Bioinformatics group has recently taken on a role in DTRA's Transformation Medical Technologies Initiative (TMTI). The high-level goal of TMTI is to accelerate the development of broad-spectrum countermeasures. To achieve those goals, TMTI has a near term need to conduct analyses of genomic shift and drift trends of emerging pathogens, with a focused eye on select agent pathogens, as well as antibiotic and virulence markers. Most emerging human pathogens are zoonotic viruses with a genome composed of RNA. The high mutation rate of the replication enzymes of RNA viruses contributes to sequence drift andmore » provides one mechanism for these viruses to adapt to diverse hosts (interspecies transmission events) and cause new human and zoonotic diseases. Additionally, new viral pathogens frequently emerge due to genetic shift (recombination and segment reassortment) which allows for dramatic genotypic and phenotypic changes to occur rapidly. Bacterial pathogens also evolve via genetic drift and shift, although sequence drift generally occurs at a much slower rate for bacteria as compared to RNA viruses. However, genetic shift such as lateral gene transfer and inter- and intragenomic recombination enables bacteria to rapidly acquire new mechanisms of survival and antibiotic resistance. New technologies such as rapid whole genome sequencing of bacterial genomes, ultra-deep sequencing of RNA virus populations, metagenomic studies of environments rich in antibiotic resistance genes, and the use of microarrays for the detection and characterization of emerging pathogens provide mechanisms to address the challenges posed by the rapid emergence of pathogens. Bioinformatic algorithms that enable efficient analysis of the massive amounts of data generated by these technologies as well computational modeling of protein structures and evolutionary processes need to be developed to allow the technology to fulfill its potential.« less

Identifying microbially mediated transformations of DOC across season and tide from simultaneous changes in whole community gene expression and in mass spectra generated by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FTICR-MS)

NASA Astrophysics Data System (ADS)

Ballantyne, F.; Medeiros, P. M.; Moran, M. A.; Song, C.; Whitman, W. B.; Washington, B.; Yu, M.; Lee, J.

2017-12-01

Despite the advent of methods enabling high resolution characterization of metabolic activity and of organic matter, linking microbial metabolism to organic matter transformations remains a challenge. By sequencing metatranscriptomes and using Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FTICR-MS) to characterize organic matter (OM) at the beginning and at the end of incubations of estuarine water across tide and season, we sought to link observed a changes in OM composition to microbial metabolism. We used linear models and K means clustering to identify clusters of genes that responded coherently across season, which accounted for most of the variability in gene expression, over tidal regime, which explained the majority of the remaining variation, and over time during the 24 hour incubations. We used an approach from the field of signal processing, that to our knowledge has not been used to analyze FTICR-MS data, to identify formulae of compounds that changed in concentration during the incubations. This approach, based on the discrete wavelet transform (DWT), allowed us to overcome some of the challenges associated with analyzing FTICR-MS data: variable ionization of organic compounds, signal suppression by high concentration compounds, and uncertainty about how to normalize changes across spectra. We were able to link clusters of metabolic and transporter genes to changes in OM composition, and uniquely identify genes based on their cross correlation with changes in FTICR mass spectra. Our approach for analyzing FTICR- MS data enables more robust inference about OM transformations, and linking high resolution changes in gene expression and in OM data during incubations represents an important step toward formulating models of microbial metabolism relevant for predicting biogeochemically relevant C fluxes.

Physical reasons of emission transformation in infrared CdSeTe/ZnS quantum dots at bioconjugation

NASA Astrophysics Data System (ADS)

Torchynska, T. V.

2015-04-01

The core/shell CdSeTe/ZnS quantum dots (QDs) with emission at 780-800 nm (1.55-1.60 eV) have been studied by means of photoluminescence (PL) and Raman scattering methods in the nonconjugated state and after conjugation to different antibodies (Ab): (i) mouse monoclonal [8C9] human papilloma virus Ab, anti-HPV 16-E7 Ab, (ii) mouse monoclonal [C1P5] human papilloma virus HPV16 E6+HPV18 E6 Ab, and (iii) pseudo rabies virus (PRV) Ab. The transformations of PL and Raman scattering spectra of QDs, stimulated by conjugated antibodies, have been revealed and discussed. The energy band diagram of core/shell CdSeTe/ZnS QDs has been designed that helps to analyze the PL spectra and their transformations at the bioconjugation. It is shown that the core in CdSeTe/ZnS QDs is complex and including the type II quantum well. The last fact permits to explain the nature of infrared (IR) optical transitions (1.55-1.60 eV) and the high energy PL band (1.88-1.94 eV) in the nonconjugated and bioconjugated QDs. A set of physical reasons has been analyzed with the aim to explain the transformation of PL spectra in bioconjugated QDs. Finally it is shown that two factors are responsible for the PL spectrum transformation at bioconjugation to charged antibodies: (i) the change of energy band profile in QDs and (ii) the shift of QD energy levels in the strong quantum confinement case. The effect of PL spectrum transformation is useful for the study of QD bioconjugation to specific antibodies and can be a powerful technique for early medical diagnostics.

Digital simulation of an arbitrary stationary stochastic process by spectral representation.

PubMed

Yura, Harold T; Hanson, Steen G

2011-04-01

In this paper we present a straightforward, efficient, and computationally fast method for creating a large number of discrete samples with an arbitrary given probability density function and a specified spectral content. The method relies on initially transforming a white noise sample set of random Gaussian distributed numbers into a corresponding set with the desired spectral distribution, after which this colored Gaussian probability distribution is transformed via an inverse transform into the desired probability distribution. In contrast to previous work, where the analyses were limited to auto regressive and or iterative techniques to obtain satisfactory results, we find that a single application of the inverse transform method yields satisfactory results for a wide class of arbitrary probability distributions. Although a single application of the inverse transform technique does not conserve the power spectra exactly, it yields highly accurate numerical results for a wide range of probability distributions and target power spectra that are sufficient for system simulation purposes and can thus be regarded as an accurate engineering approximation, which can be used for wide range of practical applications. A sufficiency condition is presented regarding the range of parameter values where a single application of the inverse transform method yields satisfactory agreement between the simulated and target power spectra, and a series of examples relevant for the optics community are presented and discussed. Outside this parameter range the agreement gracefully degrades but does not distort in shape. Although we demonstrate the method here focusing on stationary random processes, we see no reason why the method could not be extended to simulate non-stationary random processes. © 2011 Optical Society of America

Canopy reflectance related to marsh dieback onset and progression in Coastal Louisiana

USGS Publications Warehouse

Ramsey, Elijah W.; Rangoonwala, A.

2006-01-01

In this study, we extended previous work linking leaf spectral changes, dieback onset, and progression of Spartina alterniflora marshes to changes in site-specific canopy reflectance spectra. First, we obtained canopy reflectance spectra (approximately 20 m ground resolution) from the marsh sites occupied during the leaf spectral analyses and from additional sites exhibiting visual signs of dieback. Subsequently, the canopy spectra were analyzed at two spectral scales: the first scale corresponded to whole-spectra sensors, such as the NASA Earth Observing-1 (EO-1) Hyperion, and the second scale corresponded to broadband spectral sensors, such as the EO-1 Advanced Land Imager and the Landsat Enhanced Thematic Mapper. In the whole-spectra analysis, spectral indicators were generated from the whole canopy spectra (about 400 nm to 1,000 nm) by extracting typical dead and healthy marsh spectra, and subsequently using them to determine the percent composition of all canopy reflectance spectra. Percent compositions were then used to classify canopy spectra at each field site into groups exhibiting similar levels of dieback progression ranging from relatively healthy to completely dead. In the broadband reflectance analysis, blue, green, red, red-edge, and near infrared (NIR) spectral bands and NIR/green and NIR/red transforms were extracted from the canopy spectra. Spectral band and band transform indicators of marsh dieback and progression were generated by relating them to marsh status indicators derived from classifications of the 35 mm slides collected at the same time as the canopy reflectance recordings. The whole spectra and broadband spectral indicators were both able to distinguish (a) healthy marsh, (b) live marsh impacted by dieback, and (c) dead marsh, and they both provided some discrimination of dieback progression. Whole-spectra resolution sensors like the EO-1 Hyperion, however, offered an enhanced ability to categorize dieback progression. ?? 2006 American Society for Photogrammetry and Remote Sensing.

Vibrational spectroscopic study of pH dependent solvation at a Ge(100)-water interface during an electrode potential triggered surface termination transition

NASA Astrophysics Data System (ADS)

Niu, Fang; Rabe, Martin; Nayak, Simantini; Erbe, Andreas

2018-06-01

The charge-dependent structure of interfacial water at the n-Ge(100)-aqueous perchlorate interface was studied by controlling the electrode potential. Specifically, a joint attenuated total reflection infrared spectroscopy and electrochemical experiment was used in 0.1M NaClO4 at pH ≈ 1-10. The germanium surface transformation to an H-terminated surface followed the thermodynamic Nernstian pH dependence and was observed throughout the entire pH range. A singular value decomposition-based spectra deconvolution technique coupled to a sigmoidal transition model for the potential dependence of the main components in the spectra shows the surface transformation to be a two-stage process. The first stage was observed together with the first appearance of Ge-H stretching modes in the spectra and is attributed to the formation of a mixed surface termination. This transition was reversible. The second stage occurs at potentials ≈0.1-0.3 V negative of the first one, shows a hysteresis in potential, and is attributed to the formation of a surface with maximum Ge-H coverage. During the surface transformation, the surface becomes hydrophobic, and an effective desolvation layer, a "hydrophobic gap," developed with a thickness ≈1-3 Å. The largest thickness was observed near neutral pH. Interfacial water IR spectra show a loss of strongly hydrogen-bound water molecules compared to bulk water after the surface transformation, and the appearance of "free," non-hydrogen bound OH groups, throughout the entire pH range. Near neutral pH at negative electrode potentials, large changes at wavenumbers below 1000 cm-1 were observed. Librational modes of water contribute to the observed changes, indicating large changes in the water structure.

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 ...

Wavelet transformation to determine impedance spectra of lithium-ion rechargeable battery

NASA Astrophysics Data System (ADS)

Hoshi, Yoshinao; Yakabe, Natsuki; Isobe, Koichiro; Saito, Toshiki; Shitanda, Isao; Itagaki, Masayuki

2016-05-01

A new analytical method is proposed to determine the electrochemical impedance of lithium-ion rechargeable batteries (LIRB) from time domain data by wavelet transformation (WT). The WT is a waveform analysis method that can transform data in the time domain to the frequency domain while retaining time information. In this transformation, the frequency domain data are obtained by the convolution integral of a mother wavelet and original time domain data. A complex Morlet mother wavelet (CMMW) is used to obtain the complex number data in the frequency domain. The CMMW is expressed by combining a Gaussian function and sinusoidal term. The theory to select a set of suitable conditions for variables and constants related to the CMMW, i.e., band, scale, and time parameters, is established by determining impedance spectra from wavelet coefficients using input voltage to the equivalent circuit and the output current. The impedance spectrum of LIRB determined by WT agrees well with that measured using a frequency response analyzer.

Matrix form for the instrument line shape of Fourier-transform spectrometers yielding a fast integration algorithm to theoretical spectra.

PubMed

Desbiens, Raphaël; Tremblay, Pierre; Genest, Jérôme; Bouchard, Jean-Pierre

2006-01-20

The instrument line shape (ILS) of a Fourier-transform spectrometer is expressed in a matrix form. For all line shape effects that scale with wavenumber, the ILS matrix is shown to be transposed in the spectral and interferogram domains. The novel representation of the ILS matrix in the interferogram domain yields an insightful physical interpretation of the underlying process producing self-apodization. Working in the interferogram domain circumvents the problem of taking into account the effects of finite optical path difference and permits a proper discretization of the equations. A fast algorithm in O(N log2 N), based on the fractional Fourier transform, is introduced that permits the application of a constant resolving power line shape to theoretical spectra or forward models. The ILS integration formalism is validated with experimental data.

Analysis of Biologic Samples for Morphine and Morphine-Related Compounds by Gas Chromatographic-Mass Spectrometric Methods

DTIC Science & Technology

1976-04-01

spectra are obtained for each peak detected in the CC effluent stream. In this mode of operation, the "total ion current" is usually used as a guide...correcting drift for both magnetic field and electrical field instruments. The peak setting is usually made to the 47 nearest 0.1 amu, and adjustments...su stances by charge transfer from nitric oxide ions (No ), however, the M14 ions are the base peak . This obser- vation by Jardine and Fenselau (44

Particle-in-cell simulation study of a lower-hybrid shock

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

Dieckmann, M. E.; Ynnerman, A.; Sarri, G.

2016-06-15

The expansion of a magnetized high-pressure plasma into a low-pressure ambient medium is examined with particle-in-cell simulations. The magnetic field points perpendicular to the plasma's expansion direction and binary collisions between particles are absent. The expanding plasma steepens into a quasi-electrostatic shock that is sustained by the lower-hybrid (LH) wave. The ambipolar electric field points in the expansion direction and it induces together with the background magnetic field a fast E cross B drift of electrons. The drifting electrons modify the background magnetic field, resulting in its pile-up by the LH shock. The magnetic pressure gradient force accelerates the ambientmore » ions ahead of the LH shock, reducing the relative velocity between the ambient plasma and the LH shock to about the phase speed of the shocked LH wave, transforming the LH shock into a nonlinear LH wave. The oscillations of the electrostatic potential have a larger amplitude and wavelength in the magnetized plasma than in an unmagnetized one with otherwise identical conditions. The energy loss to the drifting electrons leads to a noticeable slowdown of the LH shock compared to that in an unmagnetized plasma.« less

High-Precision Tests of Stochastic Thermodynamics in a Feedback Trap

NASA Astrophysics Data System (ADS)

Gavrilov, Momčilo; Jun, Yonggun; Bechhoefer, John

2015-03-01

Feedback traps can trap and manipulate small particles and molecules in solution. They have been applied to the measurement of physical and chemical properties of particles and to explore fundamental questions in the non-equilibrium statistical mechanics of small systems. Feedback traps allow one to choose an arbitrary virtual potential, do any time-dependent transformation of the potential, and measure various thermodynamic quantities such as stochastic work, heat, or entropy. In feedback-trap experiments, the dynamics of a trapped object is determined by the imposed potential but is also affected by drifts due to electrochemical reactions and by temperature variations in the electronic amplifier. Although such drifts are small for measurements on the order of seconds, they dominate on time scales of minutes or slower. In this talk, we present a recursive algorithm that allows real-time estimations of drifts and other particle properties. These estimates let us do a real-time calibration of the feedback trap. Having eliminated systematic errors, we were able to show that erasing a one-bit memory requires at least kT ln 2 of work, in accordance with Landauer's principle. This work was supported by NSERC (Canada).

Waves and instabilities in plasmas

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

Chen, L.

1987-01-01

The contents of this book are: Plasma as a Dielectric Medium; Nyquist Technique; Absolute and Convective Instabilities; Landau Damping and Phase Mixing; Particle Trapping and Breakdown of Linear Theory; Solution of Viasov Equation via Guilding-Center Transformation; Kinetic Theory of Magnetohydrodynamic Waves; Geometric Optics; Wave-Kinetic Equation; Cutoff and Resonance; Resonant Absorption; Mode Conversion; Gyrokinetic Equation; Drift Waves; Quasi-Linear Theory; Ponderomotive Force; Parametric Instabilities; Problem Sets for Homework, Midterm and Final Examinations.

Permanent magnet focused X-band photoinjector

DOEpatents

Yu, David U. L.; Rosenzweig, James

2002-09-10

A compact high energy photoelectron injector integrates the photocathode directly into a multicell linear accelerator with no drift space between the injection and the linac. High electron beam brightness is achieved by accelerating a tightly focused electron beam in an integrated, multi-cell, X-band rf linear accelerator (linac). The photoelectron linac employs a Plane-Wave-Transformer (PWT) design which provides strong cell-to-cell coupling, easing manufacturing tolerances and costs.

Methanol steam reforming over Ni-CeO 2 model and powder catalysts: Pathways to high stability and selectivity for H 2/CO 2 production

DOE PAGES

Liu, Zongyuan; Yao, Siyu; Johnston-Peck, Aaron; ...

2017-08-25

Here, nickel-ceria has been reported as a very good catalysts for the reforming of methane. Here, the methanol steam reforming reaction on both powder (Ni-CeO 2) and model (Ni-CeO 2-x(111)) catalysts was investigated. The active phase evolution and surface species transformation on powder catalysts were studied via in situ X-ray diffraction (XRD) and diffuse reflectance infrared transform spectroscopy (DRIFTS). Phase transitions of NiO → NiC → Ni and CeO 2 → CeO 2-x were observed during the reaction. The simultaneous production of H 2/CO 2 demonstrates that the active phase of the catalysts contains metallic Ni supported over partially reducedmore » ceria. The DRIFTS experiments indicate that a methoxy to formate transition is associated with the reduction of ceria whereas the formation of carbonate species results from the presence of metallic Ni. A study of the reaction of methanol with Ni-CeO 2-x(111) by X-ray photoelectron spectroscopy (XPS) points to the essential role of metal-support interactions in an oxygen transfer from ceria to Ni that contributes to the high selectivity of the catalysts.« less

Mid-space-independent deformable image registration.

PubMed

Aganj, Iman; Iglesias, Juan Eugenio; Reuter, Martin; Sabuncu, Mert Rory; Fischl, Bruce

2017-05-15

Aligning images in a mid-space is a common approach to ensuring that deformable image registration is symmetric - that it does not depend on the arbitrary ordering of the input images. The results are, however, generally dependent on the mathematical definition of the mid-space. In particular, the set of possible solutions is typically restricted by the constraints that are enforced on the transformations to prevent the mid-space from drifting too far from the native image spaces. The use of an implicit atlas has been proposed as an approach to mid-space image registration. In this work, we show that when the atlas is aligned to each image in the native image space, the data term of implicit-atlas-based deformable registration is inherently independent of the mid-space. In addition, we show that the regularization term can be reformulated independently of the mid-space as well. We derive a new symmetric cost function that only depends on the transformation morphing the images to each other, rather than to the atlas. This eliminates the need for anti-drift constraints, thereby expanding the space of allowable deformations. We provide an implementation scheme for the proposed framework, and validate it through diffeomorphic registration experiments on brain magnetic resonance images. Copyright © 2017 Elsevier Inc. All rights reserved.

Mid-Space-Independent Deformable Image Registration

PubMed Central

Aganj, Iman; Iglesias, Juan Eugenio; Reuter, Martin; Sabuncu, Mert Rory; Fischl, Bruce

2017-01-01

Aligning images in a mid-space is a common approach to ensuring that deformable image registration is symmetric – that it does not depend on the arbitrary ordering of the input images. The results are, however, generally dependent on the mathematical definition of the mid-space. In particular, the set of possible solutions is typically restricted by the constraints that are enforced on the transformations to prevent the mid-space from drifting too far from the native image spaces. The use of an implicit atlas has been proposed as an approach to mid-space image registration. In this work, we show that when the atlas is aligned to each image in the native image space, the data term of implicit-atlas-based deformable registration is inherently independent of the mid-space. In addition, we show that the regularization term can be reformulated independently of the mid-space as well. We derive a new symmetric cost function that only depends on the transformation morphing the images to each other, rather than to the atlas. This eliminates the need for anti-drift constraints, thereby expanding the space of allowable deformations. We provide an implementation scheme for the proposed framework, and validate it through diffeomorphic registration experiments on brain magnetic resonance images. PMID:28242316

Methanol steam reforming over Ni-CeO 2 model and powder catalysts: Pathways to high stability and selectivity for H 2/CO 2 production

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

Liu, Zongyuan; Yao, Siyu; Johnston-Peck, Aaron

Here, nickel-ceria has been reported as a very good catalysts for the reforming of methane. Here, the methanol steam reforming reaction on both powder (Ni-CeO 2) and model (Ni-CeO 2-x(111)) catalysts was investigated. The active phase evolution and surface species transformation on powder catalysts were studied via in situ X-ray diffraction (XRD) and diffuse reflectance infrared transform spectroscopy (DRIFTS). Phase transitions of NiO → NiC → Ni and CeO 2 → CeO 2-x were observed during the reaction. The simultaneous production of H 2/CO 2 demonstrates that the active phase of the catalysts contains metallic Ni supported over partially reducedmore » ceria. The DRIFTS experiments indicate that a methoxy to formate transition is associated with the reduction of ceria whereas the formation of carbonate species results from the presence of metallic Ni. A study of the reaction of methanol with Ni-CeO 2-x(111) by X-ray photoelectron spectroscopy (XPS) points to the essential role of metal-support interactions in an oxygen transfer from ceria to Ni that contributes to the high selectivity of the catalysts.« less

In Vivo potassium-39 NMR spectra by the burg maximum-entropy method

NASA Astrophysics Data System (ADS)

Uchiyama, Takanori; Minamitani, Haruyuki

The Burg maximum-entropy method was applied to estimate 39K NMR spectra of mung bean root tips. The maximum-entropy spectra have as good a linearity between peak areas and potassium concentrations as those obtained by fast Fourier transform and give a better estimation of intracellular potassium concentrations. Therefore potassium uptake and loss processes of mung bean root tips are shown to be more clearly traced by the maximum-entropy method.

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

Reddy, N.R.S.; Kolaczkowski, S.V.; Small, G.J.

Reddy et al. (Science, accepted) have reported persistent, nonphotochemical hole-burned (NPHB) spectra for the Q[sub y] states of the reaction center of Rhodopseudomonas viridis. The photoinduced structural transformation was shown to be highly localized on the special pair. This transformation leads to a red shift of the special pair's lowest-energy absorption band, P960, of 150 cm[sup [minus]1] and a comparable blue shift for a state at 850 nm, which, as a consequence, could be assigned as being most closely associated with the upper dimer component. Additional experimental results are presented here together with a theoretical analysis of the extent tomore » which the NPHB spectra provide information on the contribution from the bacteriochlorophyll monomers of the special pair to the Q[sub y] states that absorb higher in energy than P960. Structured photochemical hole-burned (PHB) spectra of P960 are also presented that underscore the importance of strong electron-phonon coupling from a broad distribution of modes with a mean frequency of 30 cm[sup [minus]1] for an understanding of the P960 absorption profile. These spectra also identify the zero-phonon hole of the strongly damped special pair marker mode (145 cm[sup [minus]1]) and its associated phonon sideband structure. Calculated spectra are presented which are in good agreement with the experimental PHB spectra. 30 refs., 6 figs., 4 tabs.« less

Extended MHD Turbulence and Its Applications to the Solar Wind

NASA Astrophysics Data System (ADS)

Abdelhamid, Hamdi M.; Lingam, Manasvi; Mahajan, Swadesh M.

2016-10-01

Extended MHD is a one-fluid model that incorporates two-fluid effects such as electron inertia and the Hall drift. This model is used to construct fully nonlinear Alfvénic wave solutions, and thereby derive the kinetic and magnetic spectra by resorting to a Kolmogorov-like hypothesis based on the constant cascading rates of the energy and generalized helicities of this model. The magnetic and kinetic spectra are derived in the ideal (k\\lt 1/{λ }I), Hall (1/{λ }I\\lt k\\lt 1/{λ }e), and electron inertia (k\\gt 1/{λ }e) regimes; k is the wavenumber and {λ }s=c/{ω }{ps} is the skin depth of species “s.” In the Hall regime, it is shown that the emergent results are fully consistent with previous numerical and analytical studies, especially in the context of the solar wind. The focus is primarily on the electron inertia regime, where magnetic energy spectra with power-law indexes of -11/3 and -13/3 are always recovered. The latter, in particular, is quite close to recent observational evidence from the solar wind with a potential slope of approximately -4 in this regime. It is thus plausible that these spectra may constitute a part of the (extended) inertial range, as opposed to the standard “dissipation” range paradigm.

Fourier transform microwave spectroscopy of the SiCl+ ion

NASA Astrophysics Data System (ADS)

Tanaka, Keiichi; Harada, Kensuke; Cabezas, Carlos; Endo, Yasuki

2018-03-01

Fourier transform microwave spectra for the J = 1 ← 0 and 2 ← 1 rotational transitions of the SiCl+ ion were observed for two isotopologues (35 Cl and 37 Cl) in the ground and the first excited vibrational states of the ground 1Σ+ electronic state. Thanks to the high resolution of the FTMW spectrometer, hyperfine structures due to the quadrupole moment of the chlorine nucleus and the nuclear spin-rotation interaction were fully resolved. The observed FTMW spectra were combined with previously reported MMW and diode laser spectra in an analysis to determine the mass-independent Dunham coefficients Uk,l as well as a mass scaling parameter Δ01Cl = - 0.856 (30) . The equilibrium bond length of SiCl+ determined is re = 1.9439729 (10) Å and the nuclear quadrupole coupling constant of Si35 Cl+ is eQqe = - 11.8788 (23) MHz.

A Comparison of Analytical and Data Preprocessing Methods for Spectral Fingerprinting

PubMed Central

LUTHRIA, DEVANAND L.; MUKHOPADHYAY, SUDARSAN; LIN, LONG-ZE; HARNLY, JAMES M.

2013-01-01

Spectral fingerprinting, as a method of discriminating between plant cultivars and growing treatments for a common set of broccoli samples, was compared for six analytical instruments. Spectra were acquired for finely powdered solid samples using Fourier transform infrared (FT-IR) and Fourier transform near-infrared (NIR) spectrometry. Spectra were also acquired for unfractionated aqueous methanol extracts of the powders using molecular absorption in the ultraviolet (UV) and visible (VIS) regions and mass spectrometry with negative (MS−) and positive (MS+) ionization. The spectra were analyzed using nested one-way analysis of variance (ANOVA) and principal component analysis (PCA) to statistically evaluate the quality of discrimination. All six methods showed statistically significant differences between the cultivars and treatments. The significance of the statistical tests was improved by the judicious selection of spectral regions (IR and NIR), masses (MS+ and MS−), and derivatives (IR, NIR, UV, and VIS). PMID:21352644

Spectroscopic Constants and Line Positions for TiO Singlet States

NASA Astrophysics Data System (ADS)

Bittner, Dror M.; Bernath, Peter F.

2018-06-01

A consistent set of spectroscopic constants for the a1Δ, d1Σ+, b1Π, c1Φ, and f1Δ states of 48Ti16O has been determined from analysis of the b1Π–a1Δ, b1Π–d1Σ+, c1Φ–a1Δ, and f1Δ–a1Δ systems. Three Fourier transform emission spectra have been used for the analysis. New bands of the b1Π–a1Δ and c1Φ–a1Δ systems have been fitted. The first analysis of the c1Φ–a1Δ system using Fourier transform spectra is also provided. Extensive and improved line positions are measured. TiO is prominent in the spectra of oxygen-rich cool stellar objects and may be present in hot-Jupiter exoplanet atmospheres.

Synchrotron-based far-infrared spectroscopy of furan: Rotational analysis of the ν 14 , ν 11 , ν 18 and ν 19 vibrational levels

NASA Astrophysics Data System (ADS)

Tokaryk, D. W.; Culligan, S. D.; Billinghurst, B. E.; van Wijngaarden, J. A.

2011-11-01

Four vibrational levels of the five-membered ring molecule furan (C 4H 4O) have been rotationally analyzed from far-infrared Fourier transform spectra obtained at the Canadian Light Source synchrotron. We found that the low-lying ν14 and ν11 levels at 602.9 and 599.6 cm -1 interact through a second-order Coriolis resonance. This perturbation was characterized through a coupled analysis of the ν14 and ν18 fundamental spectra and the ν18- ν11 band. The ν19 fundamental spectrum was analyzed as well, and the data for all observed bands were combined with previously reported microwave transitions to produce the final fit. The spectra are an excellent demonstration of the high quality of data that can be obtained when far-infrared synchrotron radiation is used as the radiation source in Fourier transform spectroscopy experiments.

Semi-quantitative analysis of FT-IR spectra of humic fractions of nine US soils

USDA-ARS?s Scientific Manuscript database

Fourier Transform Infrared Spectroscopy (FT-IR) is a simple and fast tool for characterizing soil organic matter. However, most FT-IR spectra are only analyzed qualitatively. In this work, we prepared mobile humic acid (MHA) and recalcitrant calcium humate (CaHA) from nine soils collected from six ...

Verification of Ganoderma (lingzhi) commercial products by Fourier Transform infrared spectroscopy and two-dimensional IR correlation spectroscopy

NASA Astrophysics Data System (ADS)

Choong, Yew-Keong; Sun, Su-Qin; Zhou, Qun; Lan, Jin; Lee, Han-Lim; Chen, Xiang-Dong

2014-07-01

Ganoderma commercial products are typically based on two sources, raw material (powder form and/or spores) and extract (water and/or solvent). This study compared three types of Ganoderma commercial products using 1 Dimensional Fourier Transform infrared and second derivative spectroscopy. The analyzed spectra of Ganoderma raw material products were compared with spectra of cultivated Ganoderma raw material powder from different mushroom farms in Malaysia. The Ganoderma extract product was also compared with three types of cultivated Ganoderma extracts. Other medicinal Ganoderma contents in commercial extract product that included glucan and triterpenoid were analyzed by using FTIR and 2DIR. The results showed that water extract of cultivated Ganoderma possessed comparable spectra with that of Ganoderma product water extract. By comparing the content of Ganoderma commercial products using FTIR and 2DIR, product content profiles could be detected. In addition, the geographical origin of the Ganoderma products could be verified by comparing their spectra with Ganoderma products from known areas. This study demonstrated the possibility of developing verification tool to validate the purity of commercial medicinal herbal and mushroom products.

Near infrared cavity enhanced absorption spectra of atmospherically relevant ether-1, 4-Dioxane.

PubMed

Chandran, Satheesh; Varma, Ravi

2016-01-15

1, 4-Dioxane (DX) is a commonly found ether in industrially polluted atmosphere. The near infrared absorption spectra of this compound has been recorded in the region 5900-8230 cm(-1) with a resolution of 0.08 cm(-1) using a novel Fourier transform incoherent broadband cavity-enhanced absorption spectrometer (FT-IBBCEAS). All recorded spectra were found to contain regions that are only weakly perturbed. The possible combinations of fundamental modes and their overtone bands corresponding to selected regions in the measured spectra are tabulated. Two interesting spectral regions were identified as 5900-6400 cm(-1) and 8100-8230 cm(-1). No significant spectral interference due to presence of water vapor was observed suggesting the suitability of these spectral signatures for spectroscopic in situ detection of DX. The technique employed here is much more sensitive than standard Fourier transform spectrometer measurements on account of long effective path length achieved. Hence significant enhancement of weaker absorption lines above the noise level was observed as demonstrated by comparison with an available measurement from database. Copyright © 2015 Elsevier B.V. All rights reserved.

[On-line monitoring of biomass in 1,3-propanediol fermentation by Fourier-transformed near-infrared spectra analysis].

PubMed

Wang, Lu; Liu, Tao; Chen, Yang; Sun, Yaqin; Xiu, Zhilong

2017-01-25

Biomass is an important parameter reflecting the fermentation dynamics. Real-time monitoring of biomass can be used to control and optimize a fermentation process. To overcome the deficiencies of measurement delay and manual errors from offline measurement, we designed an experimental platform for online monitoring the biomass during a 1,3-propanediol fermentation process, based on using the fourier-transformed near-infrared (FT-NIR) spectra analysis. By pre-processing the real-time sampled spectra and analyzing the sensitive spectra bands, a partial least-squares algorithm was proposed to establish a dynamic prediction model for the biomass change during a 1,3-propanediol fermentation process. The fermentation processes with substrate glycerol concentrations of 60 g/L and 40 g/L were used as the external validation experiments. The root mean square error of prediction (RMSEP) obtained by analyzing experimental data was 0.341 6 and 0.274 3, respectively. These results showed that the established model gave good prediction and could be effectively used for on-line monitoring the biomass during a 1,3-propanediol fermentation process.

A High-Resolution Demodulation Algorithm for FBG-FP Static-Strain Sensors Based on the Hilbert Transform and Cross Third-Order Cumulant

PubMed Central

Huang, Wenzhu; Zhen, Tengkun; Zhang, Wentao; Zhang, Fusheng; Li, Fang

2015-01-01

Static strain can be detected by measuring a cross-correlation of reflection spectra from two fiber Bragg gratings (FBGs). However, the static-strain measurement resolution is limited by the dominant Gaussian noise source when using this traditional method. This paper presents a novel static-strain demodulation algorithm for FBG-based Fabry-Perot interferometers (FBG-FPs). The Hilbert transform is proposed for changing the Gaussian distribution of the two FBG-FPs’ reflection spectra, and a cross third-order cumulant is used to use the results of the Hilbert transform and get a group of noise-vanished signals which can be used to accurately calculate the wavelength difference of the two FBG-FPs. The benefit by these processes is that Gaussian noise in the spectra can be suppressed completely in theory and a higher resolution can be reached. In order to verify the precision and flexibility of this algorithm, a detailed theory model and a simulation analysis are given, and an experiment is implemented. As a result, a static-strain resolution of 0.9 nε under laboratory environment condition is achieved, showing a higher resolution than the traditional cross-correlation method. PMID:25923938

A High-Resolution Demodulation Algorithm for FBG-FP Static-Strain Sensors Based on the Hilbert Transform and Cross Third-Order Cumulant.

PubMed

Huang, Wenzhu; Zhen, Tengkun; Zhang, Wentao; Zhang, Fusheng; Li, Fang

2015-04-27

Static strain can be detected by measuring a cross-correlation of reflection spectra from two fiber Bragg gratings (FBGs). However, the static-strain measurement resolution is limited by the dominant Gaussian noise source when using this traditional method. This paper presents a novel static-strain demodulation algorithm for FBG-based Fabry-Perot interferometers (FBG-FPs). The Hilbert transform is proposed for changing the Gaussian distribution of the two FBG-FPs' reflection spectra, and a cross third-order cumulant is used to use the results of the Hilbert transform and get a group of noise-vanished signals which can be used to accurately calculate the wavelength difference of the two FBG-FPs. The benefit by these processes is that Gaussian noise in the spectra can be suppressed completely in theory and a higher resolution can be reached. In order to verify the precision and flexibility of this algorithm, a detailed theory model and a simulation analysis are given, and an experiment is implemented. As a result, a static-strain resolution of 0.9 nε under laboratory environment condition is achieved, showing a higher resolution than the traditional cross-correlation method.

Subcarbonyl species of molybdenum hexacarbonyl supported on silica: A DRIFT study

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

Kurhinen, M.; Venaelaeinen, T.; Pakkanen, T.A.

1994-10-06

Subspecies of partially decarbonylated molybdenum hexacarbonyl supported on silica were studied by diffuse reflectance IR spectroscopy. Mo(CO)[sub 6]/SiO[sub 2] was prepared in a fluidized bed reactor by vapor-phase adsorption of molybdenum hexacarbonyl under nitrogen flow. Decarbonylation begins when Mo(CO)[sub 6] has adsorbed onto the silica. Dehydroxylation of the support during calcination facilitates the formation of subspecies of Mo(CO)[sub 6]. The activation energy needed for bond formation between a transition metal and silica and for decarbonylation is lower than the desorption energy of physisorbed Mo(CO)[sub 6], and this was seen in the IR spectra as a disappearance of bands due tomore » subspecies. When the supported Mo(CO)[sub 6] was reheated the physisorption bands were the last to disappear from the IR spectra. 37 refs., 6 figs., 2 tabs.« less

Transformation of chlorinated paraffins to olefins during metal work and thermal exposure - Deconvolution of mass spectra and kinetics.

PubMed

Schinkel, Lena; Lehner, Sandro; Knobloch, Marco; Lienemann, Peter; Bogdal, Christian; McNeill, Kristopher; Heeb, Norbert V

2018-03-01

Chlorinated paraffins (CPs) are high production volume chemicals widely used as additives in metal working fluids. Thereby, CPs are exposed to hot metal surfaces which may induce degradation processes. We hypothesized that the elimination of hydrochloric acid would transform CPs into chlorinated olefins (COs). Mass spectrometry is widely used to detect CPs, mostly in the selected ion monitoring mode (SIM) evaluating 2-3 ions at mass resolutions R < 20'000. This approach is not suited to detected COs, because their mass spectra strongly overlap with CPs. We applied a mathematical deconvolution method based on full-scan MS data to separate interfered CP/CO spectra. Metal drilling indeed induced HCl-losses. CO proportions in exposed mixtures of chlorotridecanes increased. Thermal exposure of chlorotridecanes at 160, 180, 200 and 220 °C also induced dehydrohalogenation reactions and CO proportions also increased. Deconvolution of respective mass spectra is needed to study the CP transformation kinetics without bias from CO interferences. Apparent first-order rate constants (k app ) increased up to 0.17, 0.29 and 0.46 h -1 for penta-, hexa- and heptachloro-tridecanes exposed at 220 °C. Respective half-life times (τ 1/2 ) decreased from 4.0 to 2.4 and 1.5 h. Thus, higher chlorinated paraffins degrade faster than lower chlorinated ones. In conclusion, exposure of CPs during metal drilling and thermal treatment induced HCl losses and CO formation. It is expected that CPs and COs are co-released from such processes. Full-scan mass spectra and subsequent deconvolution of interfered signals is a promising approach to tackle the CP/CO problem, in case of insufficient mass resolution. Copyright © 2017 Elsevier Ltd. All rights reserved.

Monitoring breast cancer treatment using a Fourier transform infrared spectroscopy-based computational model.

PubMed

Depciuch, J; Kaznowska, E; Golowski, S; Koziorowska, A; Zawlik, I; Cholewa, M; Szmuc, K; Cebulski, J

2017-09-05

Breast cancer affects one in four women, therefore, the search for new diagnostic technologies and therapeutic approaches is of critical importance. This involves the development of diagnostic tools to facilitate the detection of cancer cells, which is useful for assessing the efficacy of cancer therapies. One of the major challenges for chemotherapy is the lack of tools to monitor efficacy during the course of treatment. Vibrational spectroscopy appears to be a promising tool for such a purpose, as it yields Fourier transformation infrared (FTIR) spectra which can be used to provide information on the chemical composition of the tissue. Previous research by our group has demonstrated significant differences between the infrared spectra of healthy, cancerous and post-chemotherapy breast tissue. Furthermore, the results obtained for three extreme patient cases revealed that the infrared spectra of post-chemotherapy breast tissue closely resembles that of healthy breast tissue when chemotherapy is effective (i.e., a good therapeutic response is achieved), or that of cancerous breast tissue when chemotherapy is ineffective. In the current study, we compared the infrared spectra of healthy, cancerous and post-chemotherapy breast tissue. Characteristic parameters were designated for the obtained spectra, spreading the function of absorbance using the Kramers-Kronig transformation and the best fit procedure to obtain Lorentz functions, which represent components of the bands. The Lorentz function parameters were used to develop a physics-based computational model to verify the efficacy of a given chemotherapy protocol in a given case. The results obtained using this model reflected the actual patient data retrieved from medical records (health improvement or no improvement). Therefore, we propose this model as a useful tool for monitoring the efficacy of chemotherapy in patients with breast cancer. Copyright © 2017 Elsevier B.V. All rights reserved.

Following the movement of Cu ions in a SSZ-13 zeolite during dehydration, reduction and adsorption: a combined in situ TP-XRD, XANES/DRIFTS study

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

Kwak, Ja Hun; Varga, Tamas; Peden, Charles HF

2014-05-05

Cu-SSZ-13 has been shown to possess high activity and superior N2 formation selectivity in the selective catalytic reduction of NOx under oxygen rich conditions. Here, a combination of synchrotron-based (XRD and XANES) and vibrational (DRIFTS) spectroscopy tools have been used to follow the changes in the location and coordination environment of copper ions in a Cu-SSZ-13 zeolite during calcinations, reduction with CO, and adsorption of CO and H2O. XANES spectra collected during these procedures provides critical information not only on the variation in the oxidation state of the copper species in the zeolite structure, but also on the changes inmore » the coordination environment around these ions as they interact with the framework, and with different adsorbates (H2O and CO). Time-resolved XRD data indicate the movement of copper ions and the consequent variation of the unit cell parameters during dehydration. DRIFT spectra provide information about the adsorbed species present in the zeolite, as well as the oxidation states of and coordination environment around the copper ions. A careful analysis of the asymmetric T-O-T vibrations of the CHA framework perturbed by copper ions in different coordination environments proved to be especially informative. The results of this study will aid the identification of the location, coordination and oxidation states of copper ions obtained during in operando catalytic studies. Financial support was provided by the US Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program. Part of this work (sample preparation) was performed in the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory (PNNL). The EMSL is a national scientific user facility supported by the US DOE, Office of Biological and Environmental Research. PNNL is a multi-program national laboratory operated for the US DOE by Battelle. All of the spectroscopy work reported here was carried out at the National Synchrotron Light Source (NSLS) at Brookhaven National Laboratory (BNL). NSLS is a national scientific user facility supported by the US DOE.« less

Multiadaptive Bionic Wavelet Transform: Application to ECG Denoising and Baseline Wandering Reduction

NASA Astrophysics Data System (ADS)

Sayadi, Omid; Shamsollahi, Mohammad B.

2007-12-01

We present a new modified wavelet transform, called the multiadaptive bionic wavelet transform (MABWT), that can be applied to ECG signals in order to remove noise from them under a wide range of variations for noise. By using the definition of bionic wavelet transform and adaptively determining both the center frequency of each scale together with the[InlineEquation not available: see fulltext.]-function, the problem of desired signal decomposition is solved. Applying a new proposed thresholding rule works successfully in denoising the ECG. Moreover by using the multiadaptation scheme, lowpass noisy interference effects on the baseline of ECG will be removed as a direct task. The method was extensively clinically tested with real and simulated ECG signals which showed high performance of noise reduction, comparable to those of wavelet transform (WT). Quantitative evaluation of the proposed algorithm shows that the average SNR improvement of MABWT is 1.82 dB more than the WT-based results, for the best case. Also the procedure has largely proved advantageous over wavelet-based methods for baseline wandering cancellation, including both DC components and baseline drifts.

Detection of starch adulteration in onion powder by FT-NIR and FT-IR spectroscopy

USDA-ARS?s Scientific Manuscript database

Adulteration of onion powder with cornstarch was identified by Fourier transform near-infrared (FT-NIR) and Fourier transform infrared (FT-IR) spectroscopy. The reflectance spectra of 180 pure and adulterated samples (1–35 wt% starch) were collected and preprocessed to generate calibration and predi...

Chemometric Analysis of Multicomponent Biodegradable Plastics by Fourier Transform Infrared Spectrometry: The R-Matrix Method

USDA-ARS?s Scientific Manuscript database

A new chemometric method based on absorbance ratios from Fourier transform infrared spectra was devised to analyze multicomponent biodegradable plastics. The method uses the BeerLambert law to directly compute individual component concentrations and weight losses before and after biodegradation of c...

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.

Applying wavelet transforms to analyse aircraft-measured turbulence and turbulent fluxes in the atmospheric boundary layer over eastern Siberia

NASA Astrophysics Data System (ADS)

Strunin, M. A.; Hiyama, T.

2004-11-01

The wavelet spectral method was applied to aircraft-based measurements of atmospheric turbulence obtained during joint Russian-Japanese research on the atmospheric boundary layer near Yakutsk (eastern Siberia) in April-June 2000. Practical ways to apply Fourier and wavelet methods for aircraft-based turbulence data are described. Comparisons between Fourier and wavelet transform results are shown and they demonstrate, in conjunction with theoretical and experimental restrictions, that the Fourier transform method is not useful for studying non-homogeneous turbulence. The wavelet method is free from many disadvantages of Fourier analysis and can yield more informative results. Comparison of Fourier and Morlet wavelet spectra showed good agreement at high frequencies (small scales). The quality of the wavelet transform and corresponding software was estimated by comparing the original data with restored data constructed with an inverse wavelet transform. A Haar wavelet basis was inappropriate for the turbulence data; the mother wavelet function recommended in this study is the Morlet wavelet. Good agreement was also shown between variances and covariances estimated with different mathematical techniques, i.e. through non-orthogonal wavelet spectra and through eddy correlation methods.

Optimal spatial filtering and transfer function for SAR ocean wave spectra

NASA Technical Reports Server (NTRS)

Beal, R. C.; Tilley, D. G.

1981-01-01

The impulse response of the SAR system is not a delta function and the spectra represent the product of the underlying image spectrum with the transform of the impulse response which must be removed. A digitally computed spectrum of SEASAT imagery of the Atlantic Ocean east of Cape Hatteras was smoothed with a 5 x 5 convolution filter and the trend was sampled in a direction normal to the predominant wave direction. This yielded a transform of a noise-like process. The smoothed value of this trend is the transform of the impulse response. This trend is fit with either a second- or fourth-order polynomial which is then used to correct the entire spectrum. A 16 x 16 smoothing of the spectrum shows the presence of two distinct swells. Correction of the effects of speckle is effected by the subtraction of a bias from the spectrum.

Bio-transformation of Graphene Oxide in Lung Fluids Significantly Enhances Its Photothermal Efficacy.

PubMed

Liu, Yun; Qi, Yu; Yin, Chunyang; Wang, Shunhao; Zhang, Shuping; Xu, An; Chen, Wei; Liu, Sijin

2018-01-01

Rationale: Graphene oxide (GO) has shown great promises in biomedical applications, such as drug delivery and thermotherapeutics, owing to its extraordinary physicochemical properties. Nonetheless, current biomedical applications of GO materials are premised on the basis of predesigned functions, and little consideration has been given to the influence of bio-transformation in the physiological environment on the physicochemical properties and predesigned functionalities of these materials. Hence, it is crucial to uncover the possible influence on GO's physicochemical properties and predesigned functionalities for better applications. Methods: Bio-transformed GOs were characterized by X-ray diffraction (XRD) spectra, Raman spectra, X-ray photoelectron spectroscopy (XPS) and Fourier transform infrared transmission (FT-IR) spectra. The morphologies of various GO materials were assessed via transmission electron microscopy (TEM), scanning electron microscopy (SEM) and atomic force microscopy (AFM) images. The photothermal (PTT) performance of different GO materials in vitro and in vivo were measured using 808 nm laser at a power density of 2 W/cm 2 . The PTT efficacy was determined using transplanted 4T1 cells-derived breast tumors in mice. Results: Bio-transformation of GO in the lung (a main target organ for GO to localize in vivo ) can induce dramatic changes to its physicochemical properties and morphology, and consequently, its performances in biomedical applications. Specifically, GO underwent significant reduction in two simulated lung fluids, Gamble's solution and artificial lysosomal fluid (ALF), as evidenced by the increase of C/O ratio (the ratio of C content to O content) relative to pristine GO. Bio-transformation also altered GO's morphology, characterized by sheet folding and wrinkle formation. Intriguingly, bio-transformation elevated the PTT performance of GO in vitro , and this elevation further facilitated PTT-based tumor-killing efficacy in tumor cells in vitro and in a mouse model with transplanted tumors. Bio-transformation also compromised the interaction between drug with GO, leading to reduced drug adsorption, as tested using doxorubicin (DOX). Conclusions: Transformation in Gamble's solution and ALF resulted in varied degrees of improved performances of GO, due to the differential effects on GO's physicochemical properties. Our findings unveiled an overlooked impact of GO bio-transformation, and unearthed a favorable trait of GO materials in thermotherapeutics and drug delivery in the lung microenvironment.

UTLS Drift Analysis for the ACE-FTS and MIPAS CFC-11 and CFC-12 Data Products

NASA Astrophysics Data System (ADS)

Walker, K. A.; Zou, J.; Sheese, P.; Boone, C. D.; Stiller, G. P.; von Clarmann, T.

2017-12-01

To progress from monitoring atmospheric composition to investigating and quantifying atmospheric changes, well-characterized measurements over many years are required. The long lifetime of the Atmospheric Chemistry Experiment (ACE) has provided more than a decade of composition measurements that contribute to our understanding of ozone recovery, climate change and pollutant emissions. To enable the generation of climate data records using multiple data sets, characterization of the "drift" between data sets is required. This study will analyze and compare the time series of chlorofluorocarbon (CFC) measurements from two infrared satellite sensors, the ACE-Fourier Transform Spectrometer (ACE-FTS) and the Michelson Interferometer for Passive Atmospheric Sounding (MIPAS). With a focus on the upper troposphere-lower stratosphere, the long-term trend as well as annual, semi-annual and quasi-biennial oscillation terms derived from each data set will be compared for different altitude and latitude regions.

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

Niknam, A. R., E-mail: a-niknam@sbu.ac.ir; Rastbood, E.; Khorashadizadeh, S. M.

The dielectric permittivity tensor of a magnetoactive current-driven plasma is obtained by employing the kinetic theory based on the Vlasov equation and Lorentz transformation formulas with an emphasize on the q-nonextensive statistics. By deriving the q-generalized dispersion relation of the low frequency modes in this plasma system, the possibility and properties of filamentation and ion acoustic instabilities are then studied. It is shown that the occurrence and the growth rate of these instabilities depend strongly on the nonextensive parameters, external magnetic field strength, and drift velocity. It is observed that the growth rate of ion acoustic instability is affected bymore » the magnetic field strength much more than that of the filamentation instability in the low frequency range. The external magnetic field facilitates the development of the ion-acoustic instability. It is also shown that the filamentation is the dominant instability only for the high value of drift velocity.« less

BiOBr microspheres for photocatalytic degradation of an anionic dye

NASA Astrophysics Data System (ADS)

Mera, Adriana C.; Váldes, Héctor; Jamett, Fabiola J.; Meléndrez, M. F.

2017-03-01

BiOBr microspheres were obtained using a solvothermal synthesis route in the presence of ethylene glycol and KBr at 145 °C, for 18 h. BiOBr microspheres were characterized by scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), transmission electron microscopy (TEM), X-ray diffraction (XRD), thermogravimetric analysis (TGA), nitrogen adsorption-desorption isotherms analysis, diffuse reflectance spectroscopy (DRS), and diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS). Additionally, the theoretical and experimental isoelectric points (IEP) of BiOBr nanostructured microspheres were determined, and pH's influence on the degradation of an anionic dye (methyl orange) under simulated solar radiation was analyzed. Results show that 97% of methyl orange is removed at pH 2 after 60 min of photocatalytic reaction. Finally, DRIFTS studies permit the proposal of a surface reaction mechanism of the photocatalytic oxidation of MO using BiOBr microspheres.

Singular-value demodulation of phase-shifted holograms.

PubMed

Lopes, Fernando; Atlan, Michael

2015-06-01

We report on phase-shifted holographic interferogram demodulation by singular-value decomposition. Numerical processing of optically acquired interferograms over several modulation periods was performed in two steps: (1) rendering of off-axis complex-valued holograms by Fresnel transformation of the interferograms; and (2) eigenvalue spectrum assessment of the lag-covariance matrix of hologram pixels. Experimental results in low-light recording conditions were compared with demodulation by Fourier analysis, in the presence of random phase drifts.

Optical diagnosis of actinic cheilitis by infrared spectroscopy.

PubMed

das Chagas E Silva de Carvalho, Luis Felipe; Pereira, Thiago Martini; Magrini, Taciana Depra; Cavalcante, Ana Sueli Rodrigues; da Silva Martinho, Herculano; Almeida, Janete Dias

2016-12-01

Actinic cheilitis (AC) is considered a potentially malignant disorder of the lip. Biomolecular markers study is important to understand malignant transformation into squamous cell carcinoma. Fourier transform infra red (FT-IR) spectroscopy was used to analyze AC in this study. The aim of the study was to evaluate if FT-IR spectral regions of nucleic acids and collagen can help in early diagnosis of malignant transformation. Tissues biopsies of 14 patients diagnosed with AC and 14 normal tissues were obtained. FT-IR spectra were measured at five different points resulting in 70 spectra of each. Analysis of Principal components analysis (PCA) and linear discrimination analysis (LDA) model were also used. In order to verify the statistical difference in the spectra, Mann-Whitney U test was performed in each variable (wavenumber) with p-value <0.05. After the Mann-Whitney U test the vibrational modes of CO (Collagen 1), PO2 (Nucleic Acids) and CO asymmetric (Triglycerides/Lipids) were observed as a possible spectral biomarker. These bands were chosen because they represent the vibrational modes related to collagen and DNA, which are supposed to be changed in AC samples. Based on the PCA-LDA results, the predictive model corresponding to the area under the curve was 0.91 for the fingerprint region and 0.83 for the high wavenumber region, showing the greater accuracy of the test. FT-IR changes in collagen and nucleic acids could be used as molecular biomarkers for malignant transformation. Copyright © 2016 Elsevier B.V. All rights reserved.

A sensitive continuum analysis method for gamma ray spectra

NASA Technical Reports Server (NTRS)

Thakur, Alakh N.; Arnold, James R.

1993-01-01

In this work we examine ways to improve the sensitivity of the analysis procedure for gamma ray spectra with respect to small differences in the continuum (Compton) spectra. The method developed is applied to analyze gamma ray spectra obtained from planetary mapping by the Mars Observer spacecraft launched in September 1992. Calculated Mars simulation spectra and actual thick target bombardment spectra have been taken as test cases. The principle of the method rests on the extraction of continuum information from Fourier transforms of the spectra. We study how a better estimate of the spectrum from larger regions of the Mars surface will improve the analysis for smaller regions with poorer statistics. Estimation of signal within the continuum is done in the frequency domain which enables efficient and sensitive discrimination of subtle differences between two spectra. The process is compared to other methods for the extraction of information from the continuum. Finally we explore briefly the possible uses of this technique in other applications of continuum spectra.

"NONLINEAR DYNAMIC SYSTEMS RESPONSE TO NON-STATIONARY EXCITATION USING THE WAVELET TRANSFORM"

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

SPANOS, POL D.

2006-01-15

The objective of this research project has been the development of techniques for estimating the power spectra of stochastic processes using wavelet transform, and the development of related techniques for determining the response of linear/nonlinear systems to excitations which are described via the wavelet transform. Both of the objectives have been achieved, and the research findings have been disseminated in papers in archival journals and technical conferences.

Solid-state NMR and IR for the analysis of pharmaceutical solids: polymorphs of fosinopril sodium.

PubMed

Brittain, H G; Morris, K R; Bugay, D E; Thakur, A B; Serajuddin, A T

1993-01-01

The two polymorphic modifications of fosinopril sodium have been characterized as to their differences in melting behaviour, powder X-ray diffraction patterns, Fourier transform infrared spectra (FTIR), and solid-state 31P- and 13C-NMR spectra. The polymorphs were found to be enantiotropically related based upon melting point, heat of fusion, and solution mediated transformation data. Analysis of the solid-state FTIR and 13C-NMR data indicated that the environment of the acetal side chain of fosinopril sodium differed in two polymorphs, and that there might be cis-trans isomerization about the C6-N peptide bond. These conformational differences are postulated as the origin of the observed polymorphism.

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

NASA Technical Reports Server (NTRS)

Nash, Douglas B.

1991-01-01

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

Profiles of Stratospheric Chlorine Nitrate from ATMOS/ATLAS 1 Infrared Solar Occultation Spectra

NASA Technical Reports Server (NTRS)

Rinsland, C. P.; Gunson, M. R.; Abrams, M. C.; Zander, R.; Mahieu, E.; Goldman, A.; Ko, M. K. W.; Rodriguez, J. M.; Sze, N. D.

1994-01-01

Stratospheric volume mixing ration profiles of chlorine nitrate have been retrieved from 0.01-cm(sub -1) resolution infrared solar occutation spectra recorded at latitudes between 14 degrees N and 54 degrees S by the Atmospheric Trace Molecule Spectroscopy (ATMOS) Fourier transform spectrometer during the ATLAS 1 shuttle mission (March 24 to April 2, 1992).

Salaramides A and B; two alpha-oxoamides isolated from the marine sponge Hippospongia sp. (Porifera, Dictyoceratida).

PubMed

Bensemhoun, Julia; Rudi, Amira; Kashman, Yoel; Gaydou, Emile M; Vacelet, Jean; Aknin, Maurice

2010-02-01

Two novel alpha-oxoamides, salaramide A (1) and its homologue salaramide B (2), were isolated from the Madagascar marine sponge, Hippospongia sp., collected in Salary Bay, north of Tulear. The structures of 1 and 2 were elucidated by interpretation of mass spectra, 1D and 2D NMR spectra, and confirmed by chemical transformation.

Very low H O H bending frequencies. IV. Fourier transform infrared spectra of synthetic dittmarite

NASA Astrophysics Data System (ADS)

Šoptrajanov, Bojan; Stefov, Viktor; Kuzmanovski, Igor; Jovanovski, Gligor; Lutz, H. Dieter; Engelen, Bernward

2002-08-01

The Fourier transform infrared spectra of MgNH 4PO 4·H 2O (the synthetic analogue of the mineral dittmarite) and of a series of its partially deuterated analogues have been studied as a part of our continuous work on compounds exhibiting very low water bending frequencies. Although, the presence of ammonium bands makes the assignments in this case more difficult than for the potassium analogues, the isomorphism between the compounds of the MNH 4PO 4·H 2O type (M=Mg, Co, Ni, Mn and one of the polymorphs of CdNH 4PO 4·H 2O) and those which contain potassium instead of ammonium as well as the careful analysis of the spectra warrant the conclusion that in the presently studied compound the water bending mode appears at a frequency which is far more than 100 cm -1 lower than in the gaseous water. The spectra clearly show that the ammonium ions in the structure are involved in quite strong hydrogen bonds, a characteristic which is a precondition for a material to behave as a protonic conductor.

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.

Spectral karyotyping (SKY) analysis of heritable effects of radiation-induced malignant transformation

NASA Astrophysics Data System (ADS)

Zitzelsberger, Horst; Fung, Jingly; Janish, C.; McNamara, George; Bryant, P. E.; Riches, A. C.; Weier, Heinz-Ulli G.

1999-05-01

Radiocarcinogenesis is widely recognized as occupational, environmental and therapeutical hazard, but the underlying mechanisms and cellular targets have not yet been identified. We applied SKY to study chromosomal rearrangements leading to malignant transformation of irradiated thyroid epithelial cells. SKY is a recently developed technique to detect translocations involving non-homologous based on unique staining of all 24 human chromosomes by hybridization with a mixture of whole chromosome painting probes. A tuneable interferometer mounted on a fluorescence microscope in front of a CCD camera allows to record the 400 nm - 1000 nm fluorescence spectrum for each pixel in the image. After background correction, spectra recorded for each pixel are compared to reference spectra stored previously for each chromosome-specific probe. Thus, pixel spectra can be associated with specific chromosomes and displayed in 'classification' colors, which are defined so that even small translocations become readily discernible. SKY analysis was performed on several radiation-transformed cell lines. Line S48T was generated from a primary tumor of a child exposed to elevated levels of radiation following the Chernobyl nuclear accident. Subclones were generated from the human thyroid epithelial cell line (HTori-3) by exposure to gamma or alpha irradiation. SKY analysis revealed multiple translocations and, combined with G-banding, allowed the definition of targets for positional cloning of tumor related genes.

Short time Fourier analysis of the electromyogram - Fast movements and constant contraction

NASA Technical Reports Server (NTRS)

Hannaford, Blake; Lehman, Steven

1986-01-01

Short-time Fourier analysis was applied to surface electromyograms (EMG) recorded during rapid movements, and during isometric contractions at constant forces. A portion of the data to be transformed by multiplying the signal by a Hamming window was selected, and then the discrete Fourier transform was computed. Shifting the window along the data record, a new spectrum was computed each 10 ms. The transformed data were displayed in spectograms or 'voiceprints'. This short-time technique made it possible to see time-dependencies in the EMG that are normally averaged in the Fourier analysis of these signals. Spectra of EMGs during isometric contractions at constant force vary in the short (10-20 ms) term. Short-time spectra from EMGs recorded during rapid movements were much less variable. The windowing technique picked out the typical 'three-burst pattern' in EMG's from both wrist and head movements. Spectra during the bursts were more consistent than those during isometric contractions. Furthermore, there was a consistent shift in spectral statistics in the course of the three bursts. Both the center frequency and the variance of the spectral energy distribution grew from the first burst to the second burst in the same muscle. The analogy between EMGs and speech signals is extended to argue for future applicability of short-time spectral analysis of EMG.

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

NASA Astrophysics Data System (ADS)

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

2004-08-01

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

Fast detection of toxic industrial compounds by laser ion mobility spectrometry

NASA Astrophysics Data System (ADS)

Oberhuettinger, Carola; Langmeier, Andreas; Oberpriller, Helmut; Kessler, Matthias; Goebel, Johann; Mueller, Gerhard

2009-05-01

Trace detection of toxic industrial compounds has been investigated with the help of a laser ion mobility spectrometer (LIMS). The LIMS was equipped with a tuneable UV laser source for enabling two-photon ionization of the analyte gases and an ion drift tube for the measurement of the ion mobility. Different aromatic and aliphatic hydrocarbons as well as amines were investigated. We find that the first class of molecules can be well ionized due to the delocalization of their valence electron shells and the second due to the presence of non-bonding electrons in lone-pair orbitals. Selectivity of detection is attained on the basis of molecule-specific photo-ionization and drift time spectra. Ion currents were found to scale linearly with the substance concentration over several orders of magnitude down to the detection limits in the ppt range. As besides toxic industrial compounds, similar electron configurations also occur in illicit drugs, toxins and pharmaceutical substances, LIMS can be applied in a variety of fields ranging from environmental analysis, air pollution monitoring, drug detection and chemical process monitoring.

Solution of the Fokker-Planck equation with a logarithmic potential and mixed eigenvalue spectrum

NASA Astrophysics Data System (ADS)

Guarnieri, F.; Moon, W.; Wettlaufer, J. S.

2017-09-01

Motivated by a problem in climate dynamics, we investigate the solution of a Bessel-like process with a negative constant drift, described by a Fokker-Planck equation with a potential V (x ) =-[b ln(x ) +a x ] , for b >0 and a <0 . The problem belongs to a family of Fokker-Planck equations with logarithmic potentials closely related to the Bessel process that has been extensively studied for its applications in physics, biology, and finance. The Bessel-like process we consider can be solved by seeking solutions through an expansion into a complete set of eigenfunctions. The associated imaginary-time Schrödinger equation exhibits a mix of discrete and continuous eigenvalue spectra, corresponding to the quantum Coulomb potential describing the bound states of the hydrogen atom. We present a technique to evaluate the normalization factor of the continuous spectrum of eigenfunctions that relies solely upon their asymptotic behavior. We demonstrate the technique by solving the Brownian motion problem and the Bessel process both with a constant negative drift. We conclude with a comparison to other analytical methods and with numerical solutions.

Comparison of HF radar measurements with Eulerian and Lagrangian surface currents

NASA Astrophysics Data System (ADS)

Röhrs, Johannes; Sperrevik, Ann Kristin; Christensen, Kai Håkon; Broström, Göran; Breivik, Øyvind

2015-05-01

High-frequency (HF) radar-derived ocean currents are compared with in situ measurements to conclude if the radar observations include effects of surface waves that are of second order in the wave amplitude. Eulerian current measurements from a high-resolution acoustic Doppler current profiler and Lagrangian measurements from surface drifters are used as references. Directional wave spectra are obtained from a combination of pressure sensor data and a wave model. Our analysis shows that the wave-induced Stokes drift is not included in the HF radar-derived currents, that is, HF radars measure the Eulerian current. A disputed nonlinear correction to the phase velocity of surface gravity waves, which may affect HF radar signals, has a magnitude of about half the Stokes drift at the surface. In our case, this contribution by nonlinear dispersion would be smaller than the accuracy of the HF radar currents, hence no conclusion can be made. Finally, the analysis confirms that the HF radar data represent an exponentially weighted vertical average where the decay scale is proportional to the wavelength of the transmitted signal.

Perspective: tipping the scales: search for drifting constants from molecular spectra.

PubMed

Jansen, Paul; Bethlem, Hendrick L; Ubachs, Wim

2014-01-07

Transitions in atoms and molecules provide an ideal test ground for constraining or detecting a possible variation of the fundamental constants of nature. In this perspective, we review molecular species that are of specific interest in the search for a drifting proton-to-electron mass ratio μ. In particular, we outline the procedures that are used to calculate the sensitivity coefficients for transitions in these molecules and discuss current searches. These methods have led to a rate of change in μ bounded to 6 × 10(-14)/yr from a laboratory experiment performed in the present epoch. On a cosmological time scale, the variation is limited to ∣Δμ∕μ∣ < 10(-5) for look-back times of 10-12× 10(9) years and to ∣Δμ∕μ∣ < 10(-7) for look-back times of 7× 10(9) years. The last result, obtained from high-redshift observation of methanol, translates into μ̇/μ=(1.4±1.4)×10(-17)/yr if a linear rate of change is assumed.

Trapped Energetic Electrons in the Magnetosphere of Ganymede

NASA Technical Reports Server (NTRS)

Eviatar, Aharon; Williams, Donald J.; Paranicas, Chris; McEntire, Richard W.; Mauk, Barry H.; Kivelson, Margaret G.

2000-01-01

On May 7, 1997, the Galileo orbiter flew through the magnetosphere of Ganymede and crossed flux tubes connected at both ends to the satellite. Energetic electrons, observed during this encounter by means of the Energetic Particle Detector on board Galileo, showed double loss cones and "butterfly" type pitch angle distributions, as has been noted in past publications. In addition, as the spacecraft flew toward Ganymede, both the shape and magnitude of the spectrum changed. The intensities decreased, with the greatest depletion observed at the lowest energies, and the monotonic slope characteristic of the Jovian environment was replaced by a rollover of the spectrum at the low-energy end. The spectra lead us to infer a strongly energy-dependent injection efficiency into the trapping region. As on previous encounters, the pitch angle distributions confirmed the position of the magnetopause as indicated by the magnetometer measurements, but the spectra remained Jovian until the trapping region was reached. Various physical mechanisms capable of generating the observed spectra and pitch angle distributions, including downstream reconnection insertion followed by magnetic gradient drift and absorption of the lowest-energy electrons by Ganymede and injection from Jovian flux tubes upstream are assessed.

Probabilistic visual and electromagnetic data fusion for robust drift-free sequential mosaicking: application to fetoscopy

PubMed Central

Tella-Amo, Marcel; Peter, Loic; Shakir, Dzhoshkun I.; Deprest, Jan; Iglesias, Juan Eugenio; Ourselin, Sebastien

2018-01-01

Abstract. The most effective treatment for twin-to-twin transfusion syndrome is laser photocoagulation of the shared vascular anastomoses in the placenta. Vascular connections are extremely challenging to locate due to their caliber and the reduced field-of-view of the fetoscope. Therefore, mosaicking techniques are beneficial to expand the scene, facilitate navigation, and allow vessel photocoagulation decision-making. Local vision-based mosaicking algorithms inherently drift over time due to the use of pairwise transformations. We propose the use of an electromagnetic tracker (EMT) sensor mounted at the tip of the fetoscope to obtain camera pose measurements, which we incorporate into a probabilistic framework with frame-to-frame visual information to achieve globally consistent sequential mosaics. We parametrize the problem in terms of plane and camera poses constrained by EMT measurements to enforce global consistency while leveraging pairwise image relationships in a sequential fashion through the use of local bundle adjustment. We show that our approach is drift-free and performs similarly to state-of-the-art global alignment techniques like bundle adjustment albeit with much less computational burden. Additionally, we propose a version of bundle adjustment that uses EMT information. We demonstrate the robustness to EMT noise and loss of visual information and evaluate mosaics for synthetic, phantom-based and ex vivo datasets. PMID:29487889

Performance improvement of a measurement station for superconducting cable test

NASA Astrophysics Data System (ADS)

Arpaia, Pasquale; Bottura, Luca; Montenero, Giuseppe; Naour, Sandrine Le

2012-09-01

A fully digital system, improving measurements flexibility, integrator drift, and current control of superconducting transformers for cable test, is proposed. The system is based on a high-performance integration of Rogowski coil signal and a flexible direct control of the current into the secondary windings. This allows state-of-the-art performance to be overcome by means of out-of-the-shelf components: on a full-scale of 32 kA, current measurement resolution of 1 A, stability below 0.25 A min-1, and controller ripple less than ±50 ppm. The system effectiveness has been demonstrated experimentally on the superconducting transformer of the Facility for the Research of Superconducting Cables at the European Organization for Nuclear Research (CERN).

Supramolecule-to-supramolecule transformations of coordination-driven self-assembled polygons.

PubMed

Zhao, Liang; Northrop, Brian H; Stang, Peter J

2008-09-10

Two types of supramolecular transformations, wherein a self-assembled Pt(II)-pyridyl metal-organic polygon is controllably converted into an alternative polygon, have been achieved through the reaction between cobalt carbonyl and the acetylene moiety of a dipyridyl donor ligand. A [6 + 6] hexagon is transformed into two [3 + 3] hexagons, and a triangle-square mixture is converted into [2 + 2] rhomboids. 1H and 31P NMR spectra are used to track the transformation process and evaluate the yield of new self-assembled polygons. Such transformed species are identified by electrospray ionization (ESI) mass spectrometry. This new kind of supramolecule-to-supramolecule transformations provides a viable means for constructing, and then converting, new self-assembled polygons.

Fourier transform (FT)-artifacts and power-function resolution filter in Fourier transform mass spectrometry.

PubMed

Kanawati, Basem; Bader, Theresa M; Wanczek, Karl-Peter; Li, Yan; Schmitt-Kopplin, Philippe

2017-10-15

Peak picking algorithms in mass spectrometry face the challenge of picking the correct signals from a mass spectrum. In some cases signal wiggles (side lobes) are also chosen in the produced mass list as if they were real signals. Constraints which are defined in such algorithms do not always guarantee wiggle-free accurate mass list generation out of raw mass spectra. This problem intensifies with acquisitions, which are accompanied by longer transients. Thus, the problem represents a contemporary issue, which propagates with modern high-memory digitizers and exists in both MS and MS/MS spectra. A solariX FTMS mass spectrometer with an Infinity ICR cell (Bruker Daltonics, Bremen, Germany) coupled to a 12 Tesla magnet (Magnex, UK) was used for the experimental study. Time-domain transients of several different data point lengths 512k, 1M, 2M, 4M, 8M were obtained and were Fourier-transformed to obtain frequency spectra which show the effect of the transient truncation on sinc wiggle developments in FT-ICR-MS. MATLAB simulations were also performed to investigate the origin of the Fourier transform (FT)-artifacts. A new filter has been developed to identify and remove FT-artifacts (sinc side lobes) from both frequency and mass spectra. The newly developed filter is based on distinguishing between the FWHM of the correct frequency/mass signals and the FWHM of their corresponding wiggles. The filter draws a reliable confidence limit of resolution range, within which a correct frequency/mass signal is identified. The filter is applicable over a wide mass range of metabolic interest (100-1200 amu). The origin of FT-artifacts due to time-domain transient truncations was thoroughly investigated both experimentally and by simulations in this study. A new solution for this problem with automatic recognition and elimination of these FT-artifacts (side lobes/wiggles) is provided, which is independent of any intensity thresholds, magnetic field strengths and time-domain transient lengths. Copyright © 2017 John Wiley & Sons, Ltd.

The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene.

PubMed

Mackie, Cameron J; Candian, Alessandra; Huang, Xinchuan; Maltseva, Elena; Petrignani, Annemieke; Oomens, Jos; Buma, Wybren Jan; Lee, Timothy J; Tielens, Alexander G G M

2015-12-14

Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesian derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive improvement on the agreement between the observed and theoretical spectra, especially in the C-H stretching region. All major IR absorption features in the full-scale matrix-isolated spectra, the high-temperature gas-phase spectra, and the most recent high-resolution gas-phase spectra obtained under supersonically cooled molecular beam conditions in the CH-stretching region are assigned.

The anharmonic quartic force field infrared spectra of three polycyclic aromatic hydrocarbons: Naphthalene, anthracene, and tetracene

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

Mackie, Cameron J., E-mail: mackie@strw.leidenuniv.nl; Candian, Alessandra; Tielens, Alexander G. G. M.

2015-12-14

Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesianmore » derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive improvement on the agreement between the observed and theoretical spectra, especially in the C–H stretching region. All major IR absorption features in the full-scale matrix-isolated spectra, the high-temperature gas-phase spectra, and the most recent high-resolution gas-phase spectra obtained under supersonically cooled molecular beam conditions in the CH-stretching region are assigned.« less

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

PubMed

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

2009-08-01

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

Application of linear discriminant analysis and Attenuated Total Reflectance Fourier Transform Infrared microspectroscopy for diagnosis of colon cancer.

PubMed

Khanmohammadi, Mohammadreza; Bagheri Garmarudi, Amir; Samani, Simin; Ghasemi, Keyvan; Ashuri, Ahmad

2011-06-01

Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) microspectroscopy was applied for detection of colon cancer according to the spectral features of colon tissues. Supervised classification models can be trained to identify the tissue type based on the spectroscopic fingerprint. A total of 78 colon tissues were used in spectroscopy studies. Major spectral differences were observed in 1,740-900 cm(-1) spectral region. Several chemometric methods such as analysis of variance (ANOVA), cluster analysis (CA) and linear discriminate analysis (LDA) were applied for classification of IR spectra. Utilizing the chemometric techniques, clear and reproducible differences were observed between the spectra of normal and cancer cases, suggesting that infrared microspectroscopy in conjunction with spectral data processing would be useful for diagnostic classification. Using LDA technique, the spectra were classified into cancer and normal tissue classes with an accuracy of 95.8%. The sensitivity and specificity was 100 and 93.1%, respectively.

Light scattering properties of kidney epithelial cells and nuclei

NASA Astrophysics Data System (ADS)

Vitol, Elina A.; Kurzweg, Timothy P.; Nabet, Bahram

2006-02-01

Enlargement of mammalian cells nuclei due to the cancerous inflammation can be detected early through noninvasive optical techniques. We report on the results of cellular experiments, aimed towards the development of a fiber optic endoscopic probe used for precancerous detection of Barrett's esophagus. We previously presented white light scattering results from tissue phantoms (polystyrene polybead microspheres). In this paper, we discuss light scattering properties of epithelial MDCK (Madine-Darby Canine Kidney) cells and cell nuclei suspensions. A bifurcated optical fiber is used for experimental illumination and signal detection. The resulting scattering spectra from the cells do not exhibit the predicted Mie theory oscillatory behavior inherent to ideally spherical scatterers, such as polystyrene microspheres. However, we are able to demonstrate that the Fourier transform spectra of the cell suspensions are well correlated with the Fourier transform spectra of cell nuclei, concluding that the dominate scatterer in the backscattering region is the nucleus. This correlation experimentally illustrates that in the backscattering region, the cell nuclei are the main scatterer in the cells of the incident light.

Multifractal and wavelet analysis of epileptic seizures

NASA Astrophysics Data System (ADS)

Dick, Olga E.; Mochovikova, Irina A.

The aim of the study is to develop quantitative parameters of human electroencephalographic (EEG) recordings with epileptic seizures. We used long-lasting recordings from subjects with epilepsy obtained as part of their clinical investigation. The continuous wavelet transform of the EEG segments and the wavelet-transform modulus maxima method enable us to evaluate the energy spectra of the segments, to fin lines of local maximums, to gain the scaling exponents and to construct the singularity spectra. We have shown that the significant increase of the global energy with respect to background and the redistribution of the energy over the frequency range are observed in the patterns involving the epileptic activity. The singularity spectra expand so that the degree of inhomogenety and multifractality of the patterns enhances. Comparing the results gained for the patterns during different functional probes such as open and closed eyes or hyperventilation we demonstrate the high sensitivity of the analyzed parameters (the maximal global energy, the width and asymmetry of the singularity spectrum) for detecting the epileptic patterns.

Detection and identification of explosive particles in fingerprints using attenuated total reflection-Fourier transform infrared spectromicroscopy.

PubMed

Mou, Yongyan; Rabalais, J Wayne

2009-07-01

The application of attenuated total reflection (ATR)-Fourier transform infrared (FTIR) spectromicroscopy for detection of explosive particles in fingerprints is described. The combined functions of ATR-FTIR spectromicroscopy are visual searching of particles in fingerprints and measuring the FTIR spectra of the particles. These functions make it possible to directly identify whether a suspect has handled explosives from the fingerprints alone. Particles in explosive contaminated fingerprints are either ingredients of the explosives, finger residues, or other foreign materials. These cannot normally be discriminated by their morphology alone. ATR-FTIR spectra can provide both particle morphology and composition. Fingerprints analyzed by ATR-FTIR can be used for further analysis and identification because of its non-destructive character. Fingerprints contaminated with three different types of explosives, or potential explosives, have been analyzed herein. An infrared spectral library was searched in order to identify the explosive residues. The acquired spectra are compared to those of finger residue alone, in order to differentiate such residue from explosive residue.

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.

Juvenile Osprey Navigation during Trans-Oceanic Migration

PubMed Central

Horton, Travis W.; Bierregaard, Richard O.; Zawar-Reza, Peyman; Holdaway, Richard N.; Sagar, Paul

2014-01-01

To compensate for drift, an animal migrating through air or sea must be able to navigate. Although some species of bird, fish, insect, mammal, and reptile are capable of drift compensation, our understanding of the spatial reference frame, and associated coordinate space, in which these navigational behaviors occur remains limited. Using high resolution satellite-monitored GPS track data, we show that juvenile ospreys (Pandion haliaetus) are capable of non-stop constant course movements over open ocean spanning distances in excess of 1500 km despite the perturbing effects of winds and the lack of obvious landmarks. These results are best explained by extreme navigational precision in an exogenous spatio-temporal reference frame, such as positional orientation relative to Earth's magnetic field and pacing relative to an exogenous mechanism of keeping time. Given the age (<1 year-old) of these birds and knowledge of their hatching site locations, we were able to transform Enhanced Magnetic Model coordinate locations such that the origin of the magnetic coordinate space corresponded with each bird's nest. Our analyses show that trans-oceanic juvenile osprey movements are consistent with bicoordinate positional orientation in transformed magnetic coordinate or geographic space. Through integration of movement and meteorological data, we propose a new theoretical framework, chord and clock navigation, capable of explaining the precise spatial orientation and temporal pacing performed by juvenile ospreys during their long-distance migrations over open ocean. PMID:25493430

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

PubMed

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

2016-03-01

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

Material Assessment of L97A1/L96A1 Grenades by Fourier Transform Infrared Spectroscopy and Thermogravimetric Analysis

DTIC Science & Technology

2010-12-01

infrared (FTIR) spectroscopy Differential scanning calorimetry ( DSC ) L97A1/L96A1 grenades Thermogravimetric analysis (TGA) 16. SECURITY CLASSIFICATION OF...Spectroscopy The FTIR scan (fig. 3) shows two baseline materials • The blue spectra represent the Nylon 6 sample • The black spectra represent Nylon 6...The black spectra represent a sample taken from the body of the older grenade body • The relative size and location of all the peaks are identical

IR Spectroscopic signs of malignant neoplasms in the thyroid gland

NASA Astrophysics Data System (ADS)

Tolstorozhev, G. B.; Skornyakov, I. V.; Butra, V. A.

2012-03-01

We use Fourier transform IR spectroscopy to study thyroid tumor tissues which were removed during surgery. The IR spectra of the tissues with pathological foci are compared with data from histologic examination. In the region of N-H, C-H, and C = O stretching vibrations, the IR spectra of the tissues for thyroid cancer are different from the IR spectra of tissues without malignant formations. We identify the spectral signs of thyroid cancer. We show that IR analysis is promising for identification of thyroid pathology at the molecular level.

Effect of pressure on infrared spectra of ice 7

NASA Technical Reports Server (NTRS)

Holzapfel, W. B.; Seiler, B.; Nicol, M.

1983-01-01

The effect of pressure on the infrared spectra of H2O and D2O ice VII was studied at room temperature and pressures between 2 and 15 GPa with a Fourier transform infrared spectrometer and a diamond anvil high pressure cell. Two librational modes, one bending mode, and various overtone bands are well resolved. The stretching modes, nu sub 1 and nu sub 3 are poorly resolved due to overlap with diamond window absorption. Differences between the spectra of H2O and D2O are discussed.

Optoelectronic methods in potential application in monitoring of environmental conditions

NASA Astrophysics Data System (ADS)

Mularczyk-Oliwa, Monika; Bombalska, Aneta; Kwaśny, Mirosław; Kopczyński, Krzysztof; Włodarski, Maksymilian; Kaliszewski, Miron; Kostecki, Jerzy

2016-12-01

Allergic rhinitis, also known as hay fever is a type of inflammation which occurs when the immune system overreacts to allergens in the air. It became the most common disease among people. It became important to monitor air content for the presence of a particular type of allergen. For the purposes of environmental monitoring there is a need to widen the group of traditional methods of identification of pollen for faster and more accurate research systems. The aim of the work was the characterization and classification of certain types of plant pollens by using laser optical methods, which were supported by the chemmometrics. Several species of pollen were examined, for which a database of spectral characteristics was created, using LIF, Raman scattering and FTIR methods. Spectral database contains characteristics of both common allergens and pollen of minor importance. Based on registered spectra, statistical analysis was made, which allows the classification of the tested pollen species. For the study of the emission spectra Nd:YAG laser was used with the fourth harmonic generation (266 nm) and GaN diode laser (375 nm). For Raman scattering spectra spectrometer Nicolet IS-50 with a excitation wavelength of 1064 nm was used. The FTIR spectra, recorded in the mid infrared1 range (4000-650 cm-1) were collected with use of transmission mode (KBr pellet), ATR and DRIFT.

FTS Spectra from the Mayall 4-m Telescope, 1975-1995

NASA Astrophysics Data System (ADS)

Pilachowski, Catherine A.; Hinkle, Kenneth H.; Young, Michael; Dennis, Harold; Gopu, Arvind; Henschel, Robert; Hayashi, Soichi

2017-01-01

The complete archive of spectra obtained with the Fourier Transform Spectrometers in use at the Mayall 4m telescope at the Kitt Peak National Observatory from 1975 through 1995 is now available to the community. The archive is hosted at Indiana University Bloomington, and includes nearly 10,000 individual spectra of more than 800 different astronomical sources. The FTS produced spectra in the wavelength regime from roughly 0.9 to 5 microns (11,000 to 2000 cm-1), mostly at relatively high spectral resolution. The archive can be searched to identify specific spectra of interest, and the spectra can be viewed online and downloaded in FITS format for analysis. Once a spectrum of interest has been identified, all spectra taken on the same date are provided to allow users to identify appropriate hot star spectra for telluric line division.The archive can be accessed on the web at https://sparc.sca.iu.edu.

Correcting the extended-source calibration for the Herschel-SPIRE Fourier-transform spectrometer

NASA Astrophysics Data System (ADS)

Valtchanov, I.; Hopwood, R.; Bendo, G.; Benson, C.; Conversi, L.; Fulton, T.; Griffin, M. J.; Joubaud, T.; Lim, T.; Lu, N.; Marchili, N.; Makiwa, G.; Meyer, R. A.; Naylor, D. A.; North, C.; Papageorgiou, A.; Pearson, C.; Polehampton, E. T.; Scott, J.; Schulz, B.; Spencer, L. D.; van der Wiel, M. H. D.; Wu, R.

2018-03-01

We describe an update to the Herschel-Spectral and Photometric Imaging Receiver (SPIRE) Fourier-transform spectrometer (FTS) calibration for extended sources, which incorporates a correction for the frequency-dependent far-field feedhorn efficiency, ηff. This significant correction affects all FTS extended-source calibrated spectra in sparse or mapping mode, regardless of the spectral resolution. Line fluxes and continuum levels are underestimated by factors of 1.3-2 in thespectrometer long wavelength band (447-1018 GHz; 671-294 μm) and 1.4-1.5 in the spectrometer short wavelength band (944-1568 GHz; 318-191 μm). The correction was implemented in the FTS pipeline version 14.1 and has also been described in the SPIRE Handbook since 2017 February. Studies based on extended-source calibrated spectra produced prior to this pipeline version should be critically reconsidered using the current products available in the Herschel Science Archive. Once the extended-source calibrated spectra are corrected for ηff, the synthetic photometry and the broad-band intensities from SPIRE photometer maps agree within 2-4 per cent - similar levels to the comparison of point-source calibrated spectra and photometry from point-source calibrated maps. The two calibration schemes for the FTS are now self-consistent: the conversion between the corrected extended-source and point-source calibrated spectra can be achieved with the beam solid angle and a gain correction that accounts for the diffraction loss.

Vibrational and spectroscopic investigation on the structure of 5H-dibenzo[b,f]azipine-5-carboxamide

NASA Astrophysics Data System (ADS)

Muthu, S.; Renuga, S.

2013-10-01

Fourier transform Raman and Fourier transform infrared spectra of 5H-dibenzo[b,f]azepine-5-carboxamide were recorded in the regions 4000-100 cm-1 and 4000-400 cm-1 respectively in the solid phase. 5H-dibenzo[b,f]azepine-5-carboxamide is typically used for the treatment of seizure disorders and neuropathic pain. The equilibrium geometry harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by density functional B3LYP/6-31G(d,p) method. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated Potential energy distribution (PED). The thermodynamic functions of the title compound were also performed at the above methods and basis set. A detailed interpretation of the infrared and Raman spectra of 5H-dibenzo[b,f]azepine-5-carboxamide is reported. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The linear polarizability (α) and the first order hyperpolarizability (β) values of the investigated molecule have been computed using DFT quantum mechanical calculations. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The observed and calculated wave numbers are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed spectra.

An algorithm to compute the sequency ordered Walsh transform

NASA Technical Reports Server (NTRS)

Larsen, H.

1976-01-01

A fast sequency-ordered Walsh transform algorithm is presented; this sequency-ordered fast transform is complementary to the sequency-ordered fast Walsh transform introduced by Manz (1972) and eliminating gray code reordering through a modification of the basic fast Hadamard transform structure. The new algorithm retains the advantages of its complement (it is in place and is its own inverse), while differing in having a decimation-in time structure, accepting data in normal order, and returning the coefficients in bit-reversed sequency order. Applications include estimation of Walsh power spectra for a random process, sequency filtering and computing logical autocorrelations, and selective bit reversing.

COMPARISON OF AN INNOVATIVE NONLINEAR ALGORITHM TO CLASSICAL LEAST SQUARES FOR ANALYZING OPEN-PATH FOURIER TRANSFORM INFRARED SPECTRA COLLECTED AT A CONCENTRATED SWINE PRODUCTION FACILITY

EPA Science Inventory

Open-path Fourier transform infrared (OP/FTIR) spectrometry was used to measure the concentrations of ammonia, methane, and other atmospheric gases at an integrated swine production facility. The concentration-pathlength products of the target gases at this site often exceeded th...

APPLICATION OF STANDARDIZED QUALITY CONTROL PROCEDURES TO OPEN-PATH FOURIER TRANSFORM INFRARED DATA COLLECTED AT A CONCENTRATED SWINE PRODUCTION FACILITY

EPA Science Inventory

Open-path Fourier transform infrared (OP/FT-IR) spectrometry was used to measure the concentrations of ammonia, methane, and other atmospheric eases at a concentrated swine production facility. A total of 2200 OP/FT-IR spectra were acquired along nine different monitoring paths d...

Roughness-controlled self-assembly of mannitol/LB agar microparticles by polymorphic transformation for pulmonary drug delivery.

PubMed

Zhang, Fengying; Ngoc, Nguyen Thi Quynh; Tay, Bao Hui; Mendyk, Aleksander; Shao, Yu-Hsuan; Lau, Raymond

2015-01-05

Novel roughness-controlled mannitol/LB Agar microparticles were synthesized by polymorphic transformation and self-assembly method using hexane as the polymorphic transformation reagent and spray-dried mannitol/LB Agar microparticles as the starting material. As-prepared microparticles were characterized by Fourier transform infrared spectra (FTIR), X-ray diffraction spectra (XRD), differential scanning calorimetry (DSC), scanning electron microscopy (SEM), thermal gravimetric analysis (TGA), and Andersen Cascade Impactor (ACI). The XRD and DSC results indicate that after immersing spray-dried mannitol/LB Agar microparticles in hexane, β-mannitol was completely transformed to α-mannitol in 1 h, and all the δ-mannitol was transformed to α form after 14 days. SEM shows that during the transformation the nanobelts on the spray-dried mannitol/LB Agar microparticles become more dispersed and the contour of the individual nanobelts becomes more noticeable. Afterward, the nanobelts self-assemble to nanorods and result in rod-covered mannitol/LB Agar microparticles. FTIR indicates new hydrogen bonds were formed among mannitol, LB Agar, and hexane. SEM images coupled with image analysis software reveal that different surface morphology of the microparticles have different drug adhesion mechanisms. Comparison of ACI results and image analysis of SEM images shows that an increase in the particle surface roughness can increase the fine particle fractions (FPFs) using the rod-covered mannitol microparticles as drug carriers. Transformed microparticles show higher FPFs than commercially available lactose carriers. An FPF of 28.6 ± 2.4% was achieved by microparticles transformed from spray-dried microparticles using 2% mannitol(w/v)/LB Agar as feed solution. It is comparable to the highest FPF reported in the literature using lactose and spray-dried mannitol as carriers.

Dependence of the electronic absorption spectra of aqueous solutions of iodine monochloride on the conditions of dilution and storage time

NASA Astrophysics Data System (ADS)

Klyubin, V. V.; Klyubina, K. A.; Makovetskaya, K. N.

2017-04-01

The electronic absorption spectra of aqueous solutions of iodine monochloride ICl are studied. The spectra of as-prepared solutions display the absorption band associated with hydrated ICl molecules. An additional band indicating that molecular iodine was formed in the solution emerges in the spectrum as dissolution takes place. Only the band belonging to iodine monochloride remains in the absorption spectra, and no additional bands appear after chloride anions Cl- are added to the solution. The absorption spectrum becomes more complex when ICl is dissolved in an alkaline medium. The band belonging to molecular iodine emerges in the spectra at low alkali concentrations, while being transformed to other shorter-wavelength bands at high alkali concentrations (pH ≥ 12).

Identification of coffee bean varieties using hyperspectral imaging: influence of preprocessing methods and pixel-wise spectra analysis.

PubMed

Zhang, Chu; Liu, Fei; He, Yong

2018-02-01

Hyperspectral imaging was used to identify and to visualize the coffee bean varieties. Spectral preprocessing of pixel-wise spectra was conducted by different methods, including moving average smoothing (MA), wavelet transform (WT) and empirical mode decomposition (EMD). Meanwhile, spatial preprocessing of the gray-scale image at each wavelength was conducted by median filter (MF). Support vector machine (SVM) models using full sample average spectra and pixel-wise spectra, and the selected optimal wavelengths by second derivative spectra all achieved classification accuracy over 80%. Primarily, the SVM models using pixel-wise spectra were used to predict the sample average spectra, and these models obtained over 80% of the classification accuracy. Secondly, the SVM models using sample average spectra were used to predict pixel-wise spectra, but achieved with lower than 50% of classification accuracy. The results indicated that WT and EMD were suitable for pixel-wise spectra preprocessing. The use of pixel-wise spectra could extend the calibration set, and resulted in the good prediction results for pixel-wise spectra and sample average spectra. The overall results indicated the effectiveness of using spectral preprocessing and the adoption of pixel-wise spectra. The results provided an alternative way of data processing for applications of hyperspectral imaging in food industry.

Zero-crossing sampling of Fourier-transform interferograms and spectrum reconstruction using the real-zero interpolation method.

PubMed

Minami, K; Kawata, S; Minami, S

1992-10-10

The real-zero interpolation method is applied to a Fourier-transformed infrared (FT-IR) interferogram. With this method an interferogram is reconstructed from its zero-crossing information only, without the use of a long-word analog-to-digital converter. We installed a phase-locked loop circuit into an FT-IR spectrometer for oversampling the interferogram. Infrared absorption spectra of polystyrene and Mylar films were measured as binary interferograms by the FT-IR spectrometer, which was equipped with the developed circuits, and their Fourier spectra were successfully reconstructed. The relationship of the oversampling ratio to the dynamic range of the reconstructed interferogram was evaluated through computer simulations. We also discuss the problems of this method for practical applications.

Identification Of Fatty Acid Isomers By Gas Chromatography / Matrix Isolation / Fourier Transform Infrared Spectroscopy

NASA Astrophysics Data System (ADS)

Mossoba, Magdi M.; McDonald, Richard E.; Chen, Jo-Yun T.; Page, Samuel W.

1989-12-01

Geometric and positional isomers of fatty acid methyl esters (FAME) derived from hydrogenated soybean oil and margarines were separated by silver nitrate-thin layer chromatography (AgNO3-TLC) followed by capillary gas chromatography (GC) and identified by matrix isolation / Fourier transform infrared (MI/FTIR) spectroscopyi,2. Because of the high specificity of the MI technique, it was possible to distinguish between different 18-carbon aliphatic chains of FAME positional isomers with cis or trans configuration, and to determine their degree of unsaturation. For the first time mid-IR spectra were observed for methylene-interrupted or isolated trans, trans or cis/ trans C18 FAME positional isomers. These spectra could be readily differentiated based on unique MI/FTIR spectral characteristics.

Fourier transform infrared emission spectra of MnH and MnD

NASA Astrophysics Data System (ADS)

Gordon, Iouli E.; Appadoo, Dominique R. T.; Shayesteh, Alireza; Walker, Kaley A.; Bernath, Peter F.

2005-01-01

Fourier transform infrared emission spectra of MnH and MnD were observed in the ground X7Σ + electronic state. The vibration-rotation bands from v = 1 → 0 to v = 3 → 2 for MnH and from v = 1 → 0 to v = 4 → 3 for MnD were recorded at an instrumental resolution of 0.0085 cm -1. Spectroscopic constants were determined for each vibrational level and equilibrium constants were found from a Dunham-type fit. The equilibrium vibrational constant ( ωe) for MnH was found to be 1546.84518(65) cm -1, the equilibrium rotational constant ( Be) is 5.6856789(103) cm -1 and the eqilibrium bond distance ( re) was determined to be 1.7308601(47) Å.

Reference ultraviolet wavelengths of CrIII measured by Fourier transform spectrometry

NASA Astrophysics Data System (ADS)

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

2008-10-01

We report CrIII ultraviolet (UV) transition wavelengths measured using a high-resolution Fourier transform spectrometer (FTS), for the first time, available for use as wavelength standards. The doubly ionized iron group element spectra dominate the observed opacity of hot B stars in the UV, and improved, accurate, wavelengths are required for the analysis of astronomical spectra. The spectrum was excited using a chromium-neon Penning discharge lamp and measured with the Imperial College vacuum ultraviolet FTS. 140 classified 3d34s-3d34p CrIII transition lines, in the spectral range 38000 to 49000 cm-1 (2632 to 2041 Å), the strongest having wavelength uncertainties less than one part in 107, are presented.

Use of Isobestic and Isoemission Points in Absorption and Luminescence Spectra for Study of the Transformation of Radiation Defects in Lithium Fluoride

NASA Astrophysics Data System (ADS)

Voitovich, A. P.; Kalinov, V. S.; Stupak, A. P.; Runets, L. P.

2015-03-01

Isobestic and isoemission points are recorded in the combined absorption and luminescence spectra of two types of radiation defects involved in complex processes consisting of several simultaneous parallel and sequential reactions. These points are observed if a constant sum of two terms, each formed by the product of the concentration of the corresponding defect and a characteristic integral coefficient associated with it, is conserved. The complicated processes involved in the transformation of radiation defects in lithium fluoride are studied using these points. It is found that the ratio of the changes in the concentrations of one of the components and the reaction product remains constant in the course of several simultaneous reactions.

Dispersive Fourier transformation for megahertz detection of coherent stokes and anti-stokes Raman spectra

NASA Astrophysics Data System (ADS)

Bohlin, Alexis; Patterson, Brian D.; Kliewer, Christopher J.

2017-11-01

In many fields of study, from coherent Raman microscopy on living cells to time-resolved coherent Raman spectroscopy of gas-phase turbulence and combustion reaction dynamics, the need for the capability to time-resolve fast dynamical and nonrepetitive processes has led to the continued development of high-speed coherent Raman methods and new high-repetition rate laser sources, such as pulse-burst laser systems. However, much less emphasis has been placed on our ability to detect shot to shot coherent Raman spectra at equivalently high scan rates, across the kilohertz to megahertz regime. This is beyond the capability of modern scientific charge coupled device (CCD) cameras, for instance, as would be employed with a Czerny-Turner type spectrograph. As an alternative detection strategy with megahertz spectral detection rate, we demonstrate dispersive Fourier transformation detection of pulsed (∼90 ps) coherent Raman signals in the time-domain. Instead of reading the frequency domain signal out using a spectrometer and CCD, the signal is transformed into a time-domain waveform through dispersive Fourier transformation in a long single-mode fiber and read-out with a fast sampling photodiode and oscilloscope. Molecular O- and S-branch rotational sideband spectra from both N2 and H2 were acquired employing this scheme, and the waveform is fitted to show highly quantitative agreement with a molecular model. The total detection time for the rotational spectrum was 20 ns, indicating an upper limit to the detection frequency of ∼50 MHz, significantly faster than any other reported spectrally-resolved coherent anti-Stokes Raman detection strategy to date.

Monitoring Prepregs As They Cure

NASA Technical Reports Server (NTRS)

Young, P. R.; Gleason, J. R.; Chang, A. C.

1986-01-01

Quality IR spectra obtained in dynamic heating environment. New technique obtains quality infrared spectra on graphite-fiber-reinforced, polymeric-matrix-resin prepregs as they cure. Technique resulted from modification of diffuse reflectance/Fourier transform infrared (DR/FTIR) technique previously used to analyze environmentally exposed cured graphite composites. Technique contribute to better understanding of prepreg chemistry/temperature relationships and development of more efficient processing cycles for advanced materials.

On push-forward representations in the standard gyrokinetic model

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

Miyato, N., E-mail: miyato.naoaki@jaea.go.jp; Yagi, M.; Scott, B. D.

2015-01-15

Two representations of fluid moments in terms of a gyro-center distribution function and gyro-center coordinates, which are called push-forward representations, are compared in the standard electrostatic gyrokinetic model. In the representation conventionally used to derive the gyrokinetic Poisson equation, the pull-back transformation of the gyro-center distribution function contains effects of the gyro-center transformation and therefore electrostatic potential fluctuations, which is described by the Poisson brackets between the distribution function and scalar functions generating the gyro-center transformation. Usually, only the lowest order solution of the generating function at first order is considered to explicitly derive the gyrokinetic Poisson equation. This ismore » true in explicitly deriving representations of scalar fluid moments with polarization terms. One also recovers the particle diamagnetic flux at this order because it is associated with the guiding-center transformation. However, higher-order solutions are needed to derive finite Larmor radius terms of particle flux including the polarization drift flux from the conventional representation. On the other hand, the lowest order solution is sufficient for the other representation, in which the gyro-center transformation part is combined with the guiding-center one and the pull-back transformation of the distribution function does not appear.« less

Interpretation of FTIR spectra of polymers and Raman spectra of car paints by means of likelihood ratio approach supported by wavelet transform for reducing data dimensionality.

PubMed

Martyna, Agnieszka; Michalska, Aleksandra; Zadora, Grzegorz

2015-05-01

The problem of interpretation of common provenance of the samples within the infrared spectra database of polypropylene samples from car body parts and plastic containers as well as Raman spectra databases of blue solid and metallic automotive paints was under investigation. The research involved statistical tools such as likelihood ratio (LR) approach for expressing the evidential value of observed similarities and differences in the recorded spectra. Since the LR models can be easily proposed for databases described by a few variables, research focused on the problem of spectra dimensionality reduction characterised by more than a thousand variables. The objective of the studies was to combine the chemometric tools easily dealing with multidimensionality with an LR approach. The final variables used for LR models' construction were derived from the discrete wavelet transform (DWT) as a data dimensionality reduction technique supported by methods for variance analysis and corresponded with chemical information, i.e. typical absorption bands for polypropylene and peaks associated with pigments present in the car paints. Univariate and multivariate LR models were proposed, aiming at obtaining more information about the chemical structure of the samples. Their performance was controlled by estimating the levels of false positive and false negative answers and using the empirical cross entropy approach. The results for most of the LR models were satisfactory and enabled solving the stated comparison problems. The results prove that the variables generated from DWT preserve signal characteristic, being a sparse representation of the original signal by keeping its shape and relevant chemical information.

Rotation-vibration interactions in the spectra of polycyclic aromatic hydrocarbons: Quinoline as a test-case species

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

Pirali, O.; Gruet, S.; Institut des Sciences Moléculaires d’Orsay, UMR8214 CNRS – Université Paris-Sud, Bât. 210, 91405 Orsay cedex

2015-03-14

Polycyclic aromatic hydrocarbons (PAHs) are highly relevant for astrophysics as possible, though controversial, carriers of the unidentified infrared emission bands that are observed in a number of different astronomical objects. In support of radio-astronomical observations, high resolution laboratory spectroscopy has already provided the rotational spectra in the vibrational ground state of several molecules of this type, although the rotational study of their dense infrared (IR) bands has only recently become possible using a limited number of experimental set-ups. To date, all of the rotationally resolved data have concerned unperturbed spectra. We presently report the results of a high resolution studymore » of the three lowest vibrational states of quinoline C{sub 9}H{sub 7}N, an N-bearing naphthalene derivative. While the pure rotational ground state spectrum of quinoline is unperturbed, severe complications appear in the spectra of the ν{sub 45} and ν{sub 44} vibrational modes (located at about 168 cm{sup −1} and 178 cm{sup −1}, respectively). In order to study these effects in detail, we employed three different and complementary experimental techniques: Fourier-transform microwave spectroscopy, millimeter-wave spectroscopy, and Fourier-transform far-infrared spectroscopy with a synchrotron radiation source. Due to the high density of states in the IR spectra of molecules as large as PAHs, perturbations in the rotational spectra of excited states should be ubiquitous. Our study identifies for the first time this effect and provides some insights into an appropriate treatment of such perturbations.« less

Multiple Scattering Effects in EXAFS (Extended X-Ray Absorption Fine Structure): Comparison between Theory and Experiment for Pt Metal.

DTIC Science & Technology

1984-05-29

radial distribution and inverse transform of this range. The region commonly used for the inverse transform usually corresponds to the first or second...r-space and comparing it with the corresponding model function. Figure 5 shows the filtered spectra (k weighting), where the pe. 48 allowed inverse ... transform range was successively increased from the radial distance corresponding to the first shell to all the first four shells. There are no multiple

Nature and provenance of the Beishan Complex, southernmost Central Asian Orogenic Belt

NASA Astrophysics Data System (ADS)

Zheng, Rongguo; Li, Jinyi; Xiao, Wenjiao; Zhang, Jin

2018-03-01

The ages and origins of metasedimentary rocks, which were previously mapped as Precambrian, are critical in rebuilding the orogenic process and better understanding the Phanerozoic continental growth in the Central Asian Orogenic Belt (CAOB). The Beishan Complex was widely distributed in the southern Beishan Orogenic Collage, southernmost CAOB, and their ages and tectonic affinities are still in controversy. The Beishan Complex was previously proposed as fragments drifted from the Tarim Craton, Neoproterozoic Block or Phanerozoic accretionary complex. In this study, we employ detrital zircon age spectra to constrain ages and provenances of metasedimentary sequences of the Beishan Complex in the Chuanshanxun area. The metasedimentary rocks here are dominated by zircons with Paleoproterozoic-Mesoproterozoic age ( 1160-2070 Ma), and yield two peak ages at 1454 and 1760 Ma. One sample yielded a middle Permian peak age (269 Ma), which suggests that the metasedimentary sequences were deposited in the late Paleozoic. The granitoid and dioritic dykes, intruding into the metasedimentary sequences, exhibit zircon U-Pb ages of 268 and 261 Ma, respectively, which constrain the minimum deposit age of the metasedimentary sequences. Zircon U-Pb ages of amphibolite (274 and 216 Ma) indicate that they might be affected by multi-stage metamorphic events. The Beishan Complex was not a fragment drifted from the Tarim Block or Dunhuang Block, and none of cratons or blocks surrounding Beishan Orogenic Collage was the sole material source of the Beishan Complex due to obviously different age spectra. Instead, 1.4 Ga marginal accretionary zones of the Columbia supercontinent might have existed in the southern CAOB, and may provide the main source materials for the sedimentary sequences in the Beishan Complex.

Travelling-wave ion mobility mass spectrometry and negative ion fragmentation of hybrid and complex N-glycans

PubMed Central

Harvey, David J.; Scarff, Charlotte A.; Edgeworth, Matthew; Pagel, Kevin; Thalassinos, Konstantinos; Struwe, Weston B.; Crispin, Max; Scrivens, Jim

2016-01-01

Nitrogen cross sections of hybrid and complex glycans released from the glycoproteins IgG, gp120 (from human immunodeficiency virus), ovalbumin, α1-acid glycoprotein, thyroglobulin and fucosylated glycoproteins from the human parotid gland were measured with a travelling-wave ion mobility mass spectrometer using dextran as the calibrant. The utility of this instrument for isomer separation was also investigated. Some isomers, such as Man3GlcNAc3 from chicken ovalbumin and Man3GlcNAc3Fuc1 from thyroglobulin could be partially resolved and identified by their negative ion fragmentation spectra. Several other larger glycans, however, although existing as isomers, produced only asymmetric rather than separated arrival time distributions (ATDs). Nevertheless, in these cases, isomers could often be detected by plotting extracted fragment ATDs of diagnostic fragment ions from the negative ion spectra obtained in the transfer cell of the Waters Synapt mass spectrometer. Coincidence in the drift times of all fragment ions with an overall asymmetric ATD profile usually suggested that separations were due to conformers or anomers, whereas symmetrical ATDs of fragments showing differences in drift times indicated isomer separation. Although some significant differences in cross sections were found for the smaller isomeric glycans, the differences found for the larger compounds were usually too small to be analytically useful. Possible correlations between cross sections and structural types were also investigated and it was found that complex glycans tended to have slightly smaller cross sections than high-mannose glycans of comparable molecular weight. In addition, biantennary glycans containing a core fucose and/or a bisecting GlcNAc residue fell on different mobility-m/z trend lines to those glycans not so substituted with both of these substituents contributing to larger cross sections. PMID:27477117

Application of wavelet packet transform to compressing Raman spectra data

NASA Astrophysics Data System (ADS)

Chen, Chen; Peng, Fei; Cheng, Qinghua; Xu, Dahai

2008-12-01

Abstract The Wavelet transform has been established with the Fourier transform as a data-processing method in analytical fields. The main fields of application are related to de-noising, compression, variable reduction, and signal suppression. Raman spectroscopy (RS) is characterized by the frequency excursion that can show the information of molecule. Every substance has its own feature Raman spectroscopy, which can analyze the structure, components, concentrations and some other properties of samples easily. RS is a powerful analytical tool for detection and identification. There are many databases of RS. But the data of Raman spectrum needs large space to storing and long time to searching. In this paper, Wavelet packet is chosen to compress Raman spectra data of some benzene series. The obtained results show that the energy retained is as high as 99.9% after compression, while the percentage for number of zeros is 87.50%. It was concluded that the Wavelet packet has significance in compressing the RS data.

[Study of the stability of pyrimido-[5,4-e]-1,2,4-triazine antibiotics in acid-base media by NMR spectroscopy].

PubMed

Esipov, S E; Chernyshev, A I; Shorshnev, S V; Iakushkina, N I; Antonovskiĭ, V L

1985-02-01

A comparative study of the NMR 1H and 13C spectra of reumycin, fervenulin and xanthothricin in aqueous acid-base media showed that at pH or pD ranging from 8.0 to 1.0 the antibiotics were chemically stable. By the ratio of the 1H and 13C chemical shifts of reumycin at pH 4.0-10.0 the pKa values of this antibiotic were determined: 6.7 in aqueous (D2O) solution and 8.76 in dimethylsulfoxide media. Alkalization of the solutions of reumycin (pH 12.0), fervenulin (pH 9.0) and xanthothricin (pH 8.0) resulted in irreversible chemical transformation of the antibiotics. The analysis of the chemical shifts in the PMR spectra of the transformation products revealed transformation of the uracil ring in reumycin and uracil and triazine rings in fervenulin and xanthothricin. Alkalization of the xanthothricin solutions resulted also in demethylation with formation of reumycin.

Supramolecule-to-Supramolecule Transformations of Coordination-Driven Self-Assembled Polygons

PubMed Central

Zhao, Liang; Northrop, Brian H.; Stang, Peter J.

2009-01-01

Two types of supramolecular transformations, wherein a self-assembled Pt(II)-pyridyl metal-organic polygon is controllably converted into an alternative polygon, have been achieved through the reaction between cobalt carbonyl and the acetylene moiety of a dipyridyl donor ligand. A [6+6] hexagon is transformed into two [3+3] hexagons and a triangle-square mixture is converted into [2+2] rhomboids. 1H and 31P NMR spectra are used to track the transformation process and evaluate the yield of new self-assembled polygons. Such transformed species are identified by electrospray ionization (ESI) mass spectrometry. This new kind of supramolecule-to-supramolecule transformations provides a viable means for constructing, and then converting, new self-assembled polygons. PMID:18702485

Determination of diosmin in pharmaceutical formulations using Fourier transform infrared spectrophotometry

PubMed Central

Bunaciu, Andrei A.; Udristioiu, Gabriela Elena; Ruţă, Lavinia L.; Fleschin, Şerban; Aboul-Enein, Hassan Y.

2009-01-01

A Fourier transform infrared (FT-IR) spectrometric method was developed for the rapid, direct measurement of diosmin in different pharmaceutical drugs. Conventional KBr-spectra were compared for best determination of active substance in commercial preparations. The Beer–Lambert law and two chemometric approaches, partial least squares (PLS) and principal component regression (PCR+) methods, were tried in data processing. PMID:23960715

[A wavelet-transform-based method for the automatic detection of late-type stars].

PubMed

Liu, Zhong-tian; Zhao, Rrui-zhen; Zhao, Yong-heng; Wu, Fu-chao

2005-07-01

The LAMOST project, the world largest sky survey project, urgently needs an automatic late-type stars detection system. However, to our knowledge, no effective methods for automatic late-type stars detection have been reported in the literature up to now. The present study work is intended to explore possible ways to deal with this issue. Here, by "late-type stars" we mean those stars with strong molecule absorption bands, including oxygen-rich M, L and T type stars and carbon-rich C stars. Based on experimental results, the authors find that after a wavelet transform with 5 scales on the late-type stars spectra, their frequency spectrum of the transformed coefficient on the 5th scale consistently manifests a unimodal distribution, and the energy of frequency spectrum is largely concentrated on a small neighborhood centered around the unique peak. However, for the spectra of other celestial bodies, the corresponding frequency spectrum is of multimodal and the energy of frequency spectrum is dispersible. Based on such a finding, the authors presented a wavelet-transform-based automatic late-type stars detection method. The proposed method is shown by extensive experiments to be practical and of good robustness.

HF produced ionospheric electron density irregularities diagnosed by UHF radio star scintillations

NASA Technical Reports Server (NTRS)

Frey, A.; Gordon, W. E.

1982-01-01

Three observations of radio star intensity fluctuations at UHF are reported for HF ionospheric modification experiments carried out at the Arecibo Observatory. Two observations at 430 MHz and one at 1400 MHz suggest that the the thin phase screen theory is a good approximation to the observed power spectra. It is noted, however, that the theory has to be extended to include antenna filtering. This type of filtering is important for UHF radio star scintillations since the antenna usually has a narrow beamwidth. HF power densities of less than 37 microwatts/sq m incident on the ionosphere give rise to electron density irregularities larger than 13% of the ambient density (at 260 km) having scale sizes of approximately 510 m perpendicular to the geomagnetic field. The irregularities are found to form within 20-25 s after the HF power is turned on. The drift velocities of the irregularities can be estimated from the observed power spectra.

Trapped Ring Current Ion Dynamics During the 17-18 March 2015 Geomagnetic Storm Obtained from TWINS ENA Images

NASA Astrophysics Data System (ADS)

Perez, J. D.; Goldstein, J.; McComas, D. J.; Valek, P. W.; Fok, M. C. H.; Hwang, K. J.

2015-12-01

On 17-18 March 2015, there was a large (minimum SYM/H < -200 nT) geomagnetic storm. The Two Wide-Angle Imaging Neutral Atom Spectrometers (TWINS) mission, the first stereoscopic ENA magnetospheric imager, provides global images of the inner magnetosphere from which global distributions of ion flux, energy spectra, and pitch angle distributions are obtained. We will show how the observed ion pressure correlates with SYM/H. Examples of multiple peaks in the ion spatial distribution which may be due to multiple injections and/or energy and pitch angle dependent drift will be illustrated. Energy spectra will be shown to be non-Maxwellian, frequently having two peaks, one in the 10 keV range and another near 40 keV. Pitch angle distributions will be shown to have generally perpendicular anisotropy and that this can be time, space and energy dependent. The results are consistent with Comprehensive Inner Magnetosphere-Ionosphere (CIMI) model simulations.

Ambient and Wake Turbulence Measurements at Marine Energy Sites from a Five Beam AD2CP

NASA Astrophysics Data System (ADS)

Guerra, M. A.; Thomson, J. M.

2016-02-01

Ambient turbulence at hydrokinetic energy sites is a key input for turbine design and for their performance determination. Added turbulence from rotating blades to the flow affects the environment surrounding the turbine and has an impact in turbine array distribution. We present two approaches of turbulence measurements: stationary and drifting. Stationary measurements allow for time and frequency analysis of turbulent velocities, while drifting measurements give a spatial characterization of turbulence. For both approaches we used the new five beam Nortek Signature AD2CP. This instrument captures turbulent flow along the water column at high sampling rates (8 Hz) with low Doppler noise level; the use of five beams also makes it possible to fully calculate the Reynolds Stresses. Both sets of measurements require Doppler noise removal for consistent results. Stationary measurements of ambient turbulence were carried out in Admiralty Inlet, WA, in May 2015. The Signature was deployed up looking on a sea spider tripod in a 50 m depth tidal channel during two tidal cycles. This data set allowed us to characterize the turbulence in terms of spectra and Reynolds Stresses in order to evaluate the turbulent kinetic energy balance along the water column and to compare results to other tidal energy sites with similar characteristics where turbulence measurements were taken as well. Drifting measurements of ambient and wake turbulence were conducted in the vicinity of the ORPC RivGen® turbine deployed on the Kvichak River in Alaska in July 2015. The Signature was mounted down looking onboard an anchor buoy equipped with two GPS data receivers for georefference. The cross-sectional river span was covered by releasing the drifter at different positions across the river. More than 300 drifts were performed to spatially characterize turbulence before and after turbine's deployment and grid connection. Results indicate an increased turbulent wake extending up to 75 m downstream the turbine, while a surface velocity deficit is observed more than 200 m downstream the turbine.

Audible thunder characteristic and the relation between peak frequency and lightning parameters

NASA Astrophysics Data System (ADS)

Yuhua, Ouyang; Ping, Yuan

2012-02-01

In recent summers, some natural lightning optical spectra and audible thunder signals were observed. Twelve events on 15 August 2008 are selected as samples since some synchronizing information about them are obtained, such as lightning optical spectra, surface E-field changes, etc. By using digital filter and Fourier transform, thunder frequency spectra in observation location have been calculated. Then the two main propagation effects, finite amplitude propagation and attenuation by air, are calculated. Upon that we take the test thunder frequency spectra and work backward to recalculate the original frequency spectra near generation location. Thunder frequency spectra and the frequency distribution varying with distance are researched. According to the theories on plasma, the channel temperature and electron density are further calculated by transition parameters of lines in lightning optical spectra. Pressure and the average ionization degree of each discharge channel are obtained by using Saha equations, charge conservation equations and particle conservation equations. Moreover, the relationship between the peak frequency of each thunder and channel parameters of the lightning is studied.

On the Identification of Rayon/Viscose as a Major Fraction of Microplastics in the Marine Environment: Discrimination between Natural and Manmade Cellulosic Fibers Using Fourier Transform Infrared Spectroscopy

PubMed Central

Comnea-Stancu, Ionela Raluca; Wieland, Karin; Ramer, Georg; Schwaighofer, Andreas

2016-01-01

This work was sparked by the reported identification of man-made cellulosic fibers (rayon/viscose) in the marine environment as a major fraction of plastic litter by Fourier transform infrared (FT-IR) transmission spectroscopy and library search. To assess the plausibility of such findings, both natural and man-made fibers were examined using FT-IR spectroscopy. Spectra acquired by transmission microscopy, attenuated total reflection (ATR) microscopy, and ATR spectroscopy were compared. Library search was employed and results show significant differences in the identification rate depending on the acquisition method of the spectra. Careful selection of search parameters and the choice of spectra acquisition method were found to be essential for optimization of the library search results. When using transmission spectra of fibers and ATR libraries it was not possible to differentiate between man-made and natural fibers. Successful differentiation of natural and man-made cellulosic fibers has been achieved for FT-IR spectra acquired by ATR microscopy and ATR spectroscopy, and application of ATR libraries. As an alternative, chemometric methods such as unsupervised hierarchical cluster analysis, principal component analysis, and partial least squares-discriminant analysis were employed to facilitate identification based on intrinsic relationships of sample spectra and successful discrimination of the fiber type could be achieved. Differences in the ATR spectra depending on the internal reflection element (Ge versus diamond) were observed as expected; however, these did not impair correct classification by chemometric analysis. Moreover, the effects of different levels of humidity on the IR spectra of natural and man-made fibers were investigated, too. It has been found that drying and re-humidification leads to intensity changes of absorption bands of the carbohydrate backbone, but does not impair the identification of the fiber type by library search or cluster analysis. PMID:27650982

Spectra Transfer Between a Fourier Transform Near-Infrared Laboratory and a Miniaturized Handheld Near-Infrared Spectrometer.

PubMed

Hoffmann, Uwe; Pfeifer, Frank; Hsuing, Chang; Siesler, Heinz W

2016-05-01

The aim of this contribution is to demonstrate the transfer of spectra that have been measured on two different laboratory Fourier transform near-infrared (FT-NIR) spectrometers to the format of a handheld instrument by measuring only a few samples with both spectrometer types. Thus, despite the extreme differences in spectral range and resolution, spectral data sets that have been collected and quantitative as well as qualitative calibrations that have been developed thereof, respectively, over a long period on a laboratory instrument can be conveniently transferred to the handheld system. Thus, the necessity to prepare completely new calibration samples and the effort required to develop calibration models when changing hardware platforms is minimized. The enabling procedure is based on piecewise direct standardization (PDS) and will be described for the data sets of a quantitative and a qualitative application case study. For this purpose the spectra measured on the FT-NIR laboratory spectrometers were used as "master" data and transferred to the "target" format of the handheld instrument. The quantitative test study refers to transmission spectra of three-component liquid solvent mixtures whereas the qualitative application example encompasses diffuse reflection spectra of six different current polymers. To prove the performance of the transfer procedure for quantitative applications, partial least squares (PLS-1) calibrations were developed for the individual components of the solvent mixtures with spectra transferred from the master to the target instrument and the cross-validation parameters were compared with the corresponding parameters obtained for spectra measured on the master and target instruments, respectively. To test the retention of the discrimination ability of the transferred polymer spectra sets principal component analyses (PCAs) were applied exemplarily for three of the six investigated polymers and their identification was demonstrated by Mahalanobis distance plots for all polymers. © The Author(s) 2016.

Pattern recognition and classification of vibrational spectra by artificial neural networks

NASA Astrophysics Data System (ADS)

Yang, Husheng

1999-10-01

A drawback of current open-path Fourier transform infrared (OP/FT-IR) systems is that they need a human expert to determine those compounds that may be quantified from a given spectrum. In this study, three types of artificial neural networks were used to alleviate this problem. Firstly, multi-layer feed-forward neural networks were used to automatically recognize compounds in an OP/FT-IR spectrum. Each neural network was trained to recognize one compound in the presence of up to ten interferents in an OP/FT-IR spectrum. The networks were successfully used to recognize five alcohols and two chlorinated compounds in field-measured controlled-release OP/FT-IR spectra of mixtures of these compounds. It has also been demonstrated that a neural network could correctly identify a spectrum in the presence of an interferent that was not included in the training set and could also reject interferents it has not seen before. Secondly, the possibility of using one- and two- dimensional Kohonen self-organizing maps (SOMs) to recognize similarities in low-resolution vapor-phase infrared spectra without any additional information has been investigated. Both full-range reference spectra and open-path window reference spectra were used to train the networks and the trained networks were then used to classify the reference spectra into several groups. The results showed that the SOMs obtained from the two different training sets were quite different, and it is more appropriate to use the second SOM in OP/FT-IR spectrometry. Thirdly, vapor-phase FT-IR reference spectra of five alcohols along with four baseline spectra were encoded as prototype vectors for a Hopfield network. Inclusion of the baseline spectra allowed the network to classify spectra as unknowns, when the reference spectra of these compounds were not stored as prototype vectors in the network. The network could identify each of the 5 alcohols correctly even in the presence of noise and interfering compounds. Finally, one- and two-dimensional Kohonen SOMs were also successfully used for the unsupervised differentiation of the Fourier transform Raman spectra of hardwoods from softwoods. A semi-quantitative method that is based on the Euclidean distances of the weight matrix has been developed to assist the automatic clustering of the neurons in a two-dimensional SOM.

Spectroscopie par transformee de fourier des spectres etroits: application aux interferometres statiques

NASA Astrophysics Data System (ADS)

Vermande, P.; Gilard, O.; Rosak, A.

2017-11-01

The Fourier transform spectrometry is useful to obtain optical spectra with high resolution. But in case of narrow band spectra, the number of sample become very important, related to the useful information (the sampling is proportional to the higher wavelength). By changing the sampling, it is possible to obtain narrow band spectra with far less samples. With fewer samples, static interferometers become possible to use. So with these two ideas (a better sampling and static interferometer) we can build a very simple, compact, and static instrument. We will show several possible application of this instrument.

Phase-sensitive spectral estimation by the hybrid filter diagonalization method.

PubMed

Celik, Hasan; Ridge, Clark D; Shaka, A J

2012-01-01

A more robust way to obtain a high-resolution multidimensional NMR spectrum from limited data sets is described. The Filter Diagonalization Method (FDM) is used to analyze phase-modulated data and cast the spectrum in terms of phase-sensitive Lorentzian "phase-twist" peaks. These spectra are then used to obtain absorption-mode phase-sensitive spectra. In contrast to earlier implementations of multidimensional FDM, the absolute phase of the data need not be known beforehand, and linear phase corrections in each frequency dimension are possible, if they are required. Regularization is employed to improve the conditioning of the linear algebra problems that must be solved to obtain the spectral estimate. While regularization smoothes away noise and small peaks, a hybrid method allows the true noise floor to be correctly represented in the final result. Line shape transformation to a Gaussian-like shape improves the clarity of the spectra, and is achieved by a conventional Lorentzian-to-Gaussian transformation in the time-domain, after inverse Fourier transformation of the FDM spectra. The results obtained highlight the danger of not using proper phase-sensitive line shapes in the spectral estimate. The advantages of the new method for the spectral estimate are the following: (i) the spectrum can be phased by conventional means after it is obtained; (ii) there is a true and accurate noise floor; and (iii) there is some indication of the quality of fit in each local region of the spectrum. The method is illustrated with 2D NMR data for the first time, but is applicable to n-dimensional data without any restriction on the number of time/frequency dimensions. Copyright © 2011. Published by Elsevier Inc.

Transient binding of CO to Cu(B) in cytochrome c oxidase is dynamically linked to structural changes around a carboxyl group: a time-resolved step-scan Fourier transform infrared investigation.

PubMed Central

Heitbrink, Dirk; Sigurdson, Håkan; Bolwien, Carsten; Brzezinski, Peter; Heberle, Joachim

2002-01-01

The redox-driven proton pump cytochrome c oxidase is that enzymatic machinery of the respiratory chain that transfers electrons from cytochrome c to molecular oxygen and thereby splits molecular oxygen to form water. To investigate the reaction mechanism of cytochrome c oxidase on the single vibrational level, we used time-resolved step-scan Fourier transform infrared spectroscopy and studied the dynamics of the reduced enzyme after photodissociation of bound carbon monoxide across the mid-infrared range (2300-950 cm(-1)). Difference spectra of the bovine complex were obtained at -20 degrees C with 5 micros time resolution. The data demonstrate a dynamic link between the transient binding of CO to Cu(B) and changes in hydrogen bonding at the functionally important residue E(I-286). Variation of the pH revealed that the pK(a) of E(I-286) is >9.3 in the fully reduced CO-bound oxidase. Difference spectra of cytochrome c oxidase from beef heart are compared with those of the oxidase isolated from Rhodobacter sphaeroides. The bacterial enzyme does not show the environmental change in the vicinity of E(I-286) upon CO dissociation. The characteristic band shape appears, however, in redox-induced difference spectra of the bacterial enzyme but is absent in redox-induced difference spectra of mammalian enzyme. In conclusion, it is demonstrated that the dynamics of a large protein complex such as cytochrome c oxidase can be resolved on the single vibrational level with microsecond Fourier transform infrared spectroscopy. The applied methodology provides the basis for future investigations of the physiological reaction steps of this important enzyme. PMID:11751290

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. Copyright © 2014 Elsevier B.V. All rights reserved.

Complete transformation of ZnO and CuO nanoparticles in ...

EPA Pesticide Factsheets

Here, we present evidence on complete transformation of ZnO and CuO nanoparticles, which are among the most heavily studied metal oxide particles, during 24 h in vitro toxicological testing with human T-lymphocytes. Synchrotron radiation-based X-ray absorption near edge structure (XANES) spectroscopy results revealed that Zn speciation profiles of 30 nm and 80 nm ZnO nanoparticles, and ZnSO4- exposed cells were almost identical with the prevailing species being Zn-cysteine. This suggests that ZnO nanoparticles are rapidly transformed during a standard in vitro toxicological assay, and are sequestered intracellularly, analogously to soluble Zn. Complete transformation of ZnO in the test conditions was further supported by almost identical Zn spectra in medium to which ZnO nanoparticles or ZnSO4 was added. Likewise, Cu XANES spectra for CuO and CuSO4-exposed cells and cell culture media were similar. These results together with our observation on similar toxicological profiles of ZnO and soluble Zn, and CuO and soluble Cu, underline the importance of dissolution and subsequent transformation of ZnO and CuO nanoparticles during toxicological testing and provide evidence that the nano-specific effect of ZnO and CuO nanoparticulates is negligible in this system. We strongly suggest to account for this aspect when interpreting the toxicological results of ZnO and CuO nanoparticles. Although a number of studies have discussed the transformation of nanoparticles during

On the Use of Fourier Transform Infrared (FT-IR) Spectroscopy and Synthetic Calibration Spectra to Quantify Gas Concentrations in a Fischer-Tropsch Catalyst System

NASA Technical Reports Server (NTRS)

Ferguson, Frank T.; Johnson, Natasha M.; Nuth, Joseph A., III

2015-01-01

One possible origin of prebiotic organic material is that these compounds were formed via Fischer-Tropsch-type (FTT) reactions of carbon monoxide and hydrogen on silicate and oxide grains in the warm, inner-solar nebula. To investigate this possibility, an experimental system has been built in which the catalytic efficiency of different grain-analog materials can be tested. During such runs, the gas phase above these grain analogs is sampled using Fourier transform infrared (FT-IR) spectroscopy. To provide quantitative estimates of the concentration of these gases, a technique in which high-resolution spectra of the gases are calculated using the high-resolution transmission molecular absorption (HITRAN) database is used. Next, these spectra are processed via a method that mimics the processes giving rise to the instrumental line shape of the FT-IR spectrometer, including apodization, self-apodization, and broadening due to the finite resolution. The result is a very close match between the measured and computed spectra. This technique was tested using four major gases found in the FTT reactions: carbon monoxide, methane, carbon dioxide, and water. For the ranges typical of the FTT reactions, the carbon monoxide results were found to be accurate to within 5% and the remaining gases accurate to within 10%. These spectra can then be used to generate synthetic calibration data, allowing the rapid computation of the gas concentrations in the FTT experiments.

On the Use of Fourier Transform Infrared (FT-IR) Spectroscopy and Synthetic Calibration Spectra to Quantify Gas Concentrations in a Fischer-Tropsch Catalyst System.

PubMed

Ferguson, Frank T; Johnson, Natasha M; Nuth, Joseph A

2015-10-01

One possible origin of prebiotic organic material is that these compounds were formed via Fischer-Tropsch-type (FTT) reactions of carbon monoxide and hydrogen on silicate and oxide grains in the warm, inner-solar nebula. To investigate this possibility, an experimental system has been built in which the catalytic efficiency of different grain-analog materials can be tested. During such runs, the gas phase above these grain analogs is sampled using Fourier transform infrared (FT-IR) spectroscopy. To provide quantitative estimates of the concentration of these gases, a technique in which high-resolution spectra of the gases are calculated using the High-Resolution Transmission Molecular Absorption (HITRAN) database is used. Next, these spectra are processed via a method that mimics the processes giving rise to the instrumental line shape of the FT-IR spectrometer, including apodization, self-apodization, and broadening due to the finite resolution. The result is a very close match between the measured and computed spectra. This technique was tested using four major gases found in the FTT reactions: carbon monoxide, methane, carbon dioxide, and water. For the ranges typical of the FTT reactions, the carbon monoxide results were found to be accurate to within 5% and the remaining gases accurate to within 10%. These spectra can then be used to generate synthetic calibration data, allowing the rapid computation of the gas concentrations in the FTT experiments.

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

NASA Astrophysics Data System (ADS)

Luo, Congpei; He, Tao; Chun, Ze

2013-04-01

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

Vibration-rotation-translation spectrum of molecular hydrogen in fullerite lattices around 80 K

NASA Astrophysics Data System (ADS)

Herman, Roger M.; Lewis, John Courtenay

2009-05-01

Calculations are presented for the fundamental vibration-rotation spectrum of H2 in fcc C60 (fullerite) lattices near 80 K using the approach and the parameters used by Herman and Lewis [Phys. Rev. B 73 (2006) 155408; in: E. Oks, M. Pindzola (Eds.) Spectral Line Shapes, AIP Conference Proceedings, No. 874, American Institute of Physics, 2006, pp. 162-176 (Proceedings of the 18th ICSLS)] at 293 K. Good agreement is found with recent DRIFT spectra of FitzGerald et al. [Personal communication, 2006]. It is argued that our approach cannot be extended to the 10 K spectrum without significant modification.

Effects of magnetic islands on drift wave instability

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

Jiang, P., E-mail: jiangp@pku.edu.cn; Department of Physics and Astronomy, University of California, Irvine, California 92697; Lin, Z., E-mail: zhihongl@uci.edu

2014-12-15

Magnetic islands have been implemented in the gyrokinetic toroidal code to study the effects of the islands on microturbulence. The pressure profile flattening is verified in the simulation with the islands. Simulations of ion temperature gradient instability find that different toroidal modes are linearly coupled together and that toroidal spectra become broader when the island width increases. The real frequencies and growth rates of different toroidal modes approach each other with the averaged value independent of the island width. The linear mode structures are enhanced at the island separatrices and weakened at the island centers, consistent with the flattening ofmore » the pressure profile inside the islands.« less

Neutral gas rotation in magnetron discharge

NASA Astrophysics Data System (ADS)

Pal, A. F.; Ryabinkin, A. N.; Serov, A. O.; Filippov, A. V.

2014-12-01

We have experimentally established the existence and determined the velocity of motion of the neutral component of plasma in a planar magnetron discharge, which takes place in the direction of drift of the charged plasma component in crossed electric and magnetic ( E × B) fields. For this purpose, we have studied the propagation of a small gaseous additive over the plasma ring of dc magnetron discharge in the diffusion regime. The obtained temporal dependences of the intensity of atomic emission spectra of the additive in various regions of the plasma ring are compared to the results of numerical solution of the diffusion equation for the experimental conditions studied.

Electrical impedance spectroscopy of neutron-irradiated nanocrystalline silicon carbide (3C-SiC)

NASA Astrophysics Data System (ADS)

Huseynov, Elchin M.

2018-01-01

It the present work, impedance spectra of nanocrystalline 3C-SiC particles have been comparatively analyzed before and after neutron irradiation. Resonance states and shifts were observed at the impedance spectra of nanocrystalline 3C-SiC particles after neutron irradiation. Relaxation time has been calculated from interdependence of real and imaginary parts of impedance of nanocrystalline 3C-SiC particles. Calculated relaxation times have been investigated as a function of neutron irradiation period. Neutron transmutation (31P isotopes production) effects on the impedance spectra and relaxation times have been studied. Moreover, influence of agglomeration and amorphous transformation to the impedance spectra and relaxation times of nanocrystalline 3C-SiC particles have been investigated.

Discrimination of malignant lymphomas and leukemia using Radon transform based-higher order spectra

NASA Astrophysics Data System (ADS)

Luo, Yi; Celenk, Mehmet; Bejai, Prashanth

2006-03-01

A new algorithm that can be used to automatically recognize and classify malignant lymphomas and leukemia is proposed in this paper. The algorithm utilizes the morphological watersheds to obtain boundaries of cells from cell images and isolate them from the surrounding background. The areas of cells are extracted from cell images after background subtraction. The Radon transform and higher-order spectra (HOS) analysis are utilized as an image processing tool to generate class feature vectors of different type cells and to extract testing cells' feature vectors. The testing cells' feature vectors are then compared with the known class feature vectors for a possible match by computing the Euclidean distances. The cell in question is classified as belonging to one of the existing cell classes in the least Euclidean distance sense.

LABORATORY MEASUREMENTS OF NiH BY FOURIER TRANSFORM DISPERSED FLUORESCENCE

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

Vallon, Raphael; Richard, Cyril; Crozet, Patrick

2009-05-01

Red and orange bands of laser-induced fluorescence in NiH have been recorded on a Fourier transform interferometer at Doppler resolution. The spectra show strong transitions to low-lying vibronic states which are not thermally populated in a laboratory source, and therefore do not appear in laser excitation spectra, but which would be expected to contribute significantly to any stellar spectrum. The strongest bands belong to the G[{omega}' 5/2]-X {sub 2} {sup 2}{delta}{sub 3/2}, I[{omega}' 3/2]-X {sub 2}, and {sup 2}{delta}{sub 3/2} I[{omega}' 3/2]-W {sub 1} {sup 2}{pi}{sub 3/2} systems. Measurements are reported for {sup 58}NiH, {sup 60}NiH, and {sup 62}NiH.

Reference Ultraviolet Wavelengths of Cr III Measured by Fourier Transform Spectrometry

NASA Technical Reports Server (NTRS)

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

2008-01-01

We report Cr III ultraviolet (UV) transition wavelengths measured using a high-resolution Fourier transform spectrometer (FTS), for the first time, available for use as wavelength standards. The doubly ionized iron group element spectra dominate the observed opacity of hot B stars in the UV, and improved, accurate, wavelengths are required for the analysis of astronomical spectra. The spectrum was excited using a chromium-neon Penning discharge lamp and measured with the Imperial College vacuum ultraviolet FTS. 140 classified 3d(exp 3)4s- 3d(exp 3)4p Cr III transition lines, in the spectral range 38,000 to 49,000 cm(exp -1) (2632 to 2041 A), the strongest having wavelength uncertainties less than one part in 10(exp 7), are presented.

Depth resolved hyperspectral imaging spectrometer based on structured light illumination and Fourier transform interferometry

PubMed Central

Choi, Heejin; Wadduwage, Dushan; Matsudaira, Paul T.; So, Peter T.C.

2014-01-01

A depth resolved hyperspectral imaging spectrometer can provide depth resolved imaging both in the spatial and the spectral domain. Images acquired through a standard imaging Fourier transform spectrometer do not have the depth-resolution. By post processing the spectral cubes (x, y, λ) obtained through a Sagnac interferometer under uniform illumination and structured illumination, spectrally resolved images with depth resolution can be recovered using structured light illumination algorithms such as the HiLo method. The proposed scheme is validated with in vitro specimens including fluorescent solution and fluorescent beads with known spectra. The system is further demonstrated in quantifying spectra from 3D resolved features in biological specimens. The system has demonstrated depth resolution of 1.8 μm and spectral resolution of 7 nm respectively. PMID:25360367

A multi-dimensional Smolyak collocation method in curvilinear coordinates for computing vibrational spectra

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

Avila, Gustavo, E-mail: Gustavo-Avila@telefonica.net; Carrington, Tucker, E-mail: Tucker.Carrington@queensu.ca

In this paper, we improve the collocation method for computing vibrational spectra that was presented in Avila and Carrington, Jr. [J. Chem. Phys. 139, 134114 (2013)]. Using an iterative eigensolver, energy levels and wavefunctions are determined from values of the potential on a Smolyak grid. The kinetic energy matrix-vector product is evaluated by transforming a vector labelled with (nondirect product) grid indices to a vector labelled by (nondirect product) basis indices. Both the transformation and application of the kinetic energy operator (KEO) scale favorably. Collocation facilitates dealing with complicated KEOs because it obviates the need to calculate integrals of coordinatemore » dependent coefficients of differential operators. The ideas are tested by computing energy levels of HONO using a KEO in bond coordinates.« less

Correlating the Integral Sensing Properties of Zeolites with Molecular Processes by Combining Broadband Impedance and DRIFT Spectroscopy—A New Approach for Bridging the Scales

PubMed Central

Chen, Peirong; Schönebaum, Simon; Simons, Thomas; Rauch, Dieter; Dietrich, Markus; Moos, Ralf; Simon, Ulrich

2015-01-01

Zeolites have been found to be promising sensor materials for a variety of gas molecules such as NH3, NOx, hydrocarbons, etc. The sensing effect results from the interaction of the adsorbed gas molecules with mobile cations, which are non-covalently bound to the zeolite lattice. The mobility of the cations can be accessed by electrical low-frequency (LF; mHz to MHz) and high-frequency (HF; GHz) impedance measurements. Recent developments allow in situ monitoring of catalytic reactions on proton-conducting zeolites used as catalysts. The combination of such in situ impedance measurements with diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS), which was applied to monitor the selective catalytic reduction of nitrogen oxides (DeNOx-SCR), not only improves our understanding of the sensing properties of zeolite catalysts from integral electric signal to molecular processes, but also bridges the length scales being studied, from centimeters to nanometers. In this work, recent developments of zeolite-based, impedimetric sensors for automotive exhaust gases, in particular NH3, are summarized. The electrical response to NH3 obtained from LF impedance measurements will be compared with that from HF impedance measurements, and correlated with the infrared spectroscopic characteristics obtained from the DRIFTS studies of molecules involved in the catalytic conversion. The future perspectives, which arise from the combination of these methods, will be discussed. PMID:26580627

Characterization of a Dynamic String Method for the Construction of Transition Pathways in Molecular Reactions

PubMed Central

Johnson, Margaret E.; Hummer, Gerhard

2012-01-01

We explore the theoretical foundation of different string methods used to find dominant reaction pathways in high-dimensional configuration spaces. Pathways are assessed by the amount of reactive flux they carry and by their orientation relative to the committor function. By examining the effects of transforming between different collective coordinates that span the same underlying space, we unmask artificial coordinate dependences in strings optimized to follow the free energy gradient. In contrast, strings optimized to follow the drift vector produce reaction pathways that are significantly less sensitive to reparameterizations of the collective coordinates. The differences in these paths arise because the drift vector depends on both the free energy gradient and the diffusion tensor of the coarse collective variables. Anisotropy and position dependence of diffusion tensors arise commonly in spaces of coarse variables, whose generally slow dynamics are obtained by nonlinear projections of the strongly coupled atomic motions. We show here that transition paths constructed to account for dynamics by following the drift vector will (to a close approximation) carry the maximum reactive flux both in systems with isotropic position dependent diffusion, and in systems with constant but anisotropic diffusion. We derive a simple method for calculating the committor function along paths that follow the reactive flux. Lastly, we provide guidance for the practical implementation of the dynamic string method. PMID:22616575

Chemical characterization of diesel and hydrotreated vegetable oil (HVO) soot after reactive gas probing using diffuse reflectance FTIR spectroscopy (DRIFTS).

PubMed

Tapia, A; Salgado, M S; Martín, M P; Rodríguez-Fernández, J; Rossi, M J; Cabañas, B

2017-03-01

A chemical characterization of diesel and hydrotreated vegetable oil (HVO) soot has been developed using diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) before and after the reaction with different probe gases. Samples were generated under combustion conditions corresponding to an urban operation mode of a diesel engine and were reacted with probe gas-phase molecules in a Knudsen flow reactor. Specifically, NH 2 OH, O 3 and NO 2 were used as reactants (probes) and selected according to their reactivities towards specific functional groups on the sample surface. Samples of previously ground soot were diluted with KBr and were introduced in a DRIFTS accessory. A comparison between unreacted and reacted soot samples was made in order to establish chemical changes on the soot surface upon reaction. It was concluded that the interface of diesel and HVO soot before reaction mainly consists polycyclic aromatic hydrocarbons, nitro and carbonyl compounds, as well as ether functionalities. The main difference between both soot samples was observed in the band of the C=O groups that in diesel soot was observed at 1719 cm -1 but not in HVO soot. After reaction with probe gases, it was found that nitro compounds remain on the soot surface, that the degree of unsaturation decreases for reacted samples, and that new spectral bands such as hydroxyl groups are observed.

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

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.

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.

Rapid discrimination of pork in Halal and non-Halal Chinese ham sausages by Fourier transform infrared (FTIR) spectroscopy and chemometrics.

PubMed

Xu, L; Cai, C B; Cui, H F; Ye, Z H; Yu, X P

2012-12-01

Rapid discrimination of pork in Halal and non-Halal Chinese ham sausages was developed by Fourier transform infrared (FTIR) spectrometry combined with chemometrics. Transmittance spectra ranging from 400 to 4000 cm⁻¹ of 73 Halal and 78 non-Halal Chinese ham sausages were measured. Sample preparation involved finely grinding of samples and formation of KBr disks (under 10 MPa for 5 min). The influence of data preprocessing methods including smoothing, taking derivatives and standard normal variate (SNV) on partial least squares discriminant analysis (PLSDA) and least squares support vector machine (LS-SVM) was investigated. The results indicate removal of spectral background and baseline plays an important role in discrimination. Taking derivatives, SNV can improve classification accuracy and reduce the complexity of PLSDA. Possibly due to the loss of detailed high-frequency spectral information, smoothing degrades the model performance. For the best models, the sensitivity and specificity was 0.913 and 0.929 for PLSDA with SNV spectra, 0.957 and 0.929 for LS-SVM with second derivative spectra, respectively. Copyright © 2012 Elsevier Ltd. All rights reserved.

Synthesis and characterization of pure and Li⁺ activated Alq₃ complexes for green and blue organic light emitting diodes and display devices.

PubMed

Bhagat, S A; Borghate, S V; Kalyani, N Thejo; Dhoble, S J

2014-08-01

Pure and Li(+)-doped Alq3 complexes were synthesized by simple precipitation method at room temperature, maintaining the stoichiometric ratio. These complexes were characterized by X-ray diffraction, ultraviolet-visible absorption and Fourier transform infrared and photoluminescence (PL) spectra. X-ray diffraction analysis reveals the crystalline nature of the synthesized complexes, while Fourier transform infrared spectroscopy confirm the molecular structure, the completion of quinoline ring formation and presence of quinoline structure in the metal complex. Ultraviolet-visible and PL spectra revealed that Li(+) activated Alq3 complexes exhibit the highest intensity in comparison to pure Alq3 phosphor. Thus, Li(+) enhances PL emission intensity when doped into Alq3 phosphor. The excitation spectra lie in the range of 383-456 nm. All the synthesized complexes other than Liq give green emission, while Liq gives blue emission with enhanced intensity. Thus, he synthesized phosphors are the best suitable candidates for green- and blue-emitting organic light emitting diode, PL liquid-crystal display and solid-state lighting applications. Copyright © 2013 John Wiley & Sons, Ltd.

Influence of spectral resolution, spectral range and signal-to-noise ratio of Fourier transform infra-red spectra on identification of high explosive substances

NASA Astrophysics Data System (ADS)

Banas, Krzysztof; Banas, Agnieszka M.; Heussler, Sascha P.; Breese, Mark B. H.

2018-01-01

In the contemporary spectroscopy there is a trend to record spectra with the highest possible spectral resolution. This is clearly justified if the spectral features in the spectrum are very narrow (for example infra-red spectra of gas samples). However there is a plethora of samples (in the liquid and especially in the solid form) where there is a natural spectral peak broadening due to collisions and proximity predominately. Additionally there is a number of portable devices (spectrometers) with inherently restricted spectral resolution, spectral range or both, which are extremely useful in some field applications (archaeology, agriculture, food industry, cultural heritage, forensic science). In this paper the investigation of the influence of spectral resolution, spectral range and signal-to-noise ratio on the identification of high explosive substances by applying multivariate statistical methods on the Fourier transform infra-red spectral data sets is studied. All mathematical procedures on spectral data for dimension reduction, clustering and validation were implemented within R open source environment.

Identification of Fourier transform infrared photoacoustic spectral features for detection of Aspergillus flavus infection in corn.

PubMed

Gordon, S H; Schudy, R B; Wheeler, B C; Wicklow, D T; Greene, R V

1997-04-01

Aspergillus flavus and other pathogenic fungi display typical infrared spectra which differ significantly from spectra of substrate materials such as corn. On this basis, specific spectral features have been identified which permit detection of fungal infection on the surface of corn kernels by photoacoustic infrared spectroscopy. In a blind study, ten corn kernels showing bright greenish yellow fluorescence (BGYF) in the germ or endosperm and ten BGYF-negative kernels were correctly classified as infected or not infected by Fourier transform infrared photoacoustic spectroscopy. Earlier studies have shown that BGYF-positive kernels contain the bulk of the aflatoxin contaminating grain at harvest. Ten major spectral features, identified by visual inspection of the photoacoustic spectra of A. flavus mycelium grown in culture versus uninfected corn, were interpreted and assigned by theoretical comparisons of the relative chemical compositions of fungi and corn. The spectral features can be built into either empirical or knowledge-based computer models (expert systems) for automatic infrared detection and segregation of grains or kernels containing aflatoxin from the food and feed supply.

Radiometric errors in complex Fourier transform spectrometry.

PubMed

Sromovsky, Lawrence A

2003-04-01

A complex spectrum arises from the Fourier transform of an asymmetric interferogram. A rigorous derivation shows that the rms noise in the real part of that spectrum is indeed given by the commonly used relation sigmaR = 2X x NEP/(etaAomega square root(tauN)), where NEP is the delay-independent and uncorrelated detector noise-equivalent power per unit bandwidth, +/- X is the delay range measured with N samples averaging for a time tau per sample, eta is the system optical efficiency, and Aomega is the system throughput. A real spectrum produced by complex calibration with two complex reference spectra [Appl. Opt. 27, 3210 (1988)] has a variance sigmaL2 = sigmaR2 + sigma(c)2 (Lh - Ls)2/(Lh - Lc)2 + sigma(h)2 (Ls - Lc)2/(Lh - Lc)2, valid for sigmaR, sigma(c), and sigma(h) small compared with Lh - Lc, where Ls, Lh, and Lc are scene, hot reference, and cold reference spectra, respectively, and sigma(c) and sigma(h) are the respective combined uncertainties in knowledge and measurement of the hot and cold reference spectra.

The effect of a hot, spherical scattering cloud on quasi-periodic oscillation behavior

NASA Astrophysics Data System (ADS)

Bussard, R. W.; Weisskopf, M. C.; Elsner, R. F.; Shibazaki, N.

1988-04-01

A Monte Carlo technique is used to investigate the effects of a hot electron scattering cloud surrounding a time-dependent X-ray source. Results are presented for the time-averaged emergent energy spectra and the mean residence time in the cloud as a function of energy. Moreover, after Fourier transforming the scattering Green's function, it is shown how the cloud affects both the observed power spectrum of a time-dependent source and the cross spectrum (Fourier transform of a cross correlation between energy bands). It is found that the power spectra intrinsic to the source are related to those observed by a relatively simple frequency-dependent multiplicative factor (a transmission function). The cloud can severely attenuate high frequencies in the power spectra, depending on optical depth, and, at lower frequencies, the transmission function has roughly a Lorentzian shape. It is also found that if the intrinsic energy spectrum is constant in time, the phase of the cross spectrum is determined entirely by scattering. Finally, the implications of the results for studies of the X-ray quasi-periodic oscillators are discussed.

[Comparative studies on the characteristics of the Fourier-transform infrared spectra between sturgeon and shark chondroitin sulfates].

PubMed

Zheng, Jiang; Guan, Rui-Zhang; Huang, Shi-Yu

2008-01-01

The characteristics of the Fourier-transform infrared spectra of sturgeon and shark chondroitin sulfates (CHSs) were comparatively studied. The results show that sturgeon CHS exhibits special vibrations at the wavenumbers of 1 376, 1 344, 1 310, 1 157, 883 and 856 cm(-1). Further analysis shows that shark CHS contains 6-sulfated-CHS, while sturgeon CHS contains 4, 6-disulfated CHS, indicating that sturgeon CHS could have higher biological activities in decreasing the toxicity of medicine and in killing cancer cells. In general, the two kinds of CHSs have similar infrared spectra and groups of acylamino, carboxyl, sulfate, and saccharide ring. But the N-H variable-angle vibration of acylamino group of sturgeon CHS occurs at the higher wavenumber, and the vibration intensity of carboxyl group at 1 415 cm(-1) is also stronger than that of shark CHS. Chemical analysis shows that sturgeon CHS has a higher content of glucuronic acid, suggesting that it probably could be a better kind of medical materials for the bone mineralization.

A wavelet analysis for the X-ray absorption spectra of molecules

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

Penfold, T. J.; Ecole polytechnique Federale de Lausanne, Laboratoire de chimie et biochimie computationnelles, ISIC, FSB-BCH, CH-1015 Lausanne; SwissFEL, Paul Scherrer Inst, CH-5232 Villigen

2013-01-07

We present a Wavelet transform analysis for the X-ray absorption spectra of molecules. In contrast to the traditionally used Fourier transform approach, this analysis yields a 2D correlation plot in both R- and k-space. As a consequence, it is possible to distinguish between different scattering pathways at the same distance from the absorbing atom and between the contributions of single and multiple scattering events, making an unambiguous assignment of the fine structure oscillations for complex systems possible. We apply this to two previously studied transition metal complexes, namely iron hexacyanide in both its ferric and ferrous form, and a rheniummore » diimine complex, [ReX(CO){sub 3}(bpy)], where X = Br, Cl, or ethyl pyridine (Etpy). Our results demonstrate the potential advantages of using this approach and they highlight the importance of multiple scattering, and specifically the focusing phenomenon to the extended X-ray absorption fine structure (EXAFS) spectra of these complexes. We also shed light on the low sensitivity of the EXAFS spectrum to the Re-X scattering pathway.« less

Hydrogen and Nitrogen Broadened Ethane and Propane Absorption Cross Sections

NASA Astrophysics Data System (ADS)

Hargreaves, Robert J.; Appadoo, Dominique; Billinghurst, Brant E.; Bernath, Peter F.

2015-06-01

High-resolution infrared absorption cross sections are presented for the ν9 band of ethane (C2H6) at 823 cm-1. These cross sections make use of spectra recorded at the Australian Synchrotron using a Fourier transform infrared spectrometer with maximum resolution of 0.00096 cm-1. The spectra have been recorded at 150, 120 and 90 K for hydrogen and nitrogen broadened C2H6. They cover appropriate temperatures, pressures and broadening gases associated with the atmospheres of the Outer Planets and Titan, and will improve atmospheric retrievals. The THz/Far-IR beamline at the Australian Synchrotron is unique in combining a high-resolution Fourier transform spectrometer with an 'enclosive flow cooling' (EFC) cell designed to study molecules at low temperatures. The EFC cell is advantageous at temperatures for which the vapor pressure is very low, such as C2H6 at 90 K. Hydrogen broadened absorption cross sections of propane between 700 and 1200 cm-1 will also be presented based on spectra obtained at the Canadian Light Source.

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…

A critical review of ion mobility spectrometry for the detection of explosives and explosive related compounds.

PubMed

Ewing, R G; Atkinson, D A; Eiceman, G A; Ewing, G J

2001-05-10

Ion mobility spectrometry has become the most successful and widely used technology for the detection of trace levels of nitro-organic explosives on handbags and carry on-luggage in airports throughout the US. The low detection limits are provided by the efficient ionization process, namely, atmospheric pressure chemical ionization (APCI) reactions in negative polarity. An additional level of confidence in a measurement is imparted by characterization of ions for mobilities in weak electric fields of a drift tube at ambient pressure. Findings from over 30 years of investigations into IMS response to these explosives have been collected and assessed to allow a comprehensive view of the APCI reactions characteristic of nitro-organic explosives. Also, the drift tube conditions needed to obtain particular mobility spectra have been summarized. During the past decade, improvements have occurred in IMS on the understanding of reagent gas chemistries, the influence of temperature on ion stability, and sampling methods. In addition, commercial instruments have been refined to provide fast and reliable measurements for on-site detection of explosives. The gas phase ion chemistry of most explosives is mediated by the fragile CONO(2) bonds or the acidity of protons. Thus, M(-) or M.Cl(-) species are found with only a few explosives and loss of NO(2), NO(3) and proton abstraction reactions are common and complicating pathways. However, once ions are formed, they appear to have stabilities on time scales equal to or longer than ion drift times from 5-20 ms. As such, peak shapes in IMS are suitable for high selectivity and sensitivity.

Determination of Benzene, Toluene, and Xylene by means of an ion mobility spectrometer device using photoionization

NASA Technical Reports Server (NTRS)

Leonhardt, J. W.; Bensch, H.; Berger, D.; Nolting, M.; Baumbach, J. I.

1995-01-01

The continuous monitoring of changes on the quality of ambient air is a field of advantage of ion mobility spectrometry. Benzene, Toluene, and Xylene are substances of special interest because of their toxicity. We present an optimized drift tube for ion mobility spectrometers, which uses photo-ionization tubes to produce the ions to be analyzed. The actual version of this drift tube has a length of 45 mm, an electric field strength established within the drift tube of about 180 V/cm and a shutter-opening-time of 400 mus. With the hydrogen tube used for ionisation a mean flux of 10(exp 12) photons/sq cm s was established for the experiments described. We discuss the results of investigations on Benzene, Toluene, and Xylene in normal used gasoline SUPER. The detection limits obtained with the ion mobility spectrometer developed in co-operation are in the range of 10 ppbv in this case. Normally, charge transfer from Benzene ions to Toluene takes place. Nevertheless the simultaneous determination in mixtures is possible by a data evaluation procedure developed for this case. The interferences found between Xylene and others are rather weak. The ion mobility spectra of different concentrations of gasoline SUPER are attached as an example for the resolution and the detection limit of the instrument developed. Resolution and sensitivity of the system are well demonstrated. A hand-held portable device produced just now is to be tested for special environmental analytical problems in some industrial and scientific laboratories in Germany.

Shutterless ion mobility spectrometer with fast pulsed electron source

NASA Astrophysics Data System (ADS)

Bunert, E.; Heptner, A.; Reinecke, T.; Kirk, A. T.; Zimmermann, S.

2017-02-01

Ion mobility spectrometers (IMS) are devices for fast and very sensitive trace gas analysis. The measuring principle is based on an initial ionization process of the target analyte. Most IMS employ radioactive electron sources, such as 63Ni or 3H. These radioactive materials have the disadvantage of legal restrictions and the electron emission has a predetermined intensity and cannot be controlled or disabled. In this work, we replaced the 3H source of our IMS with 100 mm drift tube length with our nonradioactive electron source, which generates comparable spectra to the 3H source. An advantage of our emission current controlled nonradioactive electron source is that it can operate in a fast pulsed mode with high electron intensities. By optimizing the geometric parameters and developing fast control electronics, we can achieve very short electron emission pulses for ionization with high intensities and an adjustable pulse width of down to a few nanoseconds. This results in small ion packets at simultaneously high ion densities, which are subsequently separated in the drift tube. Normally, the required small ion packet is generated by a complex ion shutter mechanism. By omitting the additional reaction chamber, the ion packet can be generated directly at the beginning of the drift tube by our pulsed nonradioactive electron source with only slight reduction in resolving power. Thus, the complex and costly shutter mechanism and its electronics can also be omitted, which leads to a simple low-cost IMS-system with a pulsed nonradioactive electron source and a resolving power of 90.

FIRE HOSE INSTABILITY DRIVEN BY ALPHA PARTICLE TEMPERATURE ANISOTROPY

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

Matteini, L.; Schwartz, S. J.; Hellinger, P.

We investigate properties of a solar wind-like plasma, including a secondary alpha particle population exhibiting a parallel temperature anisotropy with respect to the background magnetic field, using linear and quasi-linear predictions and by means of one-dimensional hybrid simulations. We show that anisotropic alpha particles can drive a parallel fire hose instability analogous to that generated by protons, but that, remarkably, can also be triggered when the parallel plasma beta of alpha particles is below unity. The wave activity generated by the alpha anisotropy affects the evolution of the more abundant protons, leading to their anisotropic heating. When both ion speciesmore » have sufficient parallel anisotropies, both of them can drive the instability, and we observe the generation of two distinct peaks in the spectra of the fluctuations, with longer wavelengths associated to alphas and shorter ones to protons. If a non-zero relative drift is present, the unstable modes propagate preferentially in the direction of the drift associated with the unstable species. The generated waves scatter particles and reduce their temperature anisotropy to a marginally stable state, and, moreover, they significantly reduce the relative drift between the two ion populations. The coexistence of modes excited by both species leads to saturation of the plasma in distinct regions of the beta/anisotropy parameter space for protons and alpha particles, in good agreement with in situ solar wind observations. Our results confirm that fire hose instabilities are likely at work in the solar wind and limit the anisotropy of different ion species in the plasma.« less

Performance testing of a mid-infrared spectroscopic system for clinical chemistry applications utilising an ultra-broadband tunable EC-QCL radiation source

NASA Astrophysics Data System (ADS)

Grafen, M.; Nalpantidis, K.; Ihrig, D.; Heise, H. M.; Ostendorf, A.

2016-03-01

Mid-infrared (MIR) spectroscopy is a valuable analytical method for patient monitoring within point-of-care diagnostics. For implementation, quantum cascade lasers (QCL) appear to be most suited regarding miniaturization, complexity and eventually also costs. External cavity (EC) - QCLs offer broad tuning ranges and recently, ultra-broadly tunable systems covering spectral ranges around the mid-infrared fingerprint region became commercially available. Using such a system, transmission spectra from the wavenumber interval of 780 to 1920 cm-1, using a thermoelectrically cooled MCT-detector, were recorded while switching the aqueous glucose concentrations between 0, 50 and 100 mg/dL. In order to optimize the system performance, a multi-parameter study was carried out, varying laser pulse width, duty cycle, sweep speed and the optical sample pathlength for scoring the absorbance noise. Exploratory factor analysis with pattern recognition tools (PCA, LDA) was used for the raw data, providing more than 10 significantly contributing factors. With the glucose signal causing 20 % of the total variance, further factors include short-term drift possibly related to thermal effects, long-term drift due to varying atmospheric water vapour in the lab, as well as wavenumber shifts and drifts of the single tuners. For performance testing, the noise equivalent concentration was estimated based on cross-validated Partial-Least Squares (PLS) predictions and the a-posteriori obtained scores of the factor analysis. Based on the optimized parameters, a noise equivalent glucose concentration of 1.5 mg/dL was achieved.

Similarity of High-Resolution Tandem Mass Spectrometry Spectra of Structurally Related Micropollutants and Transformation Products

NASA Astrophysics Data System (ADS)

Schollée, Jennifer E.; Schymanski, Emma L.; Stravs, Michael A.; Gulde, Rebekka; Thomaidis, Nikolaos S.; Hollender, Juliane

2017-12-01

High-resolution tandem mass spectrometry (HRMS2) with electrospray ionization is frequently applied to study polar organic molecules such as micropollutants. Fragmentation provides structural information to confirm structures of known compounds or propose structures of unknown compounds. Similarity of HRMS2 spectra between structurally related compounds has been suggested to facilitate identification of unknown compounds. To test this hypothesis, the similarity of reference standard HRMS2 spectra was calculated for 243 pairs of micropollutants and their structurally related transformation products (TPs); for comparison, spectral similarity was also calculated for 219 pairs of unrelated compounds. Spectra were measured on Orbitrap and QTOF mass spectrometers and similarity was calculated with the dot product. The influence of different factors on spectral similarity [e.g., normalized collision energy (NCE), merging fragments from all NCEs, and shifting fragments by the mass difference of the pair] was considered. Spectral similarity increased at higher NCEs and highest similarity scores for related pairs were obtained with merged spectra including measured fragments and shifted fragments. Removal of the monoisotopic peak was critical to reduce false positives. Using a spectral similarity score threshold of 0.52, 40% of related pairs and 0% of unrelated pairs were above this value. Structural similarity was estimated with the Tanimoto coefficient and pairs with higher structural similarity generally had higher spectral similarity. Pairs where one or both compounds contained heteroatoms such as sulfur often resulted in dissimilar spectra. This work demonstrates that HRMS2 spectral similarity may indicate structural similarity and that spectral similarity can be used in the future to screen complex samples for related compounds such as micropollutants and TPs, assisting in the prioritization of non-target compounds. [Figure not available: see fulltext.

Discerning some Tylenol brands using attenuated total reflection Fourier transform infrared data and multivariate analysis techniques.

PubMed

Msimanga, Huggins Z; Ollis, Robert J

2010-06-01

Principal component analysis (PCA) and partial least squares discriminant analysis (PLS-DA) were used to classify acetaminophen-containing medicines using their attenuated total reflection Fourier transform infrared (ATR-FT-IR) spectra. Four formulations of Tylenol (Arthritis Pain Relief, Extra Strength Pain Relief, 8 Hour Pain Relief, and Extra Strength Pain Relief Rapid Release) along with 98% pure acetaminophen were selected for this study because of the similarity of their spectral features, with correlation coefficients ranging from 0.9857 to 0.9988. Before acquiring spectra for the predictor matrix, the effects on spectral precision with respect to sample particle size (determined by sieve size opening), force gauge of the ATR accessory, sample reloading, and between-tablet variation were examined. Spectra were baseline corrected and normalized to unity before multivariate analysis. Analysis of variance (ANOVA) was used to study spectral precision. The large particles (35 mesh) showed large variance between spectra, while fine particles (120 mesh) indicated good spectral precision based on the F-test. Force gauge setting did not significantly affect precision. Sample reloading using the fine particle size and a constant force gauge setting of 50 units also did not compromise precision. Based on these observations, data acquisition for the predictor matrix was carried out with the fine particles (sieve size opening of 120 mesh) at a constant force gauge setting of 50 units. After removing outliers, PCA successfully classified the five samples in the first and second components, accounting for 45.0% and 24.5% of the variances, respectively. The four-component PLS-DA model (R(2)=0.925 and Q(2)=0.906) gave good test spectra predictions with an overall average of 0.961 +/- 7.1% RSD versus the expected 1.0 prediction for the 20 test spectra used.

Analysis of hard-to-cook red and black common beans using Fourier transform infrared spectroscopy.

PubMed

Maurer, Giselle A; Ozen, Banu F; Mauer, Lisa J; Nielsen, S Suzanne

2004-03-24

Extracted fractions from black and red common beans (Phaseolus vulgaris) were studied using Fourier transform infrared spectroscopy (FT-IR). Beans were stored under three conditions: control at 4 degrees C; hard-to-cook (HTC) at 29 degrees C, 65% RH for 3.5 months; and refrigerated at 2 degrees C, 79% RH for 3.5 months after a HTC period (called HTC-refrigerated). Two fractions isolated from the beans, the soluble pectin fraction (SPF) and the water insoluble residue of the cell wall (WIRCW), were analyzed using diffuse reflectance (DRIFTS) FT-IR. The soaking water and cooking water from the beans were also studied using attenuated total reflectance (ATR) FT-IR. The DRIFTS FT-IR results from the SPF and WIRCW fractions were consistent with previously published data for Carioca beans showing that in general, more phenolic compounds were associated with the SPF of HTC beans than in the control beans. Results also showed that HTC-refrigerated beans had higher concentrations of phenolic compounds than control beans in the SPF. The ATR FT-IR results for soaking and cooking waters from the HTC-refrigerated and HTC beans had higher concentrations of absorbing compounds than the control beans, indicating that they lost more constituents to the water. Additionally, results indicate that the mechanism(s) for reversibility of the HTC defect could be different than the one(s) involved in the development of the defect.

Understanding Microbe-Mineral Reactions Using Synchrotron Radiation Fourier Transform Infrared Spectromicroscopy

NASA Astrophysics Data System (ADS)

Kauffman, M. E.; Lehman, R. M.; Martin, M. C.; Bauer, W. F.

2002-12-01

Microorganisms are able to alter their surrounding microenvironment to an extent not predicted by the thermodynamics of the macro-environment chemistry. Microbially induced environmental alterations include weathering, biomineralization and mobilization or immobilization of authegenic metals or contaminants. Microbial colonization of surfaces, followed by biofilm formation, are the first steps in alteration processes. With the exception of iron oxides and iron-reducing bacteria, the fundamentals of how microbes react with various mineral surfaces is not well understood. Synchrotron radiation Fourier transform infrared spectromicroscopy (SR-FTIR) is a non-destructive analytical technique capable of probing, in situ, the microbe-mineral interface. The SR-FTIR beamline 1.4.3, at the Advanced Light Source, Berkeley, CA, has a diffraction-limited spatial resolution of 10 um, is 2-3 orders of magnitude brighter than traditional FTIR, and is not harmful to living samples. Aliquots of pure cultures of Burkholderia cepacia G4 were deposited on four individual mineral surfaces (plagioclase, ilmenite, augite and olivine) and spectra were collected within 20-40 min. Reference spectra were collected from the same pure cultures deposited on gold-coated glass slides. Additionally, reference spectra were collected of commercially available biomolecules deposited on the four individual mineral specimens. The spectra of the bacterial cells on gold and the spectra of the separate biomolecules contained all the relevant peaks documented in the literature. However, the spectra collected from the microbe-mineral interfaces were markedly different from the reference spectra and varied between the four mineral surfaces. Bacterial cells in contact with plagioclase exhibited predominantly absorption bands associated with phosphate groups, while the spectra of olivine and bacterial cells were limited to absorption bands associated with bacterial proteins. Spectra of the same bacterial cells in contact with augite indicated a strong peak attributed to amino acids, specifically tyrosine. The results presented here document the changes in the biogeochemistry of the microbial-mineral interface that can occur within minutes when cells react to various mineral surfaces. These results advance the understanding of how microorganisms impact the natural environment.

A time-of-flight spectrometer for measuring inelastic to elastic differential cross-section ratios for electron-gas scattering

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

LeClair, L.R.; Trajmar, S.; Khakoo, M.A.

1996-05-01

We describe a crossed electron beam-atomic beam apparatus which utilizes a pulsed electron gun and field free drift tube to obtain time-of-flight (TOF) spectra of electrons scattered from atoms and molecules. This apparatus was constructed for the purpose of obtaining inelastic-to-elastic differential cross-section (DCS) ratios in the energy range extending from threshold to several eV above the threshold of the inelastic channel. The TOF approach eliminates the need for complicated calibration procedures required when using conventional electrostatic electron energy-loss spectroscopy (EELS) at these low energies. The characteristics of the apparatus will be given, along with representative TOF spectra from carbonmore » monoxide. From those spectra we obtained DCS ratios at 90{degree} scattering angle for excitation of the {ital a}{sup 3}{Pi} state of CO, in the impact energy range of 6{endash}15 eV. These ratios were measured with uncertainties as small as {plus_minus}4{percent}, which represents a substantial improvement over previous measurements in this energy range. This demonstrates the feasibility of using the TOF technique to measure DCS ratios which in turn can serve as secondary standards to normalize other inelastic DCSs obtained from measurements with EELS. {copyright} {ital 1996 American Institute of Physics.}« less

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.

Computational models of human vision with applications

NASA Technical Reports Server (NTRS)

Wandell, B. A.

1985-01-01

Perceptual problems in aeronautics were studied. The mechanism by which color constancy is achieved in human vision was examined. A computable algorithm was developed to model the arrangement of retinal cones in spatial vision. The spatial frequency spectra are similar to the spectra of actual cone mosaics. The Hartley transform as a tool of image processing was evaluated and it is suggested that it could be used in signal processing applications, GR image processing.

Treatment Characteristics of Polysaccharides and Endotoxin Using Oxygen Plasma Produced by RF Discharge

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

Kitazaki, Satoshi; Hayashi, Nobuya; Goto, Masaaki

Treatment of polysaccharides and endotoxin were attempted using oxygen plasma produced by RF discharge. Oxygen radicals observed by optical light emission spectra are factors of decomposition of polysaccharides and endotoxin. Fourier transform infrared spectra indicate that most of chemical bonds in the polysaccharides are dissociated after irradiation of the oxygen plasma. Also, the decomposition rate of endotoxin was approximately 90% after irradiation of the oxygen plasma for 180 min.

Treatment Characteristics of Polysaccharides and Endotoxin Using Oxygen Plasma Produced by RF Discharge

NASA Astrophysics Data System (ADS)

Kitazaki, Satoshi; Hayashi, Nobuya; Goto, Masaaki

2010-10-01

Treatment of polysaccharides and endotoxin were attempted using oxygen plasma produced by RF discharge. Oxygen radicals observed by optical light emission spectra are factors of decomposition of polysaccharides and endotoxin. Fourier transform infrared spectra indicate that most of chemical bonds in the polysaccharides are dissociated after irradiation of the oxygen plasma. Also, the decomposition rate of endotoxin was approximately 90% after irradiation of the oxygen plasma for 180 min.

The plasmasheet H+ and O+ contribution on the storm time ring current

NASA Astrophysics Data System (ADS)

Mouikis, C.; Bingham, S.; Kistler, L. M.; Spence, H. E.; Gkioulidou, M.; Claudepierre, S. G.; Farrugia, C. J.

2015-12-01

The source population of the storm time ring current is the night side plasma sheet. We use Van Allen Probes and Cluster observations to determine the contribution of the convecting plasma sheet H+ and O+ particles in the storm time development of the ring current. Using the Volland-Stern model with a dipole magnetic field together with the identification of the observed energy cutoffs in the particle spectra, we specify the pressure contributed by H+ and O+ populations that are on open drift paths vs. the pressure contributed by the trapped populations, for different local times. We find that during the storm main phase most of the ring current pressure in the pre-midnight inner magnetosphere is contributed by particles on open drift paths that cause the development of a strong partial ring current that causes most of the main phase Dst drop. These particles can reach as deep as L~2 and their pressure compares to the local magnetic field pressure as deep as L~3. During the recovery phase, if these particles are not lost at the magnetopause, will become trapped and will contribute to the symmetric ring current.

Redshift drift constraints on holographic dark energy

NASA Astrophysics Data System (ADS)

He, Dong-Ze; Zhang, Jing-Fei; Zhang, Xin

2017-03-01

The Sandage-Loeb (SL) test is a promising method for probing dark energy because it measures the redshift drift in the spectra of Lyman- α forest of distant quasars, covering the "redshift desert" of 2 ≲ z ≲ 5, which is not covered by existing cosmological observations. Therefore, it could provide an important supplement to current cosmological observations. In this paper, we explore the impact of SL test on the precision of cosmological constraints for two typical holographic dark energy models, i.e., the original holographic dark energy (HDE) model and the Ricci holographic dark energy (RDE) model. To avoid data inconsistency, we use the best-fit models based on current combined observational data as the fiducial models to simulate 30 mock SL test data. The results show that SL test can effectively break the existing strong degeneracy between the present-day matter density Ωm0 and the Hubble constant H 0 in other cosmological observations. For the considered two typical dark energy models, not only can a 30-year observation of SL test improve the constraint precision of Ωm0 and h dramatically, but can also enhance the constraint precision of the model parameters c and α significantly.

Infrared Spectroscopy of Mobility-Selected H+-Gly-Pro-Gly-Gly (GPGG)

NASA Astrophysics Data System (ADS)

Masson, Antoine; Kamrath, Michael Z.; Perez, Marta A. S.; Glover, Matthew S.; Rothlisberger, U.; Clemmer, David E.; Rizzo, Thomas R.

2015-09-01

We report the first results from a new instrument capable of acquiring infrared spectra of mobility-selected ions. This demonstration involves using ion mobility to first separate the protonated peptide Gly-Pro-Gly-Gly (GPGG) into two conformational families with collisional cross-sections of 93.8 and 96.8 Å2. After separation, each family is independently analyzed by acquiring the infrared predissociation spectrum of the H2-tagged molecules. The ion mobility and spectroscopic data combined with density functional theory (DFT) based molecular dynamics simulations confirm the presence of one major conformer per family, which arises from cis/ trans isomerization about the proline residue. We induce isomerization between the two conformers by using collisional activation in the drift tube and monitor the evolution of the ion distribution with ion mobility and infrared spectroscopy. While the cis-proline species is the preferred gas-phase structure, its relative population is smaller than that of the trans-proline species in the initial ion mobility drift distribution. This suggests that a portion of the trans-proline ion population is kinetically trapped as a higher energy conformer and may retain structural elements from solution.

Compton scattering artifacts in electron excited X-ray spectra measured with a silicon drift detector.

PubMed

Ritchie, Nicholas W M; Newbury, Dale E; Lindstrom, Abigail P

2011-12-01

Artifacts are the nemesis of trace element analysis in electron-excited energy dispersive X-ray spectrometry. Peaks that result from nonideal behavior in the detector or sample can fool even an experienced microanalyst into believing that they have trace amounts of an element that is not present. Many artifacts, such as the Si escape peak, absorption edges, and coincidence peaks, can be traced to the detector. Others, such as secondary fluorescence peaks and scatter peaks, can be traced to the sample. We have identified a new sample-dependent artifact that we attribute to Compton scattering of energetic X-rays generated in a small feature and subsequently scattered from a low atomic number matrix. It seems likely that this artifact has not previously been reported because it only occurs under specific conditions and represents a relatively small signal. However, with the advent of silicon drift detectors and their utility for trace element analysis, we anticipate that more people will observe it and possibly misidentify it. Though small, the artifact is not inconsequential. Under some conditions, it is possible to mistakenly identify the Compton scatter artifact as approximately 1% of an element that is not present.

A study of competitive adsorption of organic molecules onto mineral oxides using DRIFTS

DOE PAGES

Joan E. Thomas; Kelley, Michael J.

2009-10-20

In this study, analysis of DRIFTS spectra was used for a quantitative study of competitive adsorption of myristic and salicylic acids onto kaolinite or γ-alumina. Peaks unique to the ring or the chain were selected and single molecule studies used as calibration. Samples were exposed to hexane solution containing equal molecular quantities of each acid. The surface loading of salicylic acid was not influenced by the presence of myristic acid on either mineral but the maximum loading of myristic acid was decreased (46-50%) by salicylic acid. Displacement of myristic acid from {gamma}-alumina, but not kaolinite, was observed when excess salicylicmore » acid remained in solution. A 25% increase in the maximum loading was observed for kaolinite, but not for{gamma}-alumina. On {gamma}-alumina, after a loading of 1 molecule per nm 2, increased exposure resulted in salicylic acid adsorption only, this value is approximately the same for salicylic acid adsorption from aqueous solution or for water washed hexane treated samples. Thus a set of sites for adsorption of either acid is indicated together with other energetically less favorable sites, which can be occupied by salicylic, but not by myristic, acid.« less

Characteristics of coronal shock waves and solar type 2 radio bursts

NASA Technical Reports Server (NTRS)

Mann, G.; Classen, H.-T.

1995-01-01

In the solar corona shock waves generated by flares and/or coronal mass ejections can be observed by radio astronomical methods in terms of solar type 2 radio bursts. In dynamic radio spectra they appear as emission stripes slowly drifting from high to low frequencies. A sample of 25 solar type 2 radio bursts observed in the range of 40 - 170 MHz with a time resolution of 0.1 s by the new radiospectrograph of the Astrophvsikalisches Institut Potsdam in Tremsdorf is statistically investigated concerning their spectral features, i.e, drift rate, instantaneous bandwidth, and fundamental harmonic ratio. In-situ plasma wave measurements at interplanetary shocks provide the assumption that type 2 radio radiation is emitted in the vicinity of the transition region of shock waves. Thus, the instantaneous bandwidth of a solar type 2 radio burst would reflect the density jump across the associated shock wave. Comparing the inspection of the Rankine-Hugoniot relations of shock waves under coronal circumstances with those obtained from the observational study, solar type 2 radio bursts should be regarded to be generated by weak supercritical, quasi-parallel, fast magnetosonic shock waves in the corona.

Chromospheric Evaporation and Decimetric Radio Emission in Solar Flares

NASA Technical Reports Server (NTRS)

Aschwanden, Markus J.; Benz, Arnold O.

1995-01-01

We have discovered decimetric signatures of the chromospheric evaporation process. Evidence for the radio detection of chromospheric evaporation is based on the radio-inferred values of (1) the electron density, (2) the propagation speed, and (3) the timing, which are found to be in good agreement with statistical values inferred from the blueshifted Ca xix soft X-ray line. The physical basis of our model is that free-free absorption of plasma emission is strongly modified by the steep density gradient and the large temperature increase in the upflowing flare plasma. The steplike density increase at the chromospheric evaporation front causes a local discontinuity in the plasma frequency, manifested as almost infinite drift rate in decimetric type III bursts. The large temperature increase of the upflowing plasma considerably reduces the local free-free opacity (due to the T-(exp -3/2) dependence) and thus enhances the brightness of radio bursts emitted at the local plasma frequency near the chromospheric evaporation front, while a high-frequency cutoff is expected in the high-density regions behind the front, which can be used to infer the velocity of the upflowing plasma. From model calculations we find strong evidence that decimetric bursts with a slowly drifting high-frequency cutoff are produced by fundamental plasma emission, contrary to the widespread belief that decimetric bursts are preferentially emitted at the harmonic plasma level. We analyzed 21 flare episodes from 1991-1993 for which broadband (100-3000 MHz) radio dynamic spectra from Phoenix, hard X-ray data from BATSE/CGRO, and soft X-ray data from GOES were available. We detected slowly drifting high-frequency cutoffs between 1.1 and 3.0 GHz, with drift rates of -41 +/- 32 MHz/s, extending over time intervals of 24 +/- 23 s. Developing a density model for type III-emitting flare loops based on the statistically observed drift rate of type III bursts by Alvarez & Haddock, we infer velocities of up to 360 km/s for the upflowing plasma, with an average of v(sub CE) = 236 +/- 130 km /s for episodes with 5-15 s duration. The mean electron density of the upflowing plasma is n(sub e) = 5.2(+/-3.1) x 10(exp 10) /cu cm when it is first detected in radio, at coronal altitudes of h(sub 0) = 9.2 +/- 2.3 Mm.

Linking hysteresis patterns and variations in suspended sediment sources in a highly urbanized river: a case of the River Aire, UK

NASA Astrophysics Data System (ADS)

Vercruysse, Kim; Grabowski, Robert

2017-04-01

The natural sediment balance of rivers is often disturbed as a result of increased fine sediment influx from soil erosion and/or modifications to the river channel and floodplains, causing numerous problems related to ecology, water quality, flood risk and infrastructure. It is of great importance to understand fine sediment dynamics in rivers in order to manage the problems appropriately. However, despite decades of research, our understanding of fine sediment transport is not yet sufficient to fully explain the spatial and temporal variability in sediment concentrations in rivers. To this end, the study aims to investigate the importance of sediment source variations to explain hysteresis patterns in suspended sediment transport. A sediment fingerprinting technique based on infrared spectrometry was applied in the highly urbanized River Aire catchment in northern England to identify the dominant sources of suspended sediment. Three types of potential sediment source samples were collected: soil samples from pasture in three lithological areas (limestone, millstone grit and coal measures), eroding riverbanks and urban street dust. All source samples were analyzed with Diffuse Reflectance Infrared Fourier Transform spectrometry (DRIFTS). Discriminant analysis demonstrated that the source materials could be discriminated based on their respective infrared spectra. Infrared spectra of experimental mixtures were then used to develop statistical models to estimate relative source contributions from suspended sediment samples. Suspended sediment samples were collected during a set of high flow events between 2015 and 2016, showing different hysteresis patterns between suspended sediment concentration and discharge. The fingerprinting results suggest that pasture from the limestone area is the dominant source of fine sediment. However, significant variations in source contributions during and between events are present. Small events, in terms of discharge, are marked by relatively high contributions of urban street dust, while high stream flows correspond with higher sediment contributions from riverbanks and pasture. Seasonal variations in the dominant sources are also present. The results emphasize the importance of capturing sediment source variations to gain better insights into the drivers of fine sediment transport over various timescales.

Comparison of sub-Doppler-width resonances in transmission and reflection spectra of micrometer-thick Cs vapor layers

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

Krasteva, A., E-mail: anna0kr0stz@gmail.com; Cartaleva, S., E-mail: stefka-c@ie.bas.bg; Vartanyan, T., E-mail: tigran@vartanyan.com

2016-03-25

We report experimental study of resonance sign reversal at the hyperfine F{sub g} = 4 → F{sub e} = 5 transition on D{sub 2} line of {sup 133}Cs. Alkali vapors are confined in an optical cell with micrometric thickness. For circular polarization of the irradiating light, transmission and reflection spectra, recorded at different laser intensities and different temperature of alkali vapor, are studied and compared. At low laser intensity, in the transmission spectra we observe a narrow resonance of increased absorption (bright resonance) at the F{sub g} = 4 → F{sub e} = 5 transition, however in reflection spectra, recordedmore » at the same experimental conditions, this bright resonance transforms into a dark resonance of reduced absorption. A simple explanation is proposed in order to explain the observed difference between the transmission and reflection spectra.« less

Effects of Sample Preparation on the Infrared Reflectance Spectra of Powders

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

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

2015-05-22

While reflectance spectroscopy is a useful tool in identifying molecular compounds, laboratory measurement of solid (particularly powder) samples often is confounded by sample preparation methods. For example, both the packing density and surface roughness can have an effect on the quantitative reflectance spectra of powdered samples. Recent efforts in our group have focused on developing standard methods for measuring reflectance spectra that accounts for sample preparation, as well as other factors such as particle size and provenance. In this work, the effect of preparation method on sample reflectivity was investigated by measuring the directional-hemispherical spectra of samples that were hand-packedmore » as well as pressed into pellets using an integrating sphere attached to a Fourier transform infrared spectrometer. The results show that the methods used to prepare the sample have a substantial effect on the measured reflectance spectra, as do other factors such as particle size.« less

Measured neutron and gamma spectra from californium-252 in a tissue-equivalent medium.

PubMed

Elson, H R; Stupar, T A; Shapiro, A; Kereiakes, J G

1979-01-01

A method of experimentally obtaining both neutron and gamma-ray spectra in a scattering medium is described. The method utilizes a liquid-organic scintillator (NE-213) coupled with a pulse-shape discrimination circuit. This allows the separation of the neutron-induced pulse-height data from the gamma-ray pulse-height data. Using mathematical unfolding techniques, the two sets of pulse-height data were transformed to obtain the neutron and gamma-ray energy spectra. A small spherical detector was designed and constructed to reduce the errors incurred by attempting spectral measurements in a scattering medium. Demonstration of the utility of the system to obtain the neutron and gamma-ray spectra in a scattering medium was performed by characterizing the neutron and gamma-ray spectra at various sites about a 3.7-microgram (1.5 cm active length) californium-252 source in a tissue-equivalent medium.

Effects of sample preparation on the infrared reflectance spectra of powders

NASA Astrophysics Data System (ADS)

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

2015-05-01

While reflectance spectroscopy is a useful tool for identifying molecular compounds, laboratory measurement of solid (particularly powder) samples often is confounded by sample preparation methods. For example, both the packing density and surface roughness can have an effect on the quantitative reflectance spectra of powdered samples. Recent efforts in our group have focused on developing standard methods for measuring reflectance spectra that accounts for sample preparation, as well as other factors such as particle size and provenance. In this work, the effect of preparation method on sample reflectivity was investigated by measuring the directional-hemispherical spectra of samples that were hand-loaded as well as pressed into pellets using an integrating sphere attached to a Fourier transform infrared spectrometer. The results show that the methods used to prepare the sample can have a substantial effect on the measured reflectance spectra, as do other factors such as particle size.

Heterodyne-detected dispersed vibrational echo spectroscopy.

PubMed

Jones, Kevin C; Ganim, Ziad; Tokmakoff, Andrei

2009-12-24

We develop heterodyned dispersed vibrational echo spectroscopy (HDVE) and demonstrate the new capabilities in biophysical applications. HDVE is a robust ultrafast technique that provides a characterization of the real and imaginary components of third-order nonlinear signals with high sensitivity and single-laser-shot capability and can be used to extract dispersed pump-probe and dispersed vibrational echo spectra. Four methods for acquiring HDVE phase and amplitude spectra were compared: Fourier transform spectral interferometry, a new phase modulation spectral interferometry technique, and combination schemes. These extraction techniques were demonstrated in the context of protein amide I spectroscopy. Experimental HDVE and heterodyned free induction decay amide I spectra were explicitly compared to conventional dispersed pump-probe, dispersed vibrational echo, and absorption spectra. The new capabilities of HDVE were demonstrated by acquiring single-shot spectra and melting curves of ubiquitin and concentration-dependent spectra of insulin suitable for extracting the binding constant for dimerization. The introduced techniques will prove particularly useful in transient experiments, studying irreversible reactions, and micromolar concentration studies of small proteins.

The Cosmic-Ray Electron and Positron Spectra Measured at 1 AU during Solar Minimum Activity

NASA Astrophysics Data System (ADS)

Boezio, M.; Carlson, P.; Francke, T.; Weber, N.; Suffert, M.; Hof, M.; Menn, W.; Simon, M.; Stephens, S. A.; Bellotti, R.; Cafagna, F.; Castellano, M.; Circella, M.; De Marzo, C.; Finetti, N.; Papini, P.; Piccardi, S.; Spillantini, P.; Ricci, M.; Casolino, M.; De Pascale, M. P.; Morselli, A.; Picozza, P.; Sparvoli, R.; Barbiellini, G.; Bravar, U.; Schiavon, P.; Vacchi, A.; Zampa, N.; Grimani, C.; Mitchell, J. W.; Ormes, J. F.; Streitmatter, R. E.; Golden, R. L.; Stochaj, S. J.

2000-03-01

We report on a new measurement of the cosmic-ray electron and positron spectra. The data were collected by the balloon-borne experiment CAPRICE94, which was flown from Lynn Lake, Canada, on 1994 August 8-9 at an altitude corresponding to 3.9 g cm-2 of average residual atmosphere. The experiment used the NMSU-WIZARD/CAPRICE94 balloon-borne magnet spectrometer equipped with a solid radiator Ring Imaging Cerenkov (RICH) detector, a time-of-flight system, a tracking device consisting of drift chambers and multiwire proportional chambers, and a silicon-tungsten calorimeter. This was the first time a RICH detector was used together with an imaging calorimeter in a balloon-borne experiment. A total of 3211 electrons, with a rigidity at the spectrometer between 0.3 and 30 GV, and 734 positrons, between 0.3 and 10 GV, were identified with small backgrounds from other particles. The absolute energy spectra were determined in the energy region at the top of the atmosphere between 0.46 and 43.6 GeV for electrons and between 0.46 and 14.6 GeV for positrons. We found that the observed positron spectrum and the positron fraction are consistent with a pure secondary origin. A comparison of the theoretically predicted interstellar spectrum of electrons shows that the injection spectrum of primary electrons is steeper than that of the nucleonic components of cosmic rays. Furthermore, the observed electron and positron spectra can be reproduced from the interstellar spectra by a spherically symmetric model for solar modulation; hence, the modulation is independent of the sign of the particle charge.

Infrared Analysis Using Tissue Paper.

ERIC Educational Resources Information Center

Owen, Noel L.; Wood, Steven G.

1987-01-01

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

Fourier Transform Spectroscopy of Doubly Ionized Iron Group Elements for Astrophysical Applications

NASA Astrophysics Data System (ADS)

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

2005-05-01

Exciting new astrophysical spectra provided by both space-based (such as STIS, Hubble) and ground-based spectrographs (such as HIRES, Keck-1 telescope) are unable to be fully interpreted due to deficiencies in the database of laboratory measured atomic data such as transition wavelengths and oscillator strengths. The transition elements, particularly the Iron (3d) group, are extremely important for stellar astrophysics providing much of the observed stellar opacity, and the doubly ionized species dominate the spectra of hot (B-type) stars [1]. Transition wavelengths with uncertainties of ˜1:107 and oscillator strengths with uncertainties of ˜10% are required to fully interpret the astrophysical spectra. At Imperial College, we use a Penning discharge lamp with our unique Fourier transform spectrometer (FTS) [1] capable of measurements from the visible to the VUV (down to 135nm) at high resolution (typical wavenumber uncertainty ˜1:108). These measurements are supplemented by IR FTS spectra and grating spectra (beyond the 135nm limit) taken at the National Institute of Standards and Technology (NIST), USA. The spectra are analyzed to provide intensity and wavenumber calibrated linelists. This allows term analysis (calculating energy levels from the measured transition line wavelengths) and branching ratios (which can be combined with level lifetimes to produce oscillator strengths) to be determined. FTS measurements of Fe III in the UV and IR have been completed at Imperial and NIST and grating measurements are planned at NIST to complete the Fe III work. Similarly, Co III and Cr III measurements are currently ongoing at both Imperial and NIST. After completion of the analysis, the data will be disseminated to atomic databases (such as the NIST Atomic Spectra Database and the Vienna Atomic Line Database). This work is supported in part by NASA Grant NAG5-12668, PPARC and the Royal Society of the UK. [1] J. C. Pickering, Vibrational Spectroscopy, 29, 27-43 (2002)

VizieR Online Data Catalog: NiI transition probability measurements (Wood+, 2014)

NASA Astrophysics Data System (ADS)

Wood, M. P.; Lawler, J. E.; Sneden, C.; Cowan, J. J.

2014-04-01

As in much of our previous branching fraction work, this NiI branching fraction study makes use of archived FTS data from both the 1.0m Fourier Transform Spectrometer (FTS) previously at the National Solar Observatory (NSO) on Kitt Peak and the Chelsea Instruments FT500 UV FTS at Lund University in Sweden. Table 1 lists the 37 FTS spectra used in our NiI branching fraction study. All NSO spectra, raw interferograms, and header files are available in the NSO electronic archives. The 80 CCD frames of spectra from commercial Ni HCD lamps of the echelle spectrograph are listed in Table 2. (6 data files).

Gas Measurement Using Static Fourier Transform Infrared Spectrometers.

PubMed

Köhler, Michael H; Schardt, Michael; Rauscher, Markus S; Koch, Alexander W

2017-11-13

Online monitoring of gases in industrial processes is an ambitious task due to adverse conditions such as mechanical vibrations and temperature fluctuations. Whereas conventional Fourier transform infrared (FTIR) spectrometers use rather complex optical and mechanical designs to ensure stable operation, static FTIR spectrometers do not require moving parts and thus offer inherent stability at comparatively low costs. Therefore, we present a novel, compact gas measurement system using a static single-mirror Fourier transform spectrometer (sSMFTS). The system works in the mid-infrared range from 650 cm - 1 to 1250 cm - 1 and can be operated with a customized White cell, yielding optical path lengths of up to 120 cm for highly sensitive quantification of gas concentrations. To validate the system, we measure different concentrations of 1,1,1,2-Tetrafluoroethane (R134a) and perform a PLS regression analysis of the acquired infrared spectra. Thereby, the measured absorption spectra show good agreement with reference data. Since the system additionally permits measurement rates of up to 200 Hz and high signal-to-noise ratios, an application in process analysis appears promising.

Two-Dimensional Fourier Transform Applied to Helicopter Flyover Noise

NASA Technical Reports Server (NTRS)

Santa Maria, Odilyn L.

1999-01-01

A method to separate main rotor and tail rotor noise from a helicopter in flight is explored. Being the sum of two periodic signals of disproportionate, or incommensurate frequencies, helicopter noise is neither periodic nor stationary, but possibly harmonizable. The single Fourier transform divides signal energy into frequency bins of equal size. Incommensurate frequencies are therefore not adequately represented by any one chosen data block size. A two-dimensional Fourier analysis method is used to show helicopter noise as harmonizable. The two-dimensional spectral analysis method is first applied to simulated signals. This initial analysis gives an idea of the characteristics of the two-dimensional autocorrelations and spectra. Data from a helicopter flight test is analyzed in two dimensions. The test aircraft are a Boeing MD902 Explorer (no tail rotor) and a Sikorsky S-76 (4-bladed tail rotor). The results show that the main rotor and tail rotor signals can indeed be separated in the two-dimensional Fourier transform spectrum. The separation occurs along the diagonals associated with the frequencies of interest. These diagonals are individual spectra containing only information related to one particular frequency.

Two-Dimensional Fourier Transform Analysis of Helicopter Flyover Noise

NASA Technical Reports Server (NTRS)

SantaMaria, Odilyn L.; Farassat, F.; Morris, Philip J.

1999-01-01

A method to separate main rotor and tail rotor noise from a helicopter in flight is explored. Being the sum of two periodic signals of disproportionate, or incommensurate frequencies, helicopter noise is neither periodic nor stationary. The single Fourier transform divides signal energy into frequency bins of equal size. Incommensurate frequencies are therefore not adequately represented by any one chosen data block size. A two-dimensional Fourier analysis method is used to separate main rotor and tail rotor noise. The two-dimensional spectral analysis method is first applied to simulated signals. This initial analysis gives an idea of the characteristics of the two-dimensional autocorrelations and spectra. Data from a helicopter flight test is analyzed in two dimensions. The test aircraft are a Boeing MD902 Explorer (no tail rotor) and a Sikorsky S-76 (4-bladed tail rotor). The results show that the main rotor and tail rotor signals can indeed be separated in the two-dimensional Fourier transform spectrum. The separation occurs along the diagonals associated with the frequencies of interest. These diagonals are individual spectra containing only information related to one particular frequency.

Gas Measurement Using Static Fourier Transform Infrared Spectrometers

PubMed Central

Schardt, Michael; Rauscher, Markus S.; Koch, Alexander W.

2017-01-01

Online monitoring of gases in industrial processes is an ambitious task due to adverse conditions such as mechanical vibrations and temperature fluctuations. Whereas conventional Fourier transform infrared (FTIR) spectrometers use rather complex optical and mechanical designs to ensure stable operation, static FTIR spectrometers do not require moving parts and thus offer inherent stability at comparatively low costs. Therefore, we present a novel, compact gas measurement system using a static single-mirror Fourier transform spectrometer (sSMFTS). The system works in the mid-infrared range from 650 cm−1 to 1250 cm−1 and can be operated with a customized White cell, yielding optical path lengths of up to 120 cm for highly sensitive quantification of gas concentrations. To validate the system, we measure different concentrations of 1,1,1,2-Tetrafluoroethane (R134a) and perform a PLS regression analysis of the acquired infrared spectra. Thereby, the measured absorption spectra show good agreement with reference data. Since the system additionally permits measurement rates of up to 200 Hz and high signal-to-noise ratios, an application in process analysis appears promising. PMID:29137193

Autocorrelation Analysis Combined with a Wavelet Transform Method to Detect and Remove Cosmic Rays in a Single Raman Spectrum.

PubMed

Maury, Augusto; Revilla, Reynier I

2015-08-01

Cosmic rays (CRs) occasionally affect charge-coupled device (CCD) detectors, introducing large spikes with very narrow bandwidth in the spectrum. These CR features can distort the chemical information expressed by the spectra. Consequently, we propose here an algorithm to identify and remove significant spikes in a single Raman spectrum. An autocorrelation analysis is first carried out to accentuate the CRs feature as outliers. Subsequently, with an adequate selection of the threshold, a discrete wavelet transform filter is used to identify CR spikes. Identified data points are then replaced by interpolated values using the weighted-average interpolation technique. This approach only modifies the data in a close vicinity of the CRs. Additionally, robust wavelet transform parameters are proposed (a desirable property for automation) after optimizing them with the application of the method in a great number of spectra. However, this algorithm, as well as all the single-spectrum analysis procedures, is limited to the cases in which CRs have much narrower bandwidth than the Raman bands. This might not be the case when low-resolution Raman instruments are used.

Fourier spectroscopy with a one-million-point transformation

NASA Technical Reports Server (NTRS)

Connes, J.; Delouis, H.; Connes, P.; Guelachvili, G.; Maillard, J.; Michel, G.

1972-01-01

A new type of interferometer for use in Fourier spectroscopy has been devised at the Aime Cotton Laboratory of the National Center for Scientific Research (CNRS), Orsay, France. With this interferometer and newly developed computational techniques, interferograms comprising as many as one million samples can now be transformed. The techniques are described, and examples of spectra of thorium and holmium, derived from one million-point interferograms, are presented.

Characterisation of the initial degradation stage of Scots pine (Pinus sylvestris L.) sapwood after attack by brown-rot fungus Coniophora puteana.

PubMed

Irbe, Ilze; Andersone, Ingeborga; Andersons, Bruno; Noldt, Guna; Dizhbite, Tatiana; Kurnosova, Nina; Nuopponen, Mari; Stewart, Derek

2011-07-01

In our study, early period degradation (10 days) of Scots pine (Pinus sylvestris L.) sapwood by the brown-rot fungus Coniophora puteana (Schum.: Fr.) Karst. (BAM Ebw.15) was followed at the wood chemical composition and ultrastructure-level, and highlighted the generation of reactive oxygen species (ROS). An advanced decay period of 50 days was chosen for comparison of the degradation dynamics. Scanning UV microspectrophotometry (UMSP) analyses of lignin distribution in wood cells revealed that the linkages of lignin and polysaccharides were already disrupted in the early period of fungal attack. An increase in the lignin absorption A(280) value from 0.24 (control) to 0.44 in decayed wood was attributed to its oxidative modification which has been proposed to be generated by Fenton reaction derived ROS. The wood weight loss in the initial degradation period was 2%, whilst cellulose and lignin content decreased by 6.7% and 1%, respectively. Lignin methoxyl (-OCH3) content decreased from 15.1% (control) to 14.2% in decayed wood. Diffuse reflectance Fourier-transform infrared (DRIFT) spectroscopy corroborated the moderate loss in the hemicellulose and lignin degradation accompanying degradation. Electron paramagnetic resonance spectra and spin trapping confirmed the generation of ROS, such as hydroxyl radicals (HO∙), in the early wood degradation period. Our results showed that irreversible changes in wood structure started immediately after wood colonisation by fungal hyphae and the results generated here will assist in the understanding of the biochemical mechanisms of wood biodegradation by brown-rot fungi with the ultimate aim of developing novel wood protection methods.

[A new peak detection algorithm of Raman spectra].

PubMed

Jiang, Cheng-Zhi; Sun, Qiang; Liu, Ying; Liang, Jing-Qiu; An, Yan; Liu, Bing

2014-01-01

The authors proposed a new Raman peak recognition method named bi-scale correlation algorithm. The algorithm uses the combination of the correlation coefficient and the local signal-to-noise ratio under two scales to achieve Raman peak identification. We compared the performance of the proposed algorithm with that of the traditional continuous wavelet transform method through MATLAB, and then tested the algorithm with real Raman spectra. The results show that the average time for identifying a Raman spectrum is 0.51 s with the algorithm, while it is 0.71 s with the continuous wavelet transform. When the signal-to-noise ratio of Raman peak is greater than or equal to 6 (modern Raman spectrometers feature an excellent signal-to-noise ratio), the recognition accuracy with the algorithm is higher than 99%, while it is less than 84% with the continuous wavelet transform method. The mean and the standard deviations of the peak position identification error of the algorithm are both less than that of the continuous wavelet transform method. Simulation analysis and experimental verification prove that the new algorithm possesses the following advantages: no needs of human intervention, no needs of de-noising and background removal operation, higher recognition speed and higher recognition accuracy. The proposed algorithm is operable in Raman peak identification.

Estimating three-demensional energy transfer in isotropic turbulence

NASA Technical Reports Server (NTRS)

Li, K. S.; Helland, K. N.; Rosenblatt, M.

1980-01-01

To obtain an estimate of the spectral transfer function that indicates the rate of decay of energy, an x-wire probe was set at a fixed position, and two single wire probes were set at a number of locations in the same plane perpendicular to the mean flow in the wind tunnel. The locations of the single wire probes are determined by pseudo-random numbers (Monte Carlo). Second order spectra and cross spectra are estimated. The assumption of isotropy relative to second order spectra is examined. Third order spectra are also estimated corresponding to the positions specified. A Monte Carlo Fourier transformation of the downstream bispectra corresponding to integration across the plane perpendicular to the flow is carried out assuming isotropy. Further integration is carried out over spherical energy shells.

Separation of Atmospheric and Surface Spectral Features in Mars Global Surveyor Thermal Emission Spectrometer (TES) Spectra

NASA Technical Reports Server (NTRS)

Smith, Michael D.; Bandfield, Joshua L.; Christensen, Philip R.

2000-01-01

We present two algorithms for the separation of spectral features caused by atmospheric and surface components in Thermal Emission Spectrometer (TES) data. One algorithm uses radiative transfer and successive least squares fitting to find spectral shapes first for atmospheric dust, then for water-ice aerosols, and then, finally, for surface emissivity. A second independent algorithm uses a combination of factor analysis, target transformation, and deconvolution to simultaneously find dust, water ice, and surface emissivity spectral shapes. Both algorithms have been applied to TES spectra, and both find very similar atmospheric and surface spectral shapes. For TES spectra taken during aerobraking and science phasing periods in nadir-geometry these two algorithms give meaningful and usable surface emissivity spectra that can be used for mineralogical identification.

Differentiation of Normal and Malignant Breast Tissues using Infrared Spectroscopy

NASA Astrophysics Data System (ADS)

Mehrotra, Ranjana; Jangir, Deepak Kumar; Gupta, Alka; Kandpal, H. C.

2008-11-01

Infrared spectra of carcinomatous and their normal fore bearing tissues were collected in the 600 cm-1 to 4000 cm-1 region. Fourier Transform Infrared (FTIR) data of infiltrating ductal carcinoma of breast with different grades of malignancy from patients of different age groups were analyzed. Infrared spectra demonstrate significant spectral differences between the tumor sections of normal and the malignant breast tissues. In particular, changes in frequency and intensity in the spectra of protein, nucleic acid and glycogen were observed. This allows to make a qualitative and semi quantitative evaluation of the changes in proliferation activities from normal to diseased tissue. The findings establish a framework for additional studies, which may enable us to establish a relation of the diseased state with its infrared spectra.

Permanent-magnet energy spectrometer for electron beams from radiotherapy accelerators

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

McLaughlin, David J.; Shikhaliev, Polad M.; Matthews, Kenneth L.

2015-09-15

Purpose: The purpose of this work was to adapt a lightweight, permanent magnet electron energy spectrometer for the measurement of energy spectra of therapeutic electron beams. Methods: An irradiation geometry and measurement technique were developed for an approximately 0.54-T, permanent dipole magnet spectrometer to produce suitable latent images on computed radiography (CR) phosphor strips. Dual-pinhole electron collimators created a 0.318-cm diameter, approximately parallel beam incident on the spectrometer and an appropriate dose rate at the image plane (CR strip location). X-ray background in the latent image, reduced by a 7.62-cm thick lead block between the pinhole collimators, was removed usingmore » a fitting technique. Theoretical energy-dependent detector response functions (DRFs) were used in an iterative technique to transform CR strip net mean dose profiles into energy spectra on central axis at the entrance to the spectrometer. These spectra were transformed to spectra at 95-cm source to collimator distance (SCD) by correcting for the energy dependence of electron scatter. The spectrometer was calibrated by comparing peak mean positions in the net mean dose profiles, initially to peak mean energies determined from the practical range of central-axis percent depth-dose (%DD) curves, and then to peak mean energies that accounted for how the collimation modified the energy spectra (recalibration). The utility of the spectrometer was demonstrated by measuring the energy spectra for the seven electron beams (7–20 MeV) of an Elekta Infinity radiotherapy accelerator. Results: Plots of DRF illustrated their dependence on energy and position in the imaging plane. Approximately 15 iterations solved for the energy spectra at the spectrometer entrance from the measured net mean dose profiles. Transforming those spectra into ones at 95-cm SCD increased the low energy tail of the spectra, while correspondingly decreasing the peaks and shifting them to slightly lower energies. Energy calibration plots of peak mean energy versus peak mean position of the net mean dose profiles for each of the seven electron beams followed the shape predicted by the Lorentz force law for a uniform z-component of the magnetic field, validating its being modeled as uniform (0.542 ± 0.027 T). Measured Elekta energy spectra and their peak mean energies correlated with the 0.5-cm (7–13 MeV) and the 1.0-cm (13–20 MeV) R{sub 90} spacings of the %DD curves. The full-width-half-maximum of the energy spectra decreased with decreasing peak mean energy with the exception of the 9-MeV beam, which was anomalously wide. Similarly, R{sub 80–20} decreased linearly with peak mean energy with the exception of the 9 MeV beam. Both were attributed to suboptimal tuning of the high power phase shifter for the recycled radiofrequency power reentering the traveling wave accelerator. Conclusions: The apparatus and analysis techniques of the authors demonstrated that an inexpensive, lightweight, permanent magnet electron energy spectrometer can be used for measuring the electron energy distributions of therapeutic electron beams (6–20 MeV). The primary goal of future work is to develop a real-time spectrometer by incorporating a real-time imager, which has potential applications such as beam matching, ongoing beam tune maintenance, and measuring spectra for input into Monte Carlo beam calculations.« less

Permanent-magnet energy spectrometer for electron beams from radiotherapy accelerators.

PubMed

McLaughlin, David J; Hogstrom, Kenneth R; Carver, Robert L; Gibbons, John P; Shikhaliev, Polad M; Matthews, Kenneth L; Clarke, Taylor; Henderson, Alexander; Liang, Edison P

2015-09-01

The purpose of this work was to adapt a lightweight, permanent magnet electron energy spectrometer for the measurement of energy spectra of therapeutic electron beams. An irradiation geometry and measurement technique were developed for an approximately 0.54-T, permanent dipole magnet spectrometer to produce suitable latent images on computed radiography (CR) phosphor strips. Dual-pinhole electron collimators created a 0.318-cm diameter, approximately parallel beam incident on the spectrometer and an appropriate dose rate at the image plane (CR strip location). X-ray background in the latent image, reduced by a 7.62-cm thick lead block between the pinhole collimators, was removed using a fitting technique. Theoretical energy-dependent detector response functions (DRFs) were used in an iterative technique to transform CR strip net mean dose profiles into energy spectra on central axis at the entrance to the spectrometer. These spectra were transformed to spectra at 95-cm source to collimator distance (SCD) by correcting for the energy dependence of electron scatter. The spectrometer was calibrated by comparing peak mean positions in the net mean dose profiles, initially to peak mean energies determined from the practical range of central-axis percent depth-dose (%DD) curves, and then to peak mean energies that accounted for how the collimation modified the energy spectra (recalibration). The utility of the spectrometer was demonstrated by measuring the energy spectra for the seven electron beams (7-20 MeV) of an Elekta Infinity radiotherapy accelerator. Plots of DRF illustrated their dependence on energy and position in the imaging plane. Approximately 15 iterations solved for the energy spectra at the spectrometer entrance from the measured net mean dose profiles. Transforming those spectra into ones at 95-cm SCD increased the low energy tail of the spectra, while correspondingly decreasing the peaks and shifting them to slightly lower energies. Energy calibration plots of peak mean energy versus peak mean position of the net mean dose profiles for each of the seven electron beams followed the shape predicted by the Lorentz force law for a uniform z-component of the magnetic field, validating its being modeled as uniform (0.542 ± 0.027 T). Measured Elekta energy spectra and their peak mean energies correlated with the 0.5-cm (7-13 MeV) and the 1.0-cm (13-20 MeV) R90 spacings of the %DD curves. The full-width-half-maximum of the energy spectra decreased with decreasing peak mean energy with the exception of the 9-MeV beam, which was anomalously wide. Similarly, R80-20 decreased linearly with peak mean energy with the exception of the 9 MeV beam. Both were attributed to suboptimal tuning of the high power phase shifter for the recycled radiofrequency power reentering the traveling wave accelerator. The apparatus and analysis techniques of the authors demonstrated that an inexpensive, lightweight, permanent magnet electron energy spectrometer can be used for measuring the electron energy distributions of therapeutic electron beams (6-20 MeV). The primary goal of future work is to develop a real-time spectrometer by incorporating a real-time imager, which has potential applications such as beam matching, ongoing beam tune maintenance, and measuring spectra for input into Monte Carlo beam calculations.

Structure in the 3D Galaxy Distribution. III. Fourier Transforming the Universe: Phase and Power Spectra

NASA Technical Reports Server (NTRS)

Scargle, Jeffrey D.; Way, M. J.; Gazis, P. G.

2017-01-01

We demonstrate the effectiveness of a relatively straightforward analysis of the complex 3D Fourier transform of galaxy coordinates derived from redshift surveys. Numerical demonstrations of this approach are carried out on a volume-limited sample of the Sloan Digital Sky Survey redshift survey. The direct unbinned transform yields a complex 3D data cube quite similar to that from the Fast Fourier Transform of finely binned galaxy positions. In both cases, deconvolution of the sampling window function yields estimates of the true transform. Simple power spectrum estimates from these transforms are roughly consistent with those using more elaborate methods. The complex Fourier transform characterizes spatial distributional properties beyond the power spectrum in a manner different from (and we argue is more easily interpreted than) the conventional multipoint hierarchy. We identify some threads of modern large-scale inference methodology that will presumably yield detections in new wider and deeper surveys.

An algorithm for chlorophyll using first difference transformations of AVIRIS reflectance spectra

NASA Technical Reports Server (NTRS)

Novo, Evlyn; Gastil, Mary; Melack, John

1995-01-01

Experimental results have shown the existence of a strong relationship between chlorophyll alpha concentration and remote sensing reflectance measured at lake level with a high resolution spectroradiometer. The objective of our study was to investigate the relationship between surface chlorophyll alpha concentration at Mono Lake and water reflectance retrieved from Airborne Visible - Infrared Imaging Spectrometer (AVIRIS) data obtained in october 7, 1992. AVIRIS data were atmospherically corrected as described by Green et al. A description of the lake-level sampling is found in Melack and Gastil. The relationship between chlorophyll concentration and both the single band reflectance and the first difference transformation of the reflectance spectra for the first 40 AVIRIS spectral bands (400 nm to 740 nm) was examined. The relationship was then used to produce a map of the surface chlorophyll distribution.

Synthesis, crystal structure, vibrational spectra and theoretical calculations of quantum chemistry of a potential antimicrobial Meldrum's acid derivative

NASA Astrophysics Data System (ADS)

Campelo, M. J. M.; Freire, P. T. C.; Mendes Filho, J.; de Toledo, T. A.; Teixeira, A. M. R.; da Silva, L. E.; Bento, R. R. F.; Faria, J. L. B.; Pizani, P. S.; Gusmão, G. O. M.; Coutinho, H. D. M.; Oliveira, M. T. A.

2017-10-01

A new derivative of Meldrum's acid 5-((5-chloropyridin-2-ylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CYMM) of molecular formula C12H11ClN2O4 was synthesized and structurally characterized using single crystal X-ray diffraction technique. The vibrational properties of the crystal were studied by Fourier Transform infrared (FT-IR), Fourier Transform Raman (FT-Raman) techniques and theoretical calculations of quantum chemistry using Density functional theory (DFT) and Density functional perturbation theory (DFPT). A comparison with experimental spectra allowed the assignment of all the normal modes. The descriptions of the normal modes were carried by means of potential energy distribution (PED). Additionally, analysis of the antimicrobial activity and antibiotic resistance modulatory activity was carried out to evaluate the antibacterial potential of the CYMM.

Corroded surface roughness of copper analyzed by Fourier transform infrared mapping microscopy and optical profilometric study.

PubMed

Kasperek, J; Lefez, B; Beucher, E

2004-02-01

This study shows the effects of roughness on infrared spectra shapes of thin corrosion products on metallic substrates. The calculated spectra show that the baseline is mainly affected by increasing roughness and that such effects do not shift the position of the absorption bands. The model obtained has been used to extract data of artificial patina on a copper surface. Surface defects of copper substrates can be distinguished on the whole surface, from the morphological and chemical points of view, using optical profilometry and infrared microspectroscopy. An homogeneous layer of cuprite covers the surface except in the linear defects. Fourier transform infrared (FT-IR) analysis indicates that a mixture of atacamite and clinoatacamite is mainly located in these scratches. The width of these particular areas is in good agreement with profilometric observations.

X-ray absorption spectral studies of copper (II) mixed ligand complexes

NASA Astrophysics Data System (ADS)

Soni, B.; Dar, Davood Ah; Shrivastava, B. D.; Prasad, J.; Srivastava, K.

2014-09-01

X-ray absorption spectra at the K-edge of copper have been studied in two copper mixed ligand complexes, one having tetramethyethylenediamine (tmen) and the other having tetraethyethylenediamine (teen) as one of the ligands. The spectra have been recorded at BL-8 dispersive extended X-ray absorption fine structure (EXAFS) beamline at the 2.5 GeV INDUS- 2 synchrotron, RRCAT, Indore, India. The data obtained has been processed using the data analysis program Athena. The energy of the K-absorption edge, chemical shift, edge-width and shift of the principal absorption maximum in the complexes have been determined and discussed. The values of these parameters have been found to be approximately the same in both the complexes indicating that the two complexes possess similar chemical environment around the copper metal atom. The chemical shift has been utilized to estimate effective nuclear charge on the absorbing atom. The normalized EXAFS spectra have been Fourier transformed. The position of the first peak in the Fourier transform gives the value of first shell bond length, which is shorter than the actual bond length because of energy dependence of the phase factors in the sine function of the EXAFS equation. This distance is thus the phase- uncorrected bond length. Bond length has also been determined by Levy's, Lytle's and Lytle, Sayers and Stern's (LSS) methods. The results obtained from LSS and the Fourier transformation methods are comparable with each other, since both are phase uncorrected bond lengths.

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.

Fourier transform Raman spectroscopy and archaeology: a preliminary study of human teeth

NASA Astrophysics Data System (ADS)

Edwards, Howell G.; Farwell, Dennis W.; Roberts, Charlotte A.; Williams, Adrian C.

1994-01-01

The FT-Raman spectra of human bones and teeth in archaeological specimens dating to the 4th and 10th centuries AD from Romano-British and Anglo-Saxon burial sites in the U.K. have been recorded successfully using microscopic and remote sensing techniques. The samples exhibit fluorescence ascribed to mineral absorption from the grave soils but, nevertheless, good quality spectra are obtained. The versatility of the technique for non destructive sampling is demonstrated.

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.

High Resolution Spectroscopy to Support Atmospheric Measurements

NASA Technical Reports Server (NTRS)

Venkataraman, Malathy Devi

2003-01-01

Spectroscopic parameters (such as line position, intensity, broadening and shifting coefficients and their temperature dependences, line mixing coefficients etc.) for various molecular species of atmospheric interest are determined. In order to achieve these results, infrared spectra of several molecular bands are obtained using high-resolution recording instruments such as tunable diode laser spectrometer and Fourier transform spectrometers. Using sophisticated analysis routines (Multispectrum nonlinear least squares technique) these high-resolution infrared spectra are processed to determine the various spectral line parameters that are cited above. Spectra were taken using the McMath-Pierce Fourier transform spectrometer (FTS) at the National Solar Observatory on Kitt Peak, Arizona as well as the Bruker FTS at the Pacific Northwest National Laboratory (PNNL) at Richland, Washington. Most of the spectra are acquired not only at room temperature, but also at several different cold temperatures. This procedure is necessary to study the variation of the spectral line parameters as a function of temperature in order to simulate the Earth's and other planetary atmospheric environments. Depending upon the strength or weakness of the various bands recorded and analyzed, the length(s) of the absorption cells in which the gas samples under study are kept varied from a few centimeters up to several meters and the sample temperatures varied from approximately +30 C to -63 C. Research on several infrared bands of various molecular species and their isotopomers are undertaken. Those studies are briefly described.

FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 7-chloro-5-(2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one.

PubMed

Muthu, S; Prasath, M; Paulraj, E Isac; Balaji, R Arun

2014-01-01

The Fourier Transform infrared and Fourier Transform Raman spectra of 7-chloro-5 (2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one (7C3D4B) were recorded in the regions 4000-400 and 4000-100 cm(-1), respectively. The appropriate theoretical spectrograms for the IR and Raman spectra of the title molecule were also constructed. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with experimental IR spectra and they supported each other. Stability of the molecule arising from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond-like weak interaction has been analyzed using natural bond orbital (NBO) analysis by using B3LYP/6-31G(d,p) method. The results show that electron density (ED) in the σ* and π* antibonding orbitals and second-order delocalization energies E(2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The first order hyperpolarizability (βtotal) of this molecular system and related properties (β, μ, and Δα) are calculated using HF/6-31G(d,p) and B3LYP/6-31G(d,p) methods based on the finite-field approach. Copyright © 2013 Elsevier B.V. All rights reserved.

An improved model for whole genome phylogenetic analysis by Fourier transform.

PubMed

Yin, Changchuan; Yau, Stephen S-T

2015-10-07

DNA sequence similarity comparison is one of the major steps in computational phylogenetic studies. The sequence comparison of closely related DNA sequences and genomes is usually performed by multiple sequence alignments (MSA). While the MSA method is accurate for some types of sequences, it may produce incorrect results when DNA sequences undergone rearrangements as in many bacterial and viral genomes. It is also limited by its computational complexity for comparing large volumes of data. Previously, we proposed an alignment-free method that exploits the full information contents of DNA sequences by Discrete Fourier Transform (DFT), but still with some limitations. Here, we present a significantly improved method for the similarity comparison of DNA sequences by DFT. In this method, we map DNA sequences into 2-dimensional (2D) numerical sequences and then apply DFT to transform the 2D numerical sequences into frequency domain. In the 2D mapping, the nucleotide composition of a DNA sequence is a determinant factor and the 2D mapping reduces the nucleotide composition bias in distance measure, and thus improving the similarity measure of DNA sequences. To compare the DFT power spectra of DNA sequences with different lengths, we propose an improved even scaling algorithm to extend shorter DFT power spectra to the longest length of the underlying sequences. After the DFT power spectra are evenly scaled, the spectra are in the same dimensionality of the Fourier frequency space, then the Euclidean distances of full Fourier power spectra of the DNA sequences are used as the dissimilarity metrics. The improved DFT method, with increased computational performance by 2D numerical representation, can be applicable to any DNA sequences of different length ranges. We assess the accuracy of the improved DFT similarity measure in hierarchical clustering of different DNA sequences including simulated and real datasets. The method yields accurate and reliable phylogenetic trees and demonstrates that the improved DFT dissimilarity measure is an efficient and effective similarity measure of DNA sequences. Due to its high efficiency and accuracy, the proposed DFT similarity measure is successfully applied on phylogenetic analysis for individual genes and large whole bacterial genomes. Copyright © 2015 Elsevier Ltd. All rights reserved.

Line positions and intensities of the phosphine (PH 3) Pentad near 4.5μm

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

Malathy Devi, V.; Kleiner, Isabelle; Sams, Robert L.

2014-04-01

In order to improve the spectroscopic database for remote sensing of the giant planets, line positions and intensities are determined for the five bands (2ν 2, ν 2 + ν 4, 2ν 4, ν 1 and ν 3) that comprise the Pentad of PH 3 between 1950 and 2450 cm -1. Knowledge of PH 3 spectral line parameters in this region is important for the exploration of dynamics and chemistry on Saturn, (using existing Cassini/VIMS observations) and future near-IR data of Jupiter from Juno and ESA’s Jupiter Icy Moons Explorer (JUICE). For this study, spectra of pure PH 3 frommore » two Fourier transform spectrometers were obtained: (a) five high-resolution (0.00223 cm -1), high signal-to-noise (~1800) spectra recorded at room temperature (298.2 K) with the Bruker IFS 125HR Fourier transform spectrometer (FTS) at the Pacific Northwest National Laboratory (PNNL), Richland, Washington and (b) four high-resolution (at 0.0115 cm -1 resolution), high signal-to-noise (~700) spectra recorded at room temperature in the region 1800–5200 cm -1 using the McMath-Pierce Fourier transform spectrometer located at the National Solar Observatory (NSO) on Kitt Peak. Individual line parameters above 2150 cm -1 were retrieved by simultaneous multispectrum fittings of all five Bruker spectra, while retrievals with the four Kitt Peak spectra were done in the 1938–2168 cm -1 range spectrum by spectrum and averaged. In all, positions and intensities were obtained for more than 4400 lines. These included 53 A+A- split pairs of transitions (arising due to vibration–rotation interactions (Coriolis-type interaction) between the ν 3 and ν 1 fundamental bands) for K" = 3, 6, and 9. Over 3400 positions and 1750 intensities of these lines were ultimately identified as relatively unblended and modeled up to J = 14 and K = 12 with rms values of 0.00133 cm -1 and 7.7%, respectively. The PH 3 line parameters (observed positions and measured intensities with known quantum assignments) and Hamiltonian constants are reported. Finally, comparisons with other recent studies are discussed.« less

From grid cells and visual place cells to multimodal place cell: a new robotic architecture

PubMed Central

Jauffret, Adrien; Cuperlier, Nicolas; Gaussier, Philippe

2015-01-01

In the present study, a new architecture for the generation of grid cells (GC) was implemented on a real robot. In order to test this model a simple place cell (PC) model merging visual PC activity and GC was developed. GC were first built from a simple “several to one” projection (similar to a modulo operation) performed on a neural field coding for path integration (PI). Robotics experiments raised several practical and theoretical issues. To limit the important angular drift of PI, head direction information was introduced in addition to the robot proprioceptive signal coming from the wheel rotation. Next, a simple associative learning between visual place cells and the neural field coding for the PI has been used to recalibrate the PI and to limit its drift. Finally, the parameters controlling the shape of the PC built from the GC have been studied. Increasing the number of GC obviously improves the shape of the resulting place field. Yet, other parameters such as the discretization factor of PI or the lateral interactions between GC can have an important impact on the place field quality and avoid the need of a very large number of GC. In conclusion, our results show our GC model based on the compression of PI is congruent with neurobiological studies made on rodent. GC firing patterns can be the result of a modulo transformation of PI information. We argue that such a transformation may be a general property of the connectivity from the cortex to the entorhinal cortex. Our model predicts that the effect of similar transformations on other kinds of sensory information (visual, tactile, auditory, etc…) in the entorhinal cortex should be observed. Consequently, a given EC cell should react to non-contiguous input configurations in non-spatial conditions according to the projection from its different inputs. PMID:25904862

Complete transformation of ZnO and CuO nanoparticles in culture medium and lymphocyte cells during toxicity testing.

PubMed

Ivask, Angela; Scheckel, Kirk G; Kapruwan, Pankaj; Stone, Vicki; Yin, Hong; Voelcker, Nicolas H; Lombi, Enzo

2017-03-01

Here, we present evidence on complete transformation of ZnO and CuO nanoparticles, which are among the most heavily studied metal oxide particles, during 24 h in vitro toxicological testing with human T-lymphocytes. Synchrotron radiation-based X-ray absorption near edge structure (XANES) spectroscopy results revealed that Zn speciation profiles of 30 nm and 80 nm ZnO nanoparticles, and ZnSO 4 - exposed cells were almost identical with the prevailing species being Zn-cysteine. This suggests that ZnO nanoparticles are rapidly transformed during a standard in vitro toxicological assay, and are sequestered intracellularly, analogously to soluble Zn. Complete transformation of ZnO in the test conditions was further supported by almost identical Zn spectra in medium to which ZnO nanoparticles or ZnSO 4 was added. Likewise, Cu XANES spectra for CuO and CuSO 4 -exposed cells and cell culture media were similar. These results together with our observation on similar toxicological profiles of ZnO and soluble Zn, and CuO and soluble Cu, underline the importance of dissolution and subsequent transformation of ZnO and CuO nanoparticles during toxicological testing and provide evidence that the nano-specific effect of ZnO and CuO nanoparticles is negligible in this system. We strongly suggest to account for this aspect when interpreting the toxicological results of ZnO and CuO nanoparticles.

Dependence of transformation product formation on pH during photolytic and photocatalytic degradation of ciprofloxacin.

PubMed

Salma, Alaa; Thoröe-Boveleth, Sven; Schmidt, Torsten C; Tuerk, Jochen

2016-08-05

Ciprofloxacin (CIP) is a broad-spectrum antibiotic with five pH dependent species in aqueous medium, which makes its degradation behavior difficult to predict. For the identification of transformation products and prediction of degradation mechanisms, a new experimental concept making use of isotopically labeled compounds together with high resolution mass spectrometry was successfully established. The utilization of deuterated ciprofloxacin (CIP-d8) facilitated the prediction of three different degradation pathways and the corresponding degradation products, four of which were identified for the first time. Moreover, two molecular structures of previously reported transformation products were revised according to the mass spectra and product ion spectra of the deuterated transformation products. Altogether, 18 transformation products have been identified during the photolytic and photocatalytic reactions at different pH values (3, 5, 7 and 9). In this work the influence of pH on both reaction kinetics and degradation mechanism was investigated for direct ultraviolet photolysis (UV-C irradiation) and photocatalysis (TiO2/UV-C). It could be shown that the removal rates strongly depended on pH with highest removal rates at pH 9. A comparison with those at pH 3 clearly indicated that under acidic conditions ciprofloxacin cannot be easily excited by UV irradiation. We could confirm that the first reaction step for both oxidative treatment processes is mainly defluorination, followed by degradation at the piperazine ring of CIP. Copyright © 2016 Elsevier B.V. All rights reserved.

Structural transformations in austenitic stainless steel induced by deuterium implantation: irradiation at 100 K

NASA Astrophysics Data System (ADS)

Morozov, Oleksandr; Zhurba, Volodymyr; Neklyudov, Ivan; Mats, Oleksandr; Rud, Aleksandr; Chernyak, Nikolay; Progolaieva, Viktoria

2015-03-01

Deuterium thermal desorption spectra were investigated on the samples of austenitic stainless steel 18Cr10NiTi preimplanted at 100 K with deuterium ions in the dose range from 3 × 1015 to 5 × 1018 D/cm2. The kinetics of structural transformation development in the implantation steel layer was traced from deuterium thermodesorption spectra as a function of implanted deuterium concentration. At saturation of austenitic stainless steel 18Cr10NiTi with deuterium by means of ion implantation, structural-phase changes take place, depending on the dose of implanted deuterium. The maximum attainable concentration of deuterium in steel is C = 1 (at.D/at.met. = 1/1). The increase in the implanted dose of deuterium is accompanied by the increase in the retained deuterium content, and as soon as the deuterium concentration attains C ≈ 0.5 the process of shear martensitic structural transformation in steel takes place. It includes the formation of bands, body-centered cubic (bcc) crystal structure, and the ferromagnetic phase. Upon reaching the deuterium concentration C > 0.5, the presence of these molecules causes shear martensitic structural transformations in the steel, which include the formation of characteristic bands, bcc crystal structure, and the ferromagnetic phase. At C ≥ 0.5, two hydride phases are formed in the steel, the decay temperatures of which are 240 and 275 K. The hydride phases are formed in the bcc structure resulting from the martensitic structural transformation in steel.

Digital simulation of two-dimensional random fields with arbitrary power spectra and non-Gaussian probability distribution functions.

PubMed

Yura, Harold T; Hanson, Steen G

2012-04-01

Methods for simulation of two-dimensional signals with arbitrary power spectral densities and signal amplitude probability density functions are disclosed. The method relies on initially transforming a white noise sample set of random Gaussian distributed numbers into a corresponding set with the desired spectral distribution, after which this colored Gaussian probability distribution is transformed via an inverse transform into the desired probability distribution. In most cases the method provides satisfactory results and can thus be considered an engineering approach. Several illustrative examples with relevance for optics are given.

Duality and topology

NASA Astrophysics Data System (ADS)

Sacramento, P. D.; Vieira, V. R.

2018-04-01

Mappings between models may be obtained by unitary transformations with preservation of the spectra but in general a change in the states. Non-canonical transformations in general also change the statistics of the operators involved. In these cases one may expect a change of topological properties as a consequence of the mapping. Here we consider some dualities resulting from mappings, by systematically using a Majorana fermion representation of spin and fermionic problems. We focus on the change of topological invariants that results from unitary transformations taking as examples the mapping between a spin system and a topological superconductor, and between different fermionic systems.

Coloured computational imaging with single-pixel detectors based on a 2D discrete cosine transform

NASA Astrophysics Data System (ADS)

Liu, Bao-Lei; Yang, Zhao-Hua; Liu, Xia; Wu, Ling-An

2017-02-01

We propose and demonstrate a computational imaging technique that uses structured illumination based on a two-dimensional discrete cosine transform to perform imaging with a single-pixel detector. A scene is illuminated by a projector with two sets of orthogonal patterns, then by applying an inverse cosine transform to the spectra obtained from the single-pixel detector a full-colour image is retrieved. This technique can retrieve an image from sub-Nyquist measurements, and the background noise is easily cancelled to give excellent image quality. Moreover, the experimental set-up is very simple.

Pancam multispectral imaging results from the Spirit Rover at Gusev crater

USGS Publications Warehouse

Bell, J.F.; Squyres, S. W.; Arvidson, R. E.; Arneson, H.M.; Bass, D.; Blaney, D.; Cabrol, N.; Calvin, W.; Farmer, J.; Farrand, W. H.; Goetz, W.; Golombek, M.; Grant, J. A.; Greeley, R.; Guinness, E.; Hayes, A.G.; Hubbard, M.Y.H.; Herkenhoff, K. E.; Johnson, M.J.; Johnson, J. R.; Joseph, J.; Kinch, K.M.; Lemmon, M.T.; Li, R.; Madsen, M.B.; Maki, J.N.; Malin, M.; McCartney, E.; McLennan, S.; McSween, H.Y.; Ming, D. W.; Moersch, J.E.; Morris, R.V.; Dobrea, E.Z.N.; Parker, T.J.; Proton, J.; Rice, J. W.; Seelos, F.; Soderblom, J.; Soderblom, L.A.; Sohl-Dickstein, J. N.; Sullivan, R.J.; Wolff, M.J.; Wang, A.

2004-01-01

Panoramic Camera images at Gusev crater reveal a rock-strewn surface interspersed with high- to moderate-albedo fine-grained deposits occurring in part as drifts or in small circular swales or hollows. Optically thick coatings of fine-grained ferric iron-rich dust dominate most bright soil and rock surfaces. Spectra of some darker rock surfaces and rock regions exposed by brushing or grinding show near-infrared spectral signatures consistent with the presence of mafic silicates such as pyroxene or olivine. Atmospheric observations show a steady decline in dust opacity during the mission, and astronomical observations captured solar transits by the martian moons, Phobos and Deimos, as well as a view of Earth from the martian surface.

Pancam multispectral imaging results from the Spirit Rover at Gusev Crater.

PubMed

Bell, J F; Squyres, S W; Arvidson, R E; Arneson, H M; Bass, D; Blaney, D; Cabrol, N; Calvin, W; Farmer, J; Farrand, W H; Goetz, W; Golombek, M; Grant, J A; Greeley, R; Guinness, E; Hayes, A G; Hubbard, M Y H; Herkenhoff, K E; Johnson, M J; Johnson, J R; Joseph, J; Kinch, K M; Lemmon, M T; Li, R; Madsen, M B; Maki, J N; Malin, M; McCartney, E; McLennan, S; McSween, H Y; Ming, D W; Moersch, J E; Morris, R V; Dobrea, E Z Noe; Parker, T J; Proton, J; Rice, J W; Seelos, F; Soderblom, J; Soderblom, L A; Sohl-Dickstein, J N; Sullivan, R J; Wolff, M J; Wang, A

2004-08-06

Panoramic Camera images at Gusev crater reveal a rock-strewn surface interspersed with high- to moderate-albedo fine-grained deposits occurring in part as drifts or in small circular swales or hollows. Optically thick coatings of fine-grained ferric iron-rich dust dominate most bright soil and rock surfaces. Spectra of some darker rock surfaces and rock regions exposed by brushing or grinding show near-infrared spectral signatures consistent with the presence of mafic silicates such as pyroxene or olivine. Atmospheric observations show a steady decline in dust opacity during the mission, and astronomical observations captured solar transits by the martian moons, Phobos and Deimos, as well as a view of Earth from the martian surface.

A novel double-focusing time-of-flight mass spectrometer for absolute recoil ion cross sections measurements

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

Sigaud, L., E-mail: lsigaud@if.uff.br; Jesus, V. L. B. de; Ferreira, Natalia

In this work, the inclusion of an Einzel-like lens inside the time-of-flight drift tube of a standard mass spectrometer coupled to a gas cell—to study ionization of atoms and molecules by electron impact—is described. Both this lens and a conical collimator are responsible for further focalization of the ions and charged molecular fragments inside the spectrometer, allowing a much better resolution at the time-of-flight spectra, leading to a separation of a single mass-to-charge unit up to 100 a.m.u. The procedure to obtain the overall absolute efficiency of the spectrometer and micro-channel plate detector is also discussed.

Pancam multispectral imaging results from the Spirit Rover at Gusev Crater

NASA Technical Reports Server (NTRS)

Bell, J. F., III; Squyres, S. W.; Arvidson, R. E.; Arneson, H. M.; Bass, D.; Blaney, D.; Cabrol, N.; Calvin, W.; Farmer, J.; Farrand, W. H.;

A novel double-focusing time-of-flight mass spectrometer for absolute recoil ion cross sections measurements.

PubMed

Sigaud, L; de Jesus, V L B; Ferreira, Natalia; Montenegro, E C

2016-08-01

In this work, the inclusion of an Einzel-like lens inside the time-of-flight drift tube of a standard mass spectrometer coupled to a gas cell-to study ionization of atoms and molecules by electron impact-is described. Both this lens and a conical collimator are responsible for further focalization of the ions and charged molecular fragments inside the spectrometer, allowing a much better resolution at the time-of-flight spectra, leading to a separation of a single mass-to-charge unit up to 100 a.m.u. The procedure to obtain the overall absolute efficiency of the spectrometer and micro-channel plate detector is also discussed.

The status of the micro-calorimeter at Shanghai EBIT

NASA Astrophysics Data System (ADS)

Shen, Y.; Xiao, J.; Yao, K.; Yang, Y.; Lu, D.; Fu, Y. Q.; Tu, B. S.; Hutton, R.; Zou, Y. M.

2017-10-01

We present an overview of recent work on the micro-calorimeter at the Shanghai EBIT laboratory. The micro-calorimeter was established under a collaboration between the Shanghai EBIT laboratory and the Smithsonian Astrophysical Observatory. The first micro-calorimeter spectra of Ar XVII/XVIII from the Shanghai EBIT have recently been obtained. In our case, amplitude drift correction had to be made in order to get decent spectral resolution. The resolution at 3 keV is about 20 eV. The reason why the resolution is not as good as during offline tests (13 eV) is thought to be due vibrations from the Shanghai EBIT, to which it is directly connected via a stainless steel tube.

Examination of Spectral Transformations on Spectral Mixture Analysis

NASA Astrophysics Data System (ADS)

Deng, Y.; Wu, C.

2018-04-01

While many spectral transformation techniques have been applied on spectral mixture analysis (SMA), few study examined their necessity and applicability. This paper focused on exploring the difference between spectrally transformed schemes and untransformed scheme to find out which transformed scheme performed better in SMA. In particular, nine spectrally transformed schemes as well as untransformed scheme were examined in two study areas. Each transformed scheme was tested 100 times using different endmember classes' spectra under the endmember model of vegetation- high albedo impervious surface area-low albedo impervious surface area-soil (V-ISAh-ISAl-S). Performance of each scheme was assessed based on mean absolute error (MAE). Statistical analysis technique, Paired-Samples T test, was applied to test the significance of mean MAEs' difference between transformed and untransformed schemes. Results demonstrated that only NSMA could exceed the untransformed scheme in all study areas. Some transformed schemes showed unstable performance since they outperformed the untransformed scheme in one area but weakened the SMA result in another region.

Spectral ’Fingerprinting’ of Phytoplankton Populations by Two-Dimensional Fluorescence and Fourier-Transform-Based Pattern Recognition.

DTIC Science & Technology

1985-07-08

comparison to a library of known spectra. A preliminary study (Warner et al., 1984) of the application of this method to the pattern recognition of...case, the spectra from two blue-green algae are shown. Figure 3A indicates phycocyanin as the major fluorophore and 3B indicates phycoerythrin. Except...445. Ho, C.H., G.D. Christian, and E.R. Davidson, 1978. Application of the method of rank annihilation to quantitative analyses of multicomponent

Infrared Spectroscopy of Blood for Disease Identification

NASA Astrophysics Data System (ADS)

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

2003-09-01

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

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.

Calibrating AIS images using the surface as a reference

NASA Technical Reports Server (NTRS)

Smith, M. O.; Roberts, D. A.; Shipman, H. M.; Adams, J. B.; Willis, S. C.; Gillespie, A. R.

1987-01-01

A method of evaluating the initial assumptions and uncertainties of the physical connection between Airborne Imaging Spectrometer (AIS) image data and laboratory/field spectrometer data was tested. The Tuscon AIS-2 image connects to lab reference spectra by an alignment to the image spectral endmembers through a system gain and offset for each band. Images were calibrated to reflectance so as to transform the image into a measure that is independent of the solar radiant flux. This transformation also makes the image spectra directly comparable to data from lab and field spectrometers. A method was tested for calibrating AIS images using the surface as a reference. The surface heterogeneity is defined by lab/field spectral measurements. It was found that the Tuscon AIS-2 image is consistent with each of the initial hypotheses: (1) that the AIS-2 instrument calibration is nearly linear; (2) the spectral variance is caused by sub-pixel mixtures of spectrally distinct materials and shade, and (3) that sub-pixel mixtures can be treated as linear mixtures of pure endmembers. It was also found that the image can be characterized by relatively few endmembers using the AIS-2 spectra.

Quasi-classical approaches to vibronic spectra revisited

NASA Astrophysics Data System (ADS)

Karsten, Sven; Ivanov, Sergei D.; Bokarev, Sergey I.; Kühn, Oliver

2018-03-01

The framework to approach quasi-classical dynamics in the electronic ground state is well established and is based on the Kubo-transformed time correlation function (TCF), being the most classical-like quantum TCF. Here we discuss whether the choice of the Kubo-transformed TCF as a starting point for simulating vibronic spectra is as unambiguous as it is for vibrational ones. Employing imaginary-time path integral techniques in combination with the interaction representation allowed us to formulate a method for simulating vibronic spectra in the adiabatic regime that takes nuclear quantum effects and dynamics on multiple potential energy surfaces into account. Further, a generalized quantum TCF is proposed that contains many well-established TCFs, including the Kubo one, as particular cases. Importantly, it also provides a framework to construct new quantum TCFs. Applying the developed methodology to the generalized TCF leads to a plethora of simulation protocols, which are based on the well-known TCFs as well as on new ones. Their performance is investigated on 1D anharmonic model systems at finite temperatures. It is shown that the protocols based on the new TCFs may lead to superior results with respect to those based on the common ones. The strategies to find the optimal approach are discussed.

Parts-Per-Billion Mass Measurement Accuracy Achieved through the Combination of Multiple Linear Regression and Automatic Gain Control in a Fourier Transform Ion Cyclotron Resonance Mass Spectrometer

PubMed Central

Williams, D. Keith; Muddiman, David C.

2008-01-01

Fourier transform ion cyclotron resonance mass spectrometry has the ability to achieve unprecedented mass measurement accuracy (MMA); MMA is one of the most significant attributes of mass spectrometric measurements as it affords extraordinary molecular specificity. However, due to space-charge effects, the achievable MMA significantly depends on the total number of ions trapped in the ICR cell for a particular measurement. Even through the use of automatic gain control (AGC), the total ion population is not constant between spectra. Multiple linear regression calibration in conjunction with AGC is utilized in these experiments to formally account for the differences in total ion population in the ICR cell between the external calibration spectra and experimental spectra. This ability allows for the extension of dynamic range of the instrument while allowing mean MMA values to remain less than 1 ppm. In addition, multiple linear regression calibration is used to account for both differences in total ion population in the ICR cell as well as relative ion abundance of a given species, which also affords mean MMA values at the parts-per-billion level. PMID:17539605

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).

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

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

Schnitzler, Elijah G.; Zenchyzen, Brandi L. M.; Jäger, Wolfgang, E-mail: wolfgang.jaeger@ualberta.ca

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. Splittingsmore » 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.« less

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.

Molecular structure, vibrational spectra, NBO, UV and first order hyperpolarizability, analysis of 4-Chloro-dl-phenylalanine by density functional theory.

PubMed

Govindarasu, K; Kavitha, E

2014-12-10

The Fourier transform infrared (4000-400cm(-1)) and Fourier transform Raman (3500-50cm(-1)) spectra of 4-Chloro-dl-phenylalanine (4CLPA) were recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational wavenumbers were investigated with the help of density functional theory (DFT) method using B3LYP/6-31G(d,p) as basis set. The observed vibrational wavenumbers were compared with the calculated results. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction. Predicted electronic absorption spectra from TD-DFT calculation have been analyzed comparing with the UV-Vis (200-800nm) spectrum. The effects of chlorine and ethylene group substituent in benzene ring in the vibrational wavenumbers have been analyzed. The HOMO-LUMO energy gap explains the charge interaction taking place within the molecule. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of 4CLPA were calculated. The Chemical reactivity and chemical potential of 4CLPA is calculated. In addition, molecular electrostatic potential (MEP), frontier molecular orbital (FMO) analysis were investigated using theoretical calculations. Published by Elsevier B.V.

Prediction of valid acidity in intact apples with Fourier transform near infrared spectroscopy.

PubMed

Liu, Yan-De; Ying, Yi-Bin; Fu, Xia-Ping

2005-03-01

To develop nondestructive acidity prediction for intact Fuji apples, the potential of Fourier transform near infrared (FT-NIR) method with fiber optics in interactance mode was investigated. Interactance in the 800 nm to 2619 nm region was measured for intact apples, harvested from early to late maturity stages. Spectral data were analyzed by two multivariate calibration techniques including partial least squares (PLS) and principal component regression (PCR) methods. A total of 120 Fuji apples were tested and 80 of them were used to form a calibration data set. The influences of different data preprocessing and spectra treatments were also quantified. Calibration models based on smoothing spectra were slightly worse than that based on derivative spectra, and the best result was obtained when the segment length was 5 nm and the gap size was 10 points. Depending on data preprocessing and PLS method, the best prediction model yielded correlation coefficient of determination (r2) of 0.759, low root mean square error of prediction (RMSEP) of 0.0677, low root mean square error of calibration (RMSEC) of 0.0562. The results indicated the feasibility of FT-NIR spectral analysis for predicting apple valid acidity in a nondestructive way.

Theoretical investigations on molecular structure, vibrational spectra, HOMO, LUMO, NBO analysis and hyperpolarizability calculations of thiophene-2-carbohydrazide.

PubMed

Balachandran, V; Janaki, A; Nataraj, A

2014-01-24

The Fourier-Transform infrared and Fourier-Transform Raman spectra of thiophene-2-carbohydrazide (TCH) was recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1). Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of TCH were carried out by DFT (B3LYP) method with 6-311++G(d,p) as basis set. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. Stability of the molecule arising from hyper conjugative interaction and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. UV spectrum was measured in different solvent. The energy and oscillator strength are calculated by Time Dependant Density Functional Theory (TD-DFT) results. The calculated HOMO and LUMO energies also confirm that charge transfer occurs within the molecule. The complete assignments were performed on the basis of the potential energy distribution (PED) of vibrational modes, calculated with scaled quantum mechanics (SQM) method. Finally the theoretical FT-IR, FT-Raman, and UV spectra of the title molecule have also been constructed. Copyright © 2013 Elsevier B.V. All rights reserved.

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

PubMed

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

2016-01-15

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

Prediction of valid acidity in intact apples with Fourier transform near infrared spectroscopy*

PubMed Central

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

2005-01-01

To develop nondestructive acidity prediction for intact Fuji apples, the potential of Fourier transform near infrared (FT-NIR) method with fiber optics in interactance mode was investigated. Interactance in the 800 nm to 2619 nm region was measured for intact apples, harvested from early to late maturity stages. Spectral data were analyzed by two multivariate calibration techniques including partial least squares (PLS) and principal component regression (PCR) methods. A total of 120 Fuji apples were tested and 80 of them were used to form a calibration data set. The influences of different data preprocessing and spectra treatments were also quantified. Calibration models based on smoothing spectra were slightly worse than that based on derivative spectra, and the best result was obtained when the segment length was 5 nm and the gap size was 10 points. Depending on data preprocessing and PLS method, the best prediction model yielded correlation coefficient of determination (r 2) of 0.759, low root mean square error of prediction (RMSEP) of 0.0677, low root mean square error of calibration (RMSEC) of 0.0562. The results indicated the feasibility of FT-NIR spectral analysis for predicting apple valid acidity in a nondestructive way. PMID:15682498

Fourier-Transform Infrared Microspectroscopy, a Novel and Rapid Tool for Identification of Yeasts

PubMed Central

Wenning, Mareike; Seiler, Herbert; Scherer, Siegfried

2002-01-01

Fourier-transform infrared (FT-IR) microspectroscopy was used in this study to identify yeasts. Cells were grown to microcolonies of 70 to 250 μm in diameter and transferred from the agar plate by replica stamping to an IR-transparent ZnSe carrier. IR spectra of the replicas on the carrier were recorded using an IR microscope coupled to an IR spectrometer, and identification was performed by comparison to reference spectra. The method was tested by using small model libraries comprising reference spectra of 45 strains from 9 genera and 13 species, recorded with both FT-IR microspectroscopy and FT-IR macrospectroscopy. The results show that identification by FT-IR microspectroscopy is equivalent to that achieved by FT-IR macrospectroscopy but the time-consuming isolation of the organisms prior to identification is not necessary. Therefore, this method also provides a rapid tool to analyze mixed populations. Furthermore, identification of 21 Debaryomyces hansenii and 9 Saccharomyces cerevisiae strains resulted in 92% correct identification at the strain level for S. cerevisiae and 91% for D. hansenii, which demonstrates that the resolution power of FT-IR microspectroscopy may also be used for yeast typing at the strain level. PMID:12324312

Wave excitations of drifting two-dimensional electron gas under strong inelastic scattering

NASA Astrophysics Data System (ADS)

Korotyeyev, V. V.; Kochelap, V. A.; Varani, L.

2012-10-01

We have analyzed low-temperature behavior of two-dimensional electron gas in polar heterostructures subjected to a high electric field. When the optical phonon emission is the fastest relaxation process, we have found existence of collective wave-like excitations of the electrons. These wave-like excitations are periodic in time oscillations of the electrons in both real and momentum spaces. The excitation spectra are of multi-branch character with considerable spatial dispersion. There are one acoustic-type and a number of optical-type branches of the spectra. Their small damping is caused by quasi-elastic scattering of the electrons and formation of relevant space charge. Also there exist waves with zero frequency and finite spatial periods—the standing waves. The found excitations of the electron gas can be interpreted as synchronous in time and real space manifestation of well-known optical-phonon-transient-time-resonance. Estimates of parameters of the excitations for two polar heterostructures, GaN/AlGaN and ZnO/MgZnO, have shown that excitation frequencies are in THz-frequency range, while standing wave periods are in sub-micrometer region.

Constraining Aerosol Properties with the Spectrally-Resolved Phase Function of Pluto's Hazes

NASA Astrophysics Data System (ADS)

Parker, A. H.; Howett, C.; Olkin, C.; Protopapa, S.; Grundy, W. M.; Gladstone, R.; Young, L. A.; Horst, S. M.; Weaver, H. A., Jr.; Moore, J. M.; Ennico Smith, K.; Stern, A.

2017-12-01

The Multi-spectral Visible Imaging Camera (MVIC) and Lisa Hardaway Infrared Mapping Spectrometer (LEISA) aboard New Horizons imaged Pluto at high phase throughout departure from the system in July of 2015. The repeated MVIC color scans captured the phase behavior of Pluto's atmospheric hazes through phase angles of 165.0 to 169.5 degrees in four bandpasses in the visible and NIR. A spatially-resolved departure LEISA scan delivered moderate SNR NIR spectra of the hazes over wavelengths from 1.25 - 2.5 microns. Here we present our analysis of the departure MVIC and LEISA data, extracting high precision color phase curves of the hazes using the most up-to-date radiometric calibration and NIR gain drift corrections. We interpret these phase curves and spectra using Mie theory to constrain the size and composition of haze particles, with results indicating broad similarity to Titan aerosol analogues ("tholins"). Finally, we will explore the implications of the nature of these haze particles for the evolution of Pluto's surface as they settle out onto it over time.

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

NASA Astrophysics Data System (ADS)

Fajardo, Mario; Neel, Christopher; Lacina, David

2017-06-01

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

Nonrelativistic Perpendicular Shocks Modeling Young Supernova Remnants: Nonstationary Dynamics and Particle Acceleration at Forward and Reverse Shocks

NASA Astrophysics Data System (ADS)

Wieland, Volkmar; Pohl, Martin; Niemiec, Jacek; Rafighi, Iman; Nishikawa, Ken-Ichi

2016-03-01

For parameters that are applicable to the conditions at young supernova remnants, we present results of two-dimensional, three-vector (2D3V) particle-in-cell simulations of a non-relativistic plasma shock with a large-scale perpendicular magnetic field inclined at a 45^\\circ angle to the simulation plane to approximate three-dimensional (3D) physics. We developed an improved clean setup that uses the collision of two plasma slabs with different densities and velocities, leading to the development of two distinctive shocks and a contact discontinuity. The shock formation is mediated by Weibel-type filamentation instabilities that generate magnetic turbulence. Cyclic reformation is observed in both shocks with similar period, for which we note global variations due to shock rippling and local variations arising from turbulent current filaments. The shock rippling occurs on spatial and temporal scales produced by the gyro-motions of shock-reflected ions. The drift motion of electrons and ions is not a gradient drift, but is commensurate with {\\boldsymbol{E}}× {\\boldsymbol{B}} drift. We observe a stable supra-thermal tail in the ion spectra, but no electron acceleration because the amplitude of the Buneman modes in the shock foot is insufficient for trapping relativistic electrons. We see no evidence of turbulent reconnection. A comparison with other two-dimensional (2D) simulation results suggests that the plasma beta and the ion-to-electron mass ratio are not decisive for efficient electron acceleration, but the pre-acceleration efficacy might be reduced with respect to the 2D results once 3D effects are fully accounted for. Other microphysical factors may also play a part in limiting the amplitude of the Buneman waves or preventing the return of electrons to the foot region.

Spectroscopy of selected metal-containing diatomic molecules

NASA Astrophysics Data System (ADS)

Gordon, Iouli E.

Fourier transform infrared emission spectra of MnH and MnD were observed in the ground X7Sigma+ electronic state. The vibration-rotation bands from v = 1 → 0 to v = 3 → 2 for MnH, and from v = 1 → 0 to v = 4 → 3 for MnD were recorded at an instrumental resolution of 0.0085 cm-1. Spectroscopic constants were determined for each vibrational level and equilibrium constants were found from a Dunham-type fit. The equilibrium vibrational constant oe for MnH was found to be 1546.84518(65) cm-1, the equilibrium rotational constant Be was found to be 5.6856789(103) cm-1 and the equilibrium bond distance re was determined to be 1.7308601(47) A. New high resolution emission spectra of CoH and CoD molecules have been recorded in the 640 nm to 3.5 mum region using a Fourier transform spectrometer. Many bands were observed for the A'3phi- X3phi electronic transition of CoH and CoD. In addition, a new [13.3]4 electronic state was found by observing the [13.3]4-X3phi3 and [13.3]4- X3phi4 transitions in the spectrum of CoD. Analysis of the transitions with DeltaO = 0, +/-1 provided more accurate values of spin-orbit splittings between O = 4 and O = 3 components. The ground state for both molecules was fitted both to band and Dunham-type constants. The estimated band constants of the perturbed upper states were also obtained. The emission spectrum of gas-phase YbO has been investigated using a Fourier transform spectrometer. A total of 8 red-degraded bands in the range 9 800--11 300 cm-1 were recorded at a resolution of 0.04 cm-1. Because of the multiple isotopomers present in the spectra, only 3 bands were rotationally analyzed. Perturbations were identified in two of these bands and all 3 transitions were found to terminate at the X1Sigma+ ground electronic state. The electronic configurations that give rise to the observed states are discussed and molecular parameters for all of the analyzed bands are reported. Electronic spectra of the previously unobserved EuH and EuD molecules were studied by means of Fourier transform spectroscopy and laser-induced fluorescence. The extreme complexity of these transitions made rotational assignments of EuH bands impossible. However, the spin-spin interaction constant, lambda, and Fermi contact parameter, bF, in the ground X9Sigma- electronic state were estimated for the 151EuH and 153EuH isotopologues. Electronic spectra of SmH, SmCl, TmH and ErF molecules were recorded for the first time using Fourier transform spectrometer. The poor signal to noise ratio of the observed bands coupled with their complexity prevented a rotational analysis. The electronic states that may be involved in the observed transitions are discussed.

Spectroscopy of selected metal-containing diatomic molecules

NASA Astrophysics Data System (ADS)

Gordon, Iouli

Fourier transform infrared emission spectra of MnH and MnD were observed in the ground X7[sigma]+ electronic state. The vibration-rotation bands from v = 1 to 0 to v = 3 to 2 for MnH, and from v = 1 to 0 to v = 4 to 3 for MnD were recorded at an instrumental resolution of 0. 0085 cm-1. Spectroscopic constants were determined for each vibrational level and equilibrium constants were found from a Dunham-type fit. The equilibrium vibrational constant [omega]e for MnH was found to be 1546. 84518(65) cm-1, the equilibrium rotational constant Be was found to be 5. 6856789(103) cm-1 and the equilibrium bond distance re was determined to be 1. 7308601(47) ?. New high resolution emission spectra of CoH and CoD molecules have been recorded in the 640 nm to 3. 5 _m region using a Fourier transform spectrometer. Many bands were observed for the A'3?-X3? electronic transition of CoH and CoD. In addition, a new [13. 3]4 electronic state was found by observing the [13. 3]4- X3?3 and [13. 3]4-X3?4 transitions in the spectrum of CoD. Analysis of the transitions with [delta][omega] = 0, ?1 provided more accurate values of spin-orbit splittings between [omega] = 4 and [omega] = 3 components. The ground state for both molecules was fitted both to band and Dunham-type constants. The estimated band constants of the perturbed upper states were also obtained. The emission spectrum of gas-phase YbO has been investigated using a Fourier transform spectrometer. A total of 8 red-degraded bands in the range 9 800 ? 11 300 cm-1 were recorded at a resolution of 0. 04 cm-1. Because of the multiple isotopomers present in the spectra, only 3 bands were rotationally analyzed. Perturbations were identified in two of these bands and all 3 transitions were found to terminate at the X1[sigma]+ ground electronic state. The electronic configurations that give rise to the observed states are discussed and molecular parameters for all of the analyzed bands are reported. Electronic spectra of the previously unobserved EuH and EuD molecules were studied by means of Fourier transform spectroscopy and laser-induced fluorescence. The extreme complexity of these transitions made rotational assignments of EuH bands impossible. However, the spin-spin interaction constant, [lambda], and Fermi contact parameter, bF, in the ground X9[sigma]- electronic state were estimated for the 151EuH and 153EuH isotopologues. Electronic spectra of SmH, SmCl, TmH and ErF molecules were recorded for the first time using Fourier transform spectrometer. The poor signal to noise ratio of the observed bands coupled with their complexity prevented a rotational analysis. The electronic states that may be involved in the observed transitions are discussed.

Fourier spectra of resonant nuclear forward scattering: lineshape dependence on absorber thickness distribution

NASA Astrophysics Data System (ADS)

Rykov, A. I.; Nomura, K.; Wang, J.

2013-08-01

We report on recent developments in the analysis of nuclear forward scattering (NFS) using the Fourier transformation of measured time spectra. In the frequency domain, it is shown that the lineshape is generally described by the convolution of two intensity factors. One of them is Lorentzian related to free decay. We derived the expressions for the second factor related to the Frenkel exciton polariton formed in Mössbauer media. For stray particles of a powder spread over a 2D surface the particle size distribution can be derived from Mössbauer thickness distribution. The thickness-related lineshape is deconvolved through sharpening the Fourier NFS spectra. The lineshapes in these sharpened spectra are theoretically expressed via the parameters of the particle size distributions. Through fitting the lineshapes with our theoretical expressions the particle size distribution parameters were determined.

Inference of relativistic electron spectra from measurements of inverse Compton radiation

NASA Astrophysics Data System (ADS)

Craig, I. J. D.; Brown, J. C.

1980-07-01

The inference of relativistic electron spectra from spectral measurement of inverse Compton radiation is discussed for the case where the background photon spectrum is a Planck function. The problem is formulated in terms of an integral transform that relates the measured spectrum to the unknown electron distribution. A general inversion formula is used to provide a quantitative assessment of the information content of the spectral data. It is shown that the observations must generally be augmented by additional information if anything other than a rudimentary two or three parameter model of the source function is to be derived. It is also pointed out that since a similar equation governs the continuum spectra emitted by a distribution of black-body radiators, the analysis is relevant to the problem of stellar population synthesis from galactic spectra.

SPECTRAL EVOLUTION OF ANOMALOUS COSMIC RAYS AT VOYAGER 1 BEYOND THE TERMINATION SHOCK

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

Senanayake, U. K.; Florinski, V.; Cummings, A. C.

When the Voyager 1 spacecraft crossed the termination shock (TS) on 2004 December 16, the energy spectra of anomalous cosmic rays (ACRs) could not have been produced by steady-state diffusive shock acceleration. However, over the next few years, in the declining phase of the solar cycle, the spectra began to evolve into the expected power-law profile. Observations at the shock led to a broad range of alternative theories for ACR acceleration. In spite of that, in this work we show that the observations could be explained by assuming ACRs are accelerated at the TS. In this paper, we propose thatmore » the solar cycle had an important effect on the unrolling of the spectra in the heliosheath. To investigate the spectral evolution of ACRs, a magnetohydrodynamic background model with stationary solar-wind inner boundary conditions was used to model the transport of helium and oxygen ions. We used a backward-in-time stochastic integration technique where phase-space trajectories are integrated until the so-called “injection energy” is reached. Our simulation results were compared with Voyager 1 observations using three different diffusion models. It is shown that the spectral evolution of ACRs in the heliosheath at Voyager 1 could be explained by an increase in the source strength and an enhancement in diffusion as a result of a decrease of the turbulent correlation length in the declining phase of the solar cycle. At the same time, drift effects seem to have had a smaller effect on the evolution of the spectra.« less

Sensitivity analysis of tall buildings in Semarang, Indonesia due to fault earthquakes with maximum 7 Mw

NASA Astrophysics Data System (ADS)

Partono, Windu; Pardoyo, Bambang; Atmanto, Indrastono Dwi; Azizah, Lisa; Chintami, Rouli Dian

2017-11-01

Fault is one of the dangerous earthquake sources that can cause building failure. A lot of buildings were collapsed caused by Yogyakarta (2006) and Pidie (2016) fault source earthquakes with maximum magnitude 6.4 Mw. Following the research conducted by Team for Revision of Seismic Hazard Maps of Indonesia 2010 and 2016, Lasem, Demak and Semarang faults are three closest earthquake sources surrounding Semarang. The ground motion from those three earthquake sources should be taken into account for structural design and evaluation. Most of tall buildings, with minimum 40 meter high, in Semarang were designed and constructed following the 2002 and 2012 Indonesian Seismic Code. This paper presents the result of sensitivity analysis research with emphasis on the prediction of deformation and inter-story drift of existing tall building within the city against fault earthquakes. The analysis was performed by conducting dynamic structural analysis of 8 (eight) tall buildings using modified acceleration time histories. The modified acceleration time histories were calculated for three fault earthquakes with magnitude from 6 Mw to 7 Mw. The modified acceleration time histories were implemented due to inadequate time histories data caused by those three fault earthquakes. Sensitivity analysis of building against earthquake can be predicted by evaluating surface response spectra calculated using seismic code and surface response spectra calculated from acceleration time histories from a specific earthquake event. If surface response spectra calculated using seismic code is greater than surface response spectra calculated from acceleration time histories the structure will stable enough to resist the earthquake force.

MALDI-MS/MS with Traveling Wave Ion Mobility for the Structural Analysis of N-Linked Glycans

NASA Astrophysics Data System (ADS)

Harvey, David J.; Scarff, Charlotte A.; Crispin, Max; Scanlan, Christopher N.; Bonomelli, Camille; Scrivens, James H.

2012-11-01

The preference for singly charged ion formation by MALDI makes it a better choice than electrospray ionization for profiling mixtures of N-glycans. For structural analysis, fragmentation of negative ions often yields more informative spectra than fragmentation of positive ones but such ions are more difficult to produce from neutral glycans under MALDI conditions. This work investigates conditions for the formation of both positive and negative ions by MALDI from N-linked glycans released from glycoproteins and their subsequent MS/MS and ion mobility behaviour. 2,4,6-Trihydroxyacetophenone (THAP) doped with ammonium nitrate was found to give optimal ion yields in negative ion mode. Ammonium chloride or phosphate also yielded prominent adducts but anionic carbohydrates such as sulfated N-glycans tended to ionize preferentially. Carbohydrates adducted with all three adducts (phosphate, chloride, and nitrate) produced good negative ion CID spectra but those adducted with iodide and sulfate did not yield fragment ions although they gave stronger signals. Fragmentation paralleled that seen following electrospray ionization providing superior spectra than could be obtained by PSD on MALDI-TOF instruments or with ion traps. In addition, ion mobility drift times of the adducted glycans and the ability of this technique to separate isomers also mirrored those obtained following ESI sample introduction. Ion mobility also allowed profiles to be obtained from samples whose MALDI spectra showed no evidence of such ions allowing the technique to be used in conditions where sample amounts were limiting. The method was applied to N-glycans released from the recombinant human immunodeficiency virus glycoprotein, gp120.

Spectroscopy of carotenoids and its application to the investigation of autoxidation

NASA Astrophysics Data System (ADS)

Finkelshtein, E. I.; Krasnokutskaya, I. S.; Vakulova, L. A.

1999-05-01

The electronic and attenuated total reflection IR spectra of β-carotene, canthaxanthin, lycopene, axerophtene, retinyl acetate, methyl retinoate, and retinal were recorded and investigated. The main specimens were thin (thickness of about 0.1 μ) amorphous films on the optically transparent supports. In most cases the electronic spectra of the films differ from the solution ones. Alterations of the spectra during the exposing of the films to oxygen permit to propose the sequence of the oxidation products formation. The compounds with short polyenic chains conjugated with β-ionone ring are formed. Polyperoxides are the primary oxidation products, and they gradually transform firstly into epoxy and then into carbonyl compounds.

Continuous relaxation and retardation spectrum method for viscoelastic characterization of asphalt concrete

NASA Astrophysics Data System (ADS)

Bhattacharjee, Sudip; Swamy, Aravind Krishna; Daniel, Jo S.

2012-08-01

This paper presents a simple and practical approach to obtain the continuous relaxation and retardation spectra of asphalt concrete directly from the complex (dynamic) modulus test data. The spectra thus obtained are continuous functions of relaxation and retardation time. The major advantage of this method is that the continuous form is directly obtained from the master curves which are readily available from the standard characterization tests of linearly viscoelastic behavior of asphalt concrete. The continuous spectrum method offers efficient alternative to the numerical computation of discrete spectra and can be easily used for modeling viscoelastic behavior. In this research, asphalt concrete specimens have been tested for linearly viscoelastic characterization. The linearly viscoelastic test data have been used to develop storage modulus and storage compliance master curves. The continuous spectra are obtained from the fitted sigmoid function of the master curves via the inverse integral transform. The continuous spectra are shown to be the limiting case of the discrete distributions. The continuous spectra and the time-domain viscoelastic functions (relaxation modulus and creep compliance) computed from the spectra matched very well with the approximate solutions. It is observed that the shape of the spectra is dependent on the master curve parameters. The continuous spectra thus obtained can easily be implemented in material mix design process. Prony-series coefficients can be easily obtained from the continuous spectra and used in numerical analysis such as finite element analysis.

a 480 MHz Chirped-Pulse Fourier-Transform Microwave Spectrometer: Construction and Measurement of the Rotational Spectra of Divinyl Silane and 3,3-DIFLUOROPENTANE

NASA Astrophysics Data System (ADS)

Obenchain, Daniel A.; Steber, Amanda L.; Elliott, Ashley A.; Peebles, Rebecca A.; Peebles, Sean A.; Wurrey, Charles J.; Guirgis, Gamil A.

2010-06-01

A chirped-pulse Fourier-transform microwave (CP-FTMW) spectrometer based on the original Pate design has been constructed to allow analysis of any 480 MHz region in the 7 - 18 GHz range. A 1 μs chirped-pulse (0 - 240 MHz) from an arbitrary function generator is mixed with output from a microwave synthesizer and used to polarize a supersonic gas expansion; the resulting free induction decay is collected over 20 μs and Fourier-transformed on a 500 MHz oscilloscope to produce a rotational spectrum. A variety of molecules have now been studied with this instrument and results will be presented for numerous conformers of divinyl silane (predicted μtotal = 0.6 - 0.7 D) and the more polar 3,3-difluoropentane (predicted μtotal = 2.5 - 2.8 D). Two of the three possible conformers of divinyl silane were assigned (both having a C_1=C_2-Si-C_3 dihedral angle of -120° and a {C_2-Si-C_3=C_4} dihedral of either 0° (C_1 symmetry) or -120° (C_2 symmetry)). For 3,3-difluoropentane, three of the four possible {conformers} were identified: anti-gauche (C_1), gauche-gauche (C_2) and anti-anti (C2v). While rotational spectra for only the silicon isotopologues were observed for divinyl silane, measurement of the 13C spectra of 3,3-difluoropentane allowed heavy atom structure determinations for the anti-gauche and gauche-gauche conformers. Initial assignments of all spectra were made on the CP-FTMW {spectrometer}, and a Balle-Flygare FTMW spectrometer was used to compare frequencies of measured transitions and also to provide Stark effect data. Substitution (r_s) and inertial fit (r_0) structures will be compared with computational data and instrumental details will be presented. G.G. Brown, B.C. Dian, K.O. Douglass, S.M. Geyer, S.T. Shipman, B.H. Pate, Rev. Sci. Instrum., 79, (2008), 053103.

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.

Aerobic activated sludge transformation of vincristine and identification of the transformation products.

PubMed

Kosjek, Tina; Negreira, Noelia; Heath, Ester; López de Alda, Miren; Barceló, Damià

2018-01-01

This study aims to identify (bio)transformation products of vincristine, a plant alkaloid chemotherapy drug. A batch biotransformation experiment was set-up using activated sludge at two concentration levels with and without the addition of a carbon source. Sample analysis was performed on an ultra-high performance liquid chromatograph coupled to a high-resolution hybrid quadrupole-Orbitrap tandem mass spectrometer. To identify molecular ions of vincristine transformation products and to propose molecular and chemical structures, we performed data-dependent acquisition experiments combining full-scan mass spectrometry data with product ion spectra. In addition, the use of non-commercial detection and prediction algorithms such as MZmine 2 and EAWAG-BBD Pathway Prediction System, was proven to be proficient for screening for transformation products in complex wastewater matrix total ion chromatograms. In this study eleven vincristine transformation products were detected, nine of which were tentatively identified. Copyright © 2017 Elsevier B.V. All rights reserved.

Phosphate bonding to goethite and pyrolusite surfaces

USGS Publications Warehouse

Weiner, Eugene R.; Goldberg, M.C.; Boymel, P.M.

1984-01-01

Fourier transform infrared (FTIR) spectra were obtained from pure and phosphated goethite (??-FeOOH), and pyrolusite (MnO2). The nature of the phosphate-surface bond was determined to be binuclear for goethite and bidentate for pyrolusite.