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Sample records for cryogenic fourier-transform ion

  1. First Signal on the Cryogenic Fourier-Transform Ion Cyclotron Resonance Mass Spectrometer

    PubMed Central

    Lin, Cheng; Mathur, Raman; Aizikov, Kostantin; O'Connor, Peter B.

    2009-01-01

    The construction and achievement of the first signal on a cryogenic Fourier-transform ion cyclotron resonance mass spectrometer (FT-ICR-MS) are reported here, demonstrating proof-of-concept of this new instrument design. Building the FTICR cell into the cold bore of a superconducting magnet provided advantages over conventional warm bore design. At 4.2 K, the vacuum system cryopumps itself, thus removing the requirement for a large bore to achieve the desired pumping speed for maintaining base pressure. Furthermore, because the bore diameter has been reduced, the amount of magnet wire needed to achieve high field and homogeneity was also reduced, greatly decreasing the cost/Tesla of the magnet. The current instrument implements an actively shielded 14-Tesla magnet of vertical design with an external matrix assisted laser desorption/ionization (MALDI) source. The first signal was obtained by detecting the laser desorbed/ionized (LDI) C60+• ions, with the magnet at 7 Tesla, unshimmed, and the preamplifier mounted outside of the vacuum chamber at room temperature. A subsequent experiment done with the magnet at 14 Tesla and properly shimmed produced a C60 spectrum showing ∼350,000 resolving power at m/z ∼720. Increased magnetic field strength improves many FTMS performance parameters simultaneously, particularly mass resolving power and accuracy. PMID:17931882

  2. First signal on the cryogenic Fourier-transform ion cyclotron resonance mass spectrometer.

    PubMed

    Lin, Cheng; Mathur, Raman; Aizikov, Kostantin; O'Connor, Peter B

    2007-12-01

    The construction and achievement of the first signal on a cryogenic Fourier-transform ion cyclotron resonance mass spectrometer (FTICR-MS) are reported here, demonstrating proof-of-concept of this new instrument design. Building the FTICR cell into the cold bore of a superconducting magnet provided advantages over conventional warm bore design. At 4.2 K, the vacuum system cryopumps itself, thus removing the requirement for a large bore to achieve the desired pumping speed for maintaining base pressure. Furthermore, because the bore diameter has been reduced, the amount of magnet wire needed to achieve high field and homogeneity was also reduced, greatly decreasing the cost/Tesla of the magnet. The current instrument implements an actively shielded 14-Tesla magnet of vertical design with an external matrix-assisted laser desorption/ionization (MALDI) source. The first signal was obtained by detecting the laser desorbed/ionized (LDI) C(60)(+*) ions, with the magnet at 7 Tesla, unshimmed, and the preamplifier mounted outside of the vacuum chamber at room temperature. A subsequent experiment done with the magnet at 14 Tesla and properly shimmed produced a C(60) spectrum showing approximately 350,000 resolving power at m/z approximately 720. Increased magnetic field strength improves many FTMS performance parameters simultaneously, particularly mass resolving power and accuracy.

  3. Cryogenic Scan Mechanism for Fourier Transform Spectrometer

    NASA Technical Reports Server (NTRS)

    Brasunas, John C.; Francis, John L.

    2011-01-01

    A compact and lightweight mechanism has been developed to accurately move a Fourier transform spectrometer (FTS) scan mirror (a cube corner) in a near-linear fashion with near constant speed at cryogenic temperatures. This innovation includes a slide mechanism to restrict motion to one dimension, an actuator to drive the motion, and a linear velocity transducer (LVT) to measure the speed. The cube corner mirror is double-passed in one arm of the FTS; double-passing is required to compensate for optical beam shear resulting from tilting of the moving cube corner. The slide, actuator, and LVT are off-the-shelf components that are capable of cryogenic vacuum operation. The actuator drives the slide for the required travel of 2.5 cm. The LVT measures translation speed. A proportional feedback loop compares the LVT voltage with the set voltage (speed) to derive an error signal to drive the actuator and achieve near constant speed. When the end of the scan is reached, a personal computer reverses the set voltage. The actuator and LVT have no moving parts in contact, and have magnetic properties consistent with cryogenic operation. The unlubricated slide restricts motion to linear travel, using crossed roller bearings consistent with 100-million- stroke operation. The mechanism tilts several arc seconds during transport of the FTS mirror, which would compromise optical fringe efficiency when using a flat mirror. Consequently, a cube corner mirror is used, which converts a tilt into a shear. The sheared beam strikes (at normal incidence) a flat mirror at the end of the FTS arm with the moving mechanism, thereby returning upon itself and compensating for the shear

  4. First signal from a broadband cryogenic preamplifier cooled by circulating liquid nitrogen in a 7 T Fourier transform ion cyclotron resonance mass spectrometer.

    PubMed

    Choi, Myoung Choul; Lee, Jeong Min; Lee, Se Gyu; Choi, Sang Hwan; Choi, Yeon Suk; Lee, Kyung Jae; Kim, SeungYong; Kim, Hyun Sik; Stahl, Stefan

    2012-12-18

    Despite the outstanding performance of Fourier transform ion cyclotron/mass spectrometry (FTICR/MS), the complexity of the cellular proteome or natural compounds presents considerable challenges. Sensitivity is a key performance parameter of a FTICR mass spectrometer. By improving this parameter, the dynamic range of the instrument can be increased to improve the detection signal of low-abundance compounds or fragment ion peaks. In order to improve sensitivity, a cryogenic detection system was developed by the KBSI (Korean Basic Science Institute) in collaboration with Stahl-Electronics (Mettenheim, Germany). A simple, efficient liquid circulation cooling system was designed and a cryogenic preamplifier implemented inside a FTICR mass spectrometer. This cooling system circulates a cryoliquid from a Dewar to the "liquid circulation unit" through a CF flange to cool a copper block and a cryopreamplifier; the cooling medium is subsequently exhausted into the air. The cryopreamplifier can be operated over a very wide temperature range, from room temperature to low temperature environments (4.2 K). First, ion signals detected by the cryopreamplifier using a circulating liquid nitrogen cooling system were observed and showed a signal-to-noise ratio (S/N) about 130% better than that obtained at room temperature.

  5. Absorption mode Fourier transform electrostatic linear ion trap mass spectrometry.

    PubMed

    Hilger, Ryan T; Wyss, Phillip J; Santini, Robert E; McLuckey, Scott A

    2013-09-01

    In Fourier transform mass spectrometry, it is well-known that plotting the spectrum in absorption mode rather than magnitude mode has several advantages. However, magnitude spectra remain commonplace due to difficulties associated with determining the phase of each frequency at the onset of data acquisition, which is required for generating absorption spectra. The phasing problem for electrostatic traps is much simpler than for Fourier transform ion cyclotron resonance (FTICR) instruments, which greatly simplifies the generation of absorption spectra. Here, we present a simple method for generating absorption spectra from a Fourier transform electrostatic linear ion trap mass spectrometer. The method involves time shifting the data prior to Fourier transformation in order to synchronize the onset of data acquisition with the moment of ion acceleration into the electrostatic trap. Under these conditions, the initial phase of each frequency at the onset of data acquisition is zero. We demonstrate that absorption mode provides a 1.7-fold increase in resolution (full width at half maximum, fwhm) as well as reduced peak tailing. We also discuss methodology that may be applied to unsynchronized data in order to determine the time shift required to generate an absorption spectrum.

  6. Fourier transform ion cyclotron resonance mass spectrometry: a primer.

    PubMed

    Marshall, A G; Hendrickson, C L; Jackson, G S

    1998-01-01

    This review offers an introduction to the principles and generic applications of FT-ICR mass spectrometry, directed to readers with no prior experience with the technique. We are able to explain the fundamental FT-ICR phenomena from a simplified theoretical treatment of ion behavior in idealized magnetic and electric fields. The effects of trapping voltage, trap size and shape, and other nonidealities are manifested mainly as perturbations that preserve the idealized ion behavior modified by appropriate numerical correction factors. Topics include: effect of ion mass, charge, magnetic field, and trapping voltage on ion cyclotron frequency; excitation and detection of ICR signals; mass calibration; mass resolving power and mass accuracy; upper mass limit(s); dynamic range; detection limit, strategies for mass and energy selection for MSn; ion axialization, cooling, and remeasurement; and means for guiding externally formed ions into the ion trap. The relation of FT-ICR MS to other types of Fourier transform spectroscopy and to the Paul (quadrupole) ion trap is described. The article concludes with selected applications, an appendix listing accurate fundamental constants needed for ultrahigh-precision analysis, and an annotated list of selected reviews and primary source publications that describe in further detail various FT-ICR MS techniques and applications.

  7. Data processing in Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Qi, Yulin; O'Connor, Peter B

    2014-01-01

    The Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer intricately couples advanced physics, instrumentation, and electronics with chemical and particularly biochemical research. However, general understanding of the data processing methodologies used lags instrumentation, and most data processing algorithms we are familiar with in FT-ICR are not well studied; thus, professional skill and training in FT-ICR operation and data analysis is still the key to achieve high performance in FT-ICR. This review article is focused on FT-ICR data processing, and explains the procedures step-by-step for users with the goal of maximizing spectral features, such as mass accuracy, resolving power, dynamic range, and detection limits.

  8. External Second Gate-Fourier Transform Ion Mobility Spectrometry.

    SciTech Connect

    Tarver, Edward E., III

    2005-01-01

    Ion mobility spectrometry (IMS) is recognized as one of the most sensitive and versatile techniques for the detection of trace levels of organic vapors. IMS is widely used for detecting contraband narcotics, explosives, toxic industrial compounds and chemical warfare agents. Increasing threat of terrorist attacks, the proliferation of narcotics, Chemical Weapons Convention treaty verification as well as humanitarian de-mining efforts has mandated that equal importance be placed on the analysis time as well as the quality of the analytical data. (1) IMS is unrivaled when both speed of response and sensitivity has to be considered. (2) With conventional (signal averaging) IMS systems the number of available ions contributing to the measured signal to less than 1%. Furthermore, the signal averaging process incorporates scan-to-scan variations decreasing resolution. With external second gate Fourier Transform ion mobility spectrometry (FT-IMS), the entrance gate frequency is variable and can be altered in conjunction with other data acquisition parameters to increase the spectral resolution. The FT-IMS entrance gate operates with a 50% duty cycle and so affords a 7 to 10-fold increase in sensitivity. Recent data on high explosives are presented to demonstrate the parametric optimization in sensitivity and resolution of our system.

  9. Planetary infrared astronomy using a cryogenic postdisperser on Fourier transform spectrometers

    NASA Technical Reports Server (NTRS)

    Jennings, D. E.; Kunde, V. G.; Hanel, R. A.; Maguire, W. C.; Lamb, G. M.

    1986-01-01

    High resolution infrared spectra of planets from ground-based observatories were analyzed and instrumentation to improve sensitivity was developed. A cryogenic postdisperser (a narrow bandpass spectral filter) for use with Fourier transform spectrometers (FTS's) at facility observatories was constructed. This instrument has improved the sensitivity of FTS observations at 8 to 20 microns by about an order of magnitude. Spectra of Jupiter, Saturn and Comet Halley were obtained using the postdisperser with FTS facilities at the Kitt Peak 4-meter and McMath telescopes. Spectral resolution as high as 0.01/cm was achieved.

  10. Ion collision cross section measurements in Fourier transform-based mass analyzers.

    PubMed

    Li, Dayu; Tang, Yang; Xu, Wei

    2016-06-01

    With the increasing demands of molecular structure analysis, several methods have been developed to measure ion collision cross sections within Fourier transform (FT) based mass analyzers. Particularly in the recent three years since 2012, the method of obtaining biomolecule collision cross sections was achieved in Fourier transform ion cyclotron resonance (FT-ICR) cells. Furthermore, similar methods have been realized or proposed for orbitraps and quadrupole ion traps. This technique adds a new ion structure analysis capability to FT-based mass analyzers. By providing complementary ion structure information, it could be used together with tandem mass spectrometry and ion mobility spectroscopy techniques. Although many questions and challenges remain, this technique potentially would greatly enhance the ion structure analysis capability of a mass spectrometer, and provide a new tool for chemists and biochemists.

  11. Laser desorption studies of high mass biomolecules in Fourier-transform ion cyclotron resonance mass spectrometry.

    PubMed Central

    Solouki, T; Russell, D H

    1992-01-01

    Matrix-assisted laser desorption ionization is used to obtain Fourier-transform ion cyclotron resonance mass spectra of model peptides (e.g., gramicidin S, angiotensin I, renin substrate, melittin, and bovine insulin). Matrix-assisted laser desorption ionization yields ions having appreciable kinetic energies. Two methods for trapping the high kinetic energy ions are described: (i) the ion signal for [M+H]+ ions is shown to increase with increasing trapping voltages, and (ii) collisional relaxation is used for the detection of [M+H]+ ions of bovine insulin. Images PMID:1378614

  12. C60 Secondary Ion Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

    SciTech Connect

    Smith, Donald F.; Robinson, Errol W.; Tolmachev, Aleksey V.; Heeren, Ronald M.; Pasa-Tolic, Ljiljana

    2011-12-15

    Secondary ion mass spectrometry (SIMS) has seen increased application for high spatial chemical imaging of complex biological surfaces. The advent and commercial availability of cluster and polyatomic primary ion sources (e.g. Au and Bi cluster and buckminsterfullerene (C60)) provide improved secondary ion yield and decreased fragmentation of surface species, thus accessibility to intact molecular ions. Despite developments in primary ion sources, development of mass spectrometers to fully exploit their advantages has been limited. Tandem mass spectrometry for identification of secondary ions is highly desirable, but implementation has proven to be difficult. Similarly, high mass resolution and high mass measurement accuracy would greatly improve the chemical specificity of SIMS. Here we combine, for the first time, the advantages of a C60 primary ion source with the ultra-high mass resolving power and high mass measurement accuracy of Fourier transform ion cyclotron resonance mass spectrometry. Mass resolving power in excess of 100,000 (m/Δm50%) is demonstrated, with mass measurement accuracies below 3 parts-per-million. Imaging of mouse brain tissue at 40 μm pixel size is shown. Tandem mass spectrometry of ions from biological tissue is demonstrated and molecular formulae can be assigned to fragment ions.

  13. Fast neutral beam ion source coupled to a Fourier transform ion cyclotron resonance mass spectrometer

    SciTech Connect

    Hill, N.C.; Limbach, P.A.; Shomo, R.E. II; Marshall, A.G. ); Appelhans, A.D.; Delmore, J.E. )

    1991-11-01

    The coupling of an autoneutralizing SF{sup {minus}}{sub 6} fast ion-beam gun to a Fourier transform ion cyclotron resonance (FT/ICR) mass spectrometer is described. The fast neutral beam provides for secondary-ion-type FT/ICR mass analysis (e.g., production of abundant pseudomolecular (M+H){sup +} ions) of involatile samples without the need for external ion injection, since ions are formed at the entrance to the ICR ion trap. The design, construction, and testing of the hybrid instrument are described. The feasibility of the experiment (for both broadband and high-resolution FT/ICR positive-ion mass spectra) is demonstrated with {ital tetra}-butylammonium bromide and a Tylenol{sup ( )} sample. The ability to analyze high molecular weight polymers with high mass resolution is demonstrated for Teflon{sup ( )}. All of the advantages of the fast neutral beam ion source previously demonstrated with quadrupole mass analysis are preserved, and the additional advantages of FT/ICR mass analysis (e.g., high mass resolving power, ion trapping) are retained.

  14. Fast neutral beam ion source coupled to a Fourier transform ion cyclotron resonance mass spectrometer

    NASA Astrophysics Data System (ADS)

    Hill, Nicholas C.; Limbach, Patrick A.; Shomo, Ronald E., II; Marshall, Alan G.; Appelhans, Anthony D.; Delmore, James E.

    1991-11-01

    The coupling of an autoneutralizing SF-6 fast ion-beam gun to a Fourier transform ion cyclotron resonance (FT/ICR) mass spectrometer is described. The fast neutral beam provides for secondary-ion-type FT/ICR mass analysis [e.g., production of abundant pseudomolecular (M+H)+ ions] of involatile samples without the need for external ion injection, since ions are formed at the entrance to the ICR ion trap. The design, construction, and testing of the hybrid instrument are described. The feasibility of the experiment (for both broadband and high-resolution FT/ICR positive-ion mass spectra) is demonstrated with tetra-butylammonium bromide and a Tylenol■ sample. The ability to analyze high molecular weight polymers with high mass resolution is demonstrated for Teflon■. All of the advantages of the fast neutral beam ion source previously demonstrated with quadrupole mass analysis are preserved, and the additional advantages of FT/ICR mass analysis (e.g., high mass resolving power, ion trapping) are retained.

  15. Ion Trap with Narrow Aperture Detection Electrodes for Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Nagornov, Konstantin O.; Kozhinov, Anton N.; Tsybin, Oleg Y.; Tsybin, Yury O.

    2015-05-01

    The current paradigm in ion trap (cell) design for Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) is the ion detection with wide aperture detection electrodes. Specifically, excitation and detection electrodes are typically 90° wide and positioned radially at a similar distance from the ICR cell axis. Here, we demonstrate that ion detection with narrow aperture detection electrodes (NADEL) positioned radially inward of the cell's axis is feasible and advantageous for FT-ICR MS. We describe design details and performance characteristics of a 10 T FT-ICR MS equipped with a NADEL ICR cell having a pair of narrow aperture (flat) detection electrodes and a pair of standard 90° excitation electrodes. Despite a smaller surface area of the detection electrodes, the sensitivity of the NADEL ICR cell is not reduced attributable to improved excite field distribution, reduced capacitance of the detection electrodes, and their closer positioning to the orbits of excited ions. The performance characteristics of the NADEL ICR cell are comparable with the state-of-the-art FT-ICR MS implementations for small molecule, peptide, protein, and petroleomics analyses. In addition, the NADEL ICR cell's design improves the flexibility of ICR cells and facilitates implementation of advanced capabilities (e.g., quadrupolar ion detection for improved mainstream applications). It also creates an intriguing opportunity for addressing the major bottleneck in FTMS—increasing its throughput via simultaneous acquisition of multiple transients or via generation of periodic non-sinusoidal transient signals.

  16. Improved ion optics for introduction of ions into a 9.4-T Fourier transform ion cyclotron resonance mass spectrometer

    SciTech Connect

    Chen, Yu; Leach, Franklin E.; Kaiser, Nathan K.; Dang, Xibei; Ibrahim, Yehia M.; Norheim, Randolph V.; Anderson, Gordon A.; Smith, Richard D.; Marshall, Alan G.

    2015-01-19

    Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry provides unparalleled mass accuracy and resolving power.[1],[2] With electrospray ionization (ESI), ions are typically transferred into the mass spectrometer through a skimmer, which serves as a conductance-limiting orifice. However, the skimmer allows only a small fraction of incoming ions to enter the mass spectrometer. An ion funnel, originally developed by Smith and coworkers at Pacific Northwest National Laboratory (PNNL)[3-5] provides much more efficient ion focusing and transfer. The large entrance aperture of the ion funnel allows almost all ions emanating from a heated capillary to be efficiently captured and transferred, resulting in nearly lossless transmission.

  17. The Spontaneous Loss of Coherence Catastrophe in Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

    PubMed Central

    Aizikov, Konstantin; Mathur, Raman; O’Connor, Peter B.

    2009-01-01

    The spontaneous loss of coherence catastrophe (SLCC) is a frequently observed, yet poorly studied, space-charge related effect in Fourier-transform ion cyclotron resonance mass spectrometry (FTICR-MS). This manuscript presents an application of the filter diagonalization method (FDM) in the analysis of this phenomenon. The temporal frequency behavior reproduced by frequency shift analysis using the FDM shows the complex nature of the SLCC, which can be explained by a combination of factors occurring concurrently, governed by electrostatics and ion packet trajectories inside the ICR cell. PMID:19013078

  18. Fourier transform C-13 NMR analysis of some free and potassium-ion complexed antibiotics.

    NASA Technical Reports Server (NTRS)

    Ohnishi, M.; Fedarko, M.-C.; Baldeschwieler, J. D.; Johnson, L. F.

    1972-01-01

    Fourier transforms of the noise-decoupled, natural abundance C-13 NMR free induction decays of the cyclic antibiotic valinomycin and its potassium-ion complex have been obtained at 25.2 MHz. Comparisons are made with C-13 NMR spectra taken at 22.6 MHz of the cyclic antibiotic nonactin and the synthetic polyether dicyclohexyl-18-crown-6 and their potassium complexes. The results obtained suggest that conformational rearrangements of the molecule as a whole can compete with direct interactions between carbons and the potassium ion in determining C-13 chemical shift differences between the free and complexed species.

  19. Improved ion optics for introduction of ions into a 9.4-T Fourier transform ion cyclotron resonance mass spectrometer.

    PubMed

    Chen, Yu; Leach, Franklin E; Kaiser, Nathan K; Dang, Xibei; Ibrahim, Yehia M; Norheim, Randolph V; Anderson, Gordon A; Smith, Richard D; Marshall, Alan G

    2015-01-01

    Enhancements to the ion source and transfer optics of our 9.4 T Fourier transform ion cyclotron resonance (ICR) mass spectrometer have resulted in improved ion transmission efficiency for more sensitive mass measurement of complex mixtures at the MS and MS/MS levels. The tube lens/skimmer has been replaced by a dual ion funnel and the following octopole by a quadrupole for reduced ion cloud radial expansion before transmission into a mass-selective quadrupole. The number of ions that reach the ICR cell is increased by an order of magnitude for the funnel/quadrupole relative to the tube lens/skimmer/octopole.

  20. Zeptomole-sensitivity electrospray ionization--Fourier transform ion cyclotron resonance mass spectrometry of proteins.

    PubMed

    Belov, M E; Gorshkov, M V; Udseth, H R; Anderson, G A; Smith, R D

    2000-05-15

    Methods are being developed for ultrasensitive protein characterization based upon electrospray ionization (ESI) with Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). The sensitivity of a FTICR mass spectrometer equipped with an ESI source depends on the overall ion transmission, which combines the probability of ionization, transmission efficiency, and ion trapping in the FTICR cell. Our developments implemented in a 3.5 tesla FTICR mass spectrometer include introduction and optimization of a newly designed electrodynamic ion funnel in the ESI interface, improving the ion beam characteristics in a quadrupole-electrostatic ion guide interface, and modification of the electrostatic ion guide. These developments provide a detection limit of approximately 30 zmol (approximately 18,000 molecules) for proteins with molecular weights ranging from 8 to 20 kDa.

  1. High Throughput Proteomics Using Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

    SciTech Connect

    Qian, Weijun; Camp, David G.; Smith, Richard D.

    2004-06-01

    The advent of high throughput proteomics technology for global detection and quantitation of proteins creates new opportunities and challenges for those seeking to gain greater understanding of cellular machinery. Here, we review recent advances in high-resolution capillary liquid chromatography coupled to Fourier transform ion cyclotron resonance (FTICR) mass spectrometry along with its potential application to high throughput proteomics. These technological advances combined with quantitative stable isotope labeling methodologies provide powerful tools for expanding our understanding of biology at the system-level.

  2. High-throughput proteomics using Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Qian, Wei-Jun; Camp, David G; Smith, Richard D

    2004-06-01

    The advent of high-throughput proteomic technologies for global detection and quantitation of proteins creates new opportunities and challenges for those seeking to gain greater understanding of the cellular machinery. Here, recent advances in high-resolution capillary liquid chromatography coupled to Fourier transform ion cyclotron resonance mass spectrometry are reviewed along with its potential application to high-throughput proteomics. These technological advances combined with quantitative stable isotope labeling methodologies provide powerful tools for expanding our understanding of biology at the system level.

  3. Fourier transform ion cyclotron resonance (FT ICR) mass spectrometry: Theory and simulations.

    PubMed

    Nikolaev, Eugene N; Kostyukevich, Yury I; Vladimirov, Gleb N

    2016-01-01

    Fourier transform ion cyclotron resonance (FT ICR) mass spectrometer offers highest resolving power and mass accuracy among all types of mass spectrometers. Its unique analytical characteristics made FT ICR important tool for proteomics, metabolomics, petroleomics, and investigation of complex mixtures. Signal acquisition in FT ICR MS takes long time (up to minutes). During this time ion-ion interaction considerably affects ion motion and result in decreasing of the resolving power. Understanding of those effects required complicated theory and supercomputer simulations but culminated in the invention of the ion trap with dynamic harmonization which demonstrated the highest resolving power ever achieved. In this review we summarize latest achievements in theory and simulation of FT ICR mass spectrometers.

  4. Ion coalescence in Fourier transform mass spectrometry: should we worry about this in shotgun proteomics?

    PubMed

    Tarasova, Irina A; Surin, Alexey K; Fornelli, Luca; Pridatchenko, Marina L; Suvorina, Mariya Yu; Gorshkov, Mikhail V

    2015-01-01

    Coupling of motion of the ion clouds with close m/z values is a well-established phenomenon for ion- trapping mass analyzers. In Fourier transform ion cyclotron resonance mass spectrometry it is known as ion coalescence. Recently, ion coalescence was demonstrated and semiquantitatively characterized for the Orbitrap mass analyzer as well. When it occurs, the coalescence negatively affects the basic characteristics of a mass analyzer. Specifically, the dynamic range available for the high resolving power mass measurements reduces. In shotgun proteomics, another potentially adverse effect of ion coalescence is interference of the isotopic envelopes for the coeluting precursor ions of close m/z values, subjected to isolation before fragmentation. In this work we characterize coalescence events for synthetic peptide mixtures with fully and partially overlapping (13)C-isotope envelopes including pairs of peptides with glutamine deamidation. Furthermore, we demonstrate that fragmentation of the otherwise coalesced peptide ion clouds may remove the locking between them owing to the total charge redistribution between more ion species in the mass spectrum. Finally, we estimated the possible scale of the coalescence phenomenon for shotgun proteomics by considering the fraction of coeluted peptide pairs with the close masses using literature data for the yeast proteome. It was found that up to one tenth of all peptide identifications with the relative mass differences of 20 ppm or less in the corresponding pairs may potentially experience the coalescence of the (13)C-isotopic envelopes. However, sample complexity in a real proteomics experiment and precursor ion signal splitting between many channels in tandem mass spectrometry drastically increase the threshold for coalescence, thus leading to practically coalescence-free proteomics based on Fourier transform mass spectrometry.

  5. Ion coalescence in Fourier transform mass spectrometry: should we worry about this in shotgun proteomics?

    PubMed

    Tarasova, Irina A; Surin, Alexey K; Fornelli, Luca; Pridatchenko, Marina L; Suvorina, Mariya Yu; Gorshkov, Mikhail V

    2015-01-01

    Coupling of motion of the ion clouds with close m/z values is a well-established phenomenon for ion- trapping mass analyzers. In Fourier transform ion cyclotron resonance mass spectrometry it is known as ion coalescence. Recently, ion coalescence was demonstrated and semiquantitatively characterized for the Orbitrap mass analyzer as well. When it occurs, the coalescence negatively affects the basic characteristics of a mass analyzer. Specifically, the dynamic range available for the high resolving power mass measurements reduces. In shotgun proteomics, another potentially adverse effect of ion coalescence is interference of the isotopic envelopes for the coeluting precursor ions of close m/z values, subjected to isolation before fragmentation. In this work we characterize coalescence events for synthetic peptide mixtures with fully and partially overlapping (13)C-isotope envelopes including pairs of peptides with glutamine deamidation. Furthermore, we demonstrate that fragmentation of the otherwise coalesced peptide ion clouds may remove the locking between them owing to the total charge redistribution between more ion species in the mass spectrum. Finally, we estimated the possible scale of the coalescence phenomenon for shotgun proteomics by considering the fraction of coeluted peptide pairs with the close masses using literature data for the yeast proteome. It was found that up to one tenth of all peptide identifications with the relative mass differences of 20 ppm or less in the corresponding pairs may potentially experience the coalescence of the (13)C-isotopic envelopes. However, sample complexity in a real proteomics experiment and precursor ion signal splitting between many channels in tandem mass spectrometry drastically increase the threshold for coalescence, thus leading to practically coalescence-free proteomics based on Fourier transform mass spectrometry. PMID:26307727

  6. Vacuum Ultraviolet Photodissociation and Fourier Transform-Ion Cyclotron Resonance (FT-ICR) Mass Spectrometry: Revisited.

    PubMed

    Shaw, Jared B; Robinson, Errol W; Paša-Tolić, Ljiljana

    2016-03-15

    We revisited the implementation of 193 nm ultraviolet photodissociation (UVPD) within the ion cyclotron resonance (ICR) cell of a Fourier transform-ion cyclotron resonance (FT-ICR) mass spectrometer. UVPD performance characteristics were examined in the context of recent developments in the understanding of UVPD and in-cell tandem mass spectrometry. Efficient UVPD and photo-ECD of a model peptide and proteins within the ICR cell of a FT-ICR mass spectrometer are accomplished through appropriate modulation of laser pulse timing, relative to ion magnetron motion and the potential applied to an ion optical element upon which photons impinge. It is shown that UVPD yields efficient and extensive fragmentation, resulting in excellent sequence coverage for model peptide and protein cations.

  7. Space charge effects on relative peak heights in fourier transform-ion cyclotron resonance spectra.

    PubMed

    Uechi, G T; Dunbar, R C

    1992-10-01

    Ion trajectory calculations have confirmed that space charge interactions can be a source for mass discrimination seen in Fourier transform-ion cyclotron resonance (FT-ICR) spectra. As compared with the previously recognized mechanism of z-axis excitation, ion-ion repulsion is a mechanism which specifically affects relative peak heights of ions close in mass, and is most severe for low excitation radiofrequency (rf) amplitudes. In this mechanism, Coulomb repulsion significantly perturbs the motion of the ion clouds during excitation and alters the final cyclotron orbital radii. Under these conditions peak heights do not accurately reflect the true ion abundances in the FT-ICR spectrometer. Mass discrimination can be minimized by using low numbers of ions, low ion densities, and a short, high amplitude rf excitation waveform. Experimental observation of the relative peak heights of the m/z 91, 92, and 134 ions in n-butylbenzene gives quantitative confirmation of the results of the trajectory calculations. Chirp, SWIFT, and impulse excitation were modeled: impulse excitation was found to be most effective in minimizing the effects of space charge interactions.

  8. Development of a Fourier-Transform Ion-Cyclotron-Resonance detection for short-lived radionuclides at SHIPTRAP

    NASA Astrophysics Data System (ADS)

    Ferrer, R.; Blaum, K.; Block, M.; Herfurth, F.; Ketelaer, J.; Nagy, Sz.; Neidherr, D.; Weber, C.; Shiptrap Collaboration

    2007-11-01

    The Penning-trap mass spectrometer SHIPTRAP at GSI is designed to provide clean and cooled beams of singly charged radioactive ions produced in fusion-evaporation reactions and separated in-flight by the velocity filter SHIP. The scientific goals include mass spectrometry, atomic and nuclear spectroscopy, and chemistry of transuranium species which are not available at ISOL- or fragmentation facilities Penning-trap based mass measurements on radionuclides relies up to now on the destructive time-of-flight ion-cyclotron-resonance method. One of the main limitations to the experimental investigations is the low production rate of most of these exotic nuclides, for which the use of this detection scheme is not applicable. A sensitive and non-destructive method, like the narrow-band Fourier Transform ion-cyclotron-resonance technique, is ideally suited for the identification and characterization of these species. A new cryogenic trap setup for SHIPTRAP exploiting this detection technique as well as some results of first preparatory tests are presented.

  9. Liquid chromatography-Fourier transform ion cyclotron resonance mass spectrometric characterization of protein kinase C phosphorylation.

    PubMed

    Chalmers, Michael J; Quinn, John P; Blakney, Greg T; Emmett, Mark R; Mischak, Harold; Gaskell, Simon J; Marshall, Alan G

    2003-01-01

    A vented column, capillary liquid chromatography (LC) microelectrospray ionization (ESI) Fourier transform ion cyclotron resonance (FT-ICR (9.4 T)) mass spectrometry (MS) approach to phosphopeptide identification is described. A dual-ESI source capable of rapid (approximately 200 ms) switching between two independently controlled ESI emitters was constructed. The dual-ESI source, combined with external ion accumulation in a linear octopole ion trap, allowed for internal calibration of every mass spectrum during LC. LC ESI FT-ICR positive-ion MS of protein kinase C (PKC) revealed four previously unidentified phosphorylated peptides (one within PKC(alpha), one within PKC(delta), and two within PKC(zeta)). Internal calibration improved the mass accuracy for LC MS spectra from an absolute mean (47 peptide ions) of 11.5 ppm to 1.5 ppm. Five additional (out of eight known) activating sites of PKC phosphorylation, not detected in positive-ion experiments, were observed by subsequent negative-ion direct infusion nanoelectrospray. Extension of the method to enable infrared multiphoton dissociation of all ions in the ICR cell prior to every other mass measurement revealed the diagnostic neutral loss of H3PO4 from phosphorylated peptide ions. The combination of accurate-mass MS and MS/MS offers a powerful new tool for identifying the presence and site(s) of phosphorylation in peptides, without the need for additional wet chemical derivatization.

  10. Theory of peak coalescence in Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Boldin, Ivan A; Nikolaev, Eugene N

    2009-10-01

    Peak coalescence, i.e. the merging of two close peaks in a Fourier transform ion cyclotron resonance (FTICR) mass spectrum at a high number of ions, plays an important role in various FTICR experiments. In order to describe the coalescence phenomenon we would like to propose a new theory of motion for ion clouds with close mass-to-charge ratios, driven by a uniform magnetic field and Coulomb interactions between the clouds. We describe the motion of the ion clouds in terms of their averaged drift motion in crossed magnetic and electric fields. The ion clouds are considered to be of constant size and their motion is studied in two dimensions. The theory deals with the first-order approximation of the equations of motion in relation to dm/m, where dm is the mass difference and m is the mass of a single ion. The analysis was done for an arbitrary inter-cloud interaction potential, which makes it possible to analyze finite-size ion clouds of any shape. The final analytical expression for the condition of the onset of coalescence is found for the case of uniformly charged spheres. An algorithm for finding this condition for an arbitrary interaction potential is proposed. The critical number of ions for the peak coalescence to take place is shown to depend quadratically on the magnetic field strength and to be proportional to the cyclotron radius and inversely proportional to the ion masses.

  11. Improved ion optics for introduction of ions into a 9.4-T Fourier transform ion cyclotron resonance mass spectrometer

    DOE PAGES

    Chen, Yu; Leach, Franklin E.; Kaiser, Nathan K.; Dang, Xibei; Ibrahim, Yehia M.; Norheim, Randolph V.; Anderson, Gordon A.; Smith, Richard D.; Marshall, Alan G.

    2015-01-19

    Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry provides unparalleled mass accuracy and resolving power.[1],[2] With electrospray ionization (ESI), ions are typically transferred into the mass spectrometer through a skimmer, which serves as a conductance-limiting orifice. However, the skimmer allows only a small fraction of incoming ions to enter the mass spectrometer. An ion funnel, originally developed by Smith and coworkers at Pacific Northwest National Laboratory (PNNL)[3-5] provides much more efficient ion focusing and transfer. The large entrance aperture of the ion funnel allows almost all ions emanating from a heated capillary to be efficiently captured and transferred, resulting inmore » nearly lossless transmission.« less

  12. Fourier transform mass spectrometry.

    PubMed

    Scigelova, Michaela; Hornshaw, Martin; Giannakopulos, Anastassios; Makarov, Alexander

    2011-07-01

    This article provides an introduction to Fourier transform-based mass spectrometry. The key performance characteristics of Fourier transform-based mass spectrometry, mass accuracy and resolution, are presented in the view of how they impact the interpretation of measurements in proteomic applications. The theory and principles of operation of two types of mass analyzer, Fourier transform ion cyclotron resonance and Orbitrap, are described. Major benefits as well as limitations of Fourier transform-based mass spectrometry technology are discussed in the context of practical sample analysis, and illustrated with examples included as figures in this text and in the accompanying slide set. Comparisons highlighting the performance differences between the two mass analyzers are made where deemed useful in assisting the user with choosing the most appropriate technology for an application. Recent developments of these high-performing mass spectrometers are mentioned to provide a future outlook.

  13. Fourier Transform Mass Spectrometry

    PubMed Central

    Scigelova, Michaela; Hornshaw, Martin; Giannakopulos, Anastassios; Makarov, Alexander

    2011-01-01

    This article provides an introduction to Fourier transform-based mass spectrometry. The key performance characteristics of Fourier transform-based mass spectrometry, mass accuracy and resolution, are presented in the view of how they impact the interpretation of measurements in proteomic applications. The theory and principles of operation of two types of mass analyzer, Fourier transform ion cyclotron resonance and Orbitrap, are described. Major benefits as well as limitations of Fourier transform-based mass spectrometry technology are discussed in the context of practical sample analysis, and illustrated with examples included as figures in this text and in the accompanying slide set. Comparisons highlighting the performance differences between the two mass analyzers are made where deemed useful in assisting the user with choosing the most appropriate technology for an application. Recent developments of these high-performing mass spectrometers are mentioned to provide a future outlook. PMID:21742802

  14. Focal-plane optimization for detector noise limited performance in cryogenic Fourier transform spectrometer /FTS/ sensors

    NASA Technical Reports Server (NTRS)

    Mcguirk, M.; Logan, L.

    1980-01-01

    A study was performed to determine the optimum focal plane configuration including optics, filters and detector-preamplifier selection. The configuration was optimized particularly with respect to minimizing the noise level, but fabrication considerations for a cryogenic environment were also taken into account. The noise terms from source, background, detector electronics and charged particle radiation were quantitatively evaluated. It appears that noise equivalent spectral radiance less than 10 to the -11th W/sq cm per sr per kayser can be achieved between 2.5 and 20 microns.

  15. Fourier transform ion cyclotron resonance versus time of flight for precision mass measurements

    SciTech Connect

    Kouzes, R.T.

    1993-02-01

    Both Fourier Transform Ion Cyclotron Resonance and ICR Time-of-Flight mass spectroscopy (FTICR-MS and ICR-TOF-MS, respectively) have been applied to precision atomic mass measurements. This paper reviews the status of these approaches and compares their limitations. Comparisons are made of FTICR-MS and ICR-TOF-MS for application to precision atomic mass measurements of stable and unstable nuclei, where the relevant scale is an accuracy of 1 keV and where halflives are longer than 10 milliseconds (optimistically). The atomic mass table is built up from mass chains, and ICR-MS brings a method of producing new types of mass chains to the mass measurement arena.

  16. A two-phase approach to Fourier transform ion mobility time-of-flight mass spectrometry.

    PubMed

    Clowers, Brian H; Siems, William F; Yu, Zhihao; Davis, Austen L

    2015-10-21

    It is well known that the duty cycle of common drift-tube ion mobility experiments is often below 1%. However, multiplexing approaches such as Fourier and Hadamard pulsing schemes have been shown to independently enhance the throughput of ion mobility spectrometry (IMS) experiments to levels that approach 50%. While challenges remain to their broad scale implementation we describe a new Fourier transform (FT) IMS experiment that is directly compatible with standard drift tube ion mobility mass spectrometers (DT-IMMS). Compared to previous FT-IMS experiments, our new approach requires only a single gate and circumvents the need for signal apodization by combining data from two frequency pulsing sequences 180° out of phase. Assessment of our initial results highlights an increase in signal-to-noise (SNR) relative to both previous implementations FT-IMS experiments and signal averaged (SA) experiments. For select tetraalkylammonium salts SNR improvements of more than one order of magnitude are routinely possible. To explore the performance metrics associated with the technique a number of experimental variables were systematically altered including frequency sweep range, sweep time, and data acquisition time. Using this experimental design we present the key aspects, considerations, and minimum resources necessary for other IMS researchers to incorporate this operational mode into their research. The two-phase FT-IMMS technique offers a tractable mechanism to enhance sensitivity for IMMS measurements and its broad-scale adoption by IMMS researchers promises to enhance the acquisition speed for mobility measurements using hybrid instrumentation.

  17. Matrix-assisted ionization vacuum for high-resolution Fourier transform ion cyclotron resonance mass spectrometers.

    PubMed

    Wang, Beixi; Tisdale, Evgenia; Trimpin, Sarah; Wilkins, Charles L

    2014-07-15

    Matrix-assisted ionization vacuum (MAIV) produces charge states similar to electrospray ionization (ESI) from the solid state without requiring high voltage or added heat. MAIV differs from matrix-assisted laser desorption/ionization (MALDI) in that no laser is needed and abundant multiply charged ions are produced from molecules having multiple basic sites such as proteins. Here we introduce simple modifications to the commercial vacuum MALDI and ESI sources of a 9.4 T Fourier transform-ion cyclotron resonance (FT-ICR) mass spectrometer to perform MAIV from both intermediate and atmospheric pressure. The multiply charged ions are shown for the proteins bovine insulin, ubiquitin, and lysozyme using 3-nitrobenzonitrile as matrix. These are the first examples of MAIV operating at pressures as low as 10(-6) mbar in an FT-ICR mass spectrometer source, and the expected mass resolving power of 100000 to 400000 is achieved. Identical protein charge states are observed with and without laser ablation indicating minimal, if any, role of photochemical ionization for the compounds studied.

  18. A gain and bandwidth enhanced transimpedance preamplifier for Fourier-transform ion cyclotron resonance mass spectrometry

    PubMed Central

    Lin, Tzu-Yung; Green, Roger J.; O'Connor, Peter B.

    2011-01-01

    The nature of the ion signal from a 12-T Fourier-transform ion cyclotron resonance mass spectrometer and the electronic noise were studied to further understand the electronic detection limit. At minimal cost, a new transimpedance preamplifier was designed, computer simulated, built, and tested. The preamplifier design pushes the electronic signal-to-noise performance at room temperature to the limit, because of its enhanced tolerance of the capacitance of the detection device, lower intrinsic noise, and larger flat mid-band gain (input current noise spectral density of around 1 pA/\\documentclass[12pt]{minimal}\\begin{document}$\\sqrt{\\mbox{Hz}}$\\end{document}Hz when the transimpedance is about 85 dBΩ). The designed preamplifier has a bandwidth of ∼3 kHz to 10 MHz, which corresponds to the mass-to-charge ratio, m/z, of approximately 18 to 61 k at 12 T. The transimpedance and the bandwidth can be easily adjusted by changing the value of passive components. The feedback limitation of the circuit is discussed. With the maximum possible transimpedance of 5.3 MΩ when using an 0402 surface mount resistor, the preamplifier was estimated to be able to detect ∼110 charges in a single scan. PMID:22225232

  19. A gain and bandwidth enhanced transimpedance preamplifier for Fourier-transform ion cyclotron resonance mass spectrometry

    SciTech Connect

    Lin, Tzu-Yung; Green, Roger J.; O'Connor, Peter B.

    2011-12-15

    The nature of the ion signal from a 12-T Fourier-transform ion cyclotron resonance mass spectrometer and the electronic noise were studied to further understand the electronic detection limit. At minimal cost, a new transimpedance preamplifier was designed, computer simulated, built, and tested. The preamplifier design pushes the electronic signal-to-noise performance at room temperature to the limit, because of its enhanced tolerance of the capacitance of the detection device, lower intrinsic noise, and larger flat mid-band gain (input current noise spectral density of around 1 pA/{radical}(Hz) when the transimpedance is about 85 dB{Omega}). The designed preamplifier has a bandwidth of {approx}3 kHz to 10 MHz, which corresponds to the mass-to-charge ratio, m/z, of approximately 18 to 61 k at 12 T. The transimpedance and the bandwidth can be easily adjusted by changing the value of passive components. The feedback limitation of the circuit is discussed. With the maximum possible transimpedance of 5.3 M{Omega} when using an 0402 surface mount resistor, the preamplifier was estimated to be able to detect {approx}110 charges in a single scan.

  20. Characterization of Rainwater Dissolved Organic Matter by Ultrahigh Resolution Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Mead, R. N.; Podgorski, D. C.; Mullaugh, K. M.; Avery, B.; Kieber, R. J.; Willey, J. D.; Cooper, W. T.

    2011-12-01

    Rainwater is a complex, heterogeneous mixture of dissolved organic matter (DOM) that remains largely uncharacterized at the molecular level. Rainwater with dissolved organic carbon values ranging from 3 to 450 μM was collected during 40 separate rain events from 2007-2011 that included coastal and terrestrial storms based upon 36 hour back trajectories. Individual rain samples were lypholized and solvent added in preparation for analysis by negative electrospray ionization and atmospheric pressure photoionization Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). This data set is unique in that each rain event was analyzed individually and not combined allowing for unprecedented insight into rainwater DOM at the molecular level on an episodic basis. Unique elemental compositions were assigned for compounds belonging to CHO, CHOS and CHON classes. Data visualization by van Krevelen diagrams showed clear differences in coastal and terrestrial storm events with a majority of coastal storms having high H/C (1.5-2.0) relative to terrestrial storms. Further inspection of the data revealed that rainwater has relatively high O/C (1.4) and low H/C (<0.5) which suggests rainwater DOM is compositionally different than fog water, water soluble organic carbon isolated from aerosols and surface waters.

  1. Inert gas purgebox for Fourier transform ion cyclotron resonance mass spectrometry of air-sensitive solids

    NASA Astrophysics Data System (ADS)

    May, Michael A.; Marshall, Alan G.

    1994-03-01

    A sealed rigid ``purgebox'' makes it possible to load air- and/or moisture-sensitive solids into the solids probe inlet of a Fourier transform ion cyclotron resonance (FT/ICR) mass spectrometer. A pelletized sample is transferred (in a sealed canister) from a commercial drybox to a Lucite(R) purgebox. After the box is purged with inert gas, an attached glove manipulator is used to transfer the sample from the canister to the solids probe of the mass spectrometer. Once sealed inside the inlet, the sample is pre-evacuated and then passed into the high vacuum region of the instrument at ˜10-7 Torr. The purgebox is transparent, portable, and readily assembled/disassembled. Laser desorption FT/ICR mass spectra of the air- and moisture-sensitive solids, NbCl5. NbCl2(C5H5)2, and Zr(CH3)2(C5H5)2 are obtained without significant oxidation. The residual water vapor concentration inside the purgebox was measured as 100±20 ppm after a 90-min purge with dry nitrogen gas. High-resolution laser desorption/ionization mass spectrometry of air-sensitive solids becomes feasible with the present purgebox interface. With minor modification of the purgebox geometry, the present method could be adapted to any mass spectrometer equipped with a solid sample inlet.

  2. Method for calibrating a Fourier transform ion cyclotron resonance mass spectrometer

    DOEpatents

    Smith, Richard D.; Masselon, Christophe D.; Tolmachev, Aleksey

    2003-08-19

    A method for improving the calibration of a Fourier transform ion cyclotron resonance mass spectrometer wherein the frequency spectrum of a sample has been measured and the frequency (f) and intensity (I) of at least three species having known mass to charge (m/z) ratios and one specie having an unknown (m/z) ratio have been identified. The method uses the known (m/z) ratios, frequencies, and intensities at least three species to calculate coefficients A, B, and C, wherein the mass to charge ratio of a least one of the three species (m/z).sub.i is equal to ##EQU1## wherein f.sub.i is the detected frequency of the specie, G(I.sub.i) is a predetermined function of the intensity of the species, and Q is a predetermined exponent. Using the calculated values for A, B, and C, the mass to charge ratio of the unknown specie (m/z).sub.ii is calculated as the sum of ##EQU2## wherein f.sub.ii is the measured frequency of the unknown specie, and (I.sub.ii) is the measured intensity of the unknown specie.

  3. Stored waveform inverse Fourier transform (SWIFT) ion excitation in trapped-ion mass spectometry: Theory and applications

    NASA Astrophysics Data System (ADS)

    Guan, Shenheng; Marshall, Alan G.

    1996-12-01

    Stored waveform excitation produced by inverse Fourier transformation of a specified magnitude/phase excitation spectrum offers the most general and versatile means for broadband mass-selective excitation and ejection in Penning (FT-ICR) and Paul (quadrupole) ion trap mass spectrometry. Since the last comprehensive review of SWIFT excitation in 1987, the technique has been adopted, modified, and extended widely in both the ICR and quadrupole ion trap communities. Here, we review the principles, variations, algorithms, hardware implementation, and some applications of SWIFT for both ICR and quadrupole ion trap mass spectrometry. We show that the most desirable SWIFT waveform is that optimized to reduce both the time-domain SWIFT maximum amplitude and the amplitude near the start and end of the SWIFT waveform. We examine the "true" magnitude excitation spectrum, obtained by zero-filling and forward Fourier transforming the SWIFT time-domain waveform, in order to evaluate the trade-off between spectral magnitude uniformity and frequency (mass) selectivity. Apodization of the SWIFT waveform is optimally conducted by smoothing the excitation magnitude spectrum prior to generation of the SWIFT waveform by inverse FT. When (as for broadband ejection in a quadrupole ion trap) it is important that ions be excited near-simultaneously over a wide mass range, the phase spectrum (before inverse FT to generate the SWIFT waveform) may be overmodulated or randomly modulated ("filtered noise field"), with the recognition that very substantial non-uniformity in the "true" excitation magnitude spectrum will result.

  4. High-resolution Fourier transform ion cyclotron resonance mass spectrometry with increased throughput for biomolecular analysis.

    PubMed

    Nagornov, Konstantin O; Gorshkov, Mikhail V; Kozhinov, Anton N; Tsybin, Yury O

    2014-09-16

    A multielectrode ion cyclotron resonance (ICR) cell, herein referred to as the "4X cell", for signal detection at the quadruple frequency multiple was implemented and characterized on a commercial 10 T Fourier transform ICR mass spectrometer (FT-ICR MS). Notably, with the 4X cell operating at a 10 T magnetic field we achieved a 4-fold increase in MS acquisition rate per unit of resolving power for signal detection periods typically employed in FTMS, viz., shorter than 6 s. Effectively, the obtained resolution performance represents the limit of the standard measurement principle with dipolar signal detection and FT signal processing at an equivalent magnetic field of 40 T. In other words, the achieved resolving powers are 4 times higher than those provided by 10 T FT-ICR MS with a standard ICR cell. For example, resolving powers of 170,000 and 70,000 were obtained in magnitude-mode Fourier spectra of 768 and 192 ms apodized transient signals acquired for a singly charged fluorinated phosphazine (m/z 1422) and a 19-fold charged myoglobin (MW 16.9 kDa), respectively. In peptide analysis, the baseline-resolved isotopic fine structures were obtained with as short as 768 ms transients. In intact protein analysis, the average resolving power of 340,000 across the baseline-resolved (13)C isotopic pattern of multiply charged ions of bovine serum albumin was obtained with 1.5 s transients. The dynamic range and the mass measurement accuracy of the 4X cell were found to be comparable to the ones obtained for the standard ICR cell on the same mass spectrometer. Overall, the reported results validate the advantages of signal detection at frequency multiples for increased throughput in FT-ICR MS, essential for numerous applications with time constraints, including proteomics.

  5. Structural characterization of phospholipids by matrix-assisted laser desorption/ionization Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Marto, J A; White, F M; Seldomridge, S; Marshall, A G

    1995-11-01

    Matrix-assisted laser desorption/ionization (MALDI) Fourier transform ion cyclotron resonance mass spectrometry provides for structural analysis of the principal biological phospholipids: glycerophosphatidylcholine, -ethanolamine, -serine, and -inositol. Both positive and negative molecular or quasimolecular ions are generated in high abundance. Isolated molecular ions may be collisionally activated in the source side of a dual trap mass analyzer, yielding fragments serving to identify the polar head group (positive ion mode) and fatty acid side chains (negative ion mode). Azimuthal quadrupolar excitation following collisionally activated dissociation refocuses productions close to the solenoid axis; subsequent transfer of product ions to the analyzer ion trap allows for high-resolution mass analysis. Cyro-cooling of the sample probe with liquid nitrogen greatly reduces matrix adduction encountered in the negative ion mode.

  6. Fourier transform ion cyclotron resonance mass resolution and dynamic range limits calculated by computer modeling of ion cloud motion.

    PubMed

    Vladimirov, Gleb; Hendrickson, Christopher L; Blakney, Greg T; Marshall, Alan G; Heeren, Ron M A; Nikolaev, Eugene N

    2012-02-01

    Particle-in-Cell (PIC) ion trajectory calculations provide the most realistic simulation of Fourier transform ion cyclotron resonance (FT-ICR) experiments by efficient and accurate calculation of the forces acting on each ion in an ensemble (cloud), including Coulomb interactions (space charge), the electric field of the ICR trap electrodes, image charges on the trap electrodes, the magnetic field, and collisions with neutral gas molecules. It has been shown recently that ion cloud collective behavior is required to generate an FT-ICR signal and that two main phenomena influence mass resolution and dynamic range. The first is formation of an ellipsoidal ion cloud (termed "condensation") at a critical ion number (density), which facilitates signal generation in an FT-ICR cell of arbitrary geometry because the condensed cloud behaves as a quasi-ion. The second phenomenon is peak coalescence. Ion resonances that are closely spaced in m/z coalesce into one resonance if the ion number (density) exceeds a threshold that depends on magnetic field strength, ion cyclotron radius, ion masses and mass difference, and ion initial spatial distribution. These two phenomena decrease dynamic range by rapid cloud dephasing at small ion density and by cloud coalescence at high ion density. Here, we use PIC simulations to quantitate the dependence of coalescence on each critical parameter. Transitions between independent and coalesced motion were observed in a series of the experiments that systematically varied ion number, magnetic field strength, ion radius, ion m/z, ion m/z difference, and ion initial spatial distribution (the present simulations begin from elliptically-shaped ion clouds with constant ion density distribution). Our simulations show that mass resolution is constant at a given magnetic field strength with increasing ion number until a critical value (N) is reached. N dependence on magnetic field strength, cyclotron radius, ion mass, and difference between ion masses

  7. Fourier transform ion cyclotron resonance mass spectrometric study of gas-phase ion-molecule reactions

    SciTech Connect

    Yin, Winnie Weixin.

    1993-01-01

    Gas-phase ion-molecule reactions of rare earth (include Sc, Y, and all the lanthanide series) metal ion (except Pm[sup +]) reactions with benzene and alkyl benzene ligands were systematically studied by FT/ICR mass spectrometry. An electronic configuration d[sup 1]s[sup 1] was found to be necessary for the ions to insert into C-C and/or C-H bonds of alkyl groups of the ligands. When the promotion energy for the transition groups of the ligands. When the promotion energy for the transition f[sup n]s[sup 1] [yields] f[sup n[minus]1]d[sup 1]s[sup 1] was large, no reaction resulting from activation was observed. Some of the rare earth metal ions do not activate C-C or C-H bond of saturated hydrocarbons, but are rather reactive with alkyl groups of aromatic ligands. Most of the rare earth ions only from intact complex ions with benzene, while Sc[sup +], Y[sup +], La[sup +] and Ce[sup +] form metal-benzyne ions. Rare earth metal ions are quite oxophilic and readily react with background oxygen containing species when the reactions with organic ligand(s). A hyperbolic ion trap for ET/ICR mass spectrometry was evaluated experimentally and compared with the most commonly used cubic ion trap. The hyperbolic trap offers several advantages over the cubic ion trap. The hyperbolic trap offers several advantages over the cubic trap: improved mass resolving power, improved mass accuracy for wide-range mass spectra, and elimination of frequency shift due to different ion cyclotron radius. But z-ejection is more pronounced in the hyperbolic than in the cubic trap.

  8. Collision Cross Sections for 20 Protonated Amino Acids: Fourier Transform Ion Cyclotron Resonance and Ion Mobility Results

    NASA Astrophysics Data System (ADS)

    Anupriya; Jones, Chad A.; Dearden, David V.

    2016-08-01

    We report relative dephasing cross sections for the 20 biogenic protonated amino acids measured using the cross sectional areas by Fourier transform ion cyclotron resonance (CRAFTI) technique at 1.9 keV in the laboratory reference frame, as well as momentum transfer cross sections for the same ions computed from Boltzmann-weighted structures determined using molecular mechanics. Cross sections generally increase with increasing molecular weight. Cross sections for aliphatic and aromatic protonated amino acids are larger than the average trend, suggesting these side chains do not fold efficiently. Sulfur-containing protonated amino acids have smaller than average cross sections, reflecting the mass of the S atom. Protonated amino acids that can internally hydrogen-bond have smaller than average cross sections, reflecting more extensive folding. The CRAFTI measurements correlate well with results from drift ion mobility (IMS) and traveling wave ion mobility (TWIMS) spectrometric measurements; CRAFTI results correlate with IMS values approximately as well as IMS and TWIMS values from independent measurements correlate with each other. Both CRAFTI and IMS results correlate well with the computed momentum transfer cross sections, suggesting both techniques provide accurate molecular structural information. Absolute values obtained using the various methods differ significantly; in the case of CRAFTI, this may be due to errors in measurements of collision gas pressure, measurement of excitation voltage, and/or dependence of cross sections on kinetic energy.

  9. Collision Cross Sections for 20 Protonated Amino Acids: Fourier Transform Ion Cyclotron Resonance and Ion Mobility Results.

    PubMed

    Anupriya; Jones, Chad A; Dearden, David V

    2016-08-01

    We report relative dephasing cross sections for the 20 biogenic protonated amino acids measured using the cross sectional areas by Fourier transform ion cyclotron resonance (CRAFTI) technique at 1.9 keV in the laboratory reference frame, as well as momentum transfer cross sections for the same ions computed from Boltzmann-weighted structures determined using molecular mechanics. Cross sections generally increase with increasing molecular weight. Cross sections for aliphatic and aromatic protonated amino acids are larger than the average trend, suggesting these side chains do not fold efficiently. Sulfur-containing protonated amino acids have smaller than average cross sections, reflecting the mass of the S atom. Protonated amino acids that can internally hydrogen-bond have smaller than average cross sections, reflecting more extensive folding. The CRAFTI measurements correlate well with results from drift ion mobility (IMS) and traveling wave ion mobility (TWIMS) spectrometric measurements; CRAFTI results correlate with IMS values approximately as well as IMS and TWIMS values from independent measurements correlate with each other. Both CRAFTI and IMS results correlate well with the computed momentum transfer cross sections, suggesting both techniques provide accurate molecular structural information. Absolute values obtained using the various methods differ significantly; in the case of CRAFTI, this may be due to errors in measurements of collision gas pressure, measurement of excitation voltage, and/or dependence of cross sections on kinetic energy. Graphical Abstract ᅟ. PMID:27220844

  10. Tailored noise waveform/collision-induced dissociation of ions stored in a linear ion trap combined with liquid chromatography/Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Vilkov, Andrey N; Bogdanov, Bogdan; Pasa-Tolić, Ljiljana; Prior, Dave C; Anderson, Gordon A; Masselon, Christophe D; Moore, Ronald J; Smith, Richard D

    2004-01-01

    A new collision-induced dissociation (CID) technique based on broadband tailored noise waveform (TNW) excitation of ions stored in a linear ion trap has been developed. In comparison with the conventional sustained off-resonance irradiation (SORI) CID method commonly used in Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS), this MS/MS technique increases throughput by eliminating the long pump-down delay associated with gas introduction into the high vacuum ICR cell region. In addition, the TNW-CID method speeds spectrum acquisition since it does not require Fourier transformation, calculation of resonant frequencies and generation of the excitation waveforms. We demonstrate TNW-CID coupled with on-line capillary reverse-phase liquid chromatography separations for the identification of peptides. The experimental results are compared with data obtained using conventional quadrupole ion trap MS/MS and SORI-CID MS/MS in an ICR cell.

  11. Aging effects on macadamia nut oil studied by electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Proschogo, Nicholas W; Albertson, Peter L; Bursle, Johanna; McConchie, Cameron A; Turner, Athol G; Willett, Gary D

    2012-02-29

    High-resolution electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry is successfully used in the detailed molecular analysis of aged macadamia nut oils. The results are consistent with peroxide values, the current industry measure for rancidity, and provide detailed molecular information on the oxidative and hydrolytic degeneration of such oils. Mass analysis of macadamia oil samples stored for extended periods at 6 °C revealed that oils obtained by the cold press method are more susceptible to aging than those obtained using modified Soxhlet or accelerated solvent extraction methods.

  12. Aging effects on macadamia nut oil studied by electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Proschogo, Nicholas W; Albertson, Peter L; Bursle, Johanna; McConchie, Cameron A; Turner, Athol G; Willett, Gary D

    2012-02-29

    High-resolution electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry is successfully used in the detailed molecular analysis of aged macadamia nut oils. The results are consistent with peroxide values, the current industry measure for rancidity, and provide detailed molecular information on the oxidative and hydrolytic degeneration of such oils. Mass analysis of macadamia oil samples stored for extended periods at 6 °C revealed that oils obtained by the cold press method are more susceptible to aging than those obtained using modified Soxhlet or accelerated solvent extraction methods. PMID:22268609

  13. Reference Interferometer Using a Semiconductor Laser/LED Reference Source in a Cryogenic Fourier-Transform Spectrometer

    NASA Technical Reports Server (NTRS)

    Martino, Anthony J.; Cornwell, Donald M.

    1998-01-01

    A combination of a single mode AlGaAs laser diode and broadband LED was used in a Michelson interferometer to provide reference signals in a Fourier transform spectrometer, the Composite Infrared Spectrometer, on the Cassini mission to Saturn. The narrowband light from the laser produced continuous fringes throughout the travel of the interferometer, which were used to control the velocity of the scan mechanism and to trigger data sampling. The broadband light from the LED produced a burst of fringes at zero path difference, which was used as a fixed position reference. The system, including the sources, the interferometer, and the detectors, was designed to work both at room temperature and instrument operating temperature of 170 Kelvin. One major challenge that was overcome was preservation, from room temperature to 170 K, of alignment sufficient for high modulation of fringes from the broadband source. Another was the shift of the source spectra about 30 nm toward shorter wavelengths upon cooldown.

  14. 21 Tesla Fourier Transform Ion Cyclotron Resonance Mass Spectrometer: A National Resource for Ultrahigh Resolution Mass Analysis.

    PubMed

    Hendrickson, Christopher L; Quinn, John P; Kaiser, Nathan K; Smith, Donald F; Blakney, Greg T; Chen, Tong; Marshall, Alan G; Weisbrod, Chad R; Beu, Steven C

    2015-09-01

    We describe the design and initial performance of the first 21 tesla Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer. The 21 tesla magnet is the highest field superconducting magnet ever used for FT-ICR and features high spatial homogeneity, high temporal stability, and negligible liquid helium consumption. The instrument includes a commercial dual linear quadrupole trap front end that features high sensitivity, precise control of trapped ion number, and collisional and electron transfer dissociation. A third linear quadrupole trap offers high ion capacity and ejection efficiency, and rf quadrupole ion injection optics deliver ions to a novel dynamically harmonized ICR cell. Mass resolving power of 150,000 (m/Δm(50%)) is achieved for bovine serum albumin (66 kDa) for a 0.38 s detection period, and greater than 2,000,000 resolving power is achieved for a 12 s detection period. Externally calibrated broadband mass measurement accuracy is typically less than 150 ppb rms, with resolving power greater than 300,000 at m/z 400 for a 0.76 s detection period. Combined analysis of electron transfer and collisional dissociation spectra results in 68% sequence coverage for carbonic anhydrase. The instrument is part of the NSF High-Field FT-ICR User Facility and is available free of charge to qualified users. PMID:26091892

  15. 21 Tesla Fourier Transform Ion Cyclotron Resonance Mass Spectrometer: A National Resource for Ultrahigh Resolution Mass Analysis.

    PubMed

    Hendrickson, Christopher L; Quinn, John P; Kaiser, Nathan K; Smith, Donald F; Blakney, Greg T; Chen, Tong; Marshall, Alan G; Weisbrod, Chad R; Beu, Steven C

    2015-09-01

    We describe the design and initial performance of the first 21 tesla Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer. The 21 tesla magnet is the highest field superconducting magnet ever used for FT-ICR and features high spatial homogeneity, high temporal stability, and negligible liquid helium consumption. The instrument includes a commercial dual linear quadrupole trap front end that features high sensitivity, precise control of trapped ion number, and collisional and electron transfer dissociation. A third linear quadrupole trap offers high ion capacity and ejection efficiency, and rf quadrupole ion injection optics deliver ions to a novel dynamically harmonized ICR cell. Mass resolving power of 150,000 (m/Δm(50%)) is achieved for bovine serum albumin (66 kDa) for a 0.38 s detection period, and greater than 2,000,000 resolving power is achieved for a 12 s detection period. Externally calibrated broadband mass measurement accuracy is typically less than 150 ppb rms, with resolving power greater than 300,000 at m/z 400 for a 0.76 s detection period. Combined analysis of electron transfer and collisional dissociation spectra results in 68% sequence coverage for carbonic anhydrase. The instrument is part of the NSF High-Field FT-ICR User Facility and is available free of charge to qualified users.

  16. A new technique for unbiased external ion accumulation in a quadrupole two-dimensional ion trap for electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Belov, M E; Nikolaev, E N; Alving, K; Smith, R D

    2001-01-01

    External ion accumulation in a two-dimensional (2D) multipole trap has been shown to increase the sensitivity, dynamic range and duty cycle of a Fourier transform ion cyclotron resonance (FTICR) mass spectrometer. However, it is important that trapped ions be detected without significant bias at longer accumulation times in the external 2D multipole trap. With increasing ion accumulation time pronounced m/z discrimination was observed when trapping ions in an accumulation quadrupole. In this work we show that superimposing lower rf-amplitude dipolar excitation over the main rf-field in the accumulation quadrupole results in disruption of the m/z discrimination and can potentially be used to achieve unbiased external ion accumulation with FTICR.

  17. An automated high performance capillary liquid chromatography-Fourier transform ion cyclotron resonance mass spectrometer for high-throughput proteomics.

    PubMed

    Belov, Mikhail E; Anderson, Gordon A; Wingerd, Mark A; Udseth, Harold R; Tang, Keqi; Prior, David C; Swanson, Kenneth R; Buschbach, Michael A; Strittmatter, Eric F; Moore, Ronald J; Smith, Richard D

    2004-02-01

    We describe a fully automated high performance liquid chromatography 9.4 tesla Fourier transform ion resonance cyclotron (FTICR) mass spectrometer system designed for proteomics research. A synergistic suite of ion introduction and manipulation technologies were developed and integrated as a high-performance front-end to a commercial Bruker Daltonics FTICR instrument. The developments incorporated included a dual-ESI-emitter ion source; a dual-channel electrodynamic ion funnel; tandem quadrupoles for collisional cooling and focusing, ion selection, and ion accumulation, and served to significantly improve the sensitivity, dynamic range, and mass measurement accuracy of the mass spectrometer. In addition, a novel technique for accumulating ions in the ICR cell was developed that improved both resolution and mass measurement accuracy. A new calibration methodology is also described where calibrant ions are introduced and controlled via a separate channel of the dual-channel ion funnel, allowing calibrant species to be introduced to sample spectra on a real-time basis, if needed. We also report on overall instrument automation developments that facilitate high-throughput and unattended operation. These included an automated version of the previously reported very high resolution, high pressure reversed phase gradient capillary liquid chromatography (LC) system as the separations component. A commercial autosampler was integrated to facilitate 24 h/day operation. Unattended operation of the instrument revealed exceptional overall performance: Reproducibility (1-5% deviation in uncorrected elution times), repeatability (<20% deviation in detected abundances for more abundant peptides from the same aliquot analyzed a few weeks apart), and robustness (high-throughput operation for 5 months without significant downtime). When combined with modulated-ion-energy gated trapping, the dynamic calibration of FTICR mass spectra provided decreased mass measurement errors for

  18. Fourier transform infrared spectroscopy of azide and cyanate ion pairs in AOT reverse micelles

    NASA Astrophysics Data System (ADS)

    Owrutsky, Jeffrey C.; Pomfret, Michael B.; Barton, David J.; Kidwell, David A.

    2008-07-01

    Evidence for ion pair formation in aqueous bis(2-ethylhexyl) sulfosuccinate (AOT) reverse micelles (RMs) was obtained from infrared spectra of azide and cyanate with Li+, Na+, K+, and NH4+ counterions. The anions' antisymmetric stretching bands near 2000 cm-1 are shifted to higher frequency (blueshifted) in LiAOT and to a lesser extent in NaAOT, but they are very similar to those in bulk water with K+ and NH4+ as the counterions. The shifts are largest for low values of wo=[water]/[AOT] and approach the bulk value with increasing wo. The blueshifts are attributed to ion pairing between the anions and the counterions. This interpretation is reinforced by the similar trend (Li+>Na+>K+) for producing contact ion pairs with the metal cations in bulk dimethyl sulfoxide (DMSO) solutions. We find no evidence of ion pairs being formed in NH4AOT RMs, whereas ammonium does form ion pairs with azide and cyanate in bulk DMSO. Studies are also reported for the anions in formamide-containing AOT RMs, in which blueshifts and ion pair formation are observed more than in the aqueous RMs. Ion pairs are preferentially formed in confined RM systems, consistent with the well established ideas that RMs exhibit reduced polarity and a disrupted hydrogen bonding network compared to bulk water and that ion-specific effects are involved in mediating the structure of species at interfaces.

  19. Initial velocity distribution of MALDI/LDI ions measured by internal MALDI source Fourier-transform ion cyclotron resonance mass spectrometry.

    PubMed

    Chagovets, Vitaliy; Frankevich, Vladimir; Zenobi, Renato

    2014-11-01

    A new method for measuring the ion velocity distribution using an internal matrix-assisted laser desorption/ionization (MALDI) source Fourier-transform ion cyclotron resonance (FT-ICR) mass spectrometer is described. The method provides the possibility of studying ion velocities without any influence of electric fields in the direction of the instrument axis until the ions reach the ICR cell. It also allows to simultaneously account for and to estimate not only the velocity distribution but the angular distribution as well. The method was demonstrated using several types of compounds in laser desorption/ionization (LDI) mode.

  20. A thin chip microsprayer system coupled to Fourier transform ion cyclotron resonance mass spectrometry for glycopeptide screening.

    PubMed

    Bindila, Laura; Froesch, Martin; Lion, Niels; Vukelić, Zeljka; Rossier, Joël S; Girault, Hubert H; Peter-Katalinić, Jasna; Zamfir, Alina D

    2004-01-01

    A thin polymer microchip was coupled with a Fourier transform ion cyclotron resonance (FTICR) 9.4 T mass spectrometer and the method was optimized in negative ion mode for glycopeptide screening. The interface between the polymer microchip and FTICR mass spectrometer consists of an in-laboratory conceived and designed mounting system that exhibits robust and controllable alignment of the chip toward the inlet of the mass spectrometer. The particular attribute of the polymer chip coupled to the FTICR mass spectrometer, to achieve an increase in ionization efficiency and sensitivity under the premise of high mass accuracy of detection, is highlighted by the large number of major and minor glycopeptide structures detected and identified in highly heterogeneous mixtures obtained from urine matrices. Glycoforms expressing various saccharide chain lengths ranging from tri- to dodecasaccharide, bearing up to three sialic acid moieties, could be detected and assigned based on the accuracy of the mass measurement (average mass deviation below 6 ppm) of their molecular ions. -Thin chipESI-FTICRMS is a potent novel system for glycomic screening of complex mixtures, as demonstrated for identification of singly sialylated O-glycosylated amino acids and peptides from urine matrices, and could be considered for general applicability in the glycoanalytical field.

  1. Characterization of vegetable oils: detailed compositional fingerprints derived from electrospray ionization fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Wu, Zhigang; Rodgers, Ryan P; Marshall, Alan G

    2004-08-25

    Adulteration of vegetable oil is of concern for both commercial and health reasons. Compositional based fingerprints can potentially reveal both the oil source and its possible adulteration. Here, electrospray ionization (ESI) Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) resolves and identifies literally thousands of distinct chemical components of commercial canola, olive, and soybean oils, without extraction or other wet chemical separation pretreatment. In negative-ion ESI FT-ICR MS, the acidic components of soybean oil are easily distinguished from those of canola and olive oil based on relative abundances of C(18) fatty acids, whereas olive oil differs from canola and soybean oil based on relative abundances of tocopherols. In positive-ion ESI FT-ICR MS, the three oils are readily distinguished according to the relative abundances of di- and triacylglycerols with various numbers of double bonds in the fatty acid chains. We demonstrate the detection of soybean oil as an adulterant of olive oil, based on relative abundances of members of each of several chemical families. We suggest that the detailed chemical compositions of vegetable oils can be used to characterize them and to detect and identify adulterants. PMID:15315364

  2. Characterization of vegetable oils: detailed compositional fingerprints derived from electrospray ionization fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Wu, Zhigang; Rodgers, Ryan P; Marshall, Alan G

    2004-08-25

    Adulteration of vegetable oil is of concern for both commercial and health reasons. Compositional based fingerprints can potentially reveal both the oil source and its possible adulteration. Here, electrospray ionization (ESI) Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) resolves and identifies literally thousands of distinct chemical components of commercial canola, olive, and soybean oils, without extraction or other wet chemical separation pretreatment. In negative-ion ESI FT-ICR MS, the acidic components of soybean oil are easily distinguished from those of canola and olive oil based on relative abundances of C(18) fatty acids, whereas olive oil differs from canola and soybean oil based on relative abundances of tocopherols. In positive-ion ESI FT-ICR MS, the three oils are readily distinguished according to the relative abundances of di- and triacylglycerols with various numbers of double bonds in the fatty acid chains. We demonstrate the detection of soybean oil as an adulterant of olive oil, based on relative abundances of members of each of several chemical families. We suggest that the detailed chemical compositions of vegetable oils can be used to characterize them and to detect and identify adulterants.

  3. External Second Gate, Fourier Transform Ion Mobility Spectrometry: Parametric Optimization for Detection of Weapons of Mass Destruction

    PubMed Central

    Tarver, Edward E.

    2004-01-01

    Ion mobility spectrometry (IMS) is recognized as one of the most sensitive and robust techniques for the detection of narcotics, explosives and chemical warfare agents. IMS is widely used in forensic, military and security applications. Increasing threat of terrorist attacks, the proliferation of narcotics, Chemical Weapons Convention (CWC) treaty verification as well as humanitarian de-mining efforts have mandated that equal importance be placed on the time required to obtain results as well as the quality of the analytical data. [1] In this regard IMS is virtually unrivaled when both speed of response and sensitivity have to be considered. [2] The problem with conventional (signal averaging) IMS systems is the fixed duty cycle of the entrance gate that restricts to less than 1%, the number of available ions contributing to the measured signal. Furthermore, the signal averaging process incorporates scan-to-scan variations that degrade the spectral resolution contributing to misidentifications and false positives. With external second gate, Fourier Transform ion mobility spectrometry (FT-IMS) the entrance gate frequency is variable and can be altered in conjunction with other data acquisition parameters (scan time and sampling rate) to increase the spectral resolution to reduce false alarms and improve the sensitivity for early warning and contamination avoidance. In addition, with FT-IMS the entrance gate operates with a 50% duty cycle and so affords a seven-fold increase in sensitivity. Recent data on high explosives are presented to demonstrate the parametric optimization in sensitivity and resolution of our system.

  4. Fourier transform infrared spectroscopy

    SciTech Connect

    Ferraro, J.R.; Basile, L.J.

    1985-01-01

    The final and largest volume to complete this four-volume treatise is published in response to the intense commercial and research interest in Fourier Transform Interferometry. Volume 4 introduces new information on, for example, applications of Diffuse Reflectance Spectroscopy in the Far-infrared Region. The editors place emphasis on surface studies and address advances in Capillary Gas Chromatography-Fourier Transform Interferometry.

  5. High Mass Resolving Power Radio Frequency Glow Discharge Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (RFGD-FTICR/MS)

    SciTech Connect

    Nichols, L.S.

    2001-01-05

    The combination of a radio frequency glow discharge (rfGD) external ion source with a Fourier transform ion cyclotron resonance (FTICR) mass spectrometer has resulted in the ability to perform high mass resolution elemental analysis of both conductive and nonconductive materials. Samples investigated in the present study include copper, brass, and a National Institute of Standards and Technology (NIST) glass standard, SRM 1412. Analyses of both the copper and the brass materials resulted in ultra-high mass resolving power (m/Dm > 100,000). A mass resolving power of 280,000 (FWHM) was obtained for the 63Cu+ isotope of the copper sample, the highest reported to date for rfGD studies. In addition, study of the SRM 1412 glass standard revealed mass spectral peaks related to metal oxides present in the glass matrix at concentrations of approximately 4 percent (by weight). The resulting preliminary data demonstrate the capabilities of a rfGD-FTICR instrument and its promise as a powerful tool in distinguishing between isobaric and other mass spectral interferences in insulators, as well as conducting materials.

  6. On-Line Desalting of Crude Oil in the Source Region of a Fourier Transform Ion Cyclotron Resonance Mass Spectrometer

    NASA Astrophysics Data System (ADS)

    Chanthamontri, C. Ken; Stopford, Andrew P.; Snowdon, Ryan W.; Oldenburg, Thomas B. P.; Larter, Stephen R.

    2014-08-01

    The presence of dissolved metal ions in waters associated with crude oils has many negative implications for the transport, processing, and refining of petroleum. In addition, mass spectrometric analysis of sodium containing crude oil samples suffers from ionization suppression, unwanted adduct formation, and an increase in the complexity of data analysis. Here, we describe a method for the reduction/elimination of these adverse effects by modification of the source region gas-inlet system of a 12 T Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer. Several acids were examined as part of this study, with the most suitable for on-line desalting found to have both high vapor pressure and low pKa; 12.1 M HCl showed the strongest desalting effect for crude oil samples with a sodium removal index (SRI) of 88%-100% ± 7% for the NaOS compound class. In comparison, a SRI of only 38% ± 9% was observed for a H2O/toluene solution-phase extraction of Oil 1. These results clearly demonstrate the increased efficacy of pseudo-vapor phase desalting with the additional advantages that initial sample solution conditions are preserved and no sample preparation is required prior to analysis.

  7. On-line desalting of crude oil in the source region of a Fourier transform ion cyclotron resonance mass spectrometer.

    PubMed

    Chanthamontri, C Ken; Stopford, Andrew P; Snowdon, Ryan W; Oldenburg, Thomas B P; Larter, Stephen R

    2014-08-01

    The presence of dissolved metal ions in waters associated with crude oils has many negative implications for the transport, processing, and refining of petroleum. In addition, mass spectrometric analysis of sodium containing crude oil samples suffers from ionization suppression, unwanted adduct formation, and an increase in the complexity of data analysis. Here, we describe a method for the reduction/elimination of these adverse effects by modification of the source region gas-inlet system of a 12 T Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer. Several acids were examined as part of this study, with the most suitable for on-line desalting found to have both high vapor pressure and low pK(a); 12.1 M HCl showed the strongest desalting effect for crude oil samples with a sodium removal index (SRI) of 88%-100% ± 7% for the NaOS compound class. In comparison, a SRI of only 38% ± 9% was observed for a H₂O/toluene solution-phase extraction of oil 1. These results clearly demonstrate the increased efficacy of pseudo-vapor phase desalting with the additional advantages that initial sample solution conditions are preserved and no sample preparation is required prior to analysis.

  8. Molecular differentiation of ischemic and valvular heart disease by liquid chromatography/fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Baykut, Doan; Grapow, M; Bergquist, M; Amirkhani, A; Ivonin, I; Reineke, D; Grussenmeyer, T; Hakansson, P; Zerkowski, H-R; Baykut, G; Bergquist, J

    2006-06-30

    Proteomic patterns of myocardial tissue in different etiologies of heart failure were investigated using a direct analytical approach with High Performance Liquid Chromatography (HPLC)/Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FT-ICR MS). Right atrial appendages from 20 patients, 10 with hemodynamically significant isolated aortic valve disease and 10 with symptomatic coronary artery disease were collected during elective cardiac surgery. After preparation of tissue samples and tryptic digestion of proteins, the peptide mixture was HPLC-separated and on-line analyzed by electrospray FT-ICR MS. Data obtained from HPLC / FT-ICR MS runs were compared for classification. To extract the classification features, the selection of best individual features was applied and the "nearest mean classifier" was used for the classification of test samples and the sample projection onto classification patterns. The pattern distribution characteristics of aortic and coronary diseases were clearly different. No interference between samples of both disease categories was registered, even if the distribution of unsupervised classified test samples were closer. Samples representing aortic valve disease showed a closer accumulation pattern of spots compared to the samples representing coronary disease, which indicated a more specific protein classification. Through selective identification of specific peptides and protein patterns with FTMS, valvular and coronary heart disease is for the first time clearly distinguished at molecular level. The described methodology could also be feasible in search for specific biomarkers in plasma or serum for diagnostic purposes.

  9. Vacuum compatible sample positioning device for matrix assisted laser desorption∕ionization Fourier transform ion cyclotron resonance mass spectrometry imaging.

    PubMed

    Aizikov, Konstantin; Smith, Donald F; Chargin, David A; Ivanov, Sergei; Lin, Tzu-Yung; Heeren, Ron M A; O'Connor, Peter B

    2011-05-01

    The high mass accuracy and resolving power of Fourier transform ion cyclotron resonance mass spectrometers (FT-ICR MS) make them ideal mass detectors for mass spectrometry imaging (MSI), promising to provide unmatched molecular resolution capabilities. The intrinsic low tolerance of FT-ICR MS to RF interference, however, along with typically vertical positioning of the sample, and MSI acquisition speed requirements present numerous engineering challenges in creating robotics capable of achieving the spatial resolution to match. This work discusses a two-dimensional positioning stage designed to address these issues. The stage is capable of operating in ∼1 × 10(-8) mbar vacuum. The range of motion is set to 100 mm × 100 mm to accommodate large samples, while the positioning accuracy is demonstrated to be less than 0.4 micron in both directions under vertical load over the entire range. This device was integrated into three different matrix assisted laser desorption∕ionization (MALDI) FT-ICR instruments and showed no detectable RF noise. The "oversampling" MALDI-MSI experiments, under which the sample is completely ablated at each position, followed by the target movement of the distance smaller than the laser beam, conducted on the custom-built 7T FT-ICR MS demonstrate the stability and positional accuracy of the stage robotics which delivers high spatial resolution mass spectral images at a fraction of the laser spot diameter.

  10. Quantitative Fourier transform ion cyclotron resonance mass spectrometry--the determination of creatinine by isotope dilution mass spectrometry.

    PubMed

    Bristow, Tony; Stokes, Peter; O'Connor, Gavin

    2005-01-01

    Accurate quantitation has been demonstrated on many different types of mass spectrometer. However, quantitative applications of Fourier transform ion cyclotron resonance mass spectrometry (FTICRMS) have been limited. In this study, the quantitative potential of FTICRMS has been investigated using an exact matching isotope dilution method for the determination of creatinine in serum. Creatinine is an important clinical biomarker and its measurement is used as an assessment of renal function. The quantitation of creatinine was selected because a high-accuracy high-performance liquid chromatography/mass spectrometry (HPLC/MS) determination using a triple quadrupole mass spectrometer has already been successfully developed in-house. Therefore, a direct comparison of the quantitative capability of FTICRMS could be made against an established method. The accuracy of the quantitation of creatinine was found to be equivalent to that obtained using LC/MS. However, the expanded measurement uncertainty (k = 2) was larger, at 6%, when using FTICRMS compared with 1% when using HPLC/MS with the triple quadrupole mass spectrometer.

  11. Top-Down Analysis of Highly Post-Translationally Modified Peptides by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Guerrero, Andres; Lerno, Larry; Barile, Daniela; Lebrilla, Carlito B.

    2015-03-01

    Bovine κ-caseinoglycomacropeptide (GMP) is a highly modified peptide from κ-casein produced during the cheese making process. The chemical nature of GMP makes analysis by traditional proteomic approaches difficult, as the peptide bears a strong net negative charge and a variety of post-translational modifications. In this work, we describe the use of electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS) for the top-down analysis of GMP. The method allows the simultaneous detection of different GMP forms that result from the combination of amino acid genetic variations and post-translational modifications, specifically phosphorylation and O-glycosylation. The different GMP forms were identified by high resolution mass spectrometry in both negative and positive mode and confirmation was achieved by tandem MS. The results showed the predominance of two genetic variants of GMP that occur as either mono- or bi-phosphorylated species. Additionally, these four forms can be modified with up to two O-glycans generally sialylated. The results demonstrate the presence of glycosylated, bi-phosphorylated forms of GMP never described before.

  12. Weathering trend characterization of medium-molecular weight polycyclic aromatic disulfur heterocycles by Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Hegazi, Abdelrahman H; Fathalla, Eiman M; Andersson, Jan T

    2014-09-01

    Different weathering factors act to change petroleum composition once it is spilled into the environment. n-Alkanes, biomarkers, low-molecular weight polyaromatic hydrocarbons and sulfur heterocycles compositional changing in the environment have been extensively studied by different researchers and many parameters have been used for oil source identification and monitoring of weathering and biological degradation processes. In this work, we studied the fate of medium-molecular weight polycyclic aromatic disulfur heterocycles (PAS2Hs), up to ca. 900Da, of artificially weathered Flotta North Sea crude oil by ultra high-resolution Fourier transform ion cyclotron resonance mass spectrometry. It was found that PAS2Hs in studied crude oil having double bond equivalents (DBE) from 5 to 8 with a mass range from ca 316 to 582Da were less influenced even after six months artificial weathering experiment. However, compounds having DBEs 12, 11 and 10 were depleted after two, four and six months weathering, respectively. In addition, DBE 9 series was more susceptible to weathering than those of DBE 7 and 8.

  13. Vacuum compatible sample positioning device for matrix assisted laser desorption/ionization Fourier transform ion cyclotron resonance mass spectrometry imaging

    SciTech Connect

    Aizikov, Konstantin; Lin, Tzu-Yung; Smith, Donald F.; Heeren, Ron M. A.; Chargin, David A.; Ivanov, Sergei; O'Connor, Peter B.

    2011-05-15

    The high mass accuracy and resolving power of Fourier transform ion cyclotron resonance mass spectrometers (FT-ICR MS) make them ideal mass detectors for mass spectrometry imaging (MSI), promising to provide unmatched molecular resolution capabilities. The intrinsic low tolerance of FT-ICR MS to RF interference, however, along with typically vertical positioning of the sample, and MSI acquisition speed requirements present numerous engineering challenges in creating robotics capable of achieving the spatial resolution to match. This work discusses a two-dimensional positioning stage designed to address these issues. The stage is capable of operating in {approx}1 x 10{sup -8} mbar vacuum. The range of motion is set to 100 mm x 100 mm to accommodate large samples, while the positioning accuracy is demonstrated to be less than 0.4 micron in both directions under vertical load over the entire range. This device was integrated into three different matrix assisted laser desorption/ionization (MALDI) FT-ICR instruments and showed no detectable RF noise. The ''oversampling'' MALDI-MSI experiments, under which the sample is completely ablated at each position, followed by the target movement of the distance smaller than the laser beam, conducted on the custom-built 7T FT-ICR MS demonstrate the stability and positional accuracy of the stage robotics which delivers high spatial resolution mass spectral images at a fraction of the laser spot diameter.

  14. Efficient denoising algorithms for large experimental datasets and their applications in Fourier transform ion cyclotron resonance mass spectrometry

    PubMed Central

    Chiron, Lionel; van Agthoven, Maria A.; Kieffer, Bruno; Rolando, Christian; Delsuc, Marc-André

    2014-01-01

    Modern scientific research produces datasets of increasing size and complexity that require dedicated numerical methods to be processed. In many cases, the analysis of spectroscopic data involves the denoising of raw data before any further processing. Current efficient denoising algorithms require the singular value decomposition of a matrix with a size that scales up as the square of the data length, preventing their use on very large datasets. Taking advantage of recent progress on random projection and probabilistic algorithms, we developed a simple and efficient method for the denoising of very large datasets. Based on the QR decomposition of a matrix randomly sampled from the data, this approach allows a gain of nearly three orders of magnitude in processing time compared with classical singular value decomposition denoising. This procedure, called urQRd (uncoiled random QR denoising), strongly reduces the computer memory footprint and allows the denoising algorithm to be applied to virtually unlimited data size. The efficiency of these numerical tools is demonstrated on experimental data from high-resolution broadband Fourier transform ion cyclotron resonance mass spectrometry, which has applications in proteomics and metabolomics. We show that robust denoising is achieved in 2D spectra whose interpretation is severely impaired by scintillation noise. These denoising procedures can be adapted to many other data analysis domains where the size and/or the processing time are crucial. PMID:24390542

  15. Vacuum compatible sample positioning device for matrix assisted laser desorption/ionization Fourier transform ion cyclotron resonance mass spectrometry imaging

    PubMed Central

    Aizikov, Konstantin; Smith, Donald F.; Chargin, David A.; Ivanov, Sergei; Lin, Tzu-Yung; Heeren, Ron M. A.; O’Connor, Peter B.

    2011-01-01

    The high mass accuracy and resolving power of Fourier transform ion cyclotron resonance mass spectrometers (FT-ICR MS) make them ideal mass detectors for mass spectrometry imaging (MSI), promising to provide unmatched molecular resolution capabilities. The intrinsic low tolerance of FT-ICR MS to RF interference, however, along with typically vertical positioning of the sample, and MSI acquisition speed requirements present numerous engineering challenges in creating robotics capable of achieving the spatial resolution to match. This work discusses a two-dimensional positioning stage designed to address these issues. The stage is capable of operating in ∼1 × 10–8 mbar vacuum. The range of motion is set to 100 mm × 100 mm to accommodate large samples, while the positioning accuracy is demonstrated to be less than 0.4 micron in both directions under vertical load over the entire range. This device was integrated into three different matrix assisted laser desorption/ionization (MALDI) FT-ICR instruments and showed no detectable RF noise. The “oversampling” MALDI-MSI experiments, under which the sample is completely ablated at each position, followed by the target movement of the distance smaller than the laser beam, conducted on the custom-built 7T FT-ICR MS demonstrate the stability and positional accuracy of the stage robotics which delivers high spatial resolution mass spectral images at a fraction of the laser spot diameter. PMID:21639522

  16. Automated ambient desorption-ionization platform for surface imaging integrated with a commercial Fourier transform ion cyclotron resonance mass spectrometer.

    PubMed

    Pól, Jaroslav; Vidová, Veronika; Kruppa, Gary; Kobliha, Václav; Novák, Petr; Lemr, Karel; Kotiaho, Tapio; Kostiainen, Risto; Havlícek, Vladimír; Volný, Michael

    2009-10-15

    A fully automated atmospheric pressure ionization platform has been built and coupled with a commercial high-resolution Fourier transform ion cyclotron resonance mass spectrometer (FTICR-MS) instrument. The outstanding performance of this instrument allowed screening on the basis of exact masses in imaging mode. The main novel aspect was in the integration of the atmospheric pressure ionization imaging into the current software for matrix-assisted laser desorption ionization (MALDI) imaging, which allows the user of this commercial dual-source mass spectrometer to perform MALDI-MS and different ambient MS imaging from the same user interface and to utilize the same software tools. Desorption electrospray ionization (DESI) and desorption atmospheric pressure photoionization (DAPPI) were chosen to test the ambient surface imaging capabilities of this new ionization platform. Results of DESI imaging experiments performed on brain tissue sections are in agreement with previous MS imaging reports obtained by DESI imaging, but due to the high resolution and mass accuracy of the FTICR instrument it was possible to resolve several ions at the same nominal mass in the DESI-MS spectra of brain tissue. These isobaric interferences at low resolution are due to the overlap of ions from different lipid classes with different biological relevance. It was demonstrated that with the use of high-resolution MS fast imaging screening of lipids can be achieved without any preseparation steps. DAPPI, which is a relatively new and less developed ambient ionization technique compared to DESI, was used in imaging mode for the first time ever. It showed promise in imaging of phytocompounds from plant leaves, and selective ionization of a sterol lipid was achieved by DAPPI from a brain tissue sample.

  17. Comprehensive characterization of natural organic matter by MALDI- and ESI-Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Cao, Dong; Huang, Huogao; Hu, Ming; Cui, Lin; Geng, Fanglan; Rao, Ziyu; Niu, Hongyun; Cai, Yaqi; Kang, Yuehui

    2015-03-25

    Natural organic matter (NOM) is a complex and non-uniform mixture of organic compounds which plays an important role in environmental processes. Due to the complexity, it is challenging to obtain fully detailed structural information about NOM. Although Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) has been demonstrated to be a powerful tool for providing molecular information about NOM, multiple ionization methods are needed for comprehensive characterization of NOM at the molecular level considering the ionizing selectivity of different ionization methods. This paper reports the first use of matrix assisted laser desorption/ionization (MALDI) method coupled with FT-ICR-MS for molecular characterization of NOM within a mass range of 200-800 Da. The mass spectral data obtained by MALDI were systematically compared with data generated by electrospray ionization (ESI). It showed that complementary molecular information about NOM which could not be detected by ESI, were provided by MALDI. More unsaturated and aromatic constituents of NOM with lower O/C ratio (O/C ratio<0.5) were preferentially ionized in MALDI negative mode, whereas more polar constituents of NOM with higher O/C ratio were preferentially ionized in ESI negative mode. Molecular anions of NOM appearing at even m/z in MALDI negative ion mode were detected. The results show that NOM molecules with aromatic structures, moderate O/C ratio (0.7>O/C ratio>0.25) and lower H/C ratio were liable to form molecular anions at even m/z, whereas those with higher H/C ratio are more likely to form deprotonated ions at odd m/z. It is speculated that almost half of the NOM molecules identified by MALDI may be aromatic or condensed aromatic compounds with special groups which are liable to absorb electron from other molecules to generate free radical anions during MALDI ionization. PMID:25732692

  18. Metabolic profiling of flavonoids in Lotus japonicus using liquid chromatography Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Suzuki, Hideyuki; Sasaki, Ryosuke; Ogata, Yoshiyuki; Nakamura, Yukiko; Sakurai, Nozomu; Kitajima, Mariko; Takayama, Hiromitsu; Kanaya, Shigehiko; Aoki, Koh; Shibata, Daisuke; Saito, Kazuki

    2008-01-01

    Flavonoids detected from a model legume plant, Lotus japonicus accessions Miyakojima MG-20 and Gifu B-129, were profiled using liquid chromatography Fourier transform ion cyclotron resonance mass spectrometry (LC-FTICR/MS). Five flavonols and two anthocyanidins were detected as aglycones. LC-FTICR/MS facilitated simultaneous detection of 61 flavonoids including compounds that have not been reported previously. Chemical information of the peaks such as retention time, lambdamax, m/z value of the quasi-molecular ion, m/z value of MS/MS fragment ions, and relative intensity of MS/MS fragments was obtained, along with the molecular formulas and conjugate structures. Fourteen were completely identified by comparison with authentic compounds. The high accuracy of m/z values, being 0.081 ppm between observed and theoretical values, allowed prediction of molecular formulas of unknown compounds with the help of isotope peak information for determination of chemical composition. Based on a predicted elemental composition, the presence of a novel nitrogen-containing flavonoid was proposed. A comparison of flavonoid profiles in flowers, stems, and leaves demonstrated that the flowers yielded the most complex profile, containing 30 flower-specific flavonoids including gossypetin glycosides and isorhamnetin glycosides. A comparison of flavonoid profiles between MG-20 and B-129 grown under the same conditions revealed that the accumulation of anthocyanins was higher in B-129 than MG-20, particularly in the stem. Developmental changes in the flavonoid profiles demonstrated that kaempferol glycosides increased promptly after germination. In contrast, quercetin glycosides, predominant flavonoids in the seeds, were not detectable in growing leaves.

  19. Imaging Fourier transform spectrometer

    SciTech Connect

    Bennett, C.L.

    1993-09-13

    This invention is comprised of an imaging Fourier transform spectrometer having a Fourier transform infrared spectrometer providing a series of images to a focal plane array camera. The focal plane array camera is clocked to a multiple of zero crossing occurrences as caused by a moving mirror of the Fourier transform infrared spectrometer and as detected by a laser detector such that the frame capture rate of the focal plane array camera corresponds to a multiple of the zero crossing rate of the Fourier transform infrared spectrometer. The images are transmitted to a computer for processing such that representations of the images as viewed in the light of an arbitrary spectral ``fingerprint`` pattern can be displayed on a monitor or otherwise stored and manipulated by the computer.

  20. Metabolic fingerprinting of amniotic fluid from the streptozotocin-induced diabetic pregnant rat using Fourier transform-ion cyclotron resonance mass spectrometry.

    PubMed

    Hasegawa, Mina; Tanaka, Katsuhiro; Takenaka, Shigeo

    2008-09-01

    Metabolic fingerprinting of amniotic fluid from streptozotocin-induced diabetic pregnant rats was performed using Fourier transform-ion cyclotron resonance mass spectrometry. Some of the fetuses from the diabetic pregnant rats exhibited ventricular septal defect. The positive ion profiles of amniotic fluids from diabetes were different to those of the control rats. The alteration of biochemical composition in the diabetic amniotic fluid suggests the presence of potential biomarkers to indicate progression of malformation under the diabetic pregnancy.

  1. Improved Ion Optics for Introduction of Ions into a 9.4 Tesla Fourier Transform Ion Cyclotron Resonance Mass Spectrometer

    PubMed Central

    Chen, Yu; Leach, Franklin E.; Kaiser, Nathan K.; Dang, Xibei; Ibrahim, Yehia M.; Norheim, Randolph V.; Anderson, Gordon A.; Smith, Richard D.; Marshall, Alan G.

    2014-01-01

    Enhancements to the ion source and transfer optics of our 9.4 T FT-ICR mass spectrometer have resulted in improved ion transmission efficiency for more sensitive mass measurement of complex mixtures at the MS and MS/MS levels. The tube lens/skimmer has been replaced by a dual ion funnel and the following octopole by a quadrupole for reduced ion cloud radial expansion before transmission into a mass-selective quadrupole. The number of ions that reach the ICR cell is increased by an order of magnitude for the funnel/quadrupole relative to the tube lens/skimmer/octopole. PMID:25601704

  2. Oil spill source identification by principal component analysis of electrospray ionization Fourier transform ion cyclotron resonance mass spectra.

    PubMed

    Corilo, Yuri E; Podgorski, David C; McKenna, Amy M; Lemkau, Karin L; Reddy, Christopher M; Marshall, Alan G; Rodgers, Ryan P

    2013-10-01

    One fundamental challenge with either acute or chronic oil spills is to identify the source, especially in highly polluted areas, near natural oil seeps, when the source contains more than one petroleum product or when extensive weathering has occurred. Here we focus on heavy fuel oil that spilled (~200,000 L) from two suspected fuel tanks that were ruptured on the motor vessel (M/V) Cosco Busan when it struck the San Francisco-Oakland Bay Bridge in November 2007. We highlight the utility of principal component analysis (PCA) of elemental composition data obtained by high resolution FT-ICR mass spectrometry to correctly identify the source of environmental contamination caused by the unintended release of heavy fuel oil (HFO). Using ultrahigh resolution electrospray ionization (ESI) Fourier transform ion cyclotron resonance mass spectrometry, we uniquely assigned thousands of elemental compositions of heteroatom-containing species in neat samples from both tanks and then applied principal component analysis. The components were based on double bond equivalents for constituents of elemental composition, CcHhN1S1. To determine if the fidelity of our source identification was affected by weathering, field samples were collected at various intervals up to two years after the spill. We are able to identify a suite of polar petroleum markers that are environmentally persistent, enabling us to confidently identify that only one tank was the source of the spilled oil: in fact, a single principal component could account for 98% of the variance. Although identification is unaffected by the presence of higher polarity, petrogenic oxidation (weathering) products, future studies may require removal of such species by anion exchange chromatography prior to mass spectral analysis due to their preferential ionization by ESI.

  3. Characterization of pyrogenic black carbon by desorption atmospheric pressure photoionization Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Podgorski, David C; Hamdan, Rasha; McKenna, Amy M; Nyadong, Leonard; Rodgers, Ryan P; Marshall, Alan G; Cooper, William T

    2012-02-01

    We present a new method for molecular characterization of intact biochar directly, without sample preparation or pretreatment, on the basis of desorption atmospheric pressure photoionization (DAPPI) coupled to Fourier transform ion cyclotron resonance (FTICR) mass spectrometry. Conventional ionization methods (e.g., electrospray or atmospheric pressure photoionization) for characterization of natural organic matter have limited utility for the characterization of chars due to incomplete solubility in common solvents. Therefore, direct ionization techniques that do not require sample dissolution prior to analysis are ideal. Here, we apply DAPPI FTICR mass spectrometry to enable the first molecular characterization of uncharred parent oak biomass and after combustion (250 °C) or pyrolysis (400 °C). Parent oak is primarily composed of cellulose-, lignin-, and resin-like compounds. Oak combusted at 250 °C contains condensed aromatic compounds with low H/C and O/C ratios while retaining compounds with high H/C and O/C ratios. The bimodal distribution of aromatic and aliphatic compounds observed in the combusted oak sample is attributed to incomplete thermal degradation of lignin and hemicellulose. Pyrolyzed oak constituents exhibit lower H/C and O/C ratios: approximately three-quarters of the identified species are aromatic. DAPPI FTICR MS results agree with bulk elemental composition as well as functional group distributions determined by elemental analysis and solid state (13)C NMR spectroscopy. Complete molecular characterization of biomass upon thermal transformation may provide insight into the biogeochemical cycles of biochar and future renewable energy sources, particularly for samples currently limited by solubility, separation, and sample preparation. PMID:22242739

  4. Selective injection and isolation of ions in quadrupole ion trap mass spectrometry using notched waveforms created using the inverse Fourier transform

    SciTech Connect

    Soni, M.H.; Cooks, R.G. )

    1994-08-01

    Broad-band excitation of ions is accomplished in the quadrupole ion trap mass spectrometer using notched waveforms created by the SWIFT (stored waveform inverse Fourier transform) technique. A series of notched SWIFT pulses are applied during the period of ion injection from an external Cs[sup +] source to resonantly eject all ions whose resonance frequencies fall within the frequency range of the pulse while injecting only those analyte ions whose resonance frequencies fall within the limits of the notch. This allows selective injection and accumulation of the ions of interest and continuous ejection of the unwanted ions. This is shown to result in significant improvement in S/N ratio, resolution, and sensitivity for the analyte ions of interest. Selective ion injection is demonstrated by injecting the protonated molecules of peptides VSV and gramicidin S and the intact cation of l-carnitine hydrochloride, using singly notched SWIFT pulses. Multiply notched SWIFT pulses are used to simultaneously inject ions of different m/z values of l-carnitine hydrochloride into the ion trap. A new coarse/fine ion isolation procedure, which employs a doubly notched SWIFT pulse, is demonstrated for isolating ions of a single m/z value of 4-bromobiphenyl from a population of trapped ions. 36 refs., 10 figs., 2 tabs.

  5. Realistic modeling of ion cloud motion in a Fourier transform ion cyclotron resonance cell by use of a particle-in-cell approach.

    PubMed

    Nikolaev, Eugene N; Heeren, Ron M A; Popov, Alexander M; Pozdneev, Alexander V; Chingin, Konstantin S

    2007-01-01

    Using a 'Particle-In-Cell' approach taken from plasma physics we have developed a new three-dimensional (3D) parallel computer code that today yields the highest possible accuracy of ion trajectory calculations in electromagnetic fields. This approach incorporates coulombic ion-ion and ion-image charge interactions into the calculation. The accuracy is achieved through the implementation of an improved algorithm (the so-called Boris algorithm) that mathematically eliminates cyclotron motion in a magnetic field from digital equations for ion motion dynamics. It facilitates the calculation of the cyclotron motion without numerical errors. At every time-step in the simulation the electric potential inside the cell is calculated by direct solution of Poisson's equation. Calculations are performed on a computational grid with up to 128 x 128 x 128 nodes using a fast Fourier transform algorithm. The ion populations in these simulations ranged from 1000 up to 1,000,000 ions. A maximum of 3,000,000 time-steps were employed in the ion trajectory calculations. This corresponds to an experimental detection time-scale of seconds. In addition to the ion trajectories integral time-domain signals and mass spectra were calculated. The phenomena observed include phase locking of particular m/z ions (high-resolution regime) inside larger ion clouds. A focus was placed on behavior of a cloud of ions of a single m/z value to understand the nature of Fourier transform ion cyclotron resonance (FTICR) resolution and mass accuracy in selected ion mode detection. The behavior of two and three ion clouds of different but close m/z was investigated as well. Peak coalescence effects were observed in both cases. Very complicated ion cloud dynamics in the case of three ion clouds was demonstrated. It was found that magnetic field does not influence phase locking for a cloud of ions of a single m/z. The ion cloud evolution time-scale is inversely proportional to magnetic field. The number of

  6. Characterization of the chemical composition of soil humic acids using Fourier transform ion cyclotron resonance mass spectrometry

    NASA Astrophysics Data System (ADS)

    Ikeya, Kosuke; Sleighter, Rachel L.; Hatcher, Patrick G.; Watanabe, Akira

    2015-03-01

    The composition of humic acids (HAs) with varying degrees of humification isolated from 10 common Japanese soils was characterized using negative ion mode electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry at 12 T. In particular, attention was paid to polynuclear aromatic components, which are more associated with the refractory nature of HAs and their resistance to biodegradation in soil than single C ring aromatic entities, such as lignin-like components, and aliphatic functionalities. Thousands of peaks were observed in the m/z range of 200-700, and molecular formulas were assigned to 817-2457 peaks in each sample. The molecular formulas having H/C and O/C ratios similar to those of lipid, protein, and other aliphatics with low double bond equivalents (DBE) of 0-7 were generally observed across the m/z range of 200-700. Although there were a number of molecular formulas having H/C and O/C values similar to those of lignin across the wide m/z range in the HAs with a low degree of humification, most lignin-like molecular formulas in the larger m/z range (450-650) or irrespective of m/z were lacking in the HAs with middle and high degrees of humification, respectively. These observations suggest a longer residence time for lignin monomers/dimers (and their derivatives; m/z 200-400) than larger lignin oligomers (m/z 450-650) in HA structural domains. The number of molecular formulas having H/C and O/C values similar to condensed aromatics increased with increasing degree of humification. The m/z and DBE values of condensed aromatic-like molecular formulas in the HAs with a lower degree of humification were <500 and 10-25, respectively, whilst the ranges expanded to 600 and 30-33, respectively, in the highly-humified black HAs. Kendrick mass defect analysis using a carboxyl group as the characteristic functional group found that 31, 73, and 39 molecular formulas had chain-type, net-type, and biphenyl-type condensed aromatic acids

  7. Reactions of metal ions and their clusters in the gas phase using laser ionization: Fourier transform mass spectrometry. Progress report, February 1, 1993--January 31, 1994

    SciTech Connect

    Freiser, B.S.

    1993-09-01

    This report focuses on progress in seven areas: (1) Gas-Phase Reactions of Fe(Benzyne){sup +} with Simple Alkyl Halides; (2) Photodissociation and Collision-Induced Dissociation of Molecular Ions From Methylphenol and Chloromethylphenol; (3) Isotopomer Differentiation Using Metal Ion Chemical Ionization Reagents; (4) Multiple Excitation Collisional Activation (MECA) in Fourier Transform Mass Spectrometry; (5) Chemistry of Fe{sup +}-Arene Ions with Halobenzenes; (6) Gas-Phase Photodissociaton Study of Ag(Benzene){sup +} and Ag(Toluene){sup +}; and (7) Reactivity of Ti{sup 2+} and V{sup 2+} with Small Alkanes.

  8. A method detection limit for the analysis of natural organic matter via Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Riedel, Thomas; Dittmar, Thorsten

    2014-08-19

    Fourier Transform Ion Cyclotron Resonance mass spectra (FT-ICR-MS) of natural organic matter are complex and consist of several thousands of peaks. The corresponding mass to charge ratios (m/z) and signal intensities result from analytes and noise. The most commonly applied way of distinguishing between analyte and noise is a fixed signal-to-noise ratio below which a detected peak is considered noise. However, this procedure is problematic and can yield ambiguous results. For example, random noise peaks can occur slightly above the signal-to-noise threshold (false positives), while peaks of low abundance analytes may occasionally fall below the fixed threshold (false negatives). Thus, cumulative results from repeated measurements of the same sample contain more peaks than a single measurement. False positive and false negative signals are difficult to distinguish, which affects the reproducibility between replicates of a sample. To target this issue, we tested the feasibility of a method detection limit (MDL) for the analysis of natural organic matter to identify peaks that can reliably be distinguished from noise by estimating the uncertainty of the noise. We performed 556 replicate analyses of a dissolved organic matter sample from the deep North Pacific on a 15 T FT-ICR-MS; each of these replicate runs consisted of 500 cumulated broadband scans. To unambiguously identify analyte peaks in the mass spectra, the sample was also run at time-consuming high-sensitivity settings. The resulting data set was used to establish and thoroughly test a MDL. The new method is easy to establish with software help, does only require the additional analysis of replicate blanks (low time increase), and can implement all steps of sample preparation. Especially when analysis time does not allow for replicate runs, major merits of the MDL are reliable removal of false positive (noise) peaks and better reproducibility, while the risk of losing analytes with low signal intensities

  9. Fourier Transform Spectrometer

    NASA Technical Reports Server (NTRS)

    1998-01-01

    Understanding the global atmospheric changes is difficult with today's current technology. However, with high resolution and nearly continuous observations from a satellite, it's possible to transform our understanding of the atmosphere. To enable the next generation of atmospheric science, a new class of orbiting atmospheric sensors is being developed. The foundation of this advanced concept is the Fourier Transform Spectrometer, or FTS.

  10. Activation of protonated peptides and molecular ions of small molecules using heated filaments in Fourier-transform ion cyclotron resonance mass spectrometry

    NASA Astrophysics Data System (ADS)

    Wong, Richard L.; Robinson, Errol W.; Williams, Evan R.

    2004-05-01

    A new apparatus that uses heated filaments to dissociate ions in Fourier-transform ion cyclotron resonance mass spectrometry is described. With this apparatus, molecular ions of both acetophenone and n-butylbenzene can be dissociated very rapidly. A plot of the natural log of the dissociation rate constant versus inverse radiant temperature yields a straight line from which an Arrhenius activation energy is obtained. From this value, the threshold dissociation energy can be estimated. For acetophenone, we find a value that is within the range of previously measured values. However, for n-butylbenzene, the calculated threshold dissociation energy value is too high. We attribute this result, and the appearance of a higher energy dissociation product, to the absorption of visible photons produced at the high filament temperatures used, a factor not currently included in our modeling. In contrast to the small ions, larger peptide ions do not undergo significant dissociation with the current apparatus. The "effective" internal temperature of the larger ions can be measured by using the heated filaments in combination with blackbody infrared radiative dissociation. The "effective" temperature of the peptide ions is increased substantially less than that for the smaller ions.

  11. Boosting Sensitivity in Liquid Chromatography–Fourier Transform Ion Cyclotron Resonance–Tandem Mass Spectrometry for Product Ion Analysis of Monoterpene Indole Alkaloids

    PubMed Central

    Nakabayashi, Ryo; Tsugawa, Hiroshi; Kitajima, Mariko; Takayama, Hiromitsu; Saito, Kazuki

    2015-01-01

    In metabolomics, the analysis of product ions in tandem mass spectrometry (MS/MS) is noteworthy to chemically assign structural information. However, the development of relevant analytical methods are less advanced. Here, we developed a method to boost sensitivity in liquid chromatography–Fourier transform ion cyclotron resonance–tandem mass spectrometry analysis (MS/MS boost analysis). To verify the MS/MS boost analysis, both quercetin and uniformly labeled 13C quercetin were analyzed, revealing that the origin of the product ions is not the instrument, but the analyzed compounds resulting in sensitive product ions. Next, we applied this method to the analysis of monoterpene indole alkaloids (MIAs). The comparative analyses of MIAs having indole basic skeleton (ajmalicine, catharanthine, hirsuteine, and hirsutine) and oxindole skeleton (formosanine, isoformosanine, pteropodine, isopteropodine, rhynchophylline, isorhynchophylline, and mitraphylline) identified 86 and 73 common monoisotopic ions, respectively. The comparative analyses of the three pairs of stereoisomers showed more than 170 common monoisotopic ions in each pair. This method was also applied to the targeted analysis of MIAs in Catharanthus roseus and Uncaria rhynchophylla to profile indole and oxindole compounds using the product ions. This analysis is suitable for chemically assigning features of the metabolite groups, which contributes to targeted metabolome analysis. PMID:26734034

  12. Electron transfer dissociation in the hexapole collision cell of a hybrid quadrupole-hexapole Fourier transform ion cyclotron resonance mass spectrometer.

    PubMed

    Kaplan, Desmond A; Hartmer, Ralf; Speir, J Paul; Stoermer, Carsten; Gumerov, Dmitry; Easterling, Michael L; Brekenfeld, Andreas; Kim, Taeman; Laukien, Frank; Park, Melvin A

    2008-01-01

    Electron transfer dissociation (ETD) of proteins is demonstrated in a hybrid quadrupole-hexapole Fourier transform ion cyclotron resonance mass spectrometer (Qh-FTICRMS). Analyte ions are selected in the mass analyzing quadrupole, accumulated in the hexapole linear ion trap, reacted with fluoranthene reagent anions, and then analyzed via an FTICR mass analyzer. The hexapole trap allows for a broad fragment ion mass range and a high ion storage capacity. Using a 3 T FTICRMS, resolutions of 60 000 were achieved with mass accuracies averaging below 1.4 ppm. The high resolution, high mass accuracy ETD spectra provided by FTICR obviates the need for proton transfer reaction (PTR) charge state reduction of ETD product ions when analyzing proteins or large peptides. This is demonstrated with the ETD of ubiquitin and apomyoglobin yielding sequence coverages of 37 and 20%, respectively. We believe this represents the first reported successful combination of ETD and a FTICRMS.

  13. Free electron laser-Fourier transform ion cyclotron resonance mass spectrometry facility for obtaining infrared multiphoton dissociation spectra of gaseous ions

    SciTech Connect

    Valle, Jose J.; Eyler, John R.; Oomens, Jos; Moore, David T.; Meer, A.F.G. van der; Helden, Gert von; Meijer, Gerard; Hendrickson, Christopher L.; Marshall, Alan G.; Blakney, Gregory T.

    2005-02-01

    A Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer has been installed at a free electron laser (FEL) facility to obtain infrared absorption spectra of gas phase ions by infrared multiple photon dissociation (IRMPD). The FEL provides continuously tunable infrared radiation over a broad range of the infrared spectrum, and the FT-ICR mass spectrometer, utilizing a 4.7 Tesla superconducting magnet, permits facile formation, isolation, trapping, and high-mass resolution detection of a wide range of ion classes. A description of the instrumentation and experimental parameters for these experiments is presented along with preliminary IRMPD spectra of the singly-charged chromium-bound dimer of diethyl ether (Cr(C{sub 4}H{sub 10}O){sub 2}{sup +}) and the fluorene molecular ion (C{sub 13}H{sub 10}{sup +}). Also presented is a brief comparison of the fluorene cation spectrum obtained by the FT-ICR-FEL with an earlier spectrum recorded using a quadrupole ion trap (QIT)

  14. Kendrick-analogous network visualisation of ion cyclotron resonance Fourier transform mass spectra: improved options for the assignment of elemental compositions and the classification of organic molecular complexity.

    PubMed

    Tziotis, D; Hertkorn, N; Schmitt-Kopplin, Ph

    2011-01-01

    Here, we propose a novel computational and visual approach for the analysis of high field Fourier transform ion cyclotron resonance mass spectra (FTICR/MS) based on successive and multiple atomic and Kendrick analogous mass difference analyses. Compositional networks based on elemental compositions and functional networks based on selected functional groups equivalents enable improved assignment options of elemental composition and classification of organic complexity with tunable validation windows. The approach is demonstrated through the analysis of a 12T FTICR mass spectrum of an intricate water soluble extract of a secondary organic aerosol with a previously established abundance in CHNOS molecules.

  15. Identification of microcystin toxins from a strain of Microcystis aeruginosa by liquid chromatography introduction into a hybrid linear ion trap-Fourier transform ion cyclotron resonance mass spectrometer.

    PubMed

    Diehnelt, Chris W; Dugan, Nicholas R; Peterman, Scott M; Budde, William L

    2006-01-15

    The cyclic heptapeptide microcystin toxins produced by a strain of Microcystis aeruginosa that has not been investigated previously were separated by liquid chromatography and identified by high-accuracy m/z measurements of their [M + H]+ ions and the fragment ions produced by collision-activated dissociation of the [M + H]+ ions. The cyanobacteria B2666 strain was cultured in a standard growth medium, and the toxins were released from the cells, extracted from the aqueous phase, and concentrated using standard procedures. The microcystins were separated by reversed-phase microbore liquid chromatography and introduced directly into a hybrid linear ion trap-Fourier transform ion cyclotron resonance mass spectrometer with electrospray ionization. The known microcystins (MC) MC-LR, MC-LA, [MeSer7]MC-LR, MC-LL, MC-LF, and MC-L(Aba) were identified along with the two previously unreported structural variants [Asp3]MC-LA and [Asp3]MC-LL. In addition to the [M + H]+ ions, accurate m/z measurements were made of 12-18 product ions for each identified microcystin. The mean difference between measured and calculated exact m/z was less than 2 parts per million, which often allowed assignment of unique compositions to the observed ions. A mechanism is presented that accounts for an important collision-activated dissociation process that gives valuable sequence ions from microcystins that do not contain arginine. The analytical technique used in this work is capable of supporting fairly rapid and very reliable identifications of known microcystins when standards are not available and of most structural variants independent of additional information from other analytical techniques.

  16. Submillimeter Fourier transform spectroscopy

    NASA Astrophysics Data System (ADS)

    Serabyn, Eugene

    1998-07-01

    At submillimeter wavelengths, broadband spectroscopy is currently possible only with a Fourier transform spectrometer (FTS). As a result, FTSes are quite useful for observations of objects in which spectral lines either cover a large frequency range, or where lines are broadened either by pressure or kinematics. Sources matching these descriptions include galaxies, hot, dense cores in interstellar molecular clouds, and planetary atmospheres. In the following, a tour of the classes of observations enabled by broadband spectroscopy is presented. As meaningful results call for attention to calibration, relevant calibration issues are discussed in the context of these observations.

  17. Twelve million resolving power on 4.7 T Fourier transform ion cyclotron resonance instrument with dynamically harmonized cell--observation of fine structure in peptide mass spectra.

    PubMed

    Popov, Igor A; Nagornov, Konstantin; Vladimirov, Gleb N; Kostyukevich, Yury I; Nikolaev, Eugene N

    2014-05-01

    Resolving power of about 12,000 000 at m/z 675 has been achieved on low field homogeneity 4.7 T magnet using a dynamically harmonized Fourier transform ion cyclotron resonance (FT ICR) cell. Mass spectra of the fine structure of the isotopic distribution of a peptide were obtained and strong discrimination of small intensity peaks was observed in case of resonance excitation of the ions of the whole isotopic cluster to the same cyclotron radius. The absence of some peaks from the mass spectra of the fine structure was explained basing on results of computer simulations showing strong ion cloud interactions, which cause the coalescence of peaks with m/z close to that of the highest magnitude peak. The way to prevent peak discrimination is to excite ion clouds of different m/z to different cyclotron radii, which was demonstrated and investigated both experimentally and by computer simulations.

  18. Fast Fourier transform telescope

    SciTech Connect

    Tegmark, Max; Zaldarriaga, Matias

    2009-04-15

    We propose an all-digital telescope for 21 cm tomography, which combines key advantages of both single dishes and interferometers. The electric field is digitized by antennas on a rectangular grid, after which a series of fast Fourier transforms recovers simultaneous multifrequency images of up to half the sky. Thanks to Moore's law, the bandwidth up to which this is feasible has now reached about 1 GHz, and will likely continue doubling every couple of years. The main advantages over a single dish telescope are cost and orders of magnitude larger field-of-view, translating into dramatically better sensitivity for large-area surveys. The key advantages over traditional interferometers are cost (the correlator computational cost for an N-element array scales as Nlog{sub 2}N rather than N{sup 2}) and a compact synthesized beam. We argue that 21 cm tomography could be an ideal first application of a very large fast Fourier transform telescope, which would provide both massive sensitivity improvements per dollar and mitigate the off-beam point source foreground problem with its clean beam. Another potentially interesting application is cosmic microwave background polarization.

  19. Collision cross sectional areas from analysis of Fourier transform ion cyclotron resonance line width: a new method for characterizing molecular structure.

    PubMed

    Yang, Fan; Voelkel, Jacob E; Dearden, David V

    2012-06-01

    We demonstrate a technique for determining molecular collision cross sections via measuring the variation of Fourier transform ion cyclotron resonance (FTICR) line width with background damping gas pressure, under conditions where the length of the FTICR transient is pressure limited. Key features of our method include monoisotopic isolation of ions, the pulsed introduction of damping gas to a constant pressure using a pulsed leak valve, short excitation events to minimize collisions during the excitation, and proper choice of damping gas (Xe is superior to He). The measurements are reproducible within a few percent, which is sufficient for distinguishing between many structural possibilities and is comparable to the uncertainty in cross sections calculated from computed molecular structures. These techniques complement drift ion mobility measurements obtained on dedicated instruments. They do not require a specialized instrument, but should be easily performed on any FTICR mass spectrometer equipped with a pulsed leak valve.

  20. Ion cloud manipulation using the radiofrequency-only-mode as an improvement for high mass detection in fourier transform mass spectrometry.

    PubMed

    Jacoby, C B; Holliman, C L; Rempel, D L; Gross, M L

    1993-02-01

    It has been difficult to achieve the expected high resolving power for high-mass biomolecule ions in Fourier transform mass spectrometry. Our hypothesis is that ion clouds produced by laser desorption or injection are diffuse and produce poor signals. To test the hypothesis, clouds of benzene molecular ions produced by electron ionization were purposefully expanded via magnetron mode excitation and characterized by a new experimental sequence for cloud sectional analysis. The expanded cloud was then successfully focused to the trap center by using a high-pressure dynamic event (radiofrequency-only mode). The expanded cloud in a conventional cubic trap produces no detectable signal, whereas the focused cloud in a compensated trap yields a high-resolution signal with good signal-to-noise ratio.

  1. Quantum-Beat Free-Induction Decay of Copper Ions in an Aqueous Solution: Fourier-Transform ESR Spectroscopy by Optical Means

    NASA Astrophysics Data System (ADS)

    Furue, Shigenori; Nakayama, Kazuyuki; Kohmoto, Toshiro; Kunitomo, Masakazu; Fukuda, Yukio

    2004-05-01

    The fast-spin dynamics of transition-metal ions in an aqueous solution at room temperature has been directly observed in the subnanosecond region by polarization spectroscopy using the pump-probe technique. The time evolution of the optically induced magnetization is monitored through the change in the polarization of the probe pulse. Quantum-beat free-induction decay signals in the ground state of copper ions in an aqueous solution of copper sulfate are observed in transverse magnetic fields. The Fourier transform of the observed signals gives the ESR spectra. From the magnetic-field dependence of the beat frequency, the g-value of copper ions is g=2.20± 0.05. The observed line shape of the ESR spectra suggests that the hydrated copper complex rotates in the picosecond region. This all-optical method can be a powerful tool for the study of fast-spin dynamics in solutions.

  2. Direct Analysis in Real Time (DART) of an Organothiophosphate at Ultrahigh Resolution by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry and Tandem Mass Spectrometry

    PubMed Central

    Prokai, Laszlo; Stevens, Stanley M.

    2016-01-01

    Direct analysis in real time (DART) is a recently developed ambient ionization technique for mass spectrometry to enable rapid and sensitive analyses with little or no sample preparation. After swab-based field sampling, the organothiophosphate malathion was analyzed using DART-Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry (MS) and tandem mass spectrometry (MS/MS). Mass resolution was documented to be over 800,000 in full-scan MS mode and over 1,000,000 for an MS/MS product ion produced by collision-induced dissociation of the protonated analyte. Mass measurement accuracy below 1 ppm was obtained for all DART-generated ions that belonged to the test compound in the mass spectra acquired using only external mass calibration. This high mass measurement accuracy, achievable at present only through FTMS, was required for unequivocal identification of the corresponding molecular formulae. PMID:26784186

  3. Direct Analysis in Real Time (DART) of an Organothiophosphate at Ultrahigh Resolution by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry and Tandem Mass Spectrometry.

    PubMed

    Prokai, Laszlo; Stevens, Stanley M

    2016-01-01

    Direct analysis in real time (DART) is a recently developed ambient ionization technique for mass spectrometry to enable rapid and sensitive analyses with little or no sample preparation. After swab-based field sampling, the organothiophosphate malathion was analyzed using DART-Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry (MS) and tandem mass spectrometry (MS/MS). Mass resolution was documented to be over 800,000 in full-scan MS mode and over 1,000,000 for an MS/MS product ion produced by collision-induced dissociation of the protonated analyte. Mass measurement accuracy below 1 ppm was obtained for all DART-generated ions that belonged to the test compound in the mass spectra acquired using only external mass calibration. This high mass measurement accuracy, achievable at present only through FTMS, was required for unequivocal identification of the corresponding molecular formulae. PMID:26784186

  4. Imaging Fourier Transform Spectrometer

    SciTech Connect

    Bennett, C.L.; Carter, M.R.; Fields, D.J.; Hernandez, J.

    1993-04-14

    The operating principles of an Imaging Fourier Transform Spectrometer (IFTS) are discussed. The advantages and disadvantages of such instruments with respect to alternative imaging spectrometers are discussed. The primary advantages of the IFTS are the capacity to acquire more than an order of magnitude more spectral channels than alternative systems with more than an order of magnitude greater etendue than for alternative systems. The primary disadvantage of IFTS, or FTS in general, is the sensitivity to temporal fluctuations, either random or periodic. Data from the IRIFTS (ir IFTS) prototype instrument, sensitive in the infrared, are presented having a spectral sensitivity of 0.01 absorbance units, a spectral resolution of 6 cm{sup {minus}1} over the range 0 to 7899 cm{sup {minus}1}, and a spatial resolution of 2.5 mr.

  5. Fourier Transform Spectrometer System

    NASA Technical Reports Server (NTRS)

    Campbell, Joel F. (Inventor)

    2014-01-01

    A Fourier transform spectrometer (FTS) data acquisition system includes an FTS spectrometer that receives a spectral signal and a laser signal. The system further includes a wideband detector, which is in communication with the FTS spectrometer and receives the spectral signal and laser signal from the FTS spectrometer. The wideband detector produces a composite signal comprising the laser signal and the spectral signal. The system further comprises a converter in communication with the wideband detector to receive and digitize the composite signal. The system further includes a signal processing unit that receives the composite signal from the converter. The signal processing unit further filters the laser signal and the spectral signal from the composite signal and demodulates the laser signal, to produce velocity corrected spectral data.

  6. Rainbow Fourier Transform

    NASA Technical Reports Server (NTRS)

    Alexandrov, Mikhail D.; Cairns, Brian; Mishchenko, Michael I.

    2012-01-01

    We present a novel technique for remote sensing of cloud droplet size distributions. Polarized reflectances in the scattering angle range between 135deg and 165deg exhibit a sharply defined rainbow structure, the shape of which is determined mostly by single scattering properties of cloud particles, and therefore, can be modeled using the Mie theory. Fitting the observed rainbow with such a model (computed for a parameterized family of particle size distributions) has been used for cloud droplet size retrievals. We discovered that the relationship between the rainbow structures and the corresponding particle size distributions is deeper than it had been commonly understood. In fact, the Mie theory-derived polarized reflectance as a function of reduced scattering angle (in the rainbow angular range) and the (monodisperse) particle radius appears to be a proxy to a kernel of an integral transform (similar to the sine Fourier transform on the positive semi-axis). This approach, called the rainbow Fourier transform (RFT), allows us to accurately retrieve the shape of the droplet size distribution by the application of the corresponding inverse transform to the observed polarized rainbow. While the basis functions of the proxy-transform are not exactly orthogonal in the finite angular range, this procedure needs to be complemented by a simple regression technique, which removes the retrieval artifacts. This non-parametric approach does not require any a priori knowledge of the droplet size distribution functional shape and is computationally fast (no look-up tables, no fitting, computations are the same as for the forward modeling).

  7. Isotope pattern evaluation for the reduction of elemental compositions assigned to high-resolution mass spectral data from electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Stoll, Norbert; Schmidt, Enrico; Thurow, Kerstin

    2006-12-01

    The number of possible chemical formulae assigned to an accurate determined mass was significantly reduced by comparing spectral and theoretical isotope patterns based on mass measurement obtained with an ultrahigh-resolution electrospray ionization Fourier transform ion cyclotron resonance mass spectrometer (ESI-FTICR-MS) at high field intensity (7 T). Reduction is performed by rating congruency between experimental and theoretical pattern intensity and mass, and filtering out compositions with insufficient user-definable results. The methods used for isotope pattern simulation, peak searching, and comparison will be briefly described and evaluated on molecule ion signals of 25 compounds (300-1000 Da) applying a mass accuracy of +/-5 ppm, a set of eight elements with constant constraints (C0-200H0-1000N0-15O0-15S0-2Cl0-2Br0-2Ru0-1), natural isotope abundances and experimental resolution (full width at half maximum).

  8. Gas Chromatography/Atmospheric Pressure Chemical Ionization-Fourier Transform Ion Cyclotron Resonance Mass Spectrometry of Pyrolysis Oil from German Brown Coal

    PubMed Central

    Zuber, Jan; Kroll, Marius M.; Rathsack, Philipp; Otto, Matthias

    2016-01-01

    Pyrolysis oil from the slow pyrolysis of German brown coal from Schöningen, obtained at a temperature of 500°C, was separated and analyzed using hyphenation of gas chromatography with an atmospheric pressure chemical ionization source operated in negative ion mode and Fourier transform ion cyclotron resonance mass spectrometry (GC-APCI-FT-ICR-MS). Development of this ultrahigh-resolving analysis method is described, that is, optimization of specific GC and APCI parameters and performed data processing. The advantages of GC-APCI-FT-ICR-MS hyphenation, for example, soft ionization, ultrahigh-resolving detection, and most important isomer separation, were demonstrated for the sample liquid. For instance, it was possible to separate and identify nine different propylphenol, ethylmethylphenol, and trimethylphenol isomers. Furthermore, homologous series of different acids, for example, alkyl and alkylene carboxylic acids, were verified, as well as homologous series of alkyl phenols, alkyl dihydroxy benzenes, and alkoxy alkyl phenols. PMID:27066076

  9. Gas Chromatography/Atmospheric Pressure Chemical Ionization-Fourier Transform Ion Cyclotron Resonance Mass Spectrometry of Pyrolysis Oil from German Brown Coal.

    PubMed

    Zuber, Jan; Kroll, Marius M; Rathsack, Philipp; Otto, Matthias

    2016-01-01

    Pyrolysis oil from the slow pyrolysis of German brown coal from Schöningen, obtained at a temperature of 500°C, was separated and analyzed using hyphenation of gas chromatography with an atmospheric pressure chemical ionization source operated in negative ion mode and Fourier transform ion cyclotron resonance mass spectrometry (GC-APCI-FT-ICR-MS). Development of this ultrahigh-resolving analysis method is described, that is, optimization of specific GC and APCI parameters and performed data processing. The advantages of GC-APCI-FT-ICR-MS hyphenation, for example, soft ionization, ultrahigh-resolving detection, and most important isomer separation, were demonstrated for the sample liquid. For instance, it was possible to separate and identify nine different propylphenol, ethylmethylphenol, and trimethylphenol isomers. Furthermore, homologous series of different acids, for example, alkyl and alkylene carboxylic acids, were verified, as well as homologous series of alkyl phenols, alkyl dihydroxy benzenes, and alkoxy alkyl phenols. PMID:27066076

  10. Advanced stored waveform inverse Fourier transform technique for a matrix-assisted laser desorption/ionization quadrupole ion trap mass spectrometer.

    PubMed

    Doroshenko, V M; Cotter, R J

    1996-01-01

    The stored waveform inverse Fourier transform (SWIFT) technique is used for broadband excitation of ions in an ion-trap mass spectrometer to perform mass-selective accumulation, isolation, and fragmentation of peptide ions formed by matrix-assisted laser desorption/ionization. Unit mass resolution is achieved for isolation of ions in the range of m/z up to 1300 using a two-step isolation technique with stretched-in-time narrow band SWIFT pulses at the second stage. The effect of 'stretched-in-time' waveforms is similar to that observed previously for mass-scan-rate reduction. The asymmetry phenomenon resulting from the stretched ion-trap electrode geometry is observed during application of normal and time-reversed waveforms and is similar to the asymmetry effects observed for forward and reverse mass scans in the resonance ejection mode. Mass-selective accumulation of ions from multiple laser shots was accomplished using a method described earlier that involves increasing the trapping voltage during ion introduction for more efficient trapping of ions.

  11. Chemistry of (and on) transition metal clusters: a Fourier transform ion cyclotron resonance study of the reaction of niobium cluster cations with nitric oxide.

    PubMed

    Harding, Daniel J; Oliver, Thomas A A; Walsh, Tiffany R; Drewello, Thomas; Woodruff, D Phil; Derrick, Peter J; Mackenzie, Stuart R

    2009-01-01

    The reactions of niobium cluster cations, Nb(+)(n) (n = 2-19), with nitric oxide have been investigated using Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR). The overall reaction rate constants are found to be in reasonable agreement with collision rates calculated using the surface charge capture model. The dominant reaction for small clusters (n <9) involves reaction-induced fragmentation resulting in the loss of either NbO or NbN. By contrast, the main reaction observed for the larger clusters (n> 11) is sequential NO chemisorption. Clusters n = 9, 10 exhibit both extremes of behaviour and are the only clusters upon which there is evidence of NO decomposition with N(2) loss observed whenever multiple NO molecules are co-adsorbed. The rate constants for each process have been determined as a function of cluster size.

  12. Targeted and non-targeted boron complex formation followed by electrospray Fourier transform ion cyclotron mass spectrometry: a novel approach for identifying boron esters with natural organic matter.

    PubMed

    Gaspar, Andras; Lucio, Marianna; Harir, Mourad; Schmitt-Kopplin, Philippe

    2011-01-01

    The formation of boron esters was investigated in peat-soluble humified materials with a detailed molecular-level description of boron-organic interactions. Thousands of individually baseline separated signals were obtained from the analysis of natural organic matter of peat samples, using Fourier transform ion cyclotron resonance mass spectrometry. This technique offers unsurpassed isotope-specific mass resolution that can lead to precise molecular formula assignments by means of mathematical data analysis and visualisation techniques, such as mass defect (Kendrick) or elemental ratio (van Krevelen) plots. The analysis of potential boron binding structures within the sample of natural organic matter was described based on prior results. Herein, we describe an algorithm that can be used to effectively distinguish and filter complexes through data obtained from boron-enriched systems with highly intricate mass spectra, such as natural organic matter. PMID:21719921

  13. Combined Fourier-transform infrared imaging and desorption electrospray-ionization linear ion-trap mass spectrometry for analysis of counterfeit antimalarial tablets.

    PubMed

    Ricci, Camilla; Nyadong, Leonard; Fernandez, Facundo M; Newton, Paul N; Kazarian, Sergei G

    2007-01-01

    This paper reports use of a combination of Fourier-transform infrared (FTIR) spectroscopic imaging and desorption electrospray ionization linear ion-trap mass spectrometry (DESI MS) for characterization of counterfeit pharmaceutical tablets. The counterfeit artesunate antimalarial tablets were analyzed by both techniques. The results obtained revealed the ability of FTIR imaging in non-destructive micro-attenuated total reflection (ATR) mode to detect the distribution of all components in the tablet, the identities of which were confirmed by DESI MS. Chemical images of the tablets were obtained with high spatial resolution. The FTIR spectroscopic imaging method affords inherent chemical specificity with rapid acquisition of data. DESI MS enables high-sensitivity detection of trace organic compounds. Combination of these two orthogonal surface-characterization methods has great potential for detection and analysis of counterfeit tablets in the open air and without sample preparation.

  14. Comparison of indirect and direct approaches using ion-trap and Fourier transform ion cyclotron resonance mass spectrometry for exploring viperid venom proteomes.

    PubMed

    Fox, Jay W; Ma, Li; Nelson, Kristina; Sherman, Nicholas E; Serrano, Solange M T

    2006-05-01

    In a sense, the field of snake venom proteomics has been under investigation since the very earliest biochemical studies where it was soon recognized that venoms are comprised of complex mixtures of bioactive molecules, most of which are proteins. Only with the re-emergence of 2D polyacrylamide gel electrophoresis (2D PAGE) and the recent developments in mass spectrometry for the identification/characterization of proteins coupled with venom gland transcriptomes has the field of snake venom proteomics began to flourish and provide exciting insights into the protein composition of venoms and subsequently their pathological activities. In this manuscript we will briefly discuss the state of snake venom proteomics followed by the presentation of several straightforward experiments designed to explore approaches to investigating venom proteomics. The first set of experiments used 1D gel electrophoresis (1D PAGE) of Crotalus atrox venom followed by slice-by-slice analysis of the proteins using liquid chromatography/mass spectrometry/mass spectrometry (LC/MS/MS). In the second set of experiments, C. atrox and Bothrops jararaca venoms were subjected to in-solution digestion followed by Fourier transform ion cyclotron resonance (FTICR) LC/MS/MS. The peptide ion-maps of these venoms were compared along with the proteins identified. In addition, the results were compared to the results observed from the 1D PAGE approach. From these studies it is clear that sample de-complexation/fractionation before mass spectrometry is still the best approach for maximum proteome coverage. Furthermore, comparison of venom proteomes based on tryptic peptide identities between the proteomes is not particularly effective since there does not appear to be a sufficient number of such identical peptides, derived from related proteins, present in venoms. Finally, as has previously been recognized without either better databases of venom protein sequences or facile and rapid de novo sequencing

  15. Multiple fractional Fourier transform holography

    NASA Astrophysics Data System (ADS)

    Zeng, Yangsu; Zhang, Yixiao; Gao, Feng; Gao, Fuhua; Huang, Xiaoyang; Guo, Yongkang

    2002-04-01

    In this paper, we introduce the recording and reconstruction theories of the multiple fractional Fourier transform hologram (M-FRTH). We fabricated a multiple fractional Fourier transform hologram, and obtained satisfying reconstruction results. The experimental result shows that the M-FRTH has a high anti-counterfeiting capacity and can be used in the fabrication of the trademark, ID, and the notes.

  16. UV laser ablation of GdCa4O(BO3)3 (GdCOB) investigated by Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Chéty-Gimondo, Rachel; Aubriet, Frédéric; Millon, Eric; Muller, J-F

    2004-01-01

    The ions generated by laser ablation (LA) of calcium and gadolinium oxoborate GdCa4O(BO3)3 (GdCOB) were investigated by Fourier transform ion cyclotron resonance mass spectrometry (FTICRMS), a powerful tool for the characterization of ionic species produced by laser interaction with solid material. In order to better understand the matter transfer and the mechanism of thin film growth by pulsed-laser deposition (PLD), cationic and anionic clusters generated by UV laser ablation of GdCOB bulk material were studied. Laser ablation of GdCOB leads to the formation of various cluster ions which result from association of CaO, BO and B2O3 building blocks (BB) with different charge carriers (CC): H+, BO+, GdO+ in positive ion mode, and BO2-, OK-, OH-, Cl-, WO3- in negative ion mode. LA-FTICRMS investigations allow us to assign a valence state to each metallic atom included in each BB. A +II chemical state may be associated with calcium and +II and +III ones to boron. UV laser ablation of GdCOB therefore induces reduction processes of boron species in the gas phase. The oxygen reactive atmosphere used during PLD experiments allows the growth of stoichiometric thin films by fixation of oxygen on the ablated species.

  17. Study of cluster anions generated by laser ablation of titanium oxides: a high resolution approach based on Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Barthen, Nicolas; Millon, Eric; Aubriet, Frédéric

    2011-03-01

    Laser ablation of titanium oxides at 355 nm and ion-molecule reactions between [(TiO(2))(x)](-•) cluster anions and H(2)O or O(2) were investigated by Fourier transform ion cyclotron resonance mass spectrometry (FTICR MS) with an external ion source. The detected anions correspond to [(TiO(2))(x)(H(2)O)(y)OH](-) and [(TiO(2))(x)(H(2)O)(y)O(2)](-•) oxy-hydroxide species with x=1 to 25 and y=1, 2, or 3 and were formed by a two step process: (1) laser ablation, which leads to the formation of [(TiO(2))(x)](-•) cluster anions as was previously reported, and (2) ion-molecule reactions during ion storage. Reactions of some [(TiO(2))(x)](-•) cluster anions with water and dioxygen conducted in the FTICR cell confirm this assessment. Tandem mass spectrometry experiments were also performed in sustained off-resonance irradiation collision-induced dissociation (SORI-CID) mode. Three fragmentation pathways were observed: (1) elimination of water molecules, (2) O(2) loss for radical anions, and (3) fission of the cluster. Density functional theory (DFT) calculations were performed to explain the experimental data.

  18. Reactions of metal ions and their clusters in the gas phase using laser ionization: Fourier transform mass spectrometry

    SciTech Connect

    Freiser, B.S.

    1992-11-01

    This report focuses on three areas we have made substantial new progress in over the past several months: (1) Infrared multiphoton photoinduced ion molecule reactions; (2) The use of SF[sub 6] to detect excited state metal ion behavior; and (3) Cluster ion chemistry.

  19. Instrumentation and method for ultrahigh resolution field desorption ionization fourier transform ion cyclotron resonance mass spectrometry of nonpolar species.

    PubMed

    Schaub, Tanner M; Hendrickson, Christopher L; Quinn, John P; Rodgers, Ryan P; Marshall, Alan G

    2005-03-01

    We describe the construction and application of a 9.4-T FT-ICR mass spectrometer interfaced to a commercial field desorption ion source for high-resolution, high-mass accuracy measurements of nonpolar species. The FT-ICR MS instrument includes a liquid injection field desorption ionization source, octopole ion guides, external octopole ion trap capable of an axial potential gradient for ion ejection, capacitively coupled open cylindrical ion trap, and pulsed gas valve for ion cooling. Model compound responses with regard to various source and instrument conditions provide a basis for interpretation of broadband mass spectra of complex mixtures. As an example, we demonstrate broadband speciation of a Gulf Coast crude oil, with respect to numerous heteroatomic classes, compound types (rings plus double bonds), and carbon number distributions.

  20. Beyond Naphthenic Acids: Environmental Screening of Water from Natural Sources and the Athabasca Oil Sands Industry Using Atmospheric Pressure Photoionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry.

    PubMed

    Barrow, Mark P; Peru, Kerry M; Fahlman, Brian; Hewitt, L Mark; Frank, Richard A; Headley, John V

    2015-09-01

    There is a growing need for environmental screening of natural waters in the Athabasca region of Alberta, Canada, particularly in the differentiation between anthropogenic and naturally-derived organic compounds associated with weathered bitumen deposits. Previous research has focused primarily upon characterization of naphthenic acids in water samples by negative-ion electrospray ionization methods. Atmospheric pressure photoionization is a much less widely used ionization method, but one that affords the possibility of observing low polarity compounds that cannot be readily observed by electrospray ionization. This study describes the first usage of atmospheric pressure photoionization Fourier transform ion cyclotron resonance mass spectrometry (in both positive-ion and negative-ion modes) to characterize and compare extracts of oil sands process water, river water, and groundwater samples from areas associated with oil sands mining activities. When comparing mass spectra previously obtained by electrospray ionization and data acquired by atmospheric pressure photoionization, there can be a doubling of the number of components detected. In addition to polar compounds that have previously been observed, low-polarity, sulfur-containing compounds and hydrocarbons that do not incorporate a heteroatom were detected. These latter components, which are not amenable to electrospray ionization, have potential for screening efforts within monitoring programs of the oil sands.

  1. Beyond Naphthenic Acids: Environmental Screening of Water from Natural Sources and the Athabasca Oil Sands Industry Using Atmospheric Pressure Photoionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry.

    PubMed

    Barrow, Mark P; Peru, Kerry M; Fahlman, Brian; Hewitt, L Mark; Frank, Richard A; Headley, John V

    2015-09-01

    There is a growing need for environmental screening of natural waters in the Athabasca region of Alberta, Canada, particularly in the differentiation between anthropogenic and naturally-derived organic compounds associated with weathered bitumen deposits. Previous research has focused primarily upon characterization of naphthenic acids in water samples by negative-ion electrospray ionization methods. Atmospheric pressure photoionization is a much less widely used ionization method, but one that affords the possibility of observing low polarity compounds that cannot be readily observed by electrospray ionization. This study describes the first usage of atmospheric pressure photoionization Fourier transform ion cyclotron resonance mass spectrometry (in both positive-ion and negative-ion modes) to characterize and compare extracts of oil sands process water, river water, and groundwater samples from areas associated with oil sands mining activities. When comparing mass spectra previously obtained by electrospray ionization and data acquired by atmospheric pressure photoionization, there can be a doubling of the number of components detected. In addition to polar compounds that have previously been observed, low-polarity, sulfur-containing compounds and hydrocarbons that do not incorporate a heteroatom were detected. These latter components, which are not amenable to electrospray ionization, have potential for screening efforts within monitoring programs of the oil sands. PMID:26115966

  2. Structural characterization of arginine-vasopressin and lysine-vasopressin by Fourier- transform ion cyclotron resonance mass spectrometry and infrared multiphoton dissociation.

    PubMed

    Bianco, Giuliana; Battista, Fabio; Buchicchio, Alessandro; Amarena, Concetta G; Schmitt-Kopplin, Philippe; Guerrieri, Antonio

    2015-01-01

    Arginine-vasopressin (AVP) and lysine-vasopressin (LVP) were analyzed by reversed-phase liquid chromatography/mass spectrometry (LC-MS) using Fourier-transform ion cyclotron resonance (FT-ICR) mass spectrometry (MS) electrospray ionization (ESI) in the positive ion mode. LVP and AVP exhibited the protonated adduct [M+H](+) as the predominant ion at m/z 1056.43965 and at m/z 1084.44561, respectively. Infrared multiphoton dissociation (IRMPD), using a CO(2) laser source at a wavelength of 10.6 μm, was applied to protonated vasopressin molecules. The IRMPD mass spectra presented abundant mass fragments essential for a complete structural information. Several fragment ions, shared between two target molecules, are discussed in detail. Some previously unpublished fragments were identified unambiguously utilizing the high resolution and accurate mass information provided by the FT-ICR mass spectrometer. The opening of the disulfide loop and the cleavage of the peptide bonds within the ring were observed even under low-energy fragmentation conditions. Coupling the high-performance FT-ICR mass spectrometer with IRMPD as a contemporary fragmentation technique proved to be very promising for the structural characterization of vasopressin.

  3. Comparing Laser Desorption Ionization and Atmospheric Pressure Photoionization Coupled to Fourier Transform Ion Cyclotron Resonance Mass Spectrometry To Characterize Shale Oils at the Molecular Level

    USGS Publications Warehouse

    Cho, Yunjo; Jin, Jang Mi; Witt, Matthias; Birdwell, Justin E.; Na, Jeong-Geol; Roh, Nam-Sun; Kim, Sunghwan

    2013-01-01

    Laser desorption ionization (LDI) coupled to Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) was used to analyze shale oils. Previous work showed that LDI is a sensitive ionization technique for assessing aromatic nitrogen compounds, and oils generated from Green River Formation oil shales are well-documented as being rich in nitrogen. The data presented here demonstrate that LDI is effective in ionizing high-double-bond-equivalent (DBE) compounds and, therefore, is a suitable method for characterizing compounds with condensed structures. Additionally, LDI generates radical cations and protonated ions concurrently, the distribution of which depends upon the molecular structures and elemental compositions, and the basicity of compounds is closely related to the generation of protonated ions. This study demonstrates that LDI FT-ICR MS is an effective ionization technique for use in the study of shale oils at the molecular level. To the best of our knowledge, this is the first time that LDI FT-ICR MS has been applied to shale oils.

  4. Attomole biomolecule mass analysis by matrix-assisted laser desorption/ionization Fourier transform ion cyclotron resonance.

    PubMed

    Solouki, T; Marto, J A; White, F M; Guan, S; Marshall, A G

    1995-11-15

    Significantly improved sensitivity for analysis of biomolecules by MALDI FT-ICR mass spectrometry is achieved by (i) microscope-monitored sample deposition onto a small indentation on the probe tip and (ii) multiple remeasurement of ions from a single laser shot. A simple modification to the solids probe tip allows for microdeposition of a few amols of analyte onto small indentation spots previously aligned with the laser beam. Ion multiple remeasurement of the same ion packet enhances the signal-to-noise ratio and thus extends the achievable FT-ICR MS detection limit. We demonstrate that FT-ICR can be used to detect parent and structurally significant fragment ions of peptides and phospholipids at low amol amounts. Positive ion mass spectra for approximately 90 amol of a mixture of angiotensin II and bradykinin, approximately 40 amol of dipalmitoylglycerophosphatidylcholine, and approximately 8 amol of substance P constitute the lowest reported detection limits to date for FT-ICR mass analysis of MALDI-generated ions.

  5. Electrospray ionization Fourier transform ion cyclotron resonance mass spectrometric and semi-empirical calculations study of five isoflavone aglycones.

    PubMed

    Madeira, Paulo J Amorim; Borges, Carlos M; Florêncio, M Helena

    2010-12-15

    Five isoflavones, daidzein, genistein, formononetin, prunetin and biochanin A, known for their biological properties, are investigated by electrospray ionization mass spectrometry in the positive ion mode. The most probable protonation sites are determined taking into account semi-empirical calculations using the PM6 Hamiltonian. Fragmentation mechanisms are proposed based on accurate mass measurements, MS(3) experiments and supported by the semi-empirical calculations. Some of the fragmentation pathways were found to be dependent on the substitution pattern of the B-ring and the ions afforded by these fragmentations can be considered as diagnostic. It was possible to distinguish between prunetin and biochanin A, two isobaric isoflavone aglycones included in this study. Furthermore, a comparison of the fragmentation patterns of genistein and biochanin A, two isoflavones, with those of their flavone counterparts, apigenin and acacetin, enabled us to identify some key ions mainly due to structural features, allowing distinction to be made between these two classes of compounds.

  6. Reactions of metal ions and their clusters in the gas phase using laser ionization--Fourier transform mass spectrometry

    SciTech Connect

    Freiser, B.S.

    1990-09-01

    Carbon clusters of the form C{sub N}{sup {minus}} are observed at least out to N = 30 confirming that cluster formation is occurring in the high pressure waiting room'' of the supersonic cluster source. This can be stated unequivocally, since only up to N = 13 is observed by direct laser desorption of a carbon target in the absence of supersonic expansion. Currently underway is a systematic investigation of a wide variety of M{sup +}-C{sub n}H{sub 2n} species with n = 2--10 and M = first and second row transition metal ions. In addition we will shortly apply this methodology to doubly charged ions and metal cluster ions. All indications are that this area will be highly productive.

  7. Radical Cation/Radical Reactions: A Fourier Transform Ion Cyclotron Resonance Study of Allyl Radical Reacting with Aromatic Radical Cations

    PubMed Central

    Russell, Amber L.; Rohrs, Henry W.; Read, David; Giblin, Daryl E.; Gaspar, Peter P.; Gross, Michael L.

    2010-01-01

    A method for the study of reactions of open-shell neutrals (radicals) and radical cations is described. Pyrolysis (25–1500 °C) of thermally labile compounds, such as, 1,5-hexadiene via a Chen nozzle yields a seeded beam of reactive species in helium. The pyrolysis products are then analyzed by electron ionization (EI) or reacted with stored ions. Electron ionization of the pyrolysis products of 1,5-hexadiene shows that both the allyl radical and allene are generated. Reactions of benzene radical cations and the pyrolysis products of 1,5-hexadiene result in carbon-carbon bond formation. Those reactions of allyl radical with the benzene radical cation yield the C7H7+ ion of m/z 91, permitting an unusual entry into arenium ions. The reaction of allene with benzene radical cation in contrast yields C9H10+. and C9H9+. PMID:20401179

  8. Fragmentation reactions of labeled and untabeled Rhodamine B in a high-resolution Fourier transform ion cyclotron resonance mass spectrometer.

    PubMed

    Clemen, Martin; Gernert, Claus; Peters, Jonathan; Grotemeyer, Jürgen

    2013-01-01

    The fragmentation reactions of Rhodamine B have been investigated by the use of electrospray ionization mass spectra in a high mass resolving ion cyclotron resonance mass spectrometer. Using high resolution, it could be shown that the loss of 44 mass units from the molecular ion is due to propane; the measured masses were inconsistent with loss of carbon dioxide. These conclusions are supported using deuterium-labeled Rhodamine B. This sample again only shows the loss of fully-deuterated propane verifying the high-resolution data. These findings illustrate very clearly that the conclusions based solely on low resolution spectra were false. The general implication on fragmentations of aromatic acids is discussed.

  9. A signal filtering method for improved quantification and noise discrimination in fourier transform ion cyclotron resonance mass spectrometry-based metabolomics data.

    PubMed

    Payne, Tristan G; Southam, Andrew D; Arvanitis, Theodoros N; Viant, Mark R

    2009-06-01

    Direct-infusion electrospray-ionization Fourier transform ion cyclotron resonance mass spectrometry (DI ESI FT-ICR MS) is increasingly being utilized in metabolomics, including the high sensitivity selected ion monitoring (SIM)-stitching approach. Accurate signal quantification and the discrimination of real signals from noise remain major challenges for this approach, with both adversely affected by factors including ion suppression during electrospray, ion-ion interactions in the detector cell, and thermally-induced white noise. This is particularly problematic for complex mixture analysis where hundreds of metabolites are present near the noise level. Here we address relative signal quantification and noise discrimination issues in SIM-stitched DI ESI FT-ICR MS-based metabolomics. Using liver tissue, we first optimized the number of scans (n) acquired per SIM window to address the balance between quantification accuracy versus acquisition time (and thus sample throughput); a minimum of n = 5 is recommended. Secondly, we characterized and computationally-corrected an effect whereby an ion's intensity is dependent upon its location within a SIM window, exhibiting a 3-fold higher intensity at the high m/z end. This resulted in significantly improved quantification accuracy. Finally, we thoroughly characterized a three-stage filter to discriminate noise from real signals, which comprised a signal-to-noise-ratio (SNR) hard threshold, then a "replicate" filter (retaining only peaks in r-out-of-3 replicate analyses), and then a "sample" filter (retaining only peaks in >s% of biological samples). We document the benefits of three-stage filtering versus one- and two-stage filters, and show the importance of selecting filter parameters that balance the confidence that a signal is real versus the total number of peaks detected.

  10. Combined infrared multiphoton dissociation and electron capture dissociation with a hollow electron beam in Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Tsybin, Youri O; Witt, Matthias; Baykut, Gökhan; Kjeldsen, Frank; Håkansson, Per

    2003-01-01

    An electron injection system based on an indirectly heated ring-shaped dispenser cathode has been developed and installed in a 7 Tesla Fourier transform ion cyclotron resonance (FTICR) mass spectrometer. This new hardware design allows high-rate electron capture dissociation (ECD) to be carried out by a hollow electron beam coaxial with the ion cyclotron resonance (ICR) trap. Infrared multiphoton dissociation (IRMPD) can also be performed with an on-axis IR-laser beam passing through a hole at the centre of the dispenser cathode. Electron and photon irradiation times of the order of 100 ms are required for efficient ECD and IRMPD, respectively. As ECD and IRMPD generate fragments of different types (mostly c, z and b, y, respectively), complementary structural information that improves the characterization of peptides and proteins by FTICR mass spectrometry can be obtained. The developed technique enables the consecutive or simultaneous use of the ECD and IRMPD methods within a single FTICR experimental sequence and on the same ensemble of trapped ions in multistage tandem (MS/MS/MS or MS(n)) mass spectrometry. Flexible changing between ECD and IRMPD should present advantages for the analysis of protein digests separated by liquid chromatography prior to FTICRMS. Furthermore, ion activation by either electron or laser irradiation prior to, as well as after, dissociation by IRMPD or ECD increases the efficiency of ion fragmentation, including the w-type fragment ion formation, and improves sequencing of peptides with multiple disulfide bridges. The developed instrumental configuration is essential for combined ECD and IRMPD on FTICR mass spectrometers with limited access into the ICR trap. PMID:12872281

  11. New Vanadium Compounds in Venezuela Heavy Crude Oil Detected by Positive-ion Electrospray Ionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Zhao, Xu; Shi, Quan; Gray, Murray R.; Xu, Chunming

    2014-06-01

    Metalloporphyrins are ubiquitous in nature, particularly iron porphyrins (hemes) and magnesium dihydroporphyrins or chlorophylls. Oxovanadium (IV) complexes of alkyl porphyrins are widely distributed in petroleum, oil shales and maturing sedimentary bitumen. Here we identify new vanadium compounds in Venezuela Orinoco heavy crude oil detected by Fourier transform-ion cyclotron resonance mass spectrometry (FT-ICR MS). These compounds likely have the main structure of porphyrin, with the addition of more aromatic rings, thiophene and amino functional groups, corresponding to molecular series of CnH2n-40N4V1O1 (36 <= n <= 58),CnH2n-42N4V1O1 (37 <= n <= 57),CnH2n-44N4V1O1 (38 <= n <= 59),CnH2n-46N4V1O1 (43 <= n <= 54),CnH2n-48N4V1O1 (45 <= n <= 55),CnH2n-38N4V1S1O1 (36 <= n <= 41),CnH2n-40N4V1S1O1 (35 <= n <= 51),CnH2n-42N4V1S1O1 (36 <= n <= 54),CnH2n-44N4V1S1O1 (41 <= n <= 55),CnH2n-46N4V1S1O1 (39 <= n <= 55),CnH2n-27N5V1O1 (29 <= n <= 40),CnH2n-29N5V1O1 (34 <= n <= 42),CnH2n-33N5V1O1 (31 <= n <= 38),CnH2n-35N5V1O1 (32 <= n <= 41),CnH2n-27N5V1O2 (32 <= n <= 41) and CnH2n-29N5V1O2 (33 <= n <= 42). These findings are significant for the understanding of the existing form of vanadium species in nature, and are helpful for enhancing the amount of information on palaeoenvironments and improving the level of applied basic theory for the processing technologies of heavy oils.

  12. New vanadium compounds in Venezuela heavy crude oil detected by positive-ion electrospray ionization fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Zhao, Xu; Shi, Quan; Gray, Murray R; Xu, Chunming

    2014-06-20

    Metalloporphyrins are ubiquitous in nature, particularly iron porphyrins (hemes) and magnesium dihydroporphyrins or chlorophylls. Oxovanadium (IV) complexes of alkyl porphyrins are widely distributed in petroleum, oil shales and maturing sedimentary bitumen. Here we identify new vanadium compounds in Venezuela Orinoco heavy crude oil detected by Fourier transform-ion cyclotron resonance mass spectrometry (FT-ICR MS). These compounds likely have the main structure of porphyrin, with the addition of more aromatic rings, thiophene and amino functional groups, corresponding to molecular series of C(n)H(2n-40)N(4)V(1)O(1) (36 ≤ n ≤ 58),C(n)H(2n-42)N(4)V(1)O(1) (37 ≤ n ≤ 57),C(n)H(2n-44)N(4)V(1)O(1) (38 ≤ n ≤ 59),C(n)H(2n-46)N(4)V(1)O(1) (43 ≤ n ≤ 54),C(n)H(2n-48)N(4)V(1)O(1) (45 ≤ n ≤ 55),C(n)H(2n-38)N(4)V(1)S(1)O(1) (36 ≤ n ≤ 41),C(n)H(2n-40)N(4)V(1)S(1)O(1) (35 ≤ n ≤ 51),C(n)H(2n-42)N(4)V(1)S(1)O(1) (36 ≤ n ≤ 54),C(n)H(2n-44)N(4)V(1)S(1)O(1) (41 ≤ n ≤ 55),C(n)H(2n-46)N(4)V(1)S(1)O(1) (39 ≤ n ≤ 55),C(n)H(2n-27)N(5)V(1)O(1) (29 ≤ n ≤ 40),C(n)H(2n-29)N(5)V(1)O(1) (34 ≤ n ≤ 42),C(n)H(2n-33)N(5)V(1)O(1) (31 ≤ n ≤ 38),C(n)H(2n-35)N(5)V(1)O(1) (32 ≤ n ≤ 41),C(n)H(2n-27)N(5)V(1)O(2) (32 ≤ n ≤ 41) and C(n)H(2n-29)N(5)V(1)O(2) (33 ≤ n ≤ 42). These findings are significant for the understanding of the existing form of vanadium species in nature, and are helpful for enhancing the amount of information on palaeoenvironments and improving the level of applied basic theory for the processing technologies of heavy oils.

  13. New Vanadium Compounds in Venezuela Heavy Crude Oil Detected by Positive-ion Electrospray Ionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

    PubMed Central

    Zhao, Xu; Shi, Quan; Gray, Murray R.; Xu, Chunming

    2014-01-01

    Metalloporphyrins are ubiquitous in nature, particularly iron porphyrins (hemes) and magnesium dihydroporphyrins or chlorophylls. Oxovanadium (IV) complexes of alkyl porphyrins are widely distributed in petroleum, oil shales and maturing sedimentary bitumen. Here we identify new vanadium compounds in Venezuela Orinoco heavy crude oil detected by Fourier transform-ion cyclotron resonance mass spectrometry (FT-ICR MS). These compounds likely have the main structure of porphyrin, with the addition of more aromatic rings, thiophene and amino functional groups, corresponding to molecular series of CnH2n-40N4V1O1 (36 ≤ n ≤ 58),CnH2n-42N4V1O1 (37 ≤ n ≤ 57),CnH2n-44N4V1O1 (38 ≤ n ≤ 59),CnH2n-46N4V1O1 (43 ≤ n ≤ 54),CnH2n-48N4V1O1 (45 ≤ n ≤ 55),CnH2n-38N4V1S1O1 (36 ≤ n ≤ 41),CnH2n-40N4V1S1O1 (35 ≤ n ≤ 51),CnH2n-42N4V1S1O1 (36 ≤ n ≤ 54),CnH2n-44N4V1S1O1 (41 ≤ n ≤ 55),CnH2n-46N4V1S1O1 (39 ≤ n ≤ 55),CnH2n-27N5V1O1 (29 ≤ n ≤ 40),CnH2n-29N5V1O1 (34 ≤ n ≤ 42),CnH2n-33N5V1O1 (31 ≤ n ≤ 38),CnH2n-35N5V1O1 (32 ≤ n ≤ 41),CnH2n-27N5V1O2 (32 ≤ n ≤ 41) and CnH2n-29N5V1O2 (33 ≤ n ≤ 42). These findings are significant for the understanding of the existing form of vanadium species in nature, and are helpful for enhancing the amount of information on palaeoenvironments and improving the level of applied basic theory for the processing technologies of heavy oils. PMID:24948028

  14. The coupling of direct analysis in real time ionization to Fourier transform ion cyclotron resonance mass spectrometry for ultrahigh-resolution mass analysis.

    PubMed

    Rummel, Julia L; McKenna, Amy M; Marshall, Alan G; Eyler, John R; Powell, David H

    2010-03-01

    Direct Analysis in Real Time (DART) is an ambient ionization technique for mass spectrometry that provides rapid and sensitive analyses with little or no sample preparation. DART has been reported primarily for mass analyzers of low to moderate resolving power such as quadrupole ion traps and time-of-flight (TOF) mass spectrometers. In the current work, a custom-built DART source has been successfully coupled to two different Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometers for the first time. Comparison of spectra of the isobaric compounds, diisopropyl methylphosphonate and theophylline, acquired by 4.7 T FT-ICR MS and TOF MS, demonstrates that the TOF resolving power can be insufficient for compositionally complex samples. 9.4 T FT-ICR MS yielded the highest mass resolving power yet reported with DART ionization for 1,2-benzanthracene and 9,10-diphenylanthracene. Polycyclic aromatic hydrocarbons exhibit a spatial dependence in ionization mechanisms between the DART source and the mass spectrometer. The feasibility of analyzing a variety of samples was established with the introduction and analysis of food products and crude oil samples. DART FT-ICR MS provides complex sample analysis that is rapid, highly selective and information-rich, but limited to relatively low-mass analytes.

  15. Exploring Biosignatures Associated with Thenardite by Geomatrix-Assisted Laser Desorption/Ionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (GALDI-FTICR-MS)

    SciTech Connect

    C. Doc Richardson; Nancy W. Hinman; Timothy R. McJunkin; J. Michelle Kotler; Jill R. Scott

    2008-10-01

    Geomatrix-assisted laser desorption/ionization (GALDI) in conjunction with a Fourier transform ion cyclotron resonance mass spectrometer (FTICR-MS) has been employed to determine how effectively bio/organic molecules associated with the mineral thenardite (Na2SO4) can be detected. GALDI is based on the ability of the mineral host to assist desorption and ionization of bio/organic molecules without additional sample preparation. When glycine was mixed with thenardite, glycine was deprotonated to produce C2H4NO-2 at m/z 74.025. The combination of stearic acid with thenardite produced a complex cluster ion at m/z 390.258 in the negative mode, which was assigned a composition ofC18H39O7Na-. Anatural sample of thenardite from Searles Lake in California also produced a peak at m/z 390.260. The bio/organic signatures in both the laboratory-based and natural samples were heterogeneously dispersed as revealed by chemical imaging. The detection limits for the stearic acid and thenardite combination were estimated to be 3 parts per trillion or~7 zeptomoles (10-21) per laser spot. Attempts to improve the signal-to-noise ratio by co-adding FTICR-MS data predetermined to contain the biosignatures of interest revealed problems due to a lack of phase coherence between data sets.

  16. Comparison of dialysis and solid-phase extraction for isolation and concentration of dissolved organic matter prior to Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Tfaily, Malak M; Hodgkins, Suzanne; Podgorski, David C; Chanton, Jeffrey P; Cooper, William T

    2012-08-01

    We compare two methods, solid-phase extraction (SPE) and dialysis, commonly used for extraction and concentration of dissolved organic matter (DOM) prior to molecular characterization by electrospray ionization (ESI) and ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometry. Spectra of DOM samples from Minnesota and Sweden peatlands that were extracted with styrene divinyl benzene polymer SPE sorbents included ions with formulas that had higher oxygen to carbon (O/C) ratios than spectra of DOM from the same samples after de-salting by dialysis. The SPE method was not very effective in extracting several major classes of DOM compounds that had high ESI efficiencies, including carboxylic acids and organo-sulfur compounds, and that out-competed other less-functionalized compounds (e.g., carbohydrates) for charge in the ESI source. The large abundance of carboxylic acids in the dialysisextracted DOM, likely the result of in situ microbial production, makes it difficult to see other (mainly hydrophilic) compounds with high O/C ratios. Our results indicate that, while dialysis is generally preferable for the isolation of DOM, for samples with high microbial inputs, the use of both isolation methods is recommended for a more accurate molecular representation.

  17. Dithranol as a matrix for matrix assisted laser desorption/ionization imaging on a fourier transform ion cyclotron resonance mass spectrometer.

    PubMed

    Le, Cuong H; Han, Jun; Borchers, Christoph H

    2013-11-26

    Mass spectrometry imaging (MSI) determines the spatial localization and distribution patterns of compounds on the surface of a tissue section, mainly using MALDI (matrix assisted laser desorption/ionization)-based analytical techniques. New matrices for small-molecule MSI, which can improve the analysis of low-molecular weight (MW) compounds, are needed. These matrices should provide increased analyte signals while decreasing MALDI background signals. In addition, the use of ultrahigh-resolution instruments, such as Fourier transform ion cyclotron resonance (FTICR) mass spectrometers, has the ability to resolve analyte signals from matrix signals, and this can partially overcome many problems associated with the background originating from the MALDI matrix. The reduction in the intensities of the metastable matrix clusters by FTICR MS can also help to overcome some of the interferences associated with matrix peaks on other instruments. High-resolution instruments such as the FTICR mass spectrometers are advantageous as they can produce distribution patterns of many compounds simultaneously while still providing confidence in chemical identifications. Dithranol (DT; 1,8-dihydroxy-9,10-dihydroanthracen-9-one) has previously been reported as a MALDI matrix for tissue imaging. In this work, a protocol for the use of DT for MALDI imaging of endogenous lipids from the surfaces of mammalian tissue sections, by positive-ion MALDI-MS, on an ultrahigh-resolution hybrid quadrupole FTICR instrument has been provided.

  18. Dithranol as a Matrix for Matrix Assisted Laser Desorption/Ionization Imaging on a Fourier Transform Ion Cyclotron Resonance Mass Spectrometer

    PubMed Central

    Le, Cuong H.; Han, Jun; Borchers, Christoph H.

    2013-01-01

    Mass spectrometry imaging (MSI) determines the spatial localization and distribution patterns of compounds on the surface of a tissue section, mainly using MALDI (matrix assisted laser desorption/ionization)-based analytical techniques. New matrices for small-molecule MSI, which can improve the analysis of low-molecular weight (MW) compounds, are needed. These matrices should provide increased analyte signals while decreasing MALDI background signals. In addition, the use of ultrahigh-resolution instruments, such as Fourier transform ion cyclotron resonance (FTICR) mass spectrometers, has the ability to resolve analyte signals from matrix signals, and this can partially overcome many problems associated with the background originating from the MALDI matrix. The reduction in the intensities of the metastable matrix clusters by FTICR MS can also help to overcome some of the interferences associated with matrix peaks on other instruments. High-resolution instruments such as the FTICR mass spectrometers are advantageous as they can produce distribution patterns of many compounds simultaneously while still providing confidence in chemical identifications. Dithranol (DT; 1,8-dihydroxy-9,10-dihydroanthracen-9-one) has previously been reported as a MALDI matrix for tissue imaging. In this work, a protocol for the use of DT for MALDI imaging of endogenous lipids from the surfaces of mammalian tissue sections, by positive-ion MALDI-MS, on an ultrahigh-resolution hybrid quadrupole FTICR instrument has been provided. PMID:24300588

  19. External second-gate Fourier transform ion mobility spectrometry: parametric optimization for detection of weapons of mass destruction

    NASA Astrophysics Data System (ADS)

    Tarver, Edward E.

    2004-09-01

    Ion mobility spectrometry (IMS) is recognized as one of the most sensitive and robust techniques for the detection of narcotics, explosives and chemical warfare agents. IMS is widely used in forensic, military and security applications. Increasing threat of terrorist attacks, the proliferation of narcotics, Chemical Weapons Convention (CWC) treaty verification as well as humanitarian de-mining efforst have mandated that equal importance be placed on the time required to obtain results as well as the quality of the analytical data. In this regard IMS is virtually unrivaled when both speed of response and sensitivity have to be considered. The problem with conventional (signal averaging) IMS systems is the fixed duty cycle of the entrance gate that restricts to less than 1%, the number of available ions contributing to the measured signal. Furthermore, the signal averaging process incorporates scan-to-scan variations that degrade the spectral resolution contributing to misidentifications and false positives.

  20. High-resolution field desorption/ionization fourier transform ion cyclotron resonance mass analysis of nonpolar molecules.

    PubMed

    Schaub, Tanner M; Hendrickson, Christopher L; Qian, Kuangnan; Quinn, John P; Marshall, Alan G

    2003-05-01

    We report the first field desorption ionization broadband high-resolution (m/Deltam(50%) approximately 65 000) mass spectra. We have interfaced a field ionization/field desorption source to a home-built 9.4-T FT-ICR mass spectrometer. The instrumental configuration employs convenient sample introduction (in-source liquid injection) and external ion accumulation. We demonstrate the utility of this configuration by generating high-resolution positive-ion mass spectra of C(60) and a midboiling crude oil distillate. The latter contains species not accessible by common soft-ionization methods, for example, low-voltage electron ionization, electrospray ionization, and matrix-assisted laser desorption/ionization. The present work demonstrates significant advantages of FI/FD FT-ICR MS for analysis of nonpolar molecules in complex mixtures.

  1. Conductivity study and fourier transform infrared (FTIR) characterization of methyl cellulose solid polymer electrolyte with sodium iodide conducting ion

    SciTech Connect

    Abiddin, Jamal Farghali Bin Zainal; Ahmad, Azizah Hanom

    2015-08-28

    Sodium ion (Na{sup +}) based solid polymer electrolyte (SPE) has been prepared using solution cast technique with distilled water as solvent and Methylcellulose (MC) as a polymer host. Methylcellulose polymer was chosen as the polymer host due to the abundance of lone pair electrons in the carbonyl and C-O-C constituents, which in turn provide multiple hopping sites for the Na{sup +} conducting ions. Variable compositions of sodium iodide (NaI) salt were prepared to investigate the optimum MC-NaI weight ratio. Results from Electrical Impedance Spectroscopy (EIS) technique show that pure methylcellulose has a low conductivity of 3.61 × 10{sup −11} S/cm.The conductivity increases as NaI content increases up to optimum NaIcomposition of 40 wt%, which yields an average conductivity of 2.70 × 10{sup −5} S/cm.

  2. Conductivity study and fourier transform infrared (FTIR) characterization of methyl cellulose solid polymer electrolyte with sodium iodide conducting ion

    NASA Astrophysics Data System (ADS)

    Abiddin, Jamal Farghali Bin Zainal; Ahmad, Azizah Hanom

    2015-08-01

    Sodium ion (Na+) based solid polymer electrolyte (SPE) has been prepared using solution cast technique with distilled water as solvent and Methylcellulose (MC) as a polymer host. Methylcellulose polymer was chosen as the polymer host due to the abundance of lone pair electrons in the carbonyl and C-O-C constituents, which in turn provide multiple hopping sites for the Na+ conducting ions. Variable compositions of sodium iodide (NaI) salt were prepared to investigate the optimum MC-NaI weight ratio. Results from Electrical Impedance Spectroscopy (EIS) technique show that pure methylcellulose has a low conductivity of 3.61 × 10-11 S/cm.The conductivity increases as NaI content increases up to optimum NaIcomposition of 40 wt%, which yields an average conductivity of 2.70 × 10-5 S/cm.

  3. Electrocardiogram analysis through time discrete Fourier transform

    NASA Astrophysics Data System (ADS)

    Lancaster, Cameron; Zhang, Guoping

    2011-03-01

    The motivation for this research is to find an alternative method to diagnose heart conditions. This can be accomplished by analyzing wave patterns in EKG data, and using the Fourier Transform to compare steady wave patterns against fibrillating wave patterns. The two main contributors are the following: heart electricity and Fourier Transform. Also, it is recognized that ion movement has potential to change the frequency in any heart beat signal. This effect is caused due to a strong electrostatic attraction that causes the membrane capacitance to build charge. For a single ion focus, the Nernst Potential influences the equilibrium potential for the membrane of an ion. If two or more ions are contributing to an electric field charge, the Goldman-Hodgkin-Katz will find the membrane equilibrium potential. If a membrane has an efflux, or influx, of ions, then it is possible to get the passive flow of the electric current to zero. In continued research, we will gain knowledge of solving equations; such as ionic flux, quantitative diffusion, electric current density, and more. The finishing portion of this research will be to compare the Fourier Transformed wave graphs to determine heart conditions. Supported by U.S. Department of Energy under Contract No. DE-FG02-06ER46304 and Indiana State University.

  4. Impact of ion cloud densities on the measurement of relative ion abundances in Fourier transform ion cyclotron resonance mass spectrometry: experimental observations of coulombically induced cyclotron radius perturbations and ion cloud dephasing rates.

    PubMed

    Gordon, E F; Muddiman, D C

    2001-02-01

    Fundamental research into the quantitative properties of Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) has yielded interesting observations, especially in terms of factors affecting the accuracy of relative ion abundances. However, most of the previous discussions have focused on theoretical systems, or systems of limited scope. In this paper, we document ion motion attributes of a 30 spectra (six samples, five replicates each) system previously established as linear over two orders of magnitude. Observed behaviors include the perturbation of one charged species (cyclosporin A, CsA) of low ion density to a cyclotron orbit of greater radius than that of an almost identical, but slightly mass-separated species (CsG) with a higher ion density. This radial perturbation is attributed to the coulombic repulsion between the two ion clouds as they interact during the excitation process, as previously proposed by Uechi and Dunbar. Magnitudes of the perturbation were confirmed by making cyclotron radii determinations utilizing the ratio of the third-to-first harmonics for the charged species of interest. It was found that these radial differences can account for as much as a 55% signal bias in favor of CsA for a single sample and a >20% positive bias in the slope of the regressed data set. A second behavior noted that also contributes to the potential inaccuracy of relative ion abundance measurements is the difference in signal decay rates for CsA and CsG. Damping constants and initial time domain signal amplitudes were evaluated using segmented Fourier transforms. Discrepancies in decay rates were not expected from two species that have essentially identical collisional cross-sections. However, it has been observed that the faster decay rates are observed by the species of lower ion cloud density. We have attributed this differential signal decay phenomenon to the rates of loss of phase coherence for the two ion clouds. Previously, others have

  5. Capillary electrophoresis-fourier transform ion cyclotron resonance mass spectrometry for the identification of cationic metabolites via a pH-mediated stacking-transient isotachophoretic method.

    PubMed

    Baidoo, Edward E K; Benke, Peter I; Neusüss, Christian; Pelzing, Matthias; Kruppa, Gary; Leary, Julie A; Keasling, Jay D

    2008-05-01

    Capillary electrophoresis-mass spectrometry (CE-MS) is still widely regarded as an emerging tool in the field of metabolomics and metabolite profiling. A major reason for this is a reported lack of sensitivity of CE-MS when compared to gas chromatography-mass spectrometry GC/MS and liquid chromatography-mass spectrometry. The problems caused by the lack of sensitivity are exacerbated when CE is coupled to Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS), due to the relatively low data acquisition rate of FT-ICR MS. Here, we demonstrate the use of an online CE sample preconcentration method that uses a combination of pH-mediated stacking and transient isotachophoresis, coupled with FT-ICR MS to improve the overall detection of cationic metabolites in the bacterium Desulfovibrio vulgaris Hildenborough. This method showed a significant increase in signal-to-noise ratio when compared to CE normal sample stacking, while providing good separation efficiency, reproducibility, and linearity. Detection limits for selected amino acids were between 0.1 and 2 microM. Furthermore, FT-ICR MS detection consistently demonstrated good mass resolution and sub-ppm mass accuracy.

  6. Sample handling and contamination encountered when coupling offline normal phase high performance liquid chromatography fraction collection of petroleum samples to Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Oro, Nicole E; Whittal, Randy M; Lucy, Charles A

    2012-09-01

    Normal phase high performance liquid chromatography (HPLC) is used to separate a gas oil petroleum sample, and the fractions are collected offline and analyzed on a high resolution Fourier Transform Ion Cyclotron Resonance Mass Spectrometer (FT-ICR MS). The separation prior to MS analysis dilutes the sample significantly; therefore the fractions need to be prepared properly to achieve the best signal possible. The methods used to prepare the HPLC fractions for MS analysis are described, with emphasis placed on increasing the concentration of analyte species. The dilution effect also means that contamination in the MS spectra needs to be minimized. The contamination from molecular sieves, plastics, soap, etc. and interferences encountered during the offline fraction collection process are described and eliminated. A previously unreported MS contamination of iron formate clusters with a 0.8 mass defect in positive mode electrospray is also described. This interference resulted from the stainless steel tubing in the HPLC system. Contamination resulting from what has tentatively been assigned as palmitoylglycerol and stearoylglycerol was also observed; these compounds have not previously been reported as contaminant peaks.

  7. High-molecular weight sulfur-containing aromatics refractory to weathering as determined by Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Hegazi, Abdelrahman H; Fathalla, Eiman M; Panda, Saroj K; Schrader, Wolfgang; Andersson, Jan T

    2012-09-01

    Biomarkers and low-molecular weight polyaromatic compounds have been extensively studied for their fate in the environment. They are used for oil spill source identification and monitoring of weathering and degradation processes. However, in some cases, the absence or presence of very low concentration of such components restricts the access of information to spill source. Here we followed the resistance of high-molecular weight sulfur-containing aromatics to the simulated weathering condition of North Sea crude oil by ultra high-resolution Fourier transform ion cyclotron resonance mass spectrometry. The sulfur aromatics in North Sea crude having double bond equivalents (DBE) from 6 to 14 with a mass range 188-674Da were less influenced even after 6 months artificial weathering. Moreover, the ratio of dibenzothiophenes (DBE 9)/naphthenodibenzothiophenes (DBE 10) was 1.30 and 1.36 in crude oil and 6 months weathered sample, respectively reflecting its weathering stability. It also showed some differences within other oils. Hence, this ratio can be used as a marker of the studied crude and accordingly may be applied for spilled oil source identification in such instances where the light components have already been lost due to environmental influences.

  8. Dynamic in situ fourier transform infrared measurements of chemical bonds of electrolyte solvents during the initial charging process in a Li ion battery

    NASA Astrophysics Data System (ADS)

    Hongyou, Kenichi; Hattori, Takashi; Nagai, Youko; Tanaka, Toshihiro; Nii, Hiroyuki; Shoda, Kaoru

    2013-12-01

    Solvation/desolvation and the solid electrolyte interphase (SEI) formation at a graphite electrode during the initial charging process were investigated using in situ Fourier transform infrared spectroscopy (FTIR) measurements. These measurements were developed by applying a diamond attenuated total reflectance (ATR) crystal, which probed the electrolyte solvents at the surface of the graphite electrode and provided successive FTIR spectra with high signal-to-noise ratio. The charging process was performed in the Li(reference)/electrolyte/graphite(working)/Cu cell at a voltage ranging from 3.2 to 0.0001 V vs. Li/Li+. The measurement elucidated the change in the chemical bond of the electrolyte solvents. In an early stage, the amounts of solvated and desolvated solvents changed, providing evidence that the Li+ ions were intercalated into the graphite layer. The formation of the Li alkyl carbonate that forms the SEI layer was facilitated toward the end of the charging process. Measurements were also obtained of the electrolyte with a vinylene carbonate additive, and the contribution of the additive to the electrolyte solvent reduction was investigated.

  9. Pathway confirmation and flux analysis of central metabolicpathways in Desulfovibrio vulgaris Hildenborough using GasChromatography-Mass Spectrometry and Fourier Transform-Ion CyclotronResonance Mass Spectrometry

    SciTech Connect

    Tang, Yinjie; Pingitore, Francesco; Mukhopadhyay, Aindrila; Phan,Richard; Hazen, Terry C.; Keasling, Jay D.

    2007-03-15

    Flux distribution in central metabolic pathways ofDesulfovibrio vulgaris Hildenborough was examined using 13C tracerexperiments. Consistent with the current genome annotation andindependent evidence from enzyme activity assays, the isotopomer resultsfrom both GC-MS and Fourier Transform-Ion Cyclotron Resonance massspectrometry (FT-ICR MS) indicate the lack of oxidatively functional TCAcycle and an incomplete pentose phosphate pathway. Results from thisstudy suggest that fluxes through both pathways are limited tobiosynthesis. The data also indicate that>80 percent of the lactatewas converted to acetate and the reactions involved are the primary routeof energy production (NAD(P)H and ATP production). Independent of the TCAcycle, direct cleavage of acetyl-CoA to CO and 5,10-methyl-THF also leadsto production of NADH and ATP. Although the genome annotation implicatesa ferredoxin-dependentoxoglutarate synthase, isotopic evidence does notsupport flux through this reaction in either the oxidative or reductivemode; therefore, the TCA cycle is incomplete. FT-ICR MS was used tolocate the labeled carbon distribution in aspartate and glutamate andconfirmed the presence of an atypical enzyme for citrate formationsuggested in previous reports (the citrate synthesized by this enzyme isthe isotopic antipode of the citrate synthesized by the (S)-citratesynthase). These findings enable a better understanding of the relationbetween genome annotation and actual metabolic pathways in D. vulgaris,and also demonstrate FT-ICR MS as a powerful tool for isotopomeranalysis, overcoming problems in both GC-MS and NMRspectroscopy.

  10. Metabolic profile of salidroside in rats using high-performance liquid chromatography combined with Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Han, Fei; Li, Yan-ting; Mao, Xin-juan; Zhang, Xiao-shu; Guan, Jiao; Song, Ai-hua; Yin, Ran

    2016-03-01

    A high-performance liquid chromatography coupled to Fourier transform ion cyclotron resonance mass spectrometry (HPLC-FT-ICR MS) method was developed to study the in vivo metabolism of salidroside for the first time. Plasma, urine, bile, and feces samples were collected from male rats after a single intragastric gavage of salidroside at a dose of 50 mg/kg. Besides the parent drug, a total of seven metabolites (three phase I and four phase II metabolites) were detected and tentatively identified by comparing their mass spectrometry profiles with those of salidroside. Results indicated that metabolic pathways of salidroside in male rats included hydroxylation, dehydrogenation, glucuronidation, and sulfate conjugation. Among them, glucuronidation and sulfate conjugation were the major metabolic reactions. And most important, the detection of the sulfation metabolite of p-tyrosol provides a clue for whether the deglycosylation of salidroside occurs in vivo after intragastric gavage. In summary, results obtained in this study may contribute to the better understanding of the safety and mechanism of action of salidroside. PMID:26558763

  11. Sample handling and contamination encountered when coupling offline normal phase high performance liquid chromatography fraction collection of petroleum samples to Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Oro, Nicole E; Whittal, Randy M; Lucy, Charles A

    2012-09-01

    Normal phase high performance liquid chromatography (HPLC) is used to separate a gas oil petroleum sample, and the fractions are collected offline and analyzed on a high resolution Fourier Transform Ion Cyclotron Resonance Mass Spectrometer (FT-ICR MS). The separation prior to MS analysis dilutes the sample significantly; therefore the fractions need to be prepared properly to achieve the best signal possible. The methods used to prepare the HPLC fractions for MS analysis are described, with emphasis placed on increasing the concentration of analyte species. The dilution effect also means that contamination in the MS spectra needs to be minimized. The contamination from molecular sieves, plastics, soap, etc. and interferences encountered during the offline fraction collection process are described and eliminated. A previously unreported MS contamination of iron formate clusters with a 0.8 mass defect in positive mode electrospray is also described. This interference resulted from the stainless steel tubing in the HPLC system. Contamination resulting from what has tentatively been assigned as palmitoylglycerol and stearoylglycerol was also observed; these compounds have not previously been reported as contaminant peaks. PMID:22840706

  12. Characterization of organic material in ice core samples from North America, Greenland, and Antarctica using ultrahigh resolution Fourier transform ion cyclotron resonance mass spectrometry

    NASA Astrophysics Data System (ADS)

    Catanzano, V.; Grannas, A. M.; Sleighter, R. L.; Hatcher, P. G.

    2013-12-01

    Historically, it has been an analytical challenge to detect and identify the organic components present in ice cores, due to the low abundance of organic carbon. In order to detect and characterize the small amounts of organic matter in ice cores, ultra high resolution instrumentation is required. Here we report the use of ultrahigh resolution Fourier transform ion cyclotron resonance mass spectrometry, coupled with electrospray ionization, to identify the molecular formulas and compound classes of organic matter in both modern and ancient ice core and glacial samples from Wyoming, Greenland, and Antarctica. A suite of 21 samples were analyzed and thousands of distinct molecular species were identified in each sample, providing clues to the nature and sources of organic matter in these regions. Major biochemical classes of compounds were detected such as lignins, tannins, carbohydrates, proteins, lipids, unsaturated hydrocarbons, and condensed aromatic compounds. We will compare the nature of the organic matter present in the samples in order to determine the differences in dominant organic compound classes and in heteroatom (nitrogen and sulfur) abundance. By analyzing these differences, it is possible to investigate the historical patterns of organic matter deposition/source, and begin to investigate the influence of climate change, volcanism, and onset of the industrial revolution on the nature of organic matter preserved in ice cores.

  13. Molecular evidence of heavy-oil weathering following the M/V Cosco Busan spill: insights from Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Lemkau, Karin L; McKenna, Amy M; Podgorski, David C; Rodgers, Ryan P; Reddy, Christopher M

    2014-04-01

    Recent studies have highlighted a critical need to investigate oil weathering beyond the analytical window afforded by conventional gas chromatography (GC). In particular, techniques capable of detecting polar and higher molecular weight (HMW; > 400 Da) components abundant in crude and heavy fuel oils (HFOs) as well as transformation products. Here, we used atmospheric pressure photoionization Fourier transform ion cyclotron resonance mass spectrometry (APPI FT-ICR MS) to identify molecular transformations in oil-residue samples from the 2007 M/V Cosco Busan HFO spill (San Francisco, CA). Over 617 days, the abundance and diversity of oxygen-containing compounds increased relative to the parent HFO, likely from bio- and photodegradation. HMW, highly aromatic, alkylated compounds decreased in relative abundance concurrent with increased relative abundance of less alkylated stable aromatic structures. Combining these results with GC-based data yielded a more comprehensive understanding of oil spill weathering. For example, dealkylation trends and the overall loss of HMW species observed by FT-ICR MS has not previously been documented and is counterintuitive given losses of lower molecular weight species observed by GC. These results suggest a region of relative stability at the interface of these techniques, which provides new indicators for studying long-term weathering and identifying sources.

  14. Characterization of chemical constituents in Rhodiola Crenulate by high-performance liquid chromatography coupled with Fourier-transform ion cyclotron resonance mass spectrometer (HPLC-FT-ICR MS).

    PubMed

    Han, Fei; Li, Yanting; Mao, Xinjuan; Xu, Rui; Yin, Ran

    2016-05-01

    In this work, an approach using high-performance liquid chromatography coupled with diode-array detection and Fourier-transform ion cyclotron resonance mass spectrometer (HPLC-FT-ICR MS) for the identification and profiling of chemical constituents in Rhodiola crenulata was developed for the first time. The chromatographic separation was achieved on an Inertsil ODS-3 column (150 mm × 4.6 mm,3 µm) using a gradient elution program, and the detection was performed on a Bruker Solarix 7.0 T mass spectrometer equipped with electrospray ionization source in both positive and negative modes. Under the optimized conditions, a total of 48 chemical compounds, including 26 alcohols and their glycosides, 12 flavonoids and their glycosides, 5 flavanols and gallic acid derivatives, 4 organic acids and 1 cyanogenic glycoside were identified or tentatively characterized. The results indicated that the developed HPLC-FT-ICR MS method with ultra-high sensitivity and resolution is suitable for identifying and characterizing the chemical constituents in R. crenulata. And it provides a helpful chemical basis for further research on R. crenulata. Copyright © 2016 John Wiley & Sons, Ltd.

  15. Structural analysis of an intact monoclonal antibody by online electrochemical reduction of disulfide bonds and Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Nicolardi, Simone; Deelder, André M; Palmblad, Magnus; van der Burgt, Yuri E M

    2014-06-01

    Structural confirmation and quality control of recombinant monoclonal antibodies (mAbs) by top-down mass spectrometry is still challenging due to the size of the proteins, disulfide content, and post-translational modifications such as glycosylation. In this study we have applied electrochemistry (EC) to overcome disulfide bridge complexity in top-down analysis of mAbs. To this end, an electrochemical cell was coupled directly to an electrospray ionization (ESI) source and a Fourier transform ion cyclotron resonance (FTICR) mass spectrometer (MS) equipped with a 15 T magnet. By performing online EC-assisted reduction of interchain disulfide bonds in an intact mAb, the released light chains could be selected for tandem mass spectrometry (MS/MS) analysis without interference from heavy-chain fragments. Moreover, the acquisition of full MS scans under denaturing conditions allowed profiling of all abundant mAb glycoforms. Ultrahigh-resolution FTICR-MS measurements provided fully resolved isotopic distributions of intact mAb and enabled the identification of the most abundant adducts and other interfering species. Furthermore, it was found that reduction of interchain disulfide bonds occurs in the ESI source dependent on capillary voltage and solvent composition. This phenomenon was systematically evaluated and compared with the results obtained from reduction in the electrochemical cell.

  16. Chemical cross-linking of the urease complex from Helicobacter pylori and analysis by Fourier transform ion cyclotron resonance mass spectrometry and molecular modeling

    NASA Astrophysics Data System (ADS)

    Carlsohn, Elisabet; Ångström, Jonas; Emmett, Mark R.; Marshall, Alan G.; Nilsson, Carol L.

    2004-05-01

    Chemical cross-linking of proteins is a well-established method for structural mapping of small protein complexes. When combined with mass spectrometry, cross-linking can reveal protein topology and identify contact sites between the peptide surfaces. When applied to surface-exposed proteins from pathogenic organisms, the method can reveal structural details that are useful in vaccine design. In order to investigate the possibilities of applying cross-linking on larger protein complexes, we selected the urease enzyme from Helicobacter pylori as a model. This membrane-associated protein complex consists of two subunits: [alpha] (26.5 kDa) and [beta] (61.7 kDa). Three ([alpha][beta]) heterodimers form a trimeric ([alpha][beta])3 assembly which further associates into a unique dodecameric 1.1 MDa complex composed of four ([alpha][beta])3 units. Cross-linked peptides from trypsin-digested urease complex were analyzed by Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) and molecular modeling. Two potential cross-linked peptides (present in the cross-linked sample but undetectable in [alpha], [beta], and native complex) were assigned. Molecular modeling of urease [alpha][beta] complex and trimeric urease units ([alpha][beta])3 revealed a linkage site between the [alpha]-subunit and the [beta]-subunit, and an internal cross-linkage in the [beta]-subunit.

  17. Protein-sequence polymorphisms and post-translational modifications in proteins from human saliva using top-down Fourier-transform ion cyclotron resonance mass spectrometry

    NASA Astrophysics Data System (ADS)

    Whitelegge, Julian P.; Zabrouskov, Vlad; Halgand, Frederic; Souda, Puneet; Bassilian, Sara; Yan, Weihong; Wolinsky, Larry; Loo, Joseph A.; Wong, David T. W.; Faull, Kym F.

    2007-12-01

    Single nucleotide polymorphisms (SNPs) can result in protein-sequence polymorphisms (PSPs) when codon translations are altered. Both top-down and bottom-up proteomics strategies can identify PSPs, but only if databases and software are used with this in mind. A 14,319 Da protein from human saliva was characterized using the top-down approach on a hybrid linear ion-trap Fourier-transform ion cyclotron resonance mass spectrometer equipped for both collisionally activated (CAD) and electron-capture (ECD) dissociation. Sequence tags identified the protein as Cystatin SN, and defined the N-terminal signal peptide cleavage site, as well as two disulfide bonds, in agreement with previous studies. The mass of the intact protein (<5 ppm error) deviated from that calculated from the published gene sequence by 16.031 Da, and, based on CAD and ECD fragment ion assignments, it was concluded that the isoform of the protein analyzed carried a PSP at residue 11 such that the Pro translated from the genome was in fact Leu/Ile. An independently determined SNP (rs2070856) subsequently confirmed the genetic basis of the mass spectral interpretation and defined the residue as Leu. In another example, the PRP3 protein with mass ~10,999 Da was found to be an isomeric/isobaric mixture of the reported sequence with PSPs D4N or D50N (rs1049112). Both CAD and ECD datasets support two phosphorylation sites at residues Ser8 and Ser22, rather than Ser17. In the context of discovery proteomics, previously undefined PSPs and PTMs will only be detected if the logic of data processing strategies considers their presence in an unbiased fashion.

  18. Qualitative Metabolome Analysis of Human Cerebrospinal Fluid by 13C-/12C-Isotope Dansylation Labeling Combined with Liquid Chromatography Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Guo, Kevin; Bamforth, Fiona; Li, Liang

    2011-02-01

    Metabolome analysis of human cerebrospinal fluid (CSF) is challenging because of low abundance of metabolites present in a small volume of sample. We describe and apply a sensitive isotope labeling LC-MS technique for qualitative analysis of the CSF metabolome. After a CSF sample is divided into two aliquots, they are labeled by 13C-dansyl and 12C-dansyl chloride, respectively. The differentially labeled aliquots are then mixed and subjected to LC-MS using Fourier-transform ion cyclotron resonance mass spectrometry (FTICR MS). Dansylation offers significant improvement in the performance of chromatography separation and detection sensitivity. Moreover, peaks detected in the mass spectra can be readily analyzed for ion pair recognition and database search based on accurate mass and/or retention time information. It is shown that about 14,000 features can be detected in a 25-min LC-FTICR MS run of a dansyl-labeled CSF sample, from which about 500 metabolites can be profiled. Results from four CSF samples are compared to gauge the detectability of metabolites by this method. About 261 metabolites are commonly detected in replicate runs of four samples. In total, 1132 unique metabolite ion pairs are detected and 347 pairs (31%) matched with at least one metabolite in the Human Metabolome Database. We also report a dansylation library of 220 standard compounds and, using this library, about 85 metabolites can be positively identified. Among them, 21 metabolites have never been reported to be associated with CSF. These results illustrate that the dansylation LC-FTICR MS method can be used to analyze the CSF metabolome in a more comprehensive manner.

  19. Dual electrospray ionization source for confident generation of accurate mass tags using liquid chromatography Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Nepomuceno, Angelito I; Muddiman, David C; Bergen, H Robert; Craighead, James R; Burke, Michael J; Caskey, Patrick E; Allan, Jonathan A

    2003-07-15

    Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) has rapidly established a prominent role in proteomics because of its unparalleled resolving power, sensitivity and ability to achieve high mass measurement accuracy (MMA) simultaneously. However, space-charge effects must be quantitatively, routinely, and confidently corrected because they are known to profoundly influence MMA. We argue that the most effective way to account for space-charge effects is to introduce an internal mass calibrant (IMC) using a dual electrospray ionization (ESI) source where the IMC is added from a separate ESI emitter. The major disadvantage of our initial dual ESI source to achieve high MMA, and arguably the only one, was the time required to switch between the analyte emitter and IMC emitter (i.e., >300 ms). While this "switching time" was acceptable for direct infusion experiments, it did not lend itself to high-throughput applications or when conducting on-line liquid separations. In this report, we completely redesigned the dual ESI source and demonstrate several key attributes. First, the new design allows for facile alignment of ESI emitters, undetectable vibration, and the ability to extend to multiple emitters. Second, the switching time was reduced to <50 ms, which allowed the analyte and IMC to be accumulated "simultaneously" in the external ion reservoir and injected as a single ion packet into the ion cyclotron resonance cell, eliminating the need for a separate accumulation and ion injection event for the IMC. Third, by using a high concentration of the IMC, the residence time on this emitter could be reduced to approximately 80 ms, allowing for more time spent accumulating analyte ions of significantly lower concentration. Fourth, multiplexed on-line separations can be carried out providing increased throughput. Specifically, the new dual ESI source has demonstrated its ability to produce a stable ion current over a 45-min time period at 7 T

  20. The influence of alkali metal ions in the chemisorption of CO and CO{sub 2} on supported palladium catalysts: A Fourier transform infrared spectroscopic study

    SciTech Connect

    Liotta, L.F.; Deganello, G.; Martin, G.A.

    1996-12-01

    Two series of palladium-based catalysts were compared on the basis of the adsorption of CO and CO{sub 2}, monitored by Fourier transform infrared spectroscopy. The first series is represented by a silica-supported palladium catalyst and by some catalysts derived from it by addition of different amounts of sodium ion 0 {le} R {le} 25.6, where R is the atomic ratio Na/Pd. The second series consists of palladium catalysts supported on {open_quotes}model{close_quotes} and natural pumices. The model pumices, obtained by sol-gel techniques, are silico-aluminates containing variable amounts of sodium so that the corresponding Pd catalysts have an R value in the range 0{le}R{le}6.1. In the Pd/natural pumice catalysts, changes of the atomic ratio R{prime} = (Na + K)/Pd are achieved with different palladium loadings. Despite the analogous behaviour of the catalysts of both series when R=0, the presence of increasing alkali metal ions induces different behaviour towards the adsorption of CO. On increasing R in the Na-Pd/SiO{sub 2} series there is a progressive weakening of the C-O bond to produce eventually carbonates, whereas only a decrease of the amount of adsorbed CO occurs in the Pd/model pumice series (R{le}6.1). Furthermore, only physisorbed CO bands are observed in Pd/natural pumice catalysts (R{prime}{le}17). Different behaviour is also noticed towards the adsorption of CO{sub 2}: the equilibrium CO{sub 2}(gas){r_equilibrium}CO{sub ads}+O{sub ads} occurs in the Pd/SiO{sub 2} series, in contrast to the Pd/pumice series where only carbonate species on the surface of the support are detected. 83 refs., 12 figs., 4 tabs.

  1. Identification of cytochrome P450 3A4 modification site with reactive metabolite using linear ion trap-Fourier transform mass spectrometry.

    PubMed

    Yukinaga, Hideo; Takami, Tomonori; Shioyama, Sho-Hei; Tozuka, Zenzaburo; Masumoto, Hiroshi; Okazaki, Osamu; Sudo, Ken-Ichi

    2007-10-01

    Covalent binding of reactive metabolites to cytochrome P450s (P450s) often causes their mechanism-based inactivation (MBI), resulting in drug-drug interactions or toxicity. The detection and identification of the P450 sites to which reactive metabolites bind would elucidate MBI mechanisms. We describe a proteomic approach using nano-LC/linear ion trap-Fourier transform ion cyclotron resonance (FTICR) mass spectrometry to characterize the binding of a reactive metabolite of raloxifene, which is a known P450 3A4 inhibitor, to the P450 3A4 isozyme. LTQ-FT analyses revealed that the metabolic reaction of raloxifene in a reconstituted P450 3A4 system formed a reactive metabolite adduct to P450 3A4 apoprotein, accompanied by a mass shift of 471 Da relative to intact P450 3A4 apoprotein. The reaction mixtures were digested with trypsin, and then the tryptic digests were analyzed by nano-LC-MS/MS. This technique revealed that VWGFYDGQQPVLAITDPDMIK (position 71-91) was a tryptic peptide modified by the reactive metabolite derived from raloxifene. The site of adduction with the reactive metabolite was further postulated to be the nucleophilic OH group of Tyr-75 of P450 3A4. A proteomic approach using LTQ-FT can yield direct information on the P450 3A4 modification site without radiolabeled compounds. In addition, this information can elucidate mechanisms involved in the covalent binding of reactive metabolites and the inactivation of P450 3A4. PMID:17867646

  2. Static Fourier transform infrared spectrometer.

    PubMed

    Schardt, Michael; Murr, Patrik J; Rauscher, Markus S; Tremmel, Anton J; Wiesent, Benjamin R; Koch, Alexander W

    2016-04-01

    Fourier transform spectroscopy has established itself as the standard method for spectral analysis of infrared light. Here we present a robust and compact novel static Fourier transform spectrometer design without any moving parts. The design is well suited for measurements in the infrared as it works with extended light sources independent of their size. The design is experimentally evaluated in the mid-infrared wavelength region between 7.2 μm and 16 μm. Due to its large etendue, its low internal light loss, and its static design it enables high speed spectral analysis in the mid-infrared.

  3. An electrostatic ion guide for efficient transmission of low energy externally formed ions into a Fourier transform ion cyclotron resonance mass spectrometer

    NASA Astrophysics Data System (ADS)

    Limbach, Patrick A.; Marshall, Alan G.; Wang, Mingda

    1993-06-01

    A new method for transmitting externally formed ions into an ICR ion trap is demonstrated. In an electrostatic ion guide, a potential difference is applied between a conductive cylinder and a rigid wire suspended along the central axis of the cylinder. The cylinder is then positioned between an ion source located outside the bore of superconducting solenoidal magnet and an ion trap located at or near the center of the solenoid. simion simulations predict that low-energy ions entering the ion guide will spiral around the central wire and pass through the fringe of the magnet to reach the ICR ion trap. The theoretical predictions are borne out by experiments in which Na+ and K+ ions from a thermionic emitter are transmitted with high efficiency through the fringe field of the magnet to the ICR ion trap. Mass resolving power of 285 000 for K+ is shown. The electrostatic ion guide offers the advantages that: (a) a wide range of low-energy external sources (e.g., fast-atom on fast-ion bombardment, electrospray, glow discharge, etc.) may be used; (b) prior acceleration of the ions along the magnetic field direction (and subsequent deceleration to slow the ions on entry into the ICR ion trap) is not required; (c) ions are focused along magnetic field lines once the ions have passed through the magnetic fringe field; and (d) ions formed initially off axis are efficiently captured and transmitted by the ion guide without additional focusing.

  4. Characterization of low molecular weight dissolved natural organic matter along the treatment trait of a waterworks using Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Zhang, Haifeng; Zhang, Yahe; Shi, Quan; Ren, Shuoyi; Yu, Jianwei; Ji, Feng; Luo, Wenbin; Yang, Min

    2012-10-15

    Dissolved natural organic matter (DOM), particularly the low molecular weight DOM, can affect the performance of water treatment processes and serve as a main precursor of disinfection by-products (DBPs) during chlorination. In this study, electrospray ionization coupled to Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS) was used to characterize the low molecular weight DOM along the treatment trait of a conventional drinking water treatment plant. The ESI FT-ICR MS data showed that various C, H, O-only class species were the major components in the source water. According to the van Krevelen diagram analysis, lignin- and tannin-like compounds were the most abundant components. Within an isobaric group, the DOM molecules with a high degree of oxidation (high O/C value) were preferentially removed during coagulation, while those with low degree of oxidation were found to be more reactive toward chlorine. In addition, 357 one-chlorine containing products and 199 two-chlorine containing products formed during chlorination were detected in the chlorination effluent sample at a high confidence level. The chlorinated products can be arranged into series, suggesting that they were originated from C, H, O-only precursor compounds, which were in series related by the replacement of CH(4) against oxygen. For the first time, this study explored the behavior of low molecular weight DOM along a drinking water treatment trait on the molecular level, and revealed the presence of abundant unknown chlorinated products, which are probably rich in carboxylic and phenolic groups, in drinking water.

  5. Synthesis of model humic substances: a mechanistic study using controllable H/D exchange and Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Zherebker, Alexander Ya; Airapetyan, David; Konstantinov, Andrey I; Kostyukevich, Yury I; Kononikhin, Alexey S; Popov, Igor A; Zaitsev, Kirill V; Nikolaev, Eugene N; Perminova, Irina V

    2015-07-01

    The products of the oxidative coupling of phenols are frequently used as synthetic analogues to natural humic substances (HS) for biomedical research. However, their molecular compositions and exact structures remain largely unknown. The objective of this study was to develop a novel approach for the molecular-level analysis of phenolic polymerisates that is capable of inventorying molecular constituents and resolving their distinct structural formulas. For this purpose, we have synthesized the model HS using the oxidative coupling of a specifically designed phenylpropanoic monomer, 3-(4-hydroxy-3-methoxyphenyl)-3-oxopropionic acid, to hydroquinone. We have characterized the synthesized model HS using high resolution Fourier transform ion cyclotron resonance mass spectrometry (FTICR MS), (1)H NMR spectroscopy, and controllable hydrogen/deuterium (H/D) exchange. We succeeded in the molecular inventory of the model HS. The assigned molecular formulas occupied the substantial space of CHO compositions in the Van Krevelen diagram with a maximum density found in the regions of tannins and lignins, resembling those of natural HS. To identify the exact structural formulas of the individual constituents in the model HS, we have applied selective H/D exchange of non-labile backbone protons by a choice of basic or acidic catalytic conditions followed by FTICR MS. The determined formulas allowed us to verify the proposed pathways of hydroxylation and carboxylation in the course of the phenolic coupling and to identify the acetylation of aromatic rings as an important side reaction. We conclude that the proposed analytical approach may be used to identify the molecular carriers of biological activity within the phenolic polymerisates and eventually within natural HS.

  6. Molecular characterisation of soil organic matter by laser-desorption ionization Fourier-transform ion cyclotron resonance mass spectrometry (LDI-FT-ICR-MS)

    NASA Astrophysics Data System (ADS)

    Abiven, S.; Fuchser, J.; Schmidt, M. W. I.; Dittmar, T.

    2012-04-01

    Soil organic matter (SOM) characterisation has been an analytical challenge for decades. On one hand, methods like humic substances extraction describe large pools of molecules, but these extractions target operationnally- rather than chemically-defined pools. On the other hand, specific compound analysis provides a more precise overview on the molecules present in the soil, but the sum of these molecules represents only a minor portion of the soil organic matter. Despite these shortcomings, soil organic matter characterisation is used in many concepts of soil science. For example, the soil aggregation hierarchical model describes the physical organisation of soils into fractions bound together by organic matter of different quality for each size fraction. Due to the method inadequation, most of these concepts still need to be validated. We took advantage of a unique analytical set-up coupling laser-desorption ionization (LDI) to ultrahigh-resolution mass spectrometry via the Fourier-transform ion cyclotron resonance technique (FT-ICR-MS) to further characterise soil organic matter and to validate the soil aggregation hierarchical model. Soil aggregates (3-5 mm) were collected from two soils, a cambisol (32 % clay, 4.2 %C), and a loess-derived soil (15% clay, 1.6 %C). Aggregates were fractionated by fast wetting into <63, 63-125, 125-250 and > 250 μm fractions. These fractions were air-dried and ground to powder prior to analysis. LDI-FT-ICR-MS analyses were performed on otherwise untreated samples. Thousands of molecular formulae were identified in each samples, many of them could be associated with polyphenolic structures. The combination of LDI with ultrahigh-resolution FT-ICR-MS offers fundmentally new insights into soil organic matter, one of the largest organic matter pools on Earth.

  7. Fourier transform of confining potentials

    SciTech Connect

    Heiss, W.D.; Welke, G.M.

    1986-04-01

    The precise meaning of the Fourier transform of Vertical BarxVertical Bar/sup ..nu../ is examined. A general expression is given for real positive ..nu... For odd ..nu.., derivatives of principal value integrals are obtained, while even ..nu.. gives rise to derivatives of the delta function.

  8. Detection of Biosignatures using Geomatrix-Assisted Laser Desorption/Ionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry: Implications for the Search for Life in the Solar System

    NASA Astrophysics Data System (ADS)

    Richardson, C. D.; Kotler, J. M.; Hinman, N. W.; Scott, J. R.

    2008-12-01

    Detection of bio/organic signatures, defined as an organic structure produced by living organisms or derived from other biogenic organic compounds, is essential to investigating the origin and distribution of extant or extinct life in the solar system. In conjunction with mineralogical, inorganic, and isotopic data, the detection and identification of bio/organic signatures can assist in linking biochemical and geochemical processes. Geomatrix-assisted laser desorption/ionization (GALDI) in conjunction with a Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) is a proven method of obtaining bio/organic signatures from a range of geological materials. Sulfate salts were studied because they are found on Mars and Jovian satellites. The goal here was to determine (1) which combinations of bio/organic compounds and sulfate salts produced distinctive spectral signatures, and (2) the detection limit of the method. In these experiments, thenardite (Na2SO4) was mixed with stearic acid to determine the detection limit of GALDI-FTICR-MS, previously estimated to be 3 ppt, which corresponds to approximately 7 zeptomoles (10-21) per laser shot. All spectra were collected with little to no sample preparation and were acquired using a single laser shot. Unlike conventional analytical practices, the signal-to-noise ratio increased as the concentration of bio/organic compounds decreased relative to the mineral host. In combination with thenardite, aromatic amino acids were observed to undergo simple cation attachment ([M+Na]+) due to the π-bonded aromatic ring. Subsequent cation substitution of the carboxyl group led to formation of peaks representing double cation attachment ([M-H+Na]Na+). Spectra from naturally occurring thenardite and jarosite (XFe3(OH)6(SO4)2) revealed the presence of high mass cluster ions; analysis of their isotopic distribution suggested the presence of bio/organic compounds. High mass cluster ions, both organic and inorganic, readily

  9. Development of Cooling System for Cryogenic Preamplifier in Ft-Icr Ion Trap

    NASA Astrophysics Data System (ADS)

    Choi, Y. S.; Kim, D. L.; Painter, T. A.; Choi, M. C.; Kim, H. S.; Yoo, J. S.

    2008-03-01

    The cooling system of cryogenic preamplifier was designed and fabricated for Fourier transform ion cyclotron resonance (FT-ICR) ion trap. A cryogenic preamplifier consisted of non-magnetic materials is thermally connected to the cooling medium which is passing through the flange maintaining ultra-high vacuum in the ion cell. At the other end, the cooling medium is thermally anchored to the coldhead of cryocooler (conduction-cooled system) or liquid helium (liquid circulation system). In the conduction-cooled system the temperature distribution along the cooling medium was calculated by the relevant thermal analysis for steady-state. The liquid circulation unit with cryogenic preamplifier was installed in 7 T FT-ICR system and the temperature at the preamplifier was measured during the initial cool-down process. The effects of thermal radiation, contact resistance, and magnetic field on the temperature distribution were also investigated.

  10. Preliminary fingerprinting of Athabasca oil sands polar organics in environmental samples using electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Headley, J V; Barrow, M P; Peru, K M; Fahlman, B; Frank, R A; Bickerton, G; McMaster, M E; Parrott, J; Hewitt, L M

    2011-07-15

    There is a growing need to develop analytical methods that can distinguish compounds found within industrially derived oil sands process water (OSPW) from those derived from natural weathering of oil sands deposits. This is a difficult challenge as possible leakage beyond tailings pond containments will probably be in the form of mixtures of water-soluble organics that may be similar to those leaching naturally into aquatic environments. We have evaluated the potential of negative ion electrospray ionization high-resolution Fourier transform ion cyclotron resonance mass spectrometry (FTICRMS) for comparing oil sands polar organics from tailing ponds, interceptor wells, groundwater, river and lake surface waters. Principal component analysis was performed for all species observed. which included the O(2) class (often assumed to be monocarbxoylic naphthenic acids) along with a wide range of other species including humic substances in the river and lake samples: O(n) where n=1-16; NO(n) and N(2)O(n) where n=1-13; and O(n)S and O(n)S(2) where n=1-10 and 1-8, respectively. A broad range of species was investigated because classical naphthenic acids can be a small fraction of the 'organics' detected in the polar fraction of OSPW, river water and groundwater. Aquatic toxicity and environmental chemistry are attributed to the total organics (not only the classical naphthenic acids). The distributions of the oil sands polar organics, particularly the sulfur-containing species, O(n)S and O(n)S(2), may have potential for distinguishing sources of OSPW. The ratios of species containing O(n) along with nitrogen-containing species: NO(n), and N(2)O(n), were useful for differentiating organic components derived from OSPW from those found in river and lake waters. Further application of the FTICRMS technique for a diverse range of OSPW of varying ages and composition, as well as the surrounding groundwater wells, may be critical in assessing whether leakage from industrial sources

  11. Comparison of particle-in-cell simulations with experimentally observed frequency shifts between ions of the same mass-to-charge in Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Leach, Franklin E; Kharchenko, Andriy; Heeren, Ron M A; Nikolaev, Eugene; Amster, I Jonathan

    2010-02-01

    It has been previously observed that the measured frequency of ions in a Fourier transform mass spectrometry experiment depend upon the number of trapped ions, even for populations consisting exclusively of a single mass-to-charge. Since ions of the same mass-to-charge are thought not to exert a space-charge effect among themselves, the experimental observation of such frequency shifts raises questions about their origin. To determine the source of such experimentally observed frequency shifts, multiparticle ion trajectory simulations have been conducted on monoisotopic populations of Cs(+) ranging from 10(2) ions to 10(6) ions. A close match to experimental behavior is observed. By probing the effect of ion number and orbital radius on the shift in the cyclotron frequency, it is shown that for a monoisotopic population of ions, the frequency shift is caused by the interaction of ions with their image-charge. The addition of ions of a second mass-to-charge to the simulation allows the comparison of the magnitude of the frequency shift resulting from space-charge (ion-ion) effects versus ion interactions with their image charge.

  12. Tissue imaging and serum lipidomic profiling for screening potential biomarkers of thyroid tumors by matrix-assisted laser desorption/ionization-Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Guo, Shuai; Qiu, Ling; Wang, Yanming; Qin, Xuzhen; Liu, Hui; He, Manwen; Zhang, Yaping; Li, Zhili; Chen, Xiaohong

    2014-07-01

    Changes in serum lipidome and in tissue lipidome are associated with cancer. In this study, tissue mass spectrometry imaging (MSI) and serum lipid profiling by matrix-assisted laser desorption/ionization-Fourier transform ion cyclotron resonance mass spectrometry (MALDI-FTICR MS) were performed to investigate significantly changed lipids in both tumor (malignant thyroid cancer (MTC) and benign thyroid tumor (BTT)) tissues and sera. Y-scatterplots of variable importance in the projection (VIP) values vs. fold change values indicate that change trends in the levels of ten lipids (i.e., phosphatidylcholine (PC)(34:1), PC(36:1), PC(38:6), phosphatidic acid (PA) (36:2), PA(36:3), PA(38:3), PA(38:4), PA(38:5), PA(40:5), and sphingomyelin (SM)(34:1)) in both tissues and sera from MTC patients, BTT patients, and normal individuals are significantly associated with these three types of pathophysiological status. In order to examine their diagnostic ability, 289 serum samples from 124 MTC patients, 43 BTT patients, and 122 normal controls were randomly divided into the training set and validation set. A biomarker of PC(34:1) exhibited excellent diagnostic ability to differentiate both MTC and BTT patients from normal individuals, with an area under the receiver operating characteristic (ROC) curve value of 0.984, a sensitivity of 96.4 %, and a specificity of 92.7 %. A panel which included PA(36:3) and SM(34:1) could distinguish between MTC and BTT, with an area under receiver operating characteristic curve (AUC) of 0.961, a sensitivity of 87.8 %, and a specificity of 92.9 %. It is worth noting that a panel consisting of PC(34:1), PA(36:3), and SM(34:1) could differentiate MTC patients from both BTT patients and normal individuals, with an AUC of 0.841, a sensitivity of 86.6 %, and a specificity of 75.5 %.

  13. Fourier-Transform Infrared Spectrometer

    NASA Technical Reports Server (NTRS)

    Schindler, R. A.

    1986-01-01

    Fourier-transform spectrometer provides approximately hundredfold increase in luminosity at detector plane over that achievable with older instruments of this type. Used to analyze such weak sources as pollutants and other low-concentration substances in atmosphere. Interferometer creates fringe patterns on two distinct arrays of light detectors, which observe different wavelength bands. Objective lens focuses scene on image plane, which contains optical chopper. To make instrument less susceptible to variations in scene under observation, field and detector lenses focus entrance aperture, rather that image, onto detector array.

  14. JPL Fourier transform ultraviolet spectrometer

    NASA Technical Reports Server (NTRS)

    Cageao, R. P.; Friedl, R. R.; Sander, Stanley P.; Yung, Y. L.

    1994-01-01

    The Fourier Transform Ultraviolet Spectrometer (FTUVS) is a new high resolution interferometric spectrometer for multiple-species detection in the UV, visible and near-IR. As an OH sensor, measurements can be carried out by remote sensing (limb emission and column absorption), or in-situ sensing (long-path absorption or laser-induced fluorescence). As a high resolution detector in a high repetition rate (greater than 10 kHz) LIF system, OH fluorescence can be discriminated against non-resonant background emission and laser scatter, permitting (0, 0) excitation.

  15. Fourier-transform optical microsystems

    NASA Technical Reports Server (NTRS)

    Collins, S. D.; Smith, R. L.; Gonzalez, C.; Stewart, K. P.; Hagopian, J. G.; Sirota, J. M.

    1999-01-01

    The design, fabrication, and initial characterization of a miniature single-pass Fourier-transform spectrometer (FTS) that has an optical bench that measures 1 cm x 5 cm x 10 cm is presented. The FTS is predicated on the classic Michelson interferometer design with a moving mirror. Precision translation of the mirror is accomplished by microfabrication of dovetailed bearing surfaces along single-crystal planes in silicon. Although it is miniaturized, the FTS maintains a relatively high spectral resolution, 0.1 cm-1, with adequate optical throughput.

  16. New analytical technique for establishing the quality of Soil Organic Matter affected by a wildfire. A first approach using Fourier transform ion cyclotron resonance mass spectrometry

    NASA Astrophysics Data System (ADS)

    Jiménez-Morillo, Nicasio T.; González-Pérez, José A.; Waggoner, Derek C.; Almendros, Gonzalo; González-Vila, Francisco J.; Hatcher, Patrick G.

    2016-04-01

    Introduction: Fire is one of the most important modulator factors of the environment and the forest. It is able to induce chemical and biological shifts and these, in turn, can alter the physical properties of soil. Generally, fire affects the most reactive fraction, soil organic matter (SOM) (González-Pérez et al., 2004) resulting in changes to several soil properties and functions. To study changes in SOM following a wildfire, researchers can count on several traditional as well as new analytical techniques. One of the most recently employed techniques is Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS). This new powerful ultra-high resolution mass spectral technique, together with graphic interpretation tools such as van Krevelen diagrams (Kim et al, 2003), may be used to shed light on alterations caused by the burning of SOM. The objective of this research is to study fire impacts on SOM, using a sandy soil collected under a Cork oak (Quercus suber) in Doñana National Park, Southwest Spain. that was affected by a wildfire in August 2012. Methods: The impact of fire on SOM was studied in various different sieve fractions (coarse, 1-2 mm, and fine, <0.05 mm) collected in a burned area and an adjacent unburned control site with the same physiographic conditions. Alkaline extracts of SOM from each soil sample were examined using a Bruker Daltonics 12 Tesla Apex Qe FT-ICR-MS equipped with an Apollo II ESI ion source (operating in negative ion mode). The ESI voltages were optimized for each sample, and all spectra were internally calibrated following the procedure of (Sleighter and Hatcher, 2007), after which, peaks were assigned unique molecular formulas using a MatLab script written in house by Dr. Wassim Obeid of Old Dominion University. Results: The van Krevelen diagrams together with the relative intensity of each chemical compound, both obtained by FT-ICR-MS, allowed us to assess SOM quality for each sample and size fractions. The

  17. New analytical technique for establishing the quality of Soil Organic Matter affected by a wildfire. A first approach using Fourier transform ion cyclotron resonance mass spectrometry

    NASA Astrophysics Data System (ADS)

    Jiménez-Morillo, Nicasio T.; González-Pérez, José A.; Waggoner, Derek C.; Almendros, Gonzalo; González-Vila, Francisco J.; Hatcher, Patrick G.

    2016-04-01

    Introduction: Fire is one of the most important modulator factors of the environment and the forest. It is able to induce chemical and biological shifts and these, in turn, can alter the physical properties of soil. Generally, fire affects the most reactive fraction, soil organic matter (SOM) (González-Pérez et al., 2004) resulting in changes to several soil properties and functions. To study changes in SOM following a wildfire, researchers can count on several traditional as well as new analytical techniques. One of the most recently employed techniques is Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS). This new powerful ultra-high resolution mass spectral technique, together with graphic interpretation tools such as van Krevelen diagrams (Kim et al, 2003), may be used to shed light on alterations caused by the burning of SOM. The objective of this research is to study fire impacts on SOM, using a sandy soil collected under a Cork oak (Quercus suber) in Doñana National Park, Southwest Spain. that was affected by a wildfire in August 2012. Methods: The impact of fire on SOM was studied in various different sieve fractions (coarse, 1-2 mm, and fine, <0.05 mm) collected in a burned area and an adjacent unburned control site with the same physiographic conditions. Alkaline extracts of SOM from each soil sample were examined using a Bruker Daltonics 12 Tesla Apex Qe FT-ICR-MS equipped with an Apollo II ESI ion source (operating in negative ion mode). The ESI voltages were optimized for each sample, and all spectra were internally calibrated following the procedure of (Sleighter and Hatcher, 2007), after which, peaks were assigned unique molecular formulas using a MatLab script written in house by Dr. Wassim Obeid of Old Dominion University. Results: The van Krevelen diagrams together with the relative intensity of each chemical compound, both obtained by FT-ICR-MS, allowed us to assess SOM quality for each sample and size fractions. The

  18. Applications of Fourier Transform Ion Cyclotron Resonance (FT-ICR) and Orbitrap Based High Resolution Mass Spectrometry in Metabolomics and Lipidomics

    PubMed Central

    Ghaste, Manoj; Mistrik, Robert; Shulaev, Vladimir

    2016-01-01

    Metabolomics, along with other “omics” approaches, is rapidly becoming one of the major approaches aimed at understanding the organization and dynamics of metabolic networks. Mass spectrometry is often a technique of choice for metabolomics studies due to its high sensitivity, reproducibility and wide dynamic range. High resolution mass spectrometry (HRMS) is a widely practiced technique in analytical and bioanalytical sciences. It offers exceptionally high resolution and the highest degree of structural confirmation. Many metabolomics studies have been conducted using HRMS over the past decade. In this review, we will explore the latest developments in Fourier transform mass spectrometry (FTMS) and Orbitrap based metabolomics technology, its advantages and drawbacks for using in metabolomics and lipidomics studies, and development of novel approaches for processing HRMS data. PMID:27231903

  19. IDENTIFICATION OF MICROCYSTIN TOXINS FROM A STRAIN OF MICROCYSTIS AERUGINOSA BY LIQUID CHROMATOGRAPHY INTRODUCTION INTO A HYBRID LINEAR ION TRAP-FOURIER TRANSFORM ION CYCLOTRON RESONANCE MASS SPECTROMETER

    EPA Science Inventory

    The cyclic heptapeptide microcystin toxins produced by a strain of Microcystis aeruginosa that has not been investigated previously were separated by liquid chromatography and identified by high-accuracy m/z measurements of their [M + H]+ ions and the fragment i...

  20. New aspects in fragmentation of peptide nucleic acids: comparison of positive and negative ions by electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry.

    PubMed

    Ziehe, Matthias; Grossmann, Tom N; Seitz, Oliver; Linscheid, Michael W

    2009-04-01

    The use of peptide nucleic acids (PNAs) is steadily increasing in biochemistry and diagnostics. So far, PNAs have mostly been investigated using cationic conditions in mass spectrometry. Furthermore, the use of fragmentation techniques developed for peptides and proteins like infrared multiphoton dissociation (IRMPD) and electron capture dissociation (ECD) has barely been examined. However, especially the fragmentation behavior of PNA oligomers in negative ion mode is of high importance, due to the ability to interact with nucleic acids which are almost exclusively analyzed in the negatively charged state. In the current study PNA fragmentations under cationic and anionic conditions were investigated and different fragmentation techniques like collision-induced dissociation (CID), IRMPD and ECD were applied. Especially when using CID and IRMPD, amide bonds were broken, whereas ECD resulted in the elimination of nucleobases. Differences were also observed between positive and negative ionization, while the sequence coverage for the negative ions was superior to positive ions. The fragmentation behavior using IRMPD led to almost complete sequence coverage. Additionally, in anions the interesting effect of multiple eliminations of HNCO was found. PMID:19280610

  1. Cryogenic ion chemistry and spectroscopy.

    PubMed

    Wolk, Arron B; Leavitt, Christopher M; Garand, Etienne; Johnson, Mark A

    2014-01-21

    The use of mass spectrometry in macromolecular analysis is an incredibly important technique and has allowed efficient identification of secondary and tertiary protein structures. Over 20 years ago, Chemistry Nobelist John Fenn and co-workers revolutionized mass spectrometry by developing ways to non-destructively extract large molecules directly from solution into the gas phase. This advance, in turn, enabled rapid sequencing of biopolymers through tandem mass spectrometry at the heart of the burgeoning field of proteomics. In this Account, we discuss how cryogenic cooling, mass selection, and reactive processing together provide a powerful way to characterize ion structures as well as rationally synthesize labile reaction intermediates. This is accomplished by first cooling the ions close to 10 K and condensing onto them weakly bound, chemically inert small molecules or rare gas atoms. This assembly can then be used as a medium in which to quench reactive encounters by rapid evaporation of the adducts, as well as provide a universal means for acquiring highly resolved vibrational action spectra of the embedded species by photoinduced mass loss. Moreover, the spectroscopic measurements can be obtained with readily available, broadly tunable pulsed infrared lasers because absorption of a single photon is sufficient to induce evaporation. We discuss the implementation of these methods with a new type of hybrid photofragmentation mass spectrometer involving two stages of mass selection with two laser excitation regions interfaced to the cryogenic ion source. We illustrate several capabilities of the cryogenic ion spectrometer by presenting recent applications to peptides, a biomimetic catalyst, a large antibiotic molecule (vancomycin), and reaction intermediates pertinent to the chemistry of the ionosphere. First, we demonstrate how site-specific isotopic substitution can be used to identify bands due to local functional groups in a protonated tripeptide designed to

  2. Improved precision and accuracy for high-performance liquid chromatography/Fourier transform ion cyclotron resonance mass spectrometric exact mass measurement of small molecules from the simultaneous and controlled introduction of internal calibrants via a second electrospray nebuliser.

    PubMed

    Herniman, Julie M; Bristow, Tony W T; O'Connor, Gavin; Jarvis, Jackie; Langley, G John

    2004-01-01

    The use of a second electrospray nebuliser has proved to be highly successful for exact mass measurement during high-performance liquid chromatography/Fourier transform ion cyclotron resonance mass spectrometry (HPLC/FTICRMS). Much improved accuracy and precision of mass measurement were afforded by the introduction of the internal calibration solution, thus overcoming space charge issues due to the lack of control over relative ion abundances of the species eluting from the HPLC column. Further, issues of suppression of ionisation, observed when using a T-piece method, are addressed and this simple system has significant benefits over other more elaborate approaches providing data that compares very favourably with these other approaches. The technique is robust, flexible and transferable and can be used in conjunction with HPLC, infusion or flow injection analysis (FIA) to provide constant internal calibration signals to allow routine, accurate and precise mass measurements to be recorded.

  3. Polycyclic aromatic hydrocarbons (PAHs) in ambient aerosols from Beijing: characterization of low volatile PAHs by positive-ion atmospheric pressure photoionization (APPI) coupled with Fourier transform ion cyclotron resonance.

    PubMed

    Jiang, Bin; Liang, Yongmei; Xu, Chunming; Zhang, Jingyi; Hu, Miao; Shi, Quan

    2014-05-01

    Aromatic fractions derived from aerosol samples were characterized by gas chromatography and mass spectrometry (GC-MS), high temperature simulated distillation (SIMDIS), and positive-ion atmospheric pressure photoionization (APPI) Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS), respectively. It was found that about 27 wt % compounds in aromatic fractions could not be eluted from a GC column and some large molecule PAHs were neglected in GC-MS analysis. APPI FT-ICR MS was proven to be a powerful approach for characterizing the molecular composition of aromatics, especially for the large molecular species. An aromatic sample from Beijing urban aerosol was successfully characterized by APPI FT-ICR MS. Results showed that most abundant aromatic compounds in PM2.5 (particles with aerodynamic diameter ≤ 2.5 μm) were highly condensed hydrocarbons with 4-8 aromatic rings and their homologues with very short alkyl chains. Furthermore, heteroatom-containing hydrocarbons were found as the significant components of the aromatic fractions: O1, O2, N1, and S1 class species with 10-28 DBEs (double bond equivalents) and 14-38 carbon numbers were identified by APPI FT-ICR MS. The heteroatom PAHs had similar DBEs and carbon number distribution as regular PAHs. PMID:24702199

  4. A simple scanning mirror mechanism for a Fourier transform spectrometer

    NASA Astrophysics Data System (ADS)

    Brasunas, John C.; Cushman, G. Mark

    1998-04-01

    We present a simple scanning mirror mechanism for a Fourier transform spectrometer, consisting of a voice coil actuator, a ball-bearing slide, and a single cube corner mirror or retroreflector. The use of a single cube corner reduces significantly the sensitivity of the Fourier transform spectrometer to the tilt of its moving mirror, enabling the simple mechanism. With simple velocity feedback using a linear velocity transducer, we achieve a scan speed stability of 2%-5% (root-mean-square) for scan speeds from 40 to 440 μm/s for a travel of 2.2 cm, corresponding to a spectral resolution of 0.06 cm-1. Fringe amplitude stability is about 5%. This scan mechanism was operated at standard temperature and pressure, but the relatively minute amount of lubricant in the ball-bearing slide may indicate possible operation under vacuum and/or cryogenic conditions.

  5. The Geostationary Fourier Transform Spectrometer

    NASA Technical Reports Server (NTRS)

    Key, Richard; Sander, Stanley; Eldering, Annmarie; Miller, Charles; Frankenberg, Christian; Natra, Vijay; Rider, David; Blavier, Jean-Francois; Bekker, Dmitriy; Wu, Yen-Hung

    2012-01-01

    The Geostationary Fourier Transform Spectrometer (GeoFTS) is an imaging spectrometer designed for an earth science mission to measure key atmospheric trace gases and process tracers related to climate change and human activity. The GeoFTS instrument is a half meter cube size instrument designed to operate in geostationary orbit as a secondary "hosted" payload on a commercial geostationary satellite mission. The advantage of GEO is the ability to continuously stare at a region of the earth, enabling frequent sampling to capture the diurnal variability of biogenic fluxes and anthropogenic emissions from city to continental scales. The science goal is to obtain a process-based understanding of the carbon cycle from simultaneous high spatial resolution measurements of carbon dioxide (CO2), methane (CH4), carbon monoxide (CO), and chlorophyll fluorescence (CF) many times per day in the near infrared spectral region to capture their spatial and temporal variations on diurnal, synoptic, seasonal and interannual time scales. The GeoFTS instrument is based on a Michelson interferometer design with a number of advanced features incorporated. Two of the most important advanced features are the focal plane arrays and the optical path difference mechanism. A breadboard GeoFTS instrument has demonstrated functionality for simultaneous measurements in the visible and IR in the laboratory and subsequently in the field at the California Laboratory for Atmospheric Remote Sensing (CLARS) observatory on Mt. Wilson overlooking the Los Angeles basin. A GeoFTS engineering model instrument is being developed which will make simultaneous visible and IR measurements under space flight like environmental conditions (thermal-vacuum at 180 K). This will demonstrate critical instrument capabilities such as optical alignment stability, interferometer modulation efficiency, and high throughput FPA signal processing. This will reduce flight instrument development risk and show that the Geo

  6. The Geostationary Fourier Transform Spectrometer

    NASA Technical Reports Server (NTRS)

    Key, Richard; Sander, Stanley; Eldering, Annmarie; Blavier, Jean-Francois; Bekker, Dmitriy; Manatt, Ken; Rider, David; Wu, Yen-Hung

    2012-01-01

    The Geostationary Fourier Transform Spectrometer (GeoFTS) is an imaging spectrometer designed for a geostationary orbit (GEO) earth science mission to measure key atmospheric trace gases and process tracers related to climate change and human activity. GEO allows GeoFTS to continuously stare at a region of the earth for frequent sampling to capture the variability of biogenic fluxes and anthropogenic emissions from city to continental spatial scales and temporal scales from diurnal, synoptic, seasonal to interannual. The measurement strategy provides a process based understanding of the carbon cycle from contiguous maps of carbon dioxide (CO2), methane (CH4), carbon monoxide (CO), and chlorophyll fluorescence (CF) collected many times per day at high spatial resolution (2.7kmx2.7km at nadir). The CO2/CH4/CO/CF measurement suite in the near infrared spectral region provides the information needed to disentangle natural and anthropogenic contributions to atmospheric carbon concentrations and to minimize uncertainties in the flow of carbon between the atmosphere and surface. The half meter cube size GeoFTS instrument is based on a Michelson interferometer design that uses all high TRL components in a modular configuration to reduce complexity and cost. It is self-contained and as independent of the spacecraft as possible with simple spacecraft interfaces, making it ideal to be a "hosted" payload on a commercial communications satellite mission. The hosted payload approach for measuring the major carbon-containing gases in the atmosphere from the geostationary vantage point will affordably advance the scientific understating of carbon cycle processes and climate change.

  7. Apparatus and methods for continuous beam fourier transform mass spectrometry

    DOEpatents

    McLuckey, Scott A.; Goeringer, Douglas E.

    2002-01-01

    A continuous beam Fourier transform mass spectrometer in which a sample of ions to be analyzed is trapped in a trapping field, and the ions in the range of the mass-to-charge ratios to be analyzed are excited at their characteristic frequencies of motion by a continuous excitation signal. The excited ions in resonant motions generate real or image currents continuously which can be detected and processed to provide a mass spectrum.

  8. Identification of glucosinolates in capers by LC-ESI-hybrid linear ion trap with Fourier transform ion cyclotron resonance mass spectrometry (LC-ESI-LTQ-FTICR MS) and infrared multiphoton dissociation.

    PubMed

    Bianco, Giuliana; Lelario, Filomena; Battista, Fabio Giuseppe; Bufo, Sabino A; Cataldi, Tommaso R I

    2012-09-01

    An liquid chromatography-mass spectrometry method using electrospray ionization in negative ion mode coupled with a hybrid quadrupole linear ion trap and Fourier transform ion cyclotron resonance (FTICR) mass spectrometer was applied to characterize of intact glucosinolates (GLSs) in crude sample extracts of wild bud flowers of Capparis spinosa (Capparis species, family Capparaceae). Structural information of GLSs was obtained upon precursor ions' isolation within the FTICR trapping cell and subsequent fragmentation induced by infrared multiphoton dissociation (IRMPD). Such a fragmentation was found very useful in terms of chemical identification of all precursor ions [M-H](-) including sulfur-rich GLSs reported here for the first time. Along with most common GLSs already found in capers such as glucocapparin, isopropyl/n-propyl-GLS, mercapto-glucocapparin, and two indolic GLS, i.e., 4-hydroxyglucobrassicin and glucobrassicin, the occurrence of the uncommon glycinyl-glucocapparin as well as two sulfur-rich GLSs is reported. IRMPD showed an increased selectivity towards disulfide bond cleavages with thiol migration, suggesting the side chain structure of non-targeted compounds, i.e., disulfanyl-glucocapparin and trisulfanyl-glucocapparin. Glucocapparin [2.05 ± 0.25 mg/g, dry weight (dw)] was the most abundant GLS, followed by glucobrassicin (232 ± 18 µg/g, dw) and 4-hydroxyglucobrassicin (89 ± 12 µg/g, dw). All other compounds were present at very low content ranging from 0.5 to 1.5 µg/g dw.

  9. Evaluation of a Novel Approach for Peptide Sequencing: Laser-induced Acoustic Desorption Combined with P(OCH3)2+ Chemical Ionization and Collision-activated Dissociation in a Fourier Transform Ion Cyclotron Resonance Mass Spectrometer

    PubMed Central

    Somuramasami, Jayalakshmi; Kenttämaa, Hilkka I.

    2007-01-01

    A novel mass spectrometric method has been developed for obtaining sequence information on small peptides. The peptides are desorbed as intact neutral molecules into a Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR) by means of laser-induced acoustic desorption (LIAD). Reactions of the neutral peptides with the dimethoxyphosphenium ion, P(OCH3)2+, occur predominantly by addition of the peptide to P(OCH3)2+ followed by the loss of two methanol molecules, thus yielding product ions with the composition (peptide + P − 2H)+. Upon sustained off-resonance irradiation for collision-activated dissociation (SORI-CAD), the (peptide + P − 2H)+ ions undergo successive losses of CO and NH = CHR or H2O, CO, and NH = CHR to yield sequence-related fragment ions in addition to the regular an- and bn-type ions. Under the same conditions, SORI-CAD of the analogous protonated peptides predominantly yields the regular an- and bn-type ions. The mechanisms of the reactions of peptides with P(OCH3)2+ and the dissociation of the (peptide + P − 2H)+ ions were examined by using model peptides and molecular orbital calculations. PMID:17157527

  10. Identification and fragmentation pathways of caffeine metabolites in urine samples via liquid chromatography with positive electrospray ionization coupled to a hybrid quadrupole linear ion trap (LTQ) and Fourier transform ion cyclotron resonance mass spectrometry and tandem mass spectrometry.

    PubMed

    Bianco, Giuliana; Abate, Salvatore; Labella, Cristiana; Cataldi, Tommaso R I

    2009-04-01

    Liquid chromatography (LC) with positive ion electrospray ionization (ESI+) coupled to a hybrid quadrupole linear ion trap (LTQ) and Fourier transform ion cyclotron resonance mass spectrometry (FTICRMS) was employed for the simultaneous determination of caffeine and its metabolites in human urine within a single chromatographic run. LC/ESI-FTICRMS led to the unambiguous determination of the molecular masses of the studied compounds without interference from other biomolecules. A systematic and comprehensive study of the mass spectral behaviour of caffeine and its fourteen metabolites by tandem mass spectrometry (MS/MS) was performed, through in-source ion trap collision-induced dissociation (CID) of the protonated molecules, [M+H](+). A retro-Diels-Alder (RDA) process along with ring-contraction reactions were the major fragmentation pathways observed during CID. The base peak of xanthine precursors originates from the loss of methyl isocyanate (CH(3)NCO, 57 Da) or isocyanic acid (HNCO, 43 Da), which in turn lose a CO unit. Also uric acid derivatives shared a RDA rearrangement as a common fragmentation process and a successive loss of CO(2) or CO. The uracil derivatives showed a loss of a ketene unit (CH(2)CO, 42 Da) from the protonated molecule along with the loss of H(2)O or CO. To assess the potential of the present method three established metabolite ratios to measure P450 CYP1A2, N-acetyltransferase and xanthine oxidase activities were evaluated by a number of identified metabolites from healthy human urine samples after caffeine intake. PMID:19260028

  11. Characterization by matrix-assisted laser desorption/ionization Fourier transform ion cyclotron resonance mass spectrometry of the major photoproducts of temoporfin (m-THPC) and bacteriochlorin (m-THPBC).

    PubMed

    Angotti, M; Maunit, B; Muller, J F; Bezdetnaya, L; Guillemin, F

    2001-07-01

    The photobleaching of 5,10,15,20-tetrakis(m-hydroxyphenyl)chlorin (temoporfin, m-THPC) and 5,10,15,20-tetrakis(m-hydroxyphenyl)bacteriochlorin (bacteriochlorin, m-THPBC) was studied in ethanol-water (1 : 99, v/v) and in physiological medium (phosphate-buffered saline, PBS) with or without fetal calf serum (FCS). m-THPC solution was irradiated with the laser radiation of 650 nm, whereas m-THPBC solution underwent two consecutive irradiations at 532 and 650 nm. The photoproducts were characterized by UV-visible absorption spectrophotometry and by matrix-assisted laser desorption/ionization (MALDI) coupled with Fourier transform ion cyclotron resonance mass spectrometry (FTICRMS). Independent of the solvent used, the phototransformation of either photosensitizer yielded the formation of 5,10,15,20-tetrakis (m-hydroxyphenyl)porphyrin (m-THPP) through a major dehydrogenation process. PMID:11473406

  12. Electronically-Scanned Fourier-Transform Spectrometer

    NASA Technical Reports Server (NTRS)

    Breckinridge, J. B.; Ocallaghan, F. G.

    1984-01-01

    Instrument efficient, lightweight, and stable. Fourier-transform spectrometer configuration uses electronic, instead of mechanical, scanning. Configuration insensitive to vibration-induced sampling errors introduced into mechanically scanned systems.

  13. Reactions of metal ions and their clusters in the gas phase using laser ionization: Fourier transform mass spectrometry. Progress report, February 1, 1992--January 31, 1993

    SciTech Connect

    Freiser, B.S.

    1992-11-01

    This report focuses on three areas we have made substantial new progress in over the past several months: (1) Infrared multiphoton photoinduced ion molecule reactions; (2) The use of SF{sub 6} to detect excited state metal ion behavior; and (3) Cluster ion chemistry.

  14. Imaging Fourier Transform Spectroscopy from a Space Based Platform -- The Herschel/SPIRE Fourier Transform Spectrometer

    NASA Astrophysics Data System (ADS)

    Spencer, Locke Dean

    The Herschel Space Observatory (Herschel), a flagship mission of the European Space Agency (ESA), is comprised of three cryogenically cooled instruments commissioned to explore the far-infrared/submillimetre universe. Herschel's remote orbit at the second Lagrangian point (L2) of the Sun-Earth system, and its cryogenic payload, impose a need for thorough instrument characterization and rigorous testing as there will be no possibility for any servicing after launch. The Spectral and Photometric Imaging Receiver (SPIRE) is one of the instrument payloads aboard Herschel and consists of a three band imaging photometer and a two band imaging spectrometer. The imaging spectrometer on SPIRE consists of a Mach-Zehnder (MZ)-Fourier transform spectrometer (FTS) coupled with bolometric detector arrays to form an imaging FTS (IFTS). This thesis presents experiments conducted to verify the performance of an IFTS system from a space based platform, Le. the use of the SPIRE IFTS within the Herschel space observatory. Prior to launch, the SPIRE instrument has undergone a series of performance verification tests conducted at the Rutherford Appleton Laboratory (RAL) near Oxford, UK. Canada is involved in the SPIRE project through provision of instrument development hardware and software, mission flight software, and support personnel. Through this thesis project I have been stationed at RAL for a period spanning fifteen months to participate in the development, performance verification, and characterization of both the SPIRE FTS and photometer instruments. This thesis discusses Fourier transform spectroscopy and related FTS data processing (Chapter 2). Detailed discussions are included on the spectral phase related to the FTS beamsplitter (Chapter 3), the imaging aspects of the SPIRE IFTS instrument (Chapter 4), and the noise characteristics of the SPIRE bolometer detector arrays as measured using the SPIRE IFTS (Chapter 5). This thesis presents results from experiments performed

  15. Sialylation analysis of O-glycosylated sialylated peptides from urine of patients suffering from Schindler's disease by Fourier transform ion cyclotron resonance mass spectrometry and sustained off-resonance irradiation collision-induced dissociation.

    PubMed

    Froesch, Martin; Bindila, Laura; Zamfir, Alina; Peter-Katalinić, Jasna

    2003-01-01

    A strategy based on Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) for screening of complex glycoconjugate mixtures containing O-linked glycopeptides and O-glycosylated amino acids with alpha-N-acetylgalactosaminyl residues is presented. To detect and identify O-glycoforms present in urine of patients suffering from hereditary N-acetylhexosaminidase deficiency (known as Schindler's disease), present at 100 times higher concentrations than in urine of healthy controls, new accurate methods for mapping and sequencing were required. In the mass spectrometric analysis particular attention has to be paid to original sialylation patterns, because of the potential lability of the sialic acid moiety during the desorption/ionization process. Negative ion nanoelectrospray ionization (nanoESI) FTICR-MS at 9.4 T is shown here to represent a method of choice for identification of single components in such complex glycomixtures due to high resolution and mass accuracy. By optimization of sustained off-resonance irradiation collision-induced dissociation tandem mass spectrometry (SORI-CID-MS(2)) in the negative ion mode, the type and sequence of the sialylated glycopeptide components were determined from their fragmentation patterns. Additionally, implementation of SORI-CID-MS(3) provides detailed information for sialylation analysis. The potential diagnostic value of this approach is discussed.

  16. Reactions of metal ions and their clusters in the gas phase using laser ionization--Fourier transform mass spectrometry. Progress report, February 1, 1990--January 31, 1991

    SciTech Connect

    Freiser, B.S.

    1990-09-01

    Carbon clusters of the form C{sub N}{sup {minus}} are observed at least out to N = 30 confirming that cluster formation is occurring in the high pressure ``waiting room`` of the supersonic cluster source. This can be stated unequivocally, since only up to N = 13 is observed by direct laser desorption of a carbon target in the absence of supersonic expansion. Currently underway is a systematic investigation of a wide variety of M{sup +}-C{sub n}H{sub 2n} species with n = 2--10 and M = first and second row transition metal ions. In addition we will shortly apply this methodology to doubly charged ions and metal cluster ions. All indications are that this area will be highly productive.

  17. Topics In Chemical Instrumentation: Fourier Transformations for Chemists Part I. Introduction to the Fourier Transform.

    ERIC Educational Resources Information Center

    Glasser, L.

    1987-01-01

    This paper explores how Fourier Transform (FT) mimics spectral transformation, how this property can be exploited to advantage in spectroscopy, and how the FT can be used in data treatment. A table displays a number of important FT serial/spectral pairs related by Fourier Transformations. A bibliography and listing of computer software related to…

  18. Experimental Investigations of the Internal Energy of Molecules Evaporated via Laser-induced Acoustic Desorption into a Fourier-transform Ion Cyclotron Resonance Mass Spectrometer (LIAD/FT-ICR)

    PubMed Central

    Shea, Ryan C.; Petzold, Christopher J.; Liu, Ji-ang; Kenttämaa, Hilkka I.

    2008-01-01

    The internal energy of neutral gas-phase organic and biomolecules, evaporated by means of laser-induced acoustic desorption (LIAD) into a Fourier-transform ion cyclotron resonance mass spectrometer (FT-ICR), was investigated through several experimental approaches. The desorbed molecules were demonstrated not to undergo degradation during the desorption process by collecting LIAD-evaporated molecules and subjecting them to analysis by electrospray ionization/quadrupole ion trap mass spectrometry. Previously established gas-phase basicity (GB) values were remeasured for LIAD-evaporated organic molecules and biomolecules with the use of the bracketing method. No endothermic reactions were observed. The remeasured basicity values are in close agreement with the values reported in the literature. The amount of internal energy deposited during LIAD is concluded to be less than a few kcal/mol. Chemical ionization with a series of proton transfer reagents was employed to obtain a breakdown curve for a protonated dipeptide, val-pro, evaporated by LIAD. Comparison of this breakdown curve with a previously published analogous curve obtained by using substrate-assisted laser desorption (SALD) to evaporate the peptide suggests that the molecules evaporated via LIAD have less internal energy than those evaporated via SALD. PMID:17263513

  19. Fast Fourier Transform algorithm design and tradeoffs

    NASA Technical Reports Server (NTRS)

    Kamin, Ray A., III; Adams, George B., III

    1988-01-01

    The Fast Fourier Transform (FFT) is a mainstay of certain numerical techniques for solving fluid dynamics problems. The Connection Machine CM-2 is the target for an investigation into the design of multidimensional Single Instruction Stream/Multiple Data (SIMD) parallel FFT algorithms for high performance. Critical algorithm design issues are discussed, necessary machine performance measurements are identified and made, and the performance of the developed FFT programs are measured. Fast Fourier Transform programs are compared to the currently best Cray-2 FFT program.

  20. Evaluation of combined matrix-assisted laser desorption/ionization time-of-flight and matrix-assisted laser desorption/ionization Fourier transform ion cyclotron resonance mass spectrometry experiments for peptide mass fingerprinting analysis.

    PubMed

    da Silva, David; Wasselin, Thierry; Carré, Vincent; Chaimbault, Patrick; Bezdetnaya, Lina; Maunit, Benoît; Muller, Jean-François

    2011-07-15

    Peptide Mass Fingerprinting (PMF) is still of significant interest in proteomics because it allows a large number of complex samples to be rapidly screened and characterized. The main part of post-translational modifications is generally preserved. In some specific cases, PMF suffers from ambiguous or unsuccessful identification. In order to improve its reliability, a combined approach using matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOFMS) and matrix-assisted laser desorption/ionization Fourier transform ion cyclotron resonance mass spectrometry (MALDI-FTICRMS) was evaluated. The study was carried out on bovine serum albumin (BSA) digest. The influence of several important parameters (the matrix, the sample preparation method, the amount of the analyte) on the MOWSE score and the protein sequence coverage were evaluated to allow the identification of specific effects. A careful investigation of the sequence coverage obtained by each kind of experiment ensured the detection of specific peptides for each experimental condition. Results highlighted that DHB-FTICRMS and DHB- or CHCA-TOFMS are the most suited combinations of experimental conditions to achieve PMF analysis. The association (convolution) of the data obtained by each of these techniques ensured a significant increase in the MOWSE score and the protein sequence coverage.

  1. Screening of key antioxidant compounds of longan (Dimocarpus longan Lour.) seed extract by combining online fishing/knockout, activity evaluation, Fourier transform ion cyclotron resonance mass spectrometry, and high-performance liquid chromatography electrospray ionization mass spectrometry methods.

    PubMed

    Chen, Jinyu; Ge, Zhen-Zhen; Zhu, Wei; Xu, Ze; Li, Chun-Mei

    2014-10-01

    To figure out the key phenolic compounds accounting for the antioxidant effects of longan (Dimocarpus longan Lour.) seed extract, online fishing/knockout method, activity evaluation assays, Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS), and high-performance liquid chromatography electrospray ionization mass spectrometry (HPLC-ESI-MS) analysis were used jointly for the first time. p-Coumaric acid-glycoside, (S)-flavogallonic acid, ellagic acid derivative, and methyl-ellagic acid glucopyranoside were first identified in longan seeds. In addition, our study revealed that ellagic acid as well as its derivative and p-coumaric acid-glycoside had important contribution to the potent antioxidant activity of longan seed extract, while gallic acid, corilagin, (S)-flavogallonic acid, methyl-ellagic acid glucopyranoside, and ethyl gallate showed very little contribution to the total antioxidant activity of longan seed extract. The combining use of the online fishing/knockout method, activity evaluation assays, FT-ICR-MS, and HPLC-ESI-MS analysis is a useful and simple strategy for screening of key bioactive compounds from complex extracts.

  2. Enumeration of non-labile oxygen atoms in dissolved organic matter by use of ¹⁶O/ ¹⁸O exchange and Fourier transform ion-cyclotron resonance mass spectrometry.

    PubMed

    Kostyukevich, Yury; Kononikhin, Alexey; Zherebker, Alexander; Popov, Igor; Perminova, Irina; Nikolaev, Eugene

    2014-10-01

    We report a simple approach for enumeration of non-labile oxygen atoms in individual molecules of dissolved organic matter (DOM), using acid-catalyzed (16)O/(18)O exchange and ultrahigh-resolution Fourier-transform ion-cyclotron-resonance mass spectrometry (FTICR-MS). We found that by dissolving DOM in H2 (18)O at 95 °C for 20 days it is possible to replace all oxygen atoms of DOM molecules (excluding oxygen from ether groups) with (18)O. The number of exchanges in each molecule can be determined using high-resolution FTICR. Using the proposed method we identified the number of non-labile oxygen atoms in 231 molecules composing DOM. Also, using a previously developed hydrogen-deuterium (H/D)-exchange approach we identified the number of labile hydrogen atoms in 450 individual molecular formulas. In addition, we observed that several backbone hydrogen atoms can be exchanged for deuterium under acidic conditions. The method can be used for structural and chemical characterization of individual DOM molecules, comparing different DOM samples, and investigation of biological pathways of DOM in the environment.

  3. Identification of active compounds and their metabolites by high-performance liquid chromatography/electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry from Xiao-xu-ming decoction (XXMD).

    PubMed

    Wang, Yilin; Ding, Chunguang; Du, Kehe; Xiao, Yao; Wu, Caisheng; Zhang, Jinlan; Qin, Hailin; Du, Guanhua

    2009-09-01

    Xiao-xu-ming decoction (XXMD) prescription is a traditional Chinese prescription that has been widely used to treat theoplegia and the sequela of theoplegia. Modern pharmacological research has also indicated that the active fraction from XXMD is able to treat cardiovascular diseases and Alzheimer's disease. In the study reported here, high-performance liquid chromatography coupled with Fourier transform ion cyclotron resonance mass spectrometry (HPLC/FTICR-MS) was developed to identify active compounds and their metabolites after oral administration of active fraction from Xiao-xu-ming decoction to rats, using parent mass list triggered data-dependent multiple-stage mass analysis at a resolving power of 100,000 in the external calibration mode. The mass accuracies obtained for full-scan MS were within 2 ppm in most cases. Fifteen constituents were identified in the active fraction from XXMD and the biological samples of rats. The fragmentation behaviors of these constituents were summarized which would be helpful for structural characterization. The profiles of the constituents in the active fraction and biological samples of rats were obtained which provided us with much information for a better understanding of the chemical basis of the pharmacologic actions of XXMD.

  4. Ultrafast Fourier-transform parallel processor

    SciTech Connect

    Greenberg, W.L.

    1980-04-01

    A new, flexible, parallel-processing architecture is developed for a high-speed, high-precision Fourier transform processor. The processor is intended for use in 2-D signal processing including spatial filtering, matched filtering and image reconstruction from projections.

  5. Fourier transform infrared imaging of bone.

    PubMed

    Paschalis, Eleftherios P

    2012-01-01

    Fourier transform infrared imaging (FTIRI) is a technique that can be used to analyze the material properties of bone using tissue sections. In this chapter I describe the basic principles of FTIR and the methods for capturing and analyzing FTIR images in bone sections.

  6. A Primer of Fourier Transform NMR.

    ERIC Educational Resources Information Center

    Macomber, Roger S.

    1985-01-01

    Fourier transform nuclear magnetic resonance (NMR) is a new spectroscopic technique that is often omitted from undergraduate curricula because of lack of instructional materials. Therefore, information is provided to introduce students to the technique of data collection and transformation into the frequency domain. (JN)

  7. Pseudochromatic encoding fractional Fourier transform rainbow hologram

    NASA Astrophysics Data System (ADS)

    Guo, Yongkang; Huang, Qizhong; Du, Jinglei

    1998-08-01

    The FRTH is presented in this paper and its properties are discussed. Then we make a pseudo chromatic encoding fractional Fourier transform rainbow hologram, based on its specialty in its reconstruction and that the encoding color has relationship with the order of the reconstruction FRT system, a new type of anti-counterfeiting hologram is introduced.

  8. Fourier transform infrared spectrometery: an undergraduate experiment

    NASA Astrophysics Data System (ADS)

    Lerner, L.

    2016-11-01

    Simple apparatus is developed, providing undergraduate students with a solid understanding of Fourier transform (FT) infrared (IR) spectroscopy in a hands on experiment. Apart from its application to measuring the mid-IR spectra of organic molecules, the experiment introduces several techniques with wide applicability in physics, including interferometry, the FT, digital data analysis, and control theory.

  9. Demystification of the geometric Fourier transforms

    NASA Astrophysics Data System (ADS)

    Bujack, Roxana; Scheuermann, Gerik; Hitzer, Eckhard

    2013-10-01

    As it will turn out in this paper, the recent hype about most of the Clifford Fourier transforms is not thoroughly worth the pain. Almost every one that has a real application is separable and these transforms can be decomposed into a sum of real valued transforms with constant multivecor factors. This fact makes their interpretation, their analysis, and their implementation almost trivial.

  10. Livermore Imaging Fourier Transform Infrared Spectrometer (LIFTIRS)

    SciTech Connect

    Carter, M.R.; Bennett, C.L.; Fields, D.J.; Lee, F.D.

    1995-05-10

    Lawrence Livermore National Laboratory is currently operating a hyperspectral imager, the Livermore Imaging Fourier Transform Infrared Spectrometer (LIFTIRS). This instrument is capable of operating throughout the infrared spectrum from 3 to 12.5 {mu}m with controllable spectral resolution. In this presentation we report on it`s operating characteristics, current capabilities, data throughput and calibration issues.

  11. Fourier Transform and Reflective Imaging Pyrometry

    SciTech Connect

    Stevens, G. D.

    2011-07-01

    A stationary Fourier transform pyrometer was used to record mid-wavelength IR spectra in dynamic shock experiments. The gated-IR camera used with this system was also used to record images of light produced and light reflected from shocked metals in order to constrain the dynamic emissivity and provide temperature estimates. This technique will be referred to as reflective imaging pyrometry.

  12. On a cryogenic noble gas ion catcher

    NASA Astrophysics Data System (ADS)

    Dendooven, P.; Purushothaman, S.; Gloos, K.

    2006-03-01

    In situ purification of the gas used as stopping medium in a noble gas ion catcher by operating the device at low temperatures of 60-150 K was investigated. Alpha-decay recoil ions from a 223Ra source served as energetic probes. The combined ion survival and transport efficiencies for 219Rn ions saturated below about 90 K, reaching 28.7(17)% in helium, 22.1(13)% in neon, and 17.0(10)% in argon. These values may well reflect the charge exchange and stripping cross-sections during the slowing down of the ions, and thus represent a fundamental upper limit for the efficiency of noble gas ion catcher devices. We suggest the cryogenic noble gas ion catcher as a technically simpler alternative to the ultra-high purity noble gas ion catcher operating at room temperature.

  13. Implementation of quantum and classical discrete fractional Fourier transforms

    PubMed Central

    Weimann, Steffen; Perez-Leija, Armando; Lebugle, Maxime; Keil, Robert; Tichy, Malte; Gräfe, Markus; Heilmann, René; Nolte, Stefan; Moya-Cessa, Hector; Weihs, Gregor; Christodoulides, Demetrios N.; Szameit, Alexander

    2016-01-01

    Fourier transforms, integer and fractional, are ubiquitous mathematical tools in basic and applied science. Certainly, since the ordinary Fourier transform is merely a particular case of a continuous set of fractional Fourier domains, every property and application of the ordinary Fourier transform becomes a special case of the fractional Fourier transform. Despite the great practical importance of the discrete Fourier transform, implementation of fractional orders of the corresponding discrete operation has been elusive. Here we report classical and quantum optical realizations of the discrete fractional Fourier transform. In the context of classical optics, we implement discrete fractional Fourier transforms of exemplary wave functions and experimentally demonstrate the shift theorem. Moreover, we apply this approach in the quantum realm to Fourier transform separable and path-entangled biphoton wave functions. The proposed approach is versatile and could find applications in various fields where Fourier transforms are essential tools. PMID:27006089

  14. Implementation of quantum and classical discrete fractional Fourier transforms

    NASA Astrophysics Data System (ADS)

    Weimann, Steffen; Perez-Leija, Armando; Lebugle, Maxime; Keil, Robert; Tichy, Malte; Gräfe, Markus; Heilmann, René; Nolte, Stefan; Moya-Cessa, Hector; Weihs, Gregor; Christodoulides, Demetrios N.; Szameit, Alexander

    2016-03-01

    Fourier transforms, integer and fractional, are ubiquitous mathematical tools in basic and applied science. Certainly, since the ordinary Fourier transform is merely a particular case of a continuous set of fractional Fourier domains, every property and application of the ordinary Fourier transform becomes a special case of the fractional Fourier transform. Despite the great practical importance of the discrete Fourier transform, implementation of fractional orders of the corresponding discrete operation has been elusive. Here we report classical and quantum optical realizations of the discrete fractional Fourier transform. In the context of classical optics, we implement discrete fractional Fourier transforms of exemplary wave functions and experimentally demonstrate the shift theorem. Moreover, we apply this approach in the quantum realm to Fourier transform separable and path-entangled biphoton wave functions. The proposed approach is versatile and could find applications in various fields where Fourier transforms are essential tools.

  15. Quantitative Analysis of Long Chain Fatty Acids Present in a Type I Kerogen Using Electrospray Ionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry: Compared with BF3/MeOH Methylation/GC-FID

    NASA Astrophysics Data System (ADS)

    Kamga, Albert W.; Behar, Fancoise; Hatcher, Patrick G.

    2014-05-01

    Long chain fatty acids (LCFAs) are present in various natural samples and are easily detectable using electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI-FT-ICR-MS) in negative ion mode. The capability of the ESI-FT-ICR-MS for quantifying LCFAs was evaluated by performing a standard addition followed by an internal standard methodology to several kerogen extracts using n-C20 fatty acid as standard. As the concentration of the standard increased, the magnitude of its peak ( m/z 311.29525) increased linearly but with two separate slopes, leaving the entire mass spectra relatively unchanged, which shows evidence of reproducibility. Response factors of other LCFAs are obtained using a standard addition approach. We employed five LCFA standards ( n-C15, n-C19, n-C24, n-C26, and n-C30) with different carbon numbers. This allowed us to determine the response factor of all fatty acids (with carbon number between 15 and 30) by plotting the slope of each standard versus its carbon number. With the observed response factors and use of the internal standard, the concentrations of LCFAs in four kerogen extracts were measured by ESI-FT-ICR-MS and compared with those from GC-FID. The carbon number distribution obtained by ESI-FT-ICR-MS matched well the GC-FID distribution (5%-50%) with the exception of C16 and C18, considering that ESI-FT-ICR-MS does not differentiate between normal and branched LCFAs, whereas GC-FID does. This allows one to quantitatively compare samples with a relatively similar matrix for specific compounds such as LCFAs with no need of time-consuming derivatization procedures. Moreover, the calibration can be extended to higher carbon numbers with ESI-FT-ICR-MS, beyond the capabilities of GC/MS.

  16. Fractional-Fourier-transform calculation through the fast-Fourier-transform algorithm

    NASA Astrophysics Data System (ADS)

    García, Javier; Mas, David; Dorsch, Rainer G.

    1996-12-01

    A method for the calculation of the fractional Fourier transform (FRT) by means of the fast Fourier transform (FFT) algorithm is presented. The process involves mainly two FFT s in cascade; thus the process has the same complexity as this algorithm. The method is valid for fractional orders varying from 1 to 1. Scaling factors for the FRT and Fresnel diffraction when calculated through the FFT are discussed.

  17. Electro-optic Imaging Fourier Transform Spectrometer

    NASA Technical Reports Server (NTRS)

    Chao, Tien-Hsin

    2005-01-01

    JPL is developing an innovative compact, low mass, Electro-Optic Imaging Fourier Transform Spectrometer (E-O IFTS) for hyperspectral imaging applications. The spectral region of this spectrometer will be 1 - 2.5 micron (1000-4000/cm) to allow high-resolution, high-speed hyperspectral imaging applications. One application will be the remote sensing of the measurement of a large number of different atmospheric gases simultaneously in the same airmass. Due to the use of a combination of birefringent phase retarders and multiple achromatic phase switches to achieve phase delay, this spectrometer is capable of hyperspectral measurements similar to that of the conventional Fourier transform spectrometer but without any moving parts. In this paper, the principle of operations, system architecture and recent experimental progress will be presented.

  18. Electro-optic Imaging Fourier Transform Spectrometer

    NASA Technical Reports Server (NTRS)

    Chao, Tien-Hsin

    2005-01-01

    JPL is developing an innovative compact, low mass, Electro-Optic Imaging Fourier Transform Spectrometer (E-0IFTS) for hyperspectral imaging applications. The spectral region of this spectrometer will be 1 - 2.5 pm (1000 -4000 cm-') to allow high-resolution, high-speed hyperspectral imaging applications [l-51. One application will be theremote sensing of the measurement of a large number of different atmospheric gases simultaneously in the sameairmass. Due to the use of a combination of birefiingent phase retarders and multiple achromatic phase switches toachieve phase delay, this spectrometer is capable of hyperspectral measurements similar to that of the conventionalFourier transform spectrometer but without any moving parts. In this paper, the principle of operations, systemarchitecture and recent experimental progress will be presen.

  19. Hyphenation of Thermal Analysis to Ultrahigh-Resolution Mass Spectrometry (Fourier Transform Ion Cyclotron Resonance Mass Spectrometry) Using Atmospheric Pressure Chemical Ionization For Studying Composition and Thermal Degradation of Complex Materials.

    PubMed

    Rüger, Christopher P; Miersch, Toni; Schwemer, Theo; Sklorz, Martin; Zimmermann, Ralf

    2015-07-01

    In this study, the hyphenation of a thermobalance to an ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometer (UHR FTICR MS) is presented. Atmospheric pressure chemical ionization (APCI) is used for efficient ionization. The evolved gas analysis (EGA), using high-resolution mass spectrometry allows the time-resolved molecular characterization of thermally induced processes in complex materials or mixtures, such as biomass or crude oil. The most crucial part of the setup is the hyphenation between the thermobalance and the APCI source. Evolved gases are forced to enter the atmospheric pressure ionization interface of the MS by applying a slight overpressure at the thermobalance side of the hyphenation. Using the FTICR exact mass data, detailed chemical information is gained by calculation of elemental compositions from the organic species, enabling a time and temperature resolved, highly selective detection of the evolved species. An additional selectivity is gained by the APCI ionization, which is particularly sensitive toward polar compounds. This selectivity on the one hand misses bulk components of petroleum samples such as alkanes and does not deliver a comprehensive view but on the other hand focuses particularly on typical evolved components from biomass samples. As proof of principle, the thermal behavior of different fossil fuels: heavy fuel oil, light fuel oil, and a crude oil, and different lignocellulosic biomass, namely, beech, birch, spruce, ash, oak, and pine as well as commercial available softwood and birch-bark pellets were investigated. The results clearly show the capability to distinguish between certain wood types through their molecular patterns and compound classes. Additionally, typical literature known pyrolysis biomass marker were confirmed by their elemental composition, such as coniferyl aldehyde (C10H10O3), sinapyl aldehyde (C11H12O4), retene (C18H18), and abietic acid (C20H30O2). PMID:26024433

  20. Pathway Confirmation and Flux Analysis of Central Metabolic Pathways in Desulfovibrio vulgaris Hildenborough using Gas Chromatography-Mass Spectrometry and Fourier Transform-Ion Cyclotron Resonance Mass Spectrometry▿ †

    PubMed Central

    Tang, Yinjie; Pingitore, Francesco; Mukhopadhyay, Aindrila; Phan, Richard; Hazen, Terry C.; Keasling, Jay D.

    2007-01-01

    Flux distribution in central metabolic pathways of Desulfovibrio vulgaris Hildenborough was examined using 13C tracer experiments. Consistent with the current genome annotation and independent evidence from enzyme activity assays, the isotopomer results from both gas chromatography-mass spectrometry (GC-MS) and Fourier transform-ion cyclotron resonance mass spectrometry (FT-ICR MS) indicate the lack of an oxidatively functional tricarboxylic acid (TCA) cycle and an incomplete pentose phosphate pathway. Results from this study suggest that fluxes through both pathways are limited to biosynthesis. The data also indicate that >80% of the lactate was converted to acetate and that the reactions involved are the primary route of energy production [NAD(P)H and ATP production]. Independently of the TCA cycle, direct cleavage of acetyl coenzyme A to CO and 5,10-methyl tetrahydrofuran also leads to production of NADH and ATP. Although the genome annotation implicates a ferredoxin-dependent oxoglutarate synthase, isotopic evidence does not support flux through this reaction in either the oxidative or the reductive mode; therefore, the TCA cycle is incomplete. FT-ICR MS was used to locate the labeled carbon distribution in aspartate and glutamate and confirmed the presence of an atypical enzyme for citrate formation suggested in previous reports [the citrate synthesized by this enzyme is the isotopic antipode of the citrate synthesized by the (S)-citrate synthase]. These findings enable a better understanding of the relation between genome annotation and actual metabolic pathways in D. vulgaris and also demonstrate that FT-ICR MS is a powerful tool for isotopomer analysis, overcoming the problems with both GC-MS and nuclear magnetic resonance spectroscopy. PMID:17114264

  1. Hyphenation of Thermal Analysis to Ultrahigh-Resolution Mass Spectrometry (Fourier Transform Ion Cyclotron Resonance Mass Spectrometry) Using Atmospheric Pressure Chemical Ionization For Studying Composition and Thermal Degradation of Complex Materials.

    PubMed

    Rüger, Christopher P; Miersch, Toni; Schwemer, Theo; Sklorz, Martin; Zimmermann, Ralf

    2015-07-01

    In this study, the hyphenation of a thermobalance to an ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometer (UHR FTICR MS) is presented. Atmospheric pressure chemical ionization (APCI) is used for efficient ionization. The evolved gas analysis (EGA), using high-resolution mass spectrometry allows the time-resolved molecular characterization of thermally induced processes in complex materials or mixtures, such as biomass or crude oil. The most crucial part of the setup is the hyphenation between the thermobalance and the APCI source. Evolved gases are forced to enter the atmospheric pressure ionization interface of the MS by applying a slight overpressure at the thermobalance side of the hyphenation. Using the FTICR exact mass data, detailed chemical information is gained by calculation of elemental compositions from the organic species, enabling a time and temperature resolved, highly selective detection of the evolved species. An additional selectivity is gained by the APCI ionization, which is particularly sensitive toward polar compounds. This selectivity on the one hand misses bulk components of petroleum samples such as alkanes and does not deliver a comprehensive view but on the other hand focuses particularly on typical evolved components from biomass samples. As proof of principle, the thermal behavior of different fossil fuels: heavy fuel oil, light fuel oil, and a crude oil, and different lignocellulosic biomass, namely, beech, birch, spruce, ash, oak, and pine as well as commercial available softwood and birch-bark pellets were investigated. The results clearly show the capability to distinguish between certain wood types through their molecular patterns and compound classes. Additionally, typical literature known pyrolysis biomass marker were confirmed by their elemental composition, such as coniferyl aldehyde (C10H10O3), sinapyl aldehyde (C11H12O4), retene (C18H18), and abietic acid (C20H30O2).

  2. Fourier transform infrared spectroscopy of deuterated proteins

    NASA Astrophysics Data System (ADS)

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

    2008-08-01

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

  3. Electro-optic imaging Fourier transform spectrometer

    NASA Technical Reports Server (NTRS)

    Chao, Tien-Hsin (Inventor); Znod, Hanying (Inventor)

    2009-01-01

    An Electro-Optic Imaging Fourier Transform Spectrometer (EOIFTS) for Hyperspectral Imaging is described. The EOIFTS includes an input polarizer, an output polarizer, and a plurality of birefringent phase elements. The relative orientations of the polarizers and birefringent phase elements can be changed mechanically or via a controller, using ferroelectric liquid crystals, to substantially measure the spectral Fourier components of light propagating through the EIOFTS. When achromatic switches are used as an integral part of the birefringent phase elements, the EIOFTS becomes suitable for broadband applications, with over 1 micron infrared bandwidth.

  4. Advanced Techniques for Fourier Transform Wavefront Reconstruction

    SciTech Connect

    Poyneer, L A

    2002-08-05

    The performance of Fourier transform (FT) reconstructors in large adaptive optics systems with Shack-Hartmann sensors and a deformable mirror is analyzed. FT methods, which are derived for point-based geometries, are adapted for use on the continuous systems. Analysis and simulation show how to compensate for effects such as misalignment of the deformable mirror and wavefront sensor gain. Further filtering methods to reduce noise and improve performance are presented. All these modifications can be implemented at the filtering stage, preserving the speed of FT reconstruction. Simulation of a large system shows how compensated FT methods can have equivalent or better performance to slower vector-matrix-multiply reconstructions.

  5. Compact Fourier transform spectrometer without moving parts

    NASA Astrophysics Data System (ADS)

    Huang, Chu-Yu; Estroff, B.; Wang, Wei-Chih

    2012-04-01

    Fourier transform spectroscopy (FTS) is a potent analytical tool for chemical and biological analysis, but is limited by system size, expense, and robustness. To make FTS technology more accessible, we present a compact, inexpensive FTS system based on a novel liquid crystal (LC) interferometer. This design is unique because the optical path difference (OPD) is controlled by voltage applied to the LC cell. The OPD is further improved by reflecting the polarized incident light through the LC several times before reaching the second polarizer and measurement. This paper presents the theoretical model and numerical simulations for the liquid crystal Fourier transform spectrometer (LCFTS), and experimental results from the prototype. Based on the experimental results, the LCFTS performs in accordance with the theoretical predictions, achieving a maximum OPD of 210μm and a resolution of 1nm at a wavelength of 630nm. The instrumental response refresh rate is just under 1 second. Absorbance measurements were conducted for single and mixed solutions of deionized water and isopropyl alcohol, demonstrating agreement with a commercial system and literature values. We also present the LCFTS transmission spectra for varying concentrations of potassium permanganate to show system sensitivity.

  6. The PROSAIC Laplace and Fourier Transform

    SciTech Connect

    Smith, G.A.

    1994-11-01

    Integral Transform methods play an extremely important role in many branches of science and engineering. The ease with which many problems may be solved using these techniques is well known. In Electrical Engineering especially, Laplace and Fourier Transforms have been used for a long time as a way to change the solution of differential equations into trivial algebraic manipulations or to provide alternate representations of signals and data. These techniques, while seemingly overshadowed by today`s emphasis on digital analysis, still form an invaluable basis in the understanding of systems and circuits. A firm grasp of the practical aspects of these subjects provides valuable conceptual tools. This tutorial paper is a review of Laplace and Fourier Transforms from an applied perspective with an emphasis on engineering applications. The interrelationship of the time and frequency domains will be stressed, in an attempt to comfort those who, after living so much of their lives in the time domain, find thinking in the frequency domain disquieting.

  7. 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.

  8. 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.

  9. Fourier transform spectrometer optimal design considerations

    NASA Astrophysics Data System (ADS)

    Macoy, Norman H.

    1999-10-01

    The systems engineering aspects of evolving and developing the optimal design for Fourier transform interferometers are presented in this paper. A Fourier transform spectrometer (FTS) is a versatile electro-optical sensor for remote sensing, hyperspectral imaging, and laboratory chemical kinetics. Principal features include broad spectral coverage and high spectral resolution (Fellgate advantage) and high throughput (Jacquinot advantage). Due to its versatility, across various requirements, e.g. (resolution, bandwidth and aperture) sensor architecture contains an N-dimensional parametric trade matrix that needs to be readily assessed. Specifically considered are the logical steps utilized to flow down primary (customer) requirements and specifications to secondary (derived) requirements. Configurational aspects, generic trades, and parametric selections are emphasized for non-imagers as well as for imaging FTS. With an appropriately designed robust sensor, the noise equivalent spectral radiance or NE(Delta) N performance will be largely dictated by the scene and the instrument background flux. The performance will not be dictated by noise terms associated with interferogram encoding and signal handling. The mathematical formalism of interferometric error source types and photon limited design expressions are presented. The composition of these expressions are examined from the points of view of optical band limiting and some useful trade rules parametrically relating scan time and S/N to spectral resolution. For a well designed and executed interferometer, typical performance data are presented in terms of modulation index, calibrated radiometric atmospheric spectral signatures, and atmospheric spectral signatures for two spectral resolutions.

  10. Advanced characterisation of organic matter in oil sands and tailings sands used for land reclamation by Fourier transform-ion cyclotron resonance-mass spectrometry (FT-ICR-MS)

    NASA Astrophysics Data System (ADS)

    Noah, M.; Vieth-Hillebrand, A.; Wilkes, H.

    2012-04-01

    subsequent separation into asphaltenes, aliphatic hydrocarbons, aromatic hydrocarbons, neutral nitrogen, sulphur, oxygen (NSO) compounds and carboxylic acids. The asphaltene fractions are analysed using pyrolysis-GC, all other fractions are analysed by GC-MS. Additionally Fourier transform-ion cyclotron resonance-mass spectrometry (FT-ICR-MS) is used to study the chemical composition of the samples on the molecular level using different ionisation methods.

  11. Surface Inspection using fourier transform infrared spectroscopy

    SciTech Connect

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

    1994-08-08

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

  12. FFTW: Fastest Fourier Transform in the West

    NASA Astrophysics Data System (ADS)

    Frigo, Matteo; Johnson, Steven G.

    2012-01-01

    FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) in one or more dimensions, of arbitrary input size, and of both real and complex data (as well as of even/odd data, i.e. the discrete cosine/sine transforms or DCT/DST). Benchmarks performed on a variety of platforms show that FFTW's performance is typically superior to that of other publicly available FFT software, and is even competitive with vendor-tuned codes. In contrast to vendor-tuned codes, however, FFTW's performance is portable: the same program will perform well on most architectures without modification. The FFTW library is required by other codes such as StarCrash and Hammurabi.

  13. Discrete Fourier transforms of nonuniformly spaced data

    NASA Technical Reports Server (NTRS)

    Swan, P. R.

    1982-01-01

    Time series or spatial series of measurements taken with nonuniform spacings have failed to yield fully to analysis using the Discrete Fourier Transform (DFT). This is due to the fact that the formal DFT is the convolution of the transform of the signal with the transform of the nonuniform spacings. Two original methods are presented for deconvolving such transforms for signals containing significant noise. The first method solves a set of linear equations relating the observed data to values defined at uniform grid points, and then obtains the desired transform as the DFT of the uniform interpolates. The second method solves a set of linear equations relating the real and imaginary components of the formal DFT directly to those of the desired transform. The results of numerical experiments with noisy data are presented in order to demonstrate the capabilities and limitations of the methods.

  14. 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.

  15. 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.

  16. Image processing and the Arithmetic Fourier Transform

    SciTech Connect

    Tufts, D.W.; Fan, Z.; Cao, Z.

    1989-01-01

    A new Fourier technique, the Arithmetic Fourier Transform (AFT) was recently developed for signal processing. This approach is based on the number-theoretic method of Mobius inversion. The AFT needs only additions except for a small amount of multiplications by prescribed scale factors. This new algorithm is also well suited to parallel processing. And there is no accumulation of rounding errors in the AFT algorithm. In this reprint, the AFT is used to compute the discrete cosine transform and is also extended to 2-D cases for image processing. A 2-D Mobius inversion formula is proved. It is then applied to the computation of Fourier coefficients of a periodic 2-D function. It is shown that the output of an array of delay-line (or transversal) filters is the Mobius transform of the input harmonic terms. The 2-D Fourier coefficients can therefore be obtained through Mobius inversion of the output of the filter array.

  17. Fourier transform infrared spectroscopy for Mars science

    NASA Astrophysics Data System (ADS)

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

    2005-03-01

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

  18. High-throughput and high-sensitivity quantitative analysis of serum unsaturated fatty acids by chip-based nanoelectrospray ionization-Fourier transform ion cyclotron resonance mass spectrometry: early stage diagnostic biomarkers of pancreatic cancer.

    PubMed

    Zhang, Yaping; Qiu, Ling; Wang, Yanmin; Qin, Xuzhen; Li, Zhili

    2014-04-01

    In this study, Fourier transform ion cyclotron resonance mass spectrometry (FTICR MS) coupled with chip-based direct-infusion nanoelectrospray ionization source (CBDInanoESI) in a negative ion mode is first employed to evaluate the effect of serum and its corresponding supernatant matrixes on the recoveries of serum free fatty acids (FFAs) based on spike-and-recovery experimental strategy by adding analytes along with analog internal standard (IS). The recoveries between serum (69.8-115.6%) and the supernatant (73.6-99.0%) matrixes are almost identical. Multiple point internal standard calibration curves between the concentration ratios of individual fatty acids to ISs, (C(17:1) as IS of C(16:1), C(18:3), C(18:2), or C(18:1) or C(21:0) as IS of C(20:4) or C(22:6)) versus their corresponding intensity ratios were constructed for C(16:1), C(18:3), C(18:2), C(18:1), C(20:4) and C(22:6), respectively, with correlation coefficients of greater than 0.99, lower limits of detection between 0.3 and 1.8 nM, and intra- and inter-day precision (relative standard deviations <18%), along with the linear dynamic range of three orders of magnitude. Sequentially, this advanced analytical platform was applied to perform simultaneous quantitative and qualitative analysis of multiple targets, e.g., serum supernatant unsaturated FFAs from 361 participants including 95 patients with pancreatic cancer (PC), 61 patients with pancreatitis and 205 healthy controls. Experimental results indicate that the levels of C(18:1), C(18:2), C(18:3), C(20:4) and C(22:6), as well as the level ratios of C(18:2)/C(18:1) and C(18:3)/C(18:1) of the PC patients were significantly decreased compared with those of healthy controls and the patients with pancreatitis (p < 0.01). It is worth noting that the ratio of C(18:2)/C(18:1), polyunsaturated fatty acids (PUFAs) (C(18:2), C(18:3), C(20:4), and C(22:6)), panel a (C(16:1), C(18:3), C(18:2), C(20:4) and C(22:6)) and panel b (C(18:2)/C(18:1) and C(18:3)/C(18

  19. A cryogenic scan mechanism for use in Fourier transform spectrometers

    NASA Technical Reports Server (NTRS)

    Hakun, Claef F.; Blumenstock, Kenneth A.

    1995-01-01

    This paper describes the requirements, design, assembly and testing of the linear Scan Mechanism (SM) of the Composite Infrared Spectrometer (CIRS) Instrument. The mechanism consists of an over constrained flexible structure, an innovative moving magnet actuator, passive eddy current dampers, a Differential Eddy Current (DEC) sensor, Optical Limit Sensors (OLS), and a launch lock. Although all the components of the mechanism are discussed, the flexible structure and the magnetic components are the primary focus. Several problems encountered and solutions implemented during the development of the scan mechanism are also described.

  20. Imaging Fourier transform spectrometry of chemical plumes

    NASA Astrophysics Data System (ADS)

    Bradley, Kenneth C.; Gross, Kevin C.; Perram, Glen P.

    2009-05-01

    A midwave infrared (MWIR) imaging Fourier transform spectrometer (FTS), the Telops FIRST-MWE (Field-portable Imaging Radiometric Spectrometer Technology - Midwave Extended) has been utilized for the standoff detection and characterization of chemical plumes. Successful collection and analysis of MWIR hyperspectral imagery of jet engine exhaust has allowed us to produce spatial profiles of both temperature and chemical constituent concentrations of exhaust plumes. Successful characterization of this high temperature combustion event has led to the collection and analysis of hyperspectral imagery of lower temperature emissions from industrial smokestacks. This paper presents MWIR data from remote collection of hyperspectral imagery of methyl salicilate (MeS), a chemical warfare agent simulant, during the Chemical Biological Distributed Early Warning System (CBDEWS) test at Dugway Proving Grounds, UT in 2008. The data did not contain spectral lines associated with emission of MeS. However, a few broad spectral features were present in the background-subtracted plume spectra. Further analysis will be required to assign these features, and determine the utility of MWIR hyperspectral imagery for analysis of chemical warfare agent plumes.

  1. Fourier transform spectroscopy for future planetary missions

    NASA Astrophysics Data System (ADS)

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

    2015-11-01

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

  2. SPICA/SAFARI Fourier transform spectrometer mechanism evolutionary design

    NASA Astrophysics Data System (ADS)

    van den Dool, Teun C.; Kruizinga, Bob; Braam, Ben C.; Hamelinck, Roger F. M. M.; Loix, Nicolas; Van Loon, Dennis; Dams, Johan

    2012-09-01

    TNO, together with its partners, have designed a cryogenic scanning mechanism for use in the SAFARI1 Fourier Transform Spectrometer (FTS) on board of the SPICA mission. SPICA is one of the M-class missions competing to be launched in ESA's Cosmic Vision Programme2 in 2022. JAXA3 leads the development of the SPICA satellite and SRON is the prime investigator of the Safari instrument. The FTS scanning mechanism (FTSM) has to meet a 35 mm stroke requirement with an Optical Path Difference resolution of less then 15 nm and must fit in a small volume. It consists of two back-to-back roof-top mirrors mounted on a small carriage, which is moved using a magnetic bearing linear guiding system in combination with a magnetic linear motor serving as the OPD actuator. The FTSM will be used at cryogenic temperatures of 4 Kelvin inducing challenging requirements on the thermal power dissipation and heat leak. The magnetic bearing enables movements over a scanning stroke of 35.5 mm in a small volume. It supports the optics in a free-floating way with no friction, or other non-linearities, with sub-nanometer accuracy. This solution is based on the design of the breadboard ODL (Optical Delay Line) developed for the ESA Darwin mission4 and the MABE mechanism developed by Micromega Dynamics. During the last couple of years the initial design of the SAFARI instrument, as described in an earlier SPIE 2010 paper5, was adapted by the SAFARI team in an evolutionary way to meet the changing requirements of the SPICA payload module. This presentation will focus on the evolution of the FTSM to meet these changing requirements. This work is supported by the Netherlands Space Office (NSO).

  3. Fourier Transforms Simplified: Computing an Infrared Spectrum from an Interferogram

    ERIC Educational Resources Information Center

    Hanley, Quentin S.

    2012-01-01

    Fourier transforms are used widely in chemistry and allied sciences. Examples include infrared, nuclear magnetic resonance, and mass spectroscopies. A thorough understanding of Fourier methods assists the understanding of microscopy, X-ray diffraction, and diffraction gratings. The theory of Fourier transforms has been presented in this "Journal",…

  4. Cryogenically cooled octupole ion trap for spectroscopy of biomolecular ions.

    PubMed

    Boyarkin, Oleg V; Kopysov, Vladimir

    2014-03-01

    We present here the design of a linear octupole ion trap, suitable for collisional cryogenic cooling and spectroscopy of large ions. The performance of this trap has been assessed using ultraviolet (UV) photofragmentation spectroscopy of protonated dipeptides. At the trap temperature of 6.1 K, the vibrational temperature of the ions reaches 9.1 K, although their estimated translational temperature is ~150 K. This observation suggests that, despite the significant translational heating by radio-frequency electrical field, vibrational cooling of heavy ions in the octupole is at least as efficient as in the 22-pole ion traps previously used in our laboratory. In contrast to the 22-pole traps, excellent radial confinement of ions in the octupole makes it convenient for laser spectroscopy and boosts the dissociation yield of the stored ions to 30%. Overlap of the entire ion cloud by the laser beam in the octupole also allows for efficient UV depletion spectroscopy of ion-He clusters. The measured electronic spectra of the dipeptides and the clusters differ drastically, complicating a use of UV tagging spectroscopy for structural determination of large species.

  5. Cryogenically cooled octupole ion trap for spectroscopy of biomolecular ions

    NASA Astrophysics Data System (ADS)

    Boyarkin, Oleg V.; Kopysov, Vladimir

    2014-03-01

    We present here the design of a linear octupole ion trap, suitable for collisional cryogenic cooling and spectroscopy of large ions. The performance of this trap has been assessed using ultraviolet (UV) photofragmentation spectroscopy of protonated dipeptides. At the trap temperature of 6.1 K, the vibrational temperature of the ions reaches 9.1 K, although their estimated translational temperature is ˜150 K. This observation suggests that, despite the significant translational heating by radio-frequency electrical field, vibrational cooling of heavy ions in the octupole is at least as efficient as in the 22-pole ion traps previously used in our laboratory. In contrast to the 22-pole traps, excellent radial confinement of ions in the octupole makes it convenient for laser spectroscopy and boosts the dissociation yield of the stored ions to 30%. Overlap of the entire ion cloud by the laser beam in the octupole also allows for efficient UV depletion spectroscopy of ion-He clusters. The measured electronic spectra of the dipeptides and the clusters differ drastically, complicating a use of UV tagging spectroscopy for structural determination of large species.

  6. Angular acceptance analysis of an infrared focal plane array with a built-in stationary Fourier transform spectrometer.

    PubMed

    Gillard, Frédéric; Ferrec, Yann; Guérineau, Nicolas; Rommeluère, Sylvain; Taboury, Jean; Chavel, Pierre

    2012-06-01

    Stationary Fourier transform spectrometry is an interesting concept for building reliable field or embedded spectroradiometers, especially for the mid- and far- IR. Here, a very compact configuration of a cryogenic stationary Fourier transform IR (FTIR) spectrometer is investigated, where the interferometer is directly integrated in the focal plane array (FPA). We present a theoretical analysis to explain and describe the fringe formation inside the FTIR-FPA structure when illuminated by an extended source positioned at a finite distance from the detection plane. The results are then exploited to propose a simple front lens design compatible with a handheld package.

  7. Geostationary Fourier Transform Spectrometer (GeoFTS)

    NASA Astrophysics Data System (ADS)

    Sander, S. P.; Bekker, D. L.; Blavier, J. L.; Duren, R. M.; Eldering, A.; Frankenberg, C.; Key, R.; Manatt, K.; Miller, C. E.; Natraj, V.; Rider, D. M.; Wu, Y.

    2012-12-01

    In order to confidently project the future evolution of climate and support efforts to mitigate the climate change, quantifying the emissions of CO2 and CH4 is a national and international priority. To accomplish this goal, new observational approaches are required that operate over spatial scales ranging from regional to global, and temporal scales from diurnal to decadal. Geostationary satellite observations of CO2, CH4 and correlative quantities such as CO and chlorophyll fluorescence provide a new measurement approach to deliver the quantity and quality of data needed for improved flux estimates and an improved understanding of the partitioning between biogenic and anthropogenic sources. GeoFTS is an exciting new concept that combines the game changing technology of imaging Fourier Transform Spectroscopy with the observational advantages of a geostationary orbit. The GeoFTS observations enable well-posed surface-atmospheric carbon exchange assessments as well as quantify the atmospheric signatures of anthropogenic CO2 and CH4 emissions. GeoFTS uses a single instrument to make measurements in the near-infrared spectral region at high spectral resolution. The imaging FTS measures atmospheric CO2, CH4, and CO to deliver high-resolution maps multiple times per day. A half-meter-sized cube, the instrument is designed to be a secondary "hosted" payload on a commercial GEO satellite. The instrument leverages recent NASA technology investments, uses a flight-proven interferometer and sensor chip assemblies, and requires no new technology development. NASA and other government agencies have adopted the hosted payload implementation approach because it substantially reduces the overall mission cost. Dense continuous mapping (4 km x 4 km pixels at 40 deg. latitude) is a transformational advance beyond, and complementary to, the capabilities of the NASA missions of record in low earth orbit, providing two to three orders of magnitude improvement in the number of

  8. Cryogenic ion trapping systems with surface-electrode traps.

    PubMed

    Antohi, P B; Schuster, D; Akselrod, G M; Labaziewicz, J; Ge, Y; Lin, Z; Bakr, W S; Chuang, I L

    2009-01-01

    We present two simple cryogenic rf ion trap systems in which cryogenic temperatures and ultra high vacuum pressures can be reached in as little as 12 h. The ion traps are operated either in a liquid helium bath cryostat or in a low vibration closed cycle cryostat. The fast turn around time and availability of buffer gas cooling made the systems ideal for testing surface-electrode ion traps. The vibration amplitude of the closed cycled cryostat was found to be below 106 nm. We evaluated the systems by loading surface-electrode ion traps with (88)Sr(+) ions using laser ablation, which is compatible with the cryogenic environment. Using Doppler cooling we observed small ion crystals in which optically resolved ions have a trapped lifetime over 2500 min.

  9. The Heidelberg CSR: Stored Ion Beams in a Cryogenic Environment

    NASA Astrophysics Data System (ADS)

    Wolf, A.; von Hahn, R.; Grieser, M.; Orlov, D. A.; Fadil, H.; Welsch, C. P.; Andrianarijaona, V.; Diehl, A.; Schröter, C. D.; Crespo López-Urrutia, J. R.; Rappaport, M.; Urbain, X.; Weber, T.; Mallinger, V.; Haberstroh, Ch.; Quack, H.; Schwalm, D.; Ullrich, J.; Zajfman, D.

    2006-03-01

    A cryogenic electrostatic ion storage ring CSR is under development at the Max-Planck Institute for Nuclear Physics in Heidelberg, Germany. Cooling of the ultrahigh vacuum chamber is envisaged to lead to extremely low pressures as demonstrated by cryogenic ion traps. The ring will apply electron cooling with electron beams of a few eV up to 200 eV. Through long storage times of 1000 s as well as through the low wall temperature, internal cooling of infrared-active molecular ions to their rotational ground state will be possible and their collisions with merged collinear beams of electrons and neutral atoms can be detected with high energy resolution. In addition storage of slow highly charged ions is foreseen. Using a fixed in-ring gas target and a reaction microscope, collisions of the stored ions at a spead of the order of the atomic unit can be kinematically reconstructed. The layout and the cryogenic concept are introduced.

  10. The Heidelberg CSR: Stored Ion Beams in a Cryogenic Environment

    SciTech Connect

    Wolf, A.; Hahn, R. von; Grieser, M.; Orlov, D. A.; Fadil, H.; Welsch, C. P.; Andrianarijaona, V.; Diehl, A.; Schroeter, C. D.; Crespo Lopez-Urrutia, J. R.; Weber, T.; Mallinger, V.; Schwalm, D.; Ullrich, J.; Rappaport, M.; Urbain, X.; Haberstroh, Ch.; Quack, H.; Zajfman, D.

    2006-03-20

    A cryogenic electrostatic ion storage ring CSR is under development at the Max-Planck Institute for Nuclear Physics in Heidelberg, Germany. Cooling of the ultrahigh vacuum chamber is envisaged to lead to extremely low pressures as demonstrated by cryogenic ion traps. The ring will apply electron cooling with electron beams of a few eV up to 200 eV. Through long storage times of 1000 s as well as through the low wall temperature, internal cooling of infrared-active molecular ions to their rotational ground state will be possible and their collisions with merged collinear beams of electrons and neutral atoms can be detected with high energy resolution. In addition storage of slow highly charged ions is foreseen. Using a fixed in-ring gas target and a reaction microscope, collisions of the stored ions at a speed of the order of the atomic unit can be kinematically reconstructed. The layout and the cryogenic concept are introduced.

  11. Fourier Analysis and Structure Determination: Part I: Fourier Transforms.

    ERIC Educational Resources Information Center

    Chesick, John P.

    1989-01-01

    Provides a brief introduction with some definitions and properties of Fourier transforms. Shows relations, ways of understanding the mathematics, and applications. Notes proofs are not included but references are given. First of three part series. (MVL)

  12. Embolic Doppler ultrasound signal detection via fractional Fourier transform.

    PubMed

    Gençer, Merve; Bilgin, Gökhan; Aydın, Nizamettin

    2013-01-01

    Computerized analysis of Doppler ultrasound signals can aid early detection of asymptomatic circulating emboli. For analysis, physicians use informative features extracted from Doppler ultrasound signals. Time -frequency analysis methods are useful tools to exploit the transient like signals such as Embolic signals. Detection of discriminative features would be the first step toward automated analysis of embolic Doppler ultrasound signals. The most problematic part of setting up emboli detection system is to differentiate embolic signals from confusing similar wave-like patterns such as Doppler speckle and artifacts caused by tissue movement, probe tapping, speaking etc. In this study, discrete version of fractional Fourier transform is presented as a solution in the detection of emboli in digitized Doppler ultrasound signals. An accurate set of parameters are extracted using short time Fourier transform and fractional Fourier transform and the results are compared to reveal detection quality. Experimental results prove the efficiency of fractional Fourier transform in which discriminative features becomes more evident.

  13. Fourier transform techniques for the inference of cloud motion

    NASA Technical Reports Server (NTRS)

    Lo, R. C.; Rosenfeld, A.

    1974-01-01

    The development and evaluation are reported of phase shift techniques based on the Fourier transform for the estimation of cloud motion from geosynchronous meteorological satellite photographs. An alternative approach to cloud motion estimation, involving thresholding, was proposed and studied.

  14. Xgremlin: Interferograms and spectra from Fourier transform spectrometers analysis

    NASA Astrophysics Data System (ADS)

    Nave, G.; Griesmann, U.; Brault, J. W.; Abrams, M. C.

    2015-11-01

    Xgremlin is a hardware and operating system independent version of the data analysis program Gremlin used for Fourier transform spectrometry. Xgremlin runs on PCs and workstations that use the X11 window system, including cygwin in Windows. It is used to Fourier transform interferograms, plot spectra, perform phase corrections, perform intensity and wavenumber calibration, and find and fit spectral lines. It can also be used to construct synthetic spectra, subtract continua, compare several different spectra, and eliminate ringing around lines.

  15. Principle and application of multiple fractional Fourier transform holography

    NASA Astrophysics Data System (ADS)

    Zeng, Yangsu; Guo, Yongkang; Gao, Fuhua; Zhu, Jianhua

    2003-01-01

    In this paper, the principle of multiple fractional Fourier transform hologram (FRTH) is presented, and its characteristics based on the particularity in recording and reconstruction are analyzed. With this method, a multiple FRTH of several objects with different fractional transform orders is fabricated on one holographic plate. It requires a matched multiple fractional Fourier transform system to reconstruct the recorded images correctly. The potential application of multiple FRTH in optical security or anti-counterfeiting system is also discussed.

  16. A discrete Fourier transform for virtual memory machines

    NASA Technical Reports Server (NTRS)

    Galant, David C.

    1992-01-01

    An algebraic theory of the Discrete Fourier Transform is developed in great detail. Examination of the details of the theory leads to a computationally efficient fast Fourier transform for the use on computers with virtual memory. Such an algorithm is of great use on modern desktop machines. A FORTRAN coded version of the algorithm is given for the case when the sequence of numbers to be transformed is a power of two.

  17. Laser desorption/Fourier transform mass spectra of glycoalkaloids and steroid glycosides.

    PubMed

    Coates, M L; Wilkins, C L

    1986-04-01

    Positive- and negative-ion mass spectra of five glycoconjugates were obtained using laser desorption/Fourier transform mass spectrometry. These were the glycoalkaloids alpha-solanine and alpha-tomatine and the steroid glycosides gitoxin, lanatoside A and digitonin. Doping with KCl yielded both potassium- and chloride-attachment ions. Few fragment ions were observed for these species, with the exception of digitonin, although the negative-ion spectra showed relatively more fragmentation than the positive-ion spectra. All major fragments appeared to arise from losses of sugar groups due to cleavages at the glycosidic linkages. This contrasted sharply with the behavior of the malto-oligosaccharides studied in this laboratory.

  18. Automated charge state determination of complex isotope-resolved mass spectra by peak-target Fourier transform.

    PubMed

    Chen, Li; Yap, Yee Leng

    2008-01-01

    This study describes a new algorithm for charge state determination of complex isotope-resolved mass spectra. This algorithm is based on peak-target Fourier transform (PTFT) of isotope packets. It is modified from the widely used Fourier transform method because Fourier transform may give ambiguous charge state assignment for low signal-to-noise ratio (S/N) or overlapping isotopic clusters. The PTFT algorithm applies a novel "folding" strategy to enhance peaks that are symmetrically spaced about the targeted peak before applying the FT. The "folding" strategy multiplies each point to the high-m/z side of the targeted peak by its counterpart on the low-m/z side. A Fourier transform of this "folded" spectrum is thus simplified, emphasizing the charge state of the "chosen" ion, whereas ions of other charge states contribute less to the transformed data. An intensity-dependent technique is also proposed for charge state determination from frequency signals. The performance of PTFT is demonstrated using experimental electrospray ionization Fourier transform ion cyclotron resonance mass spectra. The results show that PTFT is robust for charge state determination of low S/N and overlapping isotopic clusters, and also useful for manual verification of potential hidden isotopic clusters that may be missed by the current analysis algorithms, i.e., AID-MS or THRASH.

  19. Fourier Transforms of Pulses Containing Exponential Leading and Trailing Profiles

    SciTech Connect

    Warshaw, S I

    2001-07-15

    In this monograph we discuss a class of pulse shapes that have exponential rise and fall profiles, and evaluate their Fourier transforms. Such pulses can be used as models for time-varying processes that produce an initial exponential rise and end with the exponential decay of a specified physical quantity. Unipolar examples of such processes include the voltage record of an increasingly rapid charge followed by a damped discharge of a capacitor bank, and the amplitude of an electromagnetic pulse produced by a nuclear explosion. Bipolar examples include acoustic N waves propagating for long distances in the atmosphere that have resulted from explosions in the air, and sonic booms generated by supersonic aircraft. These bipolar pulses have leading and trailing edges that appear to be exponential in character. To the author's knowledge the Fourier transforms of such pulses are not generally well-known or tabulated in Fourier transform compendia, and it is the purpose of this monograph to derive and present these transforms. These Fourier transforms are related to a definite integral of a ratio of exponential functions, whose evaluation we carry out in considerable detail. From this result we derive the Fourier transforms of other related functions. In all Figures showing plots of calculated curves, the actual numbers used for the function parameter values and dependent variables are arbitrary and non-dimensional, and are not identified with any particular physical phenomenon or model.

  20. Dynamic measurement of deformation using Fourier transform digital holographic interferometry

    NASA Astrophysics Data System (ADS)

    Gao, Xinya; Wu, Sijin; Yang, Lianxiang

    2013-10-01

    Digital holographic interferometry (DHI) is a well-established optical technique for measurement of nano-scale deformations. It has become more and more important due to the rapid development of applications in aerospace engineering and biomedicine. Traditionally, phase shift technique is used to quantitatively measure the deformations in DHI. However, it cannot be applied in dynamic measurement. Fourier transform phase extraction method, which can determine the phase distribution from only a single hologram, becomes a promising method to extract transient phases in DHI. This paper introduces a digital holographic interferometric system based on 2D Fourier transform phase extraction method, with which deformations of objects can be measured quickly. In the optical setup, the object beam strikes a CCD via a lens and aperture, and the reference beam is projected on the CCD through a single-mode fiber. A small inclination angle between the diverging reference beam and optical axial is introduced in order to physically separate the Fourier components in frequency domain. Phase maps are then obtained by the utilization of Fourier transform and windowed inverse Fourier transform. The capability of the Fourier transform DHI is discussed by theoretical discussion as well as experiments.

  1. Electro-Optical Imaging Fourier-Transform Spectrometer

    NASA Technical Reports Server (NTRS)

    Chao, Tien-Hsin; Zhou, Hanying

    2006-01-01

    An electro-optical (E-O) imaging Fourier-transform spectrometer (IFTS), now under development, is a prototype of improved imaging spectrometers to be used for hyperspectral imaging, especially in the infrared spectral region. Unlike both imaging and non-imaging traditional Fourier-transform spectrometers, the E-O IFTS does not contain any moving parts. Elimination of the moving parts and the associated actuator mechanisms and supporting structures would increase reliability while enabling reductions in size and mass, relative to traditional Fourier-transform spectrometers that offer equivalent capabilities. Elimination of moving parts would also eliminate the vibrations caused by the motions of those parts. Figure 1 schematically depicts a traditional Fourier-transform spectrometer, wherein a critical time delay is varied by translating one the mirrors of a Michelson interferometer. The time-dependent optical output is a periodic representation of the input spectrum. Data characterizing the input spectrum are generated through fast-Fourier-transform (FFT) post-processing of the output in conjunction with the varying time delay.

  2. Rotation-invariant texture analysis using Radon and Fourier transforms

    NASA Astrophysics Data System (ADS)

    Xiao, Songshan; Wu, Yongxing

    2007-09-01

    Texture analysis is a basic issue in image processing and computer vision, and how to attain the rotation-invariant texture characterization is a key problem. This paper proposes a rotation-invariant texture analysis technique using Radon and Fourier transforms. This method uses Radon transform to convert rotation to translation, then utilizes Fourier transform and takes the moduli of the Fourier transform of these functions to make the translation invariant. A k-nearest-neighbor rule is employed to classify texture images. The proposed method is robust to additive white noise as a result of summing pixel values to generate projections in the Radon transform step. Experiment results show the feasibility of the proposed method and its robustness to additive white noise.

  3. Rotation-invariant texture analysis using Radon and Fourier transforms

    NASA Astrophysics Data System (ADS)

    Xiao, Song-Shan; Wu, Yong-Xing

    2007-07-01

    Texture analysis is a basic issue in image processing and computer vision, and how to attain the Rotation-invariant texture characterization is a key problem. This paper proposes a rotation-invariant texture analysis technique using Radon and Fourier transform. This method uses Radon transform to convert rotation to translation, then utilizes the Fourier transform and takes the modules of the Fourier transform of these functions to make the translation invariant. A k-nearest-neighbor rule is employed to classify textures images. The proposed method is robust to additive white noise as a result of summing pixel values to generate projections in the Radon transform step. To test and evaluate the method, several different kinds of experiments are employed. Experiments results show the feasibility of the proposed method and its robustness to additive white noise.

  4. 2D hexagonal quaternion Fourier transform in color image processing

    NASA Astrophysics Data System (ADS)

    Grigoryan, Artyom M.; Agaian, Sos S.

    2016-05-01

    In this paper, we present a novel concept of the quaternion discrete Fourier transform on the two-dimensional hexagonal lattice, which we call the two-dimensional hexagonal quaternion discrete Fourier transform (2-D HQDFT). The concept of the right-side 2D HQDFT is described and the left-side 2-D HQDFT is similarly considered. To calculate the transform, the image on the hexagonal lattice is described in the tensor representation when the image is presented by a set of 1-D signals, or splitting-signals which can be separately processed in the frequency domain. The 2-D HQDFT can be calculated by a set of 1-D quaternion discrete Fourier transforms (QDFT) of the splitting-signals.

  5. Fixed-point error analysis of Winograd Fourier transform algorithms

    NASA Technical Reports Server (NTRS)

    Patterson, R. W.; Mcclellan, J. H.

    1978-01-01

    The quantization error introduced by the Winograd Fourier transform algorithm (WFTA) when implemented in fixed-point arithmetic is studied and compared with that of the fast Fourier transform (FFT). The effect of ordering the computational modules and the relative contributions of data quantization error and coefficient quantization error are determined. In addition, the quantization error introduced by the Good-Winograd (GW) algorithm, which uses Good's prime-factor decomposition for the discrete Fourier transform (DFT) together with Winograd's short length DFT algorithms, is studied. Error introduced by the WFTA is, in all cases, worse than that of the FFT. In general, the WFTA requires one or two more bits for data representation to give an error similar to that of the FFT. Error introduced by the GW algorithm is approximately the same as that of the FFT.

  6. Color image registration based on quaternion Fourier transformation

    NASA Astrophysics Data System (ADS)

    Wang, Qiang; Wang, Zhengzhi

    2012-05-01

    The traditional Fourier Mellin transform is applied to quaternion algebra in order to investigate quaternion Fourier transformation properties useful for color image registration in frequency domain. Combining with the quaternion phase correlation, we propose a method for color image registration based on the quaternion Fourier transform. The registration method, which processes color image in a holistic manner, is convenient to realign color images differing in translation, rotation, and scaling. Experimental results on different types of color images indicate that the proposed method not only obtains high accuracy in similarity transform in the image plane but also is computationally efficient.

  7. Fourier transform and related integral transforms in superspace

    NASA Astrophysics Data System (ADS)

    de Bie, H.

    2008-09-01

    In this paper extensions of the classical Fourier, fractional Fourier and Radon transforms to superspace are studied. Previously, a Fourier transform in superspace was already studied, but with a different kernel. In this work, the fermionic part of the Fourier kernel has a natural symplectic structure, derived using a Clifford analysis approach. Several basic properties of these three transforms are studied. Using suitable generalizations of the Hermite polynomials to superspace (see [H. De Bie, F. Sommen, Hermite and Gegenbauer polynomials in superspace using Clifford analysis, J. Phys. A 40 (2007) 10441-10456]) an eigenfunction basis for the Fourier transform is constructed.

  8. Fourier-transform and global contrast interferometer alignment methods

    DOEpatents

    Goldberg, Kenneth A.

    2001-01-01

    Interferometric methods are presented to facilitate alignment of image-plane components within an interferometer and for the magnified viewing of interferometer masks in situ. Fourier-transforms are performed on intensity patterns that are detected with the interferometer and are used to calculate pseudo-images of the electric field in the image plane of the test optic where the critical alignment of various components is being performed. Fine alignment is aided by the introduction and optimization of a global contrast parameter that is easily calculated from the Fourier-transform.

  9. Fractional Fourier transform in temporal ghost imaging with classical light

    SciTech Connect

    Setaelae, Tero; Shirai, Tomohiro; Friberg, Ari T.

    2010-10-15

    We investigate temporal, second-order classical ghost imaging with long, incoherent, scalar plane-wave pulses. We prove that in rather general conditions, the intensity correlation function at the output of the setup is given by the fractional Fourier transform of the temporal object. In special cases, the correlation function is shown to reduce to the ordinary Fourier transform and the temporal image of the object. Effects influencing the visibility and the resolution are considered. This work extends certain known results on spatial ghost imaging into the time domain and could find applications in temporal tomography of pulses.

  10. The efficient computation of Fourier transforms on the symmetric group

    NASA Astrophysics Data System (ADS)

    Maslen, D. K.

    1998-07-01

    This paper introduces new techniques for the efficient computation of Fourier transforms on symmetric groups and their homogeneous spaces. We replace the matrix multiplications in Clausen's algorithm with sums indexed by combinatorial objects that generalize Young tableaux, and write the result in a form similar to Horner's rule. The algorithm we obtain computes the Fourier transform of a function on S-n in no more than 3/4n(n - 1)S-n multiplications and the same number of additions. Analysis of our algorithm leads to several combinatorial problems that generalize path counting. We prove corresponding results for inverse transforms and transforms on homogeneous spaces.

  11. 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.

  12. Extending Fourier transformations to Hamilton's quaternions and Clifford's geometric algebras

    NASA Astrophysics Data System (ADS)

    Hitzer, Eckhard

    2013-10-01

    We show how Fourier transformations can be extended to Hamilton's algebra of quaternions. This was initially motivated by applications in nuclear magnetic resonance and electric engineering. Followed by an ever wider range of applications in color image and signal processing. Hamilton's algebra of quaternions is only one example of the larger class of Clifford's geometric algebras, complete algebras encoding a vector space and all its subspace elements. We introduce how Fourier transformations are extended to Clifford algebras and applied in electromagnetism, and in the processing of images, color images, vector field and climate data.

  13. Fourier transform Raman spectroscopy of synthetic and biological calcium phosphates.

    PubMed

    Sauer, G R; Zunic, W B; Durig, J R; Wuthier, R E

    1994-05-01

    Fourier-transform (FT) Raman spectroscopy was used to characterize the organic and mineral components of biological and synthetic calcium phosphate minerals. Raman spectroscopy provides information on biological minerals that is complimentary to more widely used infrared methodologies as some infrared-inactive vibrational modes are Raman-active. The application of FT-Raman technology has, for the first time, enabled the problems of high sample fluorescence and low signal-to-noise that are inherent in calcified tissues to be overcome. Raman spectra of calcium phosphates are dominated by a very strong band near 960 cm-1 that arises from the symmetric stretching mode (v1) of the phosphate group. Other Raman-active phosphate vibrational bands are seen at approximately 1075 (v3), 590 (v4), and 435 cm-1 (v2). Minerals containing acidic phosphate groups show additional vibrational modes. The different calcium phosphate mineral phases can be distinguished from one another by the relative positions and shapes of these bands in the Raman spectra. FT-Raman spectra of nascent, nonmineralized matrix vesicles (MV) show a distinct absence of the phosphate v1 band even though these structures are rich in calcium and phosphate. Similar results were seen with milk casein and synthetic Ca-phosphatidyl-serine-PO4 complexes. Hence, the phosphate and/or acidic phosphate ions in these noncrystalline biological calcium phosphates is in a molecular environment that differs from that in synthetic amorphous calcium phosphate. In MV, the first distinct mineral phase to form contained acidic phosphate bands similar to those seen in octacalcium phosphate. The mineral phase present in fully mineralized MV was much more apatitic, resembling that found in bones and teeth.(ABSTRACT TRUNCATED AT 250 WORDS)

  14. Path Integrals, Fourier Transforms, and Feynman's Operational Calculus

    SciTech Connect

    Ahn, Byung Moo; Johnson, G. W.

    1998-03-15

    The disentangling process is the key to Feynman's operational calculus for noncommuting operators. The main result of his heuristic calculations deals with disentangling an exponential factor. We use the Wiener and Feynman integrals to make this disentangling (or time-ordering) mathematically rigorous in the case where the analytic functions from earlier work are replaced by Fourier transforms of complex-valued measures.

  15. Theoretical study of Fourier-transform acousto-optic imaging.

    PubMed

    Barjean, Kinia; Ramaz, François; Tualle, Jean-Michel

    2016-05-01

    We propose a full theoretical study of Fourier-transform acousto-optic imaging, which we recently introduced and experimentally assessed in [Opt. Lett.40, 705-708 (2015)OPLEDP0146-959210.1364/OL.40.000705] as an alternative to achieve axial resolution in acousto-optic imaging with a higher signal-to-noise ratio. PMID:27140883

  16. Calculating Fourier transforms of long-tailed functions

    SciTech Connect

    Lyness, J.N.; Kaper, T.J.

    1987-11-01

    In this paper, the authors describe a method for evaluating Fourier Transform functions numerically when function values f(chi) are available for any value of chi. Their method is based on the Mobius inversion of the Poisson summation formula, and employs a nonlinear series acceleration technique. Numerical evidence suggests that, for relatively smooth functions having long tails, this approach may be very useful.

  17. Ultrafast ranging lidar based on real-time Fourier transformation.

    PubMed

    Xia, Haiyun; Zhang, Chunxi

    2009-07-15

    Real-time Fourier-transformation-based ranging lidar using a mode-locked femtosecond fiber laser is demonstrated. The object signal and the reference signal are guided from a fiber Mach-Zehnder interferometer into a dispersive element. The two optical pulses extend and overlap with each other temporally, which yields a microwave pulse on the photodetector with its frequency proportional to the time delay between the two signals. The temporal interferograms are transformed from the time domain into the frequency domain using a time-to-frequency conversion function obtained in the calibration process. The Fourier transform is used in the data processing. A range resolution of 334 nm at a sampling rate of 48.6 MHz over a distance of 16 cm is demonstrated in the laboratory.

  18. Optimal color image restoration: Wiener filter and quaternion Fourier transform

    NASA Astrophysics Data System (ADS)

    Grigoryan, Artyom M.; Agaian, Sos S.

    2015-03-01

    In this paper, we consider the model of quaternion signal degradation when the signal is convoluted and an additive noise is added. The classical model of such a model leads to the solution of the optimal Wiener filter, where the optimality with respect to the mean square error. The characteristic of this filter can be found in the frequency domain by using the Fourier transform. For quaternion signals, the inverse problem is complicated by the fact that the quaternion arithmetic is not commutative. The quaternion Fourier transform does not map the convolution to the operation of multiplication. In this paper, we analyze the linear model of the signal and image degradation with an additive independent noise and the optimal filtration of the signal and images in the frequency domain and in the quaternion space.

  19. Spectral measurements of exhaust gases using a Fourier transform spectrometer

    NASA Astrophysics Data System (ADS)

    Schruefer, Elmar; Lindermeir, Erwin; Palme, Frank; Wuelbern, K.

    1993-09-01

    In recent years environmental issues have become increasingly important. Especially the impact of gaseous emissions on the atmosphere is of great interest. As a consequence a group of several coworkers was established at the Institute for Electrical Measurement of the Technical University of Munich, Germany) with the task to develop and investigate spectroscopic methods and instruments for the analysis of the chemical compsition of exhaust gases. This article describes the advantages of the application of Fourier transform spectroscopy against conventional gas analysis devices. Moreover results of measurements of the exhaust of a smokestack of a coal fired power plant and of an aircraft engine are presented. The last section deals with the development of a Fourier transform spectrometer which is not equipped with any moving parts. This design was made especially for applications in harsh environments.

  20. Matrix-Vector Based Fast Fourier Transformations on SDR Architectures

    NASA Astrophysics Data System (ADS)

    He, Y.; Hueske, K.; Götze, J.; Coersmeier, E.

    2008-05-01

    Today Discrete Fourier Transforms (DFTs) are applied in various radio standards based on OFDM (Orthogonal Frequency Division Multiplex). It is important to gain a fast computational speed for the DFT, which is usually achieved by using specialized Fast Fourier Transform (FFT) engines. However, in face of the Software Defined Radio (SDR) development, more general (parallel) processor architectures are often desirable, which are not tailored to FFT computations. Therefore, alternative approaches are required to reduce the complexity of the DFT. Starting from a matrix-vector based description of the FFT idea, we will present different factorizations of the DFT matrix, which allow a reduction of the complexity that lies between the original DFT and the minimum FFT complexity. The computational complexities of these factorizations and their suitability for implementation on different processor architectures are investigated.

  1. Fourier transform spectrometer based on Fabry-Perot interferometer.

    PubMed

    Al-Saeed, Tarek A; Khalil, Diaa A

    2016-07-10

    We analyze the Fourier transform spectrometer based on a symmetric/asymmetric Fabry-Perot interferometer. In this spectrometer, the interferogram is obtained by recording the intensity as a function of the interferometer length. Then, we recover the spectrum by applying the discrete Fourier transform (DFT) directly on the interferogram. This technique results in spectral harmonic overlap and fictitious wavenumber components outside the original spectral range. For this purpose, in this work, we propose a second method to recover the spectrum. This method is based on expanding the DFT of the interferogram and the spectrum by a Haar or box function. By this second method, we recovered the spectrum and got rid of the fictitious spectral components and spectral harmonic overlap.

  2. Discrete Fourier Transform Analysis in a Complex Vector Space

    NASA Technical Reports Server (NTRS)

    Dean, Bruce H.

    2009-01-01

    Alternative computational strategies for the Discrete Fourier Transform (DFT) have been developed using analysis of geometric manifolds. This approach provides a general framework for performing DFT calculations, and suggests a more efficient implementation of the DFT for applications using iterative transform methods, particularly phase retrieval. The DFT can thus be implemented using fewer operations when compared to the usual DFT counterpart. The software decreases the run time of the DFT in certain applications such as phase retrieval that iteratively call the DFT function. The algorithm exploits a special computational approach based on analysis of the DFT as a transformation in a complex vector space. As such, this approach has the potential to realize a DFT computation that approaches N operations versus Nlog(N) operations for the equivalent Fast Fourier Transform (FFT) calculation.

  3. Ultrafast ranging lidar based on real-time Fourier transformation.

    PubMed

    Xia, Haiyun; Zhang, Chunxi

    2009-07-15

    Real-time Fourier-transformation-based ranging lidar using a mode-locked femtosecond fiber laser is demonstrated. The object signal and the reference signal are guided from a fiber Mach-Zehnder interferometer into a dispersive element. The two optical pulses extend and overlap with each other temporally, which yields a microwave pulse on the photodetector with its frequency proportional to the time delay between the two signals. The temporal interferograms are transformed from the time domain into the frequency domain using a time-to-frequency conversion function obtained in the calibration process. The Fourier transform is used in the data processing. A range resolution of 334 nm at a sampling rate of 48.6 MHz over a distance of 16 cm is demonstrated in the laboratory. PMID:19823517

  4. Fourier transform digital holographic adaptive optics imaging system

    PubMed Central

    Liu, Changgeng; Yu, Xiao; Kim, Myung K.

    2013-01-01

    A Fourier transform digital holographic adaptive optics imaging system and its basic principles are proposed. The CCD is put at the exact Fourier transform plane of the pupil of the eye lens. The spherical curvature introduced by the optics except the eye lens itself is eliminated. The CCD is also at image plane of the target. The point-spread function of the system is directly recorded, making it easier to determine the correct guide-star hologram. Also, the light signal will be stronger at the CCD, especially for phase-aberration sensing. Numerical propagation is avoided. The sensor aperture has nothing to do with the resolution and the possibility of using low coherence or incoherent illumination is opened. The system becomes more efficient and flexible. Although it is intended for ophthalmic use, it also shows potential application in microscopy. The robustness and feasibility of this compact system are demonstrated by simulations and experiments using scattering objects. PMID:23262541

  5. Time-frequency representation measurement based on temporal Fourier transformation

    NASA Astrophysics Data System (ADS)

    Suen, Yifan; Xiao, Shaoqiu; Hao, Sumin; Zhao, Xiaoxiang; Xiong, Yigao; Liu, Shenye

    2016-10-01

    We propose a new scheme to physically realize the short-time Fourier transform (STFT) of chirped optical pulse using time-lens array that enables us to get time-frequency representation without using FFT algorithm. The time-lens based upon the four-wave mixing is used to perform the process of temporal Fourier transformation. Pump pulse is used for both providing the quadratic phase and being the window function of STFT. The idea of STFT is physically realized in our scheme. Simulations have been done to investigate performance of the time-frequency representation scheme (TFRS) in comparison with STFT using FFT algorithm. Optimal measurement of resolution in time and frequency has been discussed.

  6. Internal calibration on adjacent samples (InCAS) with Fourier transform mass spectrometry.

    PubMed

    O'Connor, P B; Costello, C E

    2000-12-15

    Using matrix-assisted laser desorption/ionization (MAL DI) on a trapped ion mass spectrometer such as a Fourier transform mass spectrometer (FTMS) allows accumulation of ions in the cell from multiple laser shots prior to detection. If ions from separate MALDI samples are accumulated simultaneously in the cell, ions from one sample can be used to calibrate ions from the other sample. Since the ions are detected simultaneously in the cell, this is, in effect, internal calibration, but there are no selective desorption effects in the MALDI source. This method of internal calibration with adjacent samples is demonstrated here on cesium iodide clusters, peptides, oligosaccharides, poly(propylene glycol), and fullerenes and provides typical FTMS internal calibration mass accuracy of < 1 ppm.

  7. An algorithm for the basis of the finite Fourier transform

    NASA Technical Reports Server (NTRS)

    Santhanam, Thalanayar S.

    1995-01-01

    The Finite Fourier Transformation matrix (F.F.T.) plays a central role in the formulation of quantum mechanics in a finite dimensional space studied by the author over the past couple of decades. An outstanding problem which still remains open is to find a complete basis for F.F.T. In this paper we suggest a simple algorithm to find the eigenvectors of F.T.T.

  8. Fourier transform Raman and IR spectra of snake skin

    NASA Astrophysics Data System (ADS)

    Barry, B. W.; Williams, A. C.; Edwards, H. G. M.

    1993-06-01

    The Fourier transform (FT) Raman and IR spectra of the shed dorsal skin of the snake Elaphe obsoleta (American black rat snake) are reported. Vibrational spectroscopic assignments are proposed for the first time. Although good quality Raman spectra were obtained from the hinge regions using an FT Raman microscope, the dorsal scale regions fluoresced even with 1064 nm IR excitation. This was ascribed to pigmentation markings on the scales.

  9. Visible Imaging Fourier Transform Spectrometer: Design and Calibration

    SciTech Connect

    Wishnow, E H; Wurtz, R; Blais-Ouellette, S; Cook, K H; Carr, D; Lewis, I; Grandmont, F; Stubbs, C W

    2002-09-19

    We present details of the design, operation and calibration of an astronomical visible-band imaging Fourier transform spectrometer (IFTS). This type of instrument produces a spectrum for every pixel in the field of view where the spectral resolution is flexible. The instrument is a dual-input/dual-output Michelson interferometer coupled to the 3.5 meter telescope at the Apache Point Observatory. Imaging performance and interferograms and spectra from calibration sources and standard stars are discussed.

  10. Fast Fourier transformation results from gamma-ray burst profiles

    NASA Technical Reports Server (NTRS)

    Kouveliotou, Chryssa; Norris, Jay P.; Fishman, Gerald J.; Meegan, Charles A.; Wilson, Robert B.; Paciesas, W. S.

    1992-01-01

    Several gamma-ray bursts in the BATSE data have sufficiently long durations and complex temporal structures with pulses that appear to be spaced quasi-periodically. In order to test and quantify these periods we have applied fast Fourier transformations (FFT) to all these events. We have also performed cross spectral analyses of the FFT of the two extreme (high-low) energy bands in each case to determine the lead/lag of the pulses in different energies.

  11. Practical Algorithm For Computing The 2-D Arithmetic Fourier Transform

    NASA Astrophysics Data System (ADS)

    Reed, Irving S.; Choi, Y. Y.; Yu, Xiaoli

    1989-05-01

    Recently, Tufts and Sadasiv [10] exposed a method for computing the coefficients of a Fourier series of a periodic function using the Mobius inversion of series. They called this method of analysis the Arithmetic Fourier Transform(AFT). The advantage of the AFT over the FN 1' is that this method of Fourier analysis needs only addition operations except for multiplications by scale factors at one stage of the computation. The disadvantage of the AFT as they expressed it originally is that it could be used effectively only to compute finite Fourier coefficients of a real even function. To remedy this the AFT developed in [10] is extended in [11] to compute the Fourier coefficients of both the even and odd components of a periodic function. In this paper, the improved AFT [11] is extended to a two-dimensional(2-D) Arithmetic Fourier Transform for calculating the Fourier Transform of two-dimensional discrete signals. This new algorithm is based on both the number-theoretic method of Mobius inversion of double series and the complex conjugate property of Fourier coefficients. The advantage of this algorithm over the conventional 2-D FFT is that the corner-turning problem needed in a conventional 2-D Discrete Fourier Transform(DFT) can be avoided. Therefore, this new 2-D algorithm is readily suitable for VLSI implementation as a parallel architecture. Comparing the operations of 2-D AFT of a MxM 2-D data array with the conventional 2-D FFT, the number of multiplications is significantly reduced from (2log2M)M2 to (9/4)M2. Hence, this new algorithm is faster than the FFT algorithm. Finally, two simulation results of this new 2-D AFT algorithm for 2-D artificial and real images are given in this paper.

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

    NASA Astrophysics Data System (ADS)

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

    1994-01-01

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

  13. A Student's Guide to Fourier Transforms - 2nd Edition

    NASA Astrophysics Data System (ADS)

    James, J. F.

    2002-09-01

    Fourier transform theory is of central importance in a vast range of applications in physical science, engineering, and applied mathematics. This new edition of a successful student text provides a concise introduction to the theory and practice of Fourier transforms, using qualitative arguments wherever possible and avoiding unnecessary mathematics. After a brief description of the basic ideas and theorems, the power of the technique is then illustrated by referring to particular applications in optics, spectroscopy, electronics and telecommunications. The rarely discussed but important field of multi-dimensional Fourier theory is covered, including a description of computer-aided tomography (CAT-scanning). The final chapter discusses digital methods, with particular attention to the fast Fourier transform. Throughout, discussion of these applications is reinforced by the inclusion of worked examples. The book assumes no previous knowledge of the subject, and will be invaluable to students of physics, electrical and electronic engineering, and computer science. Expanded to include more emphasis on applications An established successful textbook for undergraduate and graduate students Includes worked examples and copious diagrams throughout

  14. Construction of a Fourier-transform phase-modulation fluorometer

    NASA Astrophysics Data System (ADS)

    Iwata, Tetsuo; Shibata, Hironobu; Araki, Tsutomu

    2005-11-01

    We have constructed a Fourier-transform phase-modulation fluorometer (FT-PMF) by which a fluorescence decay waveform can be obtained. In the FT-PMF, the modulation frequency of the excitation light source is swept continuously from a direct current (dc) to a high frequency fmax with a time duration T. The resultant fluorescence signal waveform is Fourier transformed to obtain its amplitude and phase spectra. The ratio of the amplitude spectrum and the difference of the phase spectrum over those of the reference spectra from an excitation waveform are calculated, respectively, and the pair of both spectral data is inverse-Fourier-transformed again to obtain the fluorescence decay waveform. The light source used was an ultraviolet light-emitting diode (UV LED) whose operating condition was fmax = 50-120 MHz and T = 10 µs. To demonstrate the performance of the FT-PMF, we carried out (1) the measurement of a fluorescent decay waveform of YAG materials enclosed in a white LED and (2) determinations of fluorescence lifetimes of 10 ppm quinine sulfate in 0.1 N H2SO4 and 10 ppm rhodamine 6G in ethanol.

  15. Construction of a Fourier-transform phase-modulation fluorometer

    NASA Astrophysics Data System (ADS)

    Shibata, Hironobu; Iwata, Tetsuo

    2005-12-01

    We have constructed a Fourier-transform phase-modulation fluorometer (FT-PMF) by which a fluorescence decay waveform can be obtained. In the FT-PMF, the modulation frequency of the excitation light source is swept continuously from a direct current (dc) to a high frequency f max with a time duration T. The resultant fluorescence signal waveform is Fourier-transformed to obtain its amplitude and phase spectra. The ratio of the amplitude spectrum and the difference of the phase spectrum over those of the reference spectra that are obtained from a non-fluorescent material are calculated, respectively, and the pair of both spectral data is inverse-Fourier-transformed again to obtain the fluorescence decay waveform. The light source used was an ultraviolet light emitting- diode (UV LED) whose typical operating condition was f max = 100 MHz and T = 10 μs. To demonstrate the performance of the FT-PMF, we carried out (1) measurement of a fluorescent decay waveform of YAG materials packed in a white LED, and (2) determination of fluorescence lifetime of 10 ppm quinine sulfate in 0.1N H IISO 4.

  16. Wavelength-encoded tomography based on optical temporal Fourier transform

    SciTech Connect

    Zhang, Chi; Wong, Kenneth K. Y.

    2014-09-01

    We propose and demonstrate a technique called wavelength-encoded tomography (WET) for non-invasive optical cross-sectional imaging, particularly beneficial in biological system. The WET utilizes time-lens to perform the optical Fourier transform, and the time-to-wavelength conversion generates a wavelength-encoded image of optical scattering from internal microstructures, analogous to the interferometery-based imaging such as optical coherence tomography. Optical Fourier transform, in principle, comes with twice as good axial resolution over the electrical Fourier transform, and will greatly simplify the digital signal processing after the data acquisition. As a proof-of-principle demonstration, a 150 -μm (ideally 36 μm) resolution is achieved based on a 7.5-nm bandwidth swept-pump, using a conventional optical spectrum analyzer. This approach can potentially achieve up to 100-MHz or even higher frame rate with some proven ultrafast spectrum analyzer. We believe that this technique is innovative towards the next-generation ultrafast optical tomographic imaging application.

  17. Mass spectral peak distortion due to Fourier transform signal processing.

    PubMed

    Rockwood, Alan L; Erve, John C L

    2014-12-01

    Distortions of peaks can occur when one uses the standard method of signal processing of data from the Orbitrap and other FT-based methods of mass spectrometry. These distortions arise because the standard method of signal processing is not a linear process. If one adds two or more functions, such as time-dependent signals from a Fourier transform mass spectrometer and performs a linear operation on the sum, the result is the same as if the operation was performed on separate functions and the results added. If this relationship is not valid, the operation is non-linear and can produce unexpected and/or distorted results. Although the Fourier transform itself is a linear operator, the standard algorithm for processing spectra in Fourier transform-based methods include non-linear mathematical operators such that spectra processed by the standard algorithm may become distorted. The most serious consequence is that apparent abundances of the peaks in the spectrum may be incorrect. In light of these considerations, we performed theoretical modeling studies to illustrate several distortion effects that can be observed, including abundance distortions. In addition, we discuss experimental systems where these effects may manifest, including suggested systems for study that should demonstrate these peak distortions. Finally, we point to several examples in the literature where peak distortions may be rationalized by the phenomena presented here.

  18. 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.

  19. Cryogenic helium as stopping medium for high-energy ions

    NASA Astrophysics Data System (ADS)

    Purushothaman, S.; Dendooven, P.; Moore, I.; Penttilä, H.; Ronkainen, J.; Saastamoinen, A.; Äystö, J.; Peräjärvi, K.; Takahashi, N.; Gloos, K.

    2008-10-01

    We have investigated the survival and transport efficiency of 219Rn ions emitted by a 223Ra source in high-density cryogenic helium gas, with ionisation of the gas induced by a proton beam. The combined efficiency of ion survival and transport by an applied electric field was measured as a function of ionisation rate density for electric fields up to 160 V/cm and for three temperature and density combinations: 77 K, 0.18 mg/cm3, 10 K, 0.18 mg/cm3 and 10 K, 0.54 mg/cm3. At low beam intensity or high electric field, an efficiency of 30 % is obtained, confirming earlier results. A sharp drop in efficiency is observed at a "threshold" ionisation rate density which increases with the square of the applied electric field. At 160 V/cm, the efficiency stays above 10% up to an ionisation rate density of 1012 ion-electron pairs/cm3/s. The observed behaviour is understood as the result of shielding of the applied field by the weak plasma created by the proton beam: it counteracts the effective transport of ions and electrons, leading to recombination between the two. We conclude that cryogenic helium gas at high-density and high electric field is a promising medium for the transformation of very high-energy ions into low-energy ones.

  20. The parallel implementation of the one-dimensional Fourier transformed Vlasov Poisson system

    NASA Astrophysics Data System (ADS)

    Eliasson, Bengt

    2005-08-01

    A parallel implementation of an algorithm for solving the one-dimensional, Fourier transformed Vlasov-Poisson system of equations is documented, together with the code structure, file formats and settings to run the code. The properties of the Fourier transformed Vlasov-Poisson system is discussed in connection with the numerical solution of the system. The Fourier method in velocity space is used to treat numerical problems arising due the filamentation of the solution in velocity space. Outflow boundary conditions in the Fourier transformed velocity space removes the highest oscillations in velocity space. A fourth-order compact Padé scheme is used to calculate derivatives in the Fourier transformed velocity space, and spatial derivatives are calculated with a pseudo-spectral method. The parallel algorithms used are described in more detail, in particular the parallel solver of the tri-diagonal systems occurring in the Padé scheme. Program summaryTitle of program:vlasov Catalogue identifier:ADVQ Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVQ Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Operating system under which the program has been tested: Sun Solaris; HP-UX; Read Hat Linux Programming language used: FORTRAN 90 with Message Passing Interface (MPI) Computers: Sun Ultra Sparc; HP 9000/785; HP IPF (Itanium Processor Family) ia64 Cluster; PCs cluster Number of lines in distributed program, including test data, etc.:3737 Number of bytes in distributed program, including test data, etc.:18 772 Distribution format: tar.gz Nature of physical problem: Kinetic simulations of collisionless electron-ion plasmas. Method of solution: A Fourier method in velocity space, a pseudo-spectral method in space and a fourth-order Runge-Kutta scheme in time. Memory required to execute with typical data: Uses typically of the order 10 5-10 6 double precision numbers. Restriction on the complexity of the problem: The program uses

  1. Experimental considerations and scaling property of the fractional Fourier transform

    NASA Astrophysics Data System (ADS)

    Lohmann, Adolf W.; Zalevsky, Zeev; Dorsch, Rainer G.; Mendlovic, David

    1998-01-01

    The fractional Fourier transform (FRT) is a mathematical operation which is useful in several branches of physics and signal processing. The FRT can be performed by a simple optical experiment. The FRT reacts in a somewhat complicated manner to a shift or to a scale change of the input. Likewise, a scaling change of the experimental parameters (wavelength, focal lengths) means a non-trivial change of the associated FRT. We study the scaling behavior of the FRT mainly from the experimentalists point of view. Some computer simulations illustrate our conclusions. A theoretical comment: The FRT is a two-parameter family of transformations.

  2. IR spectral depth profiling using Fourier transform photothermal beam deflection

    NASA Astrophysics Data System (ADS)

    Varlashkin, P. G.; Low, M. J. D.

    1986-05-01

    Fourier transform IR photothermal beam-deflection spectroscopy (PBDS) was used to make spectral depth-profiling measurements with synthetic bilayer samples of polyethylene/nitrocellulose, with a commercial plastic having surface printing and with a single human hair. An interferometer modified to operate at several scan speeds was used to record the spectra, without the cell-resonance problems found with photoacoustic spectroscopy (PAS). The utility of spectral depth profiling is discussed; significant S/N improvements seem to be needed and, with either PBDS or PAS, a wider range of modulation frequencies is required for the methods to be useful.

  3. Transfer Function Identification Using Orthogonal Fourier Transform Modeling Functions

    NASA Technical Reports Server (NTRS)

    Morelli, Eugene A.

    2013-01-01

    A method for transfer function identification, including both model structure determination and parameter estimation, was developed and demonstrated. The approach uses orthogonal modeling functions generated from frequency domain data obtained by Fourier transformation of time series data. The method was applied to simulation data to identify continuous-time transfer function models and unsteady aerodynamic models. Model fit error, estimated model parameters, and the associated uncertainties were used to show the effectiveness of the method for identifying accurate transfer function models from noisy data.

  4. Particle field holography data reduction by Fourier transform analysis

    NASA Technical Reports Server (NTRS)

    Hess, Cecil F.; Trolinger, James D.

    1987-01-01

    The size distribution of a particle field hologram is obtained with a Fourier transformation of the Fraunhofer diffraction pattern of the reconstructed hologram. Off-axis absorption holograms of particle fields with known characteristics were obtained and analyzed with a commercially available instrument. The mean particle size of the reconstructed hologram was measured with an error of + or - 5 percent, while the distribution broadening was estimated within + or - 15 percent. Small sections of a pulsed laser hologram of a synthetic fuel spray were analyzed with this method thus yielding a spatially resolved size distribution. The method yields fast and accurate automated analysis of particle field holograms.

  5. Birefringent Fourier transform imaging spectrometer with a rotating retroreflector.

    PubMed

    Bai, Caixun; Li, Jianxin; Shen, Yan; Zhou, Jianqiang

    2016-08-01

    A birefringent Fourier transform imaging spectrometer with a new lateral shearing interferometer is presented. The interferometer includes a Wollaston prism and a retroreflector. It splits an incident light beam into two shearing parallel parts to obtain interference fringe patterns of an imaging target, which is well established as an aid in reducing problems associated with optical alignment and manufacturing precision. Continuously rotating the retroreflector enables the spectrometer to acquire two-dimensional spectral images without spatial scanning. This technology, with a high work efficiency and low complexity, is inherently compact and robust. The effectiveness of the proposed method is demonstrated by the experimental results. PMID:27472640

  6. Fourier-transform Raman spectroscopic study of human hair

    NASA Astrophysics Data System (ADS)

    Akhtar, W.; Edwards, H. G. M.; Farwell, D. W.; Nutbrown, M.

    1997-07-01

    Fourier-transform Raman microscopic spectra of normal, untreated and bleached hair fibres are presented. Vibrational assignments are made and differences are ascribed to the production of cysteic acid from cysteine. Changes in conformation associated with the disulphide bond in the keratotic component are noted from the ν(CSSC) vibrational modes at wave numbers near 500 cm -1. Raman spectra of hair root ends have also been investigated with a diminution in cysteine content being observed. Application of the technique to the biomedical investigation of healthy and diseased hair is proposed.

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

    SciTech Connect

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

    2011-07-15

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

  8. A VLSI architecture for simplified arithmetic Fourier transform algorithm

    NASA Technical Reports Server (NTRS)

    Reed, Irving S.; Shih, Ming-Tang; Truong, T. K.; Hendon, E.; Tufts, D. W.

    1992-01-01

    The arithmetic Fourier transform (AFT) is a number-theoretic approach to Fourier analysis which has been shown to perform competitively with the classical FFT in terms of accuracy, complexity, and speed. Theorems developed in a previous paper for the AFT algorithm are used here to derive the original AFT algorithm which Bruns found in 1903. This is shown to yield an algorithm of less complexity and of improved performance over certain recent AFT algorithms. A VLSI architecture is suggested for this simplified AFT algorithm. This architecture uses a butterfly structure which reduces the number of additions by 25 percent of that used in the direct method.

  9. Double passing the Kitt Peak 1-m Fourier transform spectrometer

    NASA Technical Reports Server (NTRS)

    Jennings, D. E.; Hubbard, R.; Brault, J. W.

    1985-01-01

    Attention is given to a simple technique for performing the conversion of the Kitt Peak 1-m Fourier transform spectrometer's dual input/output optical configuration to a double pass configuration that improves spectral resolution by a factor of 2. The modification is made by placing a flat mirror in the output beam from each cat's eye, retroreflecting the beams back through the cat's eyes to the first beam splitter. A single detector is placed at the second input port, which then becomes the instrument's output.

  10. Beam profile for the Herschel-SPIRE Fourier transform spectrometer.

    PubMed

    Makiwa, Gibion; Naylor, David A; Ferlet, Marc; Salji, Carl; Swinyard, Bruce; Polehampton, Edward; van der Wiel, Matthijs H D

    2013-06-01

    One of the instruments on board the Herschel Space Observatory is the Spectral and Photometric Imaging Receiver (SPIRE). SPIRE employs a Fourier transform spectrometer with feed-horn-coupled bolometers to provide imaging spectroscopy. To interpret the resultant spectral images requires knowledge of the wavelength-dependent beam, which in the case of SPIRE is complicated by the use of multimoded feed horns. In this paper we describe a series of observations and the analysis conducted to determine the wavelength dependence of the SPIRE spectrometer beam profile.

  11. Birefringent Fourier transform imaging spectrometer with a rotating retroreflector.

    PubMed

    Bai, Caixun; Li, Jianxin; Shen, Yan; Zhou, Jianqiang

    2016-08-01

    A birefringent Fourier transform imaging spectrometer with a new lateral shearing interferometer is presented. The interferometer includes a Wollaston prism and a retroreflector. It splits an incident light beam into two shearing parallel parts to obtain interference fringe patterns of an imaging target, which is well established as an aid in reducing problems associated with optical alignment and manufacturing precision. Continuously rotating the retroreflector enables the spectrometer to acquire two-dimensional spectral images without spatial scanning. This technology, with a high work efficiency and low complexity, is inherently compact and robust. The effectiveness of the proposed method is demonstrated by the experimental results.

  12. A high-resolution Fourier-transform infrared spectrometer.

    NASA Technical Reports Server (NTRS)

    Johnson, H. L.; Forbes, F. F.; Thompson, R. I.; Steinmetz , D. L.; Harris, O.

    1973-01-01

    We have developed a Fourier-transform infrared spectrometer having a resolution of 0.5/cm over the range of wavelength from 1 to 5.5 microns. It has been used to observe the sun over this wavelength range from a Lear Jet flying at an altitude of 14 km, and to observe a number of stars from the ground, using the 229-cm telescope of the Steward Observatory and the 152-cm aluminum-mirror telescope at the Observatorio Astronomico Nacional in the Sierra de San Pedro Martir, Baja California, Mexico. The solar spectrum is given here, while the ground-based spectra are being published separately.

  13. Discrete Fourier Transform in a Complex Vector Space

    NASA Technical Reports Server (NTRS)

    Dean, Bruce H. (Inventor)

    2015-01-01

    An image-based phase retrieval technique has been developed that can be used on board a space based iterative transformation system. Image-based wavefront sensing is computationally demanding due to the floating-point nature of the process. The discrete Fourier transform (DFT) calculation is presented in "diagonal" form. By diagonal we mean that a transformation of basis is introduced by an application of the similarity transform of linear algebra. The current method exploits the diagonal structure of the DFT in a special way, particularly when parts of the calculation do not have to be repeated at each iteration to converge to an acceptable solution in order to focus an image.

  14. SCUBA-2 Fourier transform spectrometer (FTS-2) commissioning results

    NASA Astrophysics Data System (ADS)

    Gom, Brad G.; Naylor, David A.; Friberg, Per; Bell, Graham S.; Bintley, Daniel; Abdelazim, Sherif; Sherwood, Matt

    2014-07-01

    We present the latest commissioning results and instrument performance for the SCUBA-2 imaging Fourier Transform Spectrometer (FTS-2) installed at the James Clerk Maxwell Telescope (JCMT). This ancillary instrument provides intermediate spectral resolution (R ~10 to 5000) across both the 450 and 850 μm atmospheric transmission windows with a FOV of ~5 arcmin2. The superconducting TES sensors and SQUID readout of SCUBA-2 present unique challenges for operation of an FTS; the sensitivity requirements demand high detector linearity and stability in addition to control of systematic atmospheric and optical spillover effects. We discuss the challenges encountered during commissioning and ongoing efforts to mitigate their effects.

  15. Fiber-optic thermometer using Fourier transform spectroscopy

    NASA Technical Reports Server (NTRS)

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

    1991-01-01

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

  16. Fourier transform approach in modulation technique of experimental measurements.

    PubMed

    Khazimullin, M V; Lebedev, Yu A

    2010-04-01

    An application of Fourier transform approach in modulation technique of experimental studies is considered. This method has obvious advantages compared with traditional lock-in amplifiers technique--simple experimental setup, a quickly available information on all the required harmonics, high speed of data processing using fast Fourier transform algorithm. A computationally simple, fast and accurate Fourier coefficients interpolation (FCI) method has been implemented to obtain a useful information from harmonics of a multimode signal. Our analysis shows that in this case FCI method has a systematical error (bias) of a signal parameters estimation, which became essential for the short data sets. Hence, a new differential Fourier coefficients interpolation (DFCI) method has been suggested, which is less sensitive to a presence of several modes in a signal. The analysis has been confirmed by simulations and measurements of a quartz wedge birefringence by means of the photoelastic modulator. The obtained bias, noise level, and measuring speed are comparable and even better than in lock-in amplifier technique. Moreover, presented DFCI method is expected to be promised candidate for using in actively developing imaging systems based on the modulation technique requiring fast digital signal processing of large data sets.

  17. Fourier-Transform Ghost Imaging with Hard X Rays.

    PubMed

    Yu, Hong; Lu, Ronghua; Han, Shensheng; Xie, Honglan; Du, Guohao; Xiao, Tiqiao; Zhu, Daming

    2016-09-01

    Knowledge gained through x-ray crystallography fostered structural determination of materials and greatly facilitated the development of modern science and technology in the past century. However, it is only applied to crystalline structures and cannot resolve noncrystalline materials. Here we demonstrate a novel lensless Fourier-transform ghost imaging method with pseudothermal hard x rays that extends x-ray crystallography to noncrystalline samples. By measuring the second-order intensity correlation function of the light, Fourier-transform diffraction pattern of a complex amplitude sample is achieved at the Fresnel region in our experiment and the amplitude and phase distributions of the sample in the spatial domain are retrieved successfully. For the first time, ghost imaging is experimentally realized with x rays. Since a highly coherent x-ray source is not required, the method can be implemented with laboratory x-ray sources and it also provides a potential solution for lensless diffraction imaging with fermions, such as neutrons and electrons where intensive coherent sources usually are not available.

  18. Ultrafast and versatile spectroscopy by temporal Fourier transform.

    PubMed

    Zhang, Chi; Wei, Xiaoming; Marhic, Michel E; Wong, Kenneth K Y

    2014-06-18

    One of the most remarkable and useful properties of a spatially converging lens system is its inherent ability to perform the Fourier transform; the same applies for the time-lens system. At the back focal plane of the time-lens, the spectral information can be instantaneously obtained in the time axis. By implementing temporal Fourier transform for spectroscopy applications, this time-lens-based architecture can provide orders of magnitude improvement over the state-of-art spatial-dispersion-based spectroscopy in terms of the frame rate. On the other hand, in addition to the single-lens structure, the multi-lens structures (e.g. telescope or wide-angle scope) will provide very versatile operating conditions. Leveraging the merit of instantaneous response, as well as the flexible lens structure, here we present a 100-MHz frame rate spectroscopy system - the parametric spectro-temporal analyzer (PASTA), which achieves 17 times zoom in/out ratio for different observation ranges.

  19. 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.

  20. 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.

  1. [Fourier Transform Spectrometer Based on Rotating Parallel-Mirror-Pair].

    PubMed

    Zhao, Bao-wei; Xiangli, Bin; Cai, Qi-sheng; Lü, Qun-bo; Zhou, Jin-song

    2015-11-01

    In the temporally-modulated Fourier transform spectroscopy, the translational moving mirror is difficult to drive accurately, causing tilt and shear problems. While, a rotational moving mirror can solve these problems. A rotary Fourier transform spectrometer is recommanded in this paper. Its principle is analyzed and the optical path difference is deduced. Also, the constrains for engineering realization are presented. This spectrometer consists of one beamsplitter, two fixed mirrors, one rotating parallel mirror pair, a collimating lens, a collecting lens, and one detector. From it's principle, this spectrometer show a simple structure, and it is assembled and adjustmented easily because the two split light are interfered with each other after reflected through the same plane mirror; By calculating the expression of it's optical path difference, the spectrometer is easy to realize large optical path difference, meaning high spectral resolution; Through analyzing it's engineering design constraints and computer simulation, it is known that the spectrometer should get the high resolution sample by high-speed spinning motor, so it is easy to achieve precise motion control, good stability, fast measurement speed.

  2. Fourier-Transform Ghost Imaging with Hard X Rays

    NASA Astrophysics Data System (ADS)

    Yu, Hong; Lu, Ronghua; Han, Shensheng; Xie, Honglan; Du, Guohao; Xiao, Tiqiao; Zhu, Daming

    2016-09-01

    Knowledge gained through x-ray crystallography fostered structural determination of materials and greatly facilitated the development of modern science and technology in the past century. However, it is only applied to crystalline structures and cannot resolve noncrystalline materials. Here we demonstrate a novel lensless Fourier-transform ghost imaging method with pseudothermal hard x rays that extends x-ray crystallography to noncrystalline samples. By measuring the second-order intensity correlation function of the light, Fourier-transform diffraction pattern of a complex amplitude sample is achieved at the Fresnel region in our experiment and the amplitude and phase distributions of the sample in the spatial domain are retrieved successfully. For the first time, ghost imaging is experimentally realized with x rays. Since a highly coherent x-ray source is not required, the method can be implemented with laboratory x-ray sources and it also provides a potential solution for lensless diffraction imaging with fermions, such as neutrons and electrons where intensive coherent sources usually are not available.

  3. Integrated optics in an electrically scanned imaging Fourier transform spectrometer

    NASA Technical Reports Server (NTRS)

    Breckinridge, James B. (Inventor); Ocallaghan, Fred G. (Inventor)

    1982-01-01

    An efficient, lightweight and stable, Fourier transform spectrometer was developed. The mechanical slide mechanism needed to create a path difference was eliminated by the use of retro-reflecting mirrors in a monolithic interferometer assembly in which the mirrors are not at 90 degrees to the propagation vector of the radiation, but rather at a small angle. The resulting plane wave fronts create a double-sided inteferogram of the source irradiance distribution which is detected by a charge-coupled device image sensor array. The position of each CCD pixel in the array is an indication of the path difference between the two retro-reflecting mirrors in the monolithic optical structure. The Fourier transform of the signals generated by the image sensor provide the spectral irradiance distribution of the source. For imaging, the interferometer assembly scans the source of irradiation by moving the entire instrument, such as would occur if it was fixedly mounted to a moving platform, i.e., a spacecraft. During scanning, the entrace slot to the monolithic optical structure sends different pixels to corresponding interferograms detected by adjacent columns of pixels of the image sensor.

  4. Fourier-Transform Ghost Imaging with Hard X Rays.

    PubMed

    Yu, Hong; Lu, Ronghua; Han, Shensheng; Xie, Honglan; Du, Guohao; Xiao, Tiqiao; Zhu, Daming

    2016-09-01

    Knowledge gained through x-ray crystallography fostered structural determination of materials and greatly facilitated the development of modern science and technology in the past century. However, it is only applied to crystalline structures and cannot resolve noncrystalline materials. Here we demonstrate a novel lensless Fourier-transform ghost imaging method with pseudothermal hard x rays that extends x-ray crystallography to noncrystalline samples. By measuring the second-order intensity correlation function of the light, Fourier-transform diffraction pattern of a complex amplitude sample is achieved at the Fresnel region in our experiment and the amplitude and phase distributions of the sample in the spatial domain are retrieved successfully. For the first time, ghost imaging is experimentally realized with x rays. Since a highly coherent x-ray source is not required, the method can be implemented with laboratory x-ray sources and it also provides a potential solution for lensless diffraction imaging with fermions, such as neutrons and electrons where intensive coherent sources usually are not available. PMID:27661686

  5. Relationship between fractional calculus and fractional Fourier transform

    NASA Astrophysics Data System (ADS)

    Zhang, Yanshan; Zhang, Feng; Lu, Mingfeng

    2015-09-01

    The fractional calculus (FC) deals with integrals and derivatives of arbitrary (i.e., non-integer) order, and shares its origins with classical integral and differential calculus. The fractional Fourier transform (FRFT), which has been found having many applications in optics and other areas, is a generalization of the usual Fourier transform. The FC and the FRFT are two of the most interesting and useful fractional areas. In recent years, it appears many papers on the FC and FRFT, however, few of them discuss the connection of the two fractional areas. We study their relationship. The relational expression between them is deduced. The expectation of interdisciplinary cross fertilization is our motivation. For example, we can use the properties of the FC (non-locality, etc.) to solve the problem which is difficult to be solved by the FRFT in optical engineering; we can also through the physical meaning of the FRFT optical implementation to explain the physical meaning of the FC. The FC and FRFT approaches can be transposed each other in the two fractional areas. It makes that the success of the fractional methodology is unquestionable with a lot of applications, namely in nonlinear and complex system dynamics and image processing.

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

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

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

  7. How Suitable is Matrix-Assisted Laser Desorption/Ionization-Time-of-Flight for Metabolite Imaging from Clinical Formalin-Fixed and Paraffin-Embedded Tissue Samples in Comparison to Matrix-Assisted Laser Desorption/Ionization-Fourier Transform Ion Cyclotron Resonance Mass Spectrometry?

    PubMed

    Buck, Achim; Balluff, Benjamin; Voss, Andreas; Langer, Rupert; Zitzelsberger, Horst; Aichler, Michaela; Walch, Axel

    2016-05-17

    In research and clinical settings, formalin-fixed and paraffin-embedded (FFPE) tissue specimens are collected routinely and therefore this material constitutes a highly valuable source to gather insight in metabolic changes of diseases. Among mass spectrometry techniques to examine the molecular content of FFPE tissue, mass spectrometry imaging (MSI) is the most appropriate when morphological and histological features are to be related to metabolic information. Currently, high-resolution mass spectrometers are widely used for metabolomics studies. However, with regards to matrix-assisted laser desorption/ionization (MALDI) MSI, no study has so far addressed the necessity of instrumental mass resolving power in terms of clinical diagnosis and prognosis using archived FFPE tissue. For this matter we performed for the first time a comprehensive comparison between a high mass resolution Fourier-transform ion cyclotron resonance (FTICR) mass spectrometer and a time-of-flight (TOF) instrument with lower mass resolving power. Spectra analysis revealed that about one-third of the detected peaks remained unresolved by MALDI-TOF, which led to a 3-5 times lower number of m/z features compared to FTICR measurements. Overlaid peak information and background noise in TOF images made a precise assignment of molecular attributes to morphological features more difficult and limited classification approaches. This clearly demonstrates the need for high-mass resolution capabilities for metabolite imaging. Nevertheless, MALDI-TOF allowed reproducing and verifying individual markers identified previously by MALDI-FTICR MSI. The systematic comparison gives rise to a synergistic combination of the different MSI platforms for high-throughput discovery and validation of biomarkers.

  8. Resolution-enhanced Fourier transform infrared spectroscopy study of the environment of phosphate ions in the early deposits of a solid phase of calcium-phosphate in bone and enamel, and their evolution with age. I: Investigations in the upsilon 4 PO4 domain.

    PubMed

    Rey, C; Shimizu, M; Collins, B; Glimcher, M J

    1990-06-01

    In order to investigate the possible existence in biological and poorly crystalline synthetic apatites of local atomic organizations different from that of apatite, resolution-enhanced, Fourier transform infrared spectroscopy studies were carried out on chicken bone, pig enamel, and poorly crystalline synthetic apatites containing carbonate and HPO4(2-) groups. The spectra obtained were compared to those of synthetic well crystallized apatites (stoichiometric hydroxyapatite, HPO4(2-)-containing apatite, type B carbonate apatite) and nonapatitic calcium phosphates which have been suggested as precursors of the apatitic phase [octacalcium phosphate (OCP), brushite, and beta tricalcium phosphate and whitlockite]. The spectra of bone and enamel, as well as poorly crystalline, synthetic apatite in the upsilon 4 PO4 domain, exhibit, in addition to the three apatitic bands, three absorption bands that were shown to be independent of the organic matrix. Two low-wave number bands at 520-530 and 540-550 cm-1 are assigned to HPO4(2-). Reference to known calcium phosphates shows that bands in this domain also exist in HPO4(2-)-containing apatite, brushite, and OCP. However, the lack of specific absorption bands prevents a clear identification of these HPO4(2-) environments. The third absorption band (610-615 cm-1) is not related to HPO4(2-) or OH- ions. It appears to be due to a labile PO4(3-) environment which could not be identified with any phosphate environment existing in our reference samples, and thus seems specific of poorly crystalline apatites. Correlation of the variations in band intensities show that 610-615 cm-1 band is related to an absorption band at 560 cm-1 superimposed on an apatite band. All the nonapatitic phosphate environments were shown to decrease during aging of enamel, bone, and synthetic apatites. Moreover, EDTA etching show that the labile PO4(3-) environment exhibited a heterogeneous distribution in the insoluble precipitate.

  9. Solar radiometry at millimeter wavelengths. [Fast Fourier Transformation solutions

    NASA Technical Reports Server (NTRS)

    Henze, W.

    1974-01-01

    In the area of resolution enhancement, the use of Fast Fourier Transform programs was investigated for possible application to millimeter wavelength maps of the sun. A difficulty arises with the La Posta maps in that they are limited to 35 arc-minutes square while the smeared out solar image is larger than that. A list of possible cometary emission lines near 13 millimeters is presented. Although preparation of the list was inspired by the appearance of Comet Kohoutek, the results are applicable to any future comet. The brightness temperature of the sun at 8.6 millimeters was measured using the moon as a calibration source. The result does not confirm a deep absorption feature as apparently observed by earlier workers.

  10. Motion saliency detection using a temporal fourier transform

    NASA Astrophysics Data System (ADS)

    Chen, Zhe; Wang, Xin; Sun, Zhen; Wang, Zhijian

    2016-06-01

    Motion saliency detection aims at detecting the dynamic semantic regions in a video sequence. It is very important for many vision tasks. This paper proposes a new type of motion saliency detection method, Temporal Fourier Transform, for fast motion saliency detection. Different from conventional motion saliency detection methods that use complex mathematical models or features, variations in the phase spectrum of consecutive frames are identified and extracted as the key to obtaining the location of salient motion. As all the calculation is made on the temporal frequency spectrum, our model is independent of features, background models, or other forms of prior knowledge about scenes. The benefits of the proposed approach are evaluated for various videos where the number of moving objects, illumination, and background are all different. Compared with some the state of the art methods, our method achieves both good accuracy and fast computation.

  11. Sound resonance in pipes with discrete Fourier transform

    NASA Astrophysics Data System (ADS)

    Aljalal, Abdulaziz M.

    2015-09-01

    Sound resonance in pipes is investigated using a readily available setup consisting of a pipe, loudspeaker, microphone, and laptop. Discrete Fourier transform is used to extract the amplitude and phase spectra from the recorded sound enabling determination of locations and shapes of resonance peaks accurately. Either white noise signal or sharp pulse signal is used as an excited input sound signal. Both have broad frequency spectra and the difference between them is explored. The shapes of the amplitude and phase spectra are found to be well fitted to the predicted shapes. The pipe is either closed at both ends, closed at only one end, or open at both ends. The speed of sound and the effective location of reflection at the open end are in excellent agreement with theory.

  12. Quantum Fourier transform performance scaling; defective rotation gates

    NASA Astrophysics Data System (ADS)

    Nam, Yunseong; Blumel, Reinhold

    2015-03-01

    We investigate analytically and numerically the quantum Fourier transform (QFT) with defective controlled rotation (CROT) gates. We find that the QFT can tolerate systematic and random defects up to 30 % and still perform its function. Analytical scaling laws of QFT performance are derived with respect to the number of qubits n, the size δ of systematic defects, and size ɛ of random defects. Our analytical results are in excellent agreement with numerical simulations. In addition, we present an unexpected result: The performance of the defective QFT does not deteriorate with increasing n, but approaches a constant that scales in ɛ. We derive an analytical formula that accurately reproduces the ɛ scaling of the performance plateaus. The extraordinary robustness of the QFT with respect to static gate defects displayed in our numerical and analytical calculations should be a welcome boon for laboratory and industrial realizations of quantum circuitry.

  13. Indirect Fourier transform in the context of statistical inference.

    PubMed

    Muthig, Michael; Prévost, Sylvain; Orglmeister, Reinhold; Gradzielski, Michael

    2016-09-01

    Inferring structural information from the intensity of a small-angle scattering (SAS) experiment is an ill-posed inverse problem. Thus, the determination of a solution is in general non-trivial. In this work, the indirect Fourier transform (IFT), which determines the pair distance distribution function from the intensity and hence yields structural information, is discussed within two different statistical inference approaches, namely a frequentist one and a Bayesian one, in order to determine a solution objectively From the frequentist approach the cross-validation method is obtained as a good practical objective function for selecting an IFT solution. Moreover, modern machine learning methods are employed to suppress oscillatory behaviour of the solution, hence extracting only meaningful features of the solution. By comparing the results yielded by the different methods presented here, the reliability of the outcome can be improved and thus the approach should enable more reliable information to be deduced from SAS experiments. PMID:27580204

  14. Discrimination of different Chrysanthemums with Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Liu, Hong-xia; Zhou, Qun; Sun, Su-qin; Bao, Hong-juan

    2008-07-01

    Use Fourier transform infrared spectroscopy (FT-IR) to analyze simultaneously the main chemical constituents in different solvent extracts of seven kinds of Chrysanthemum samples of different regions. The findings indicate that different Chrysanthemum samples have dissimilar fingerprint characters in FT-IR spectra. Such spectral technique can provide substance structural information of the complicated test samples. According to these spectral fingerprint features, we cannot only identify the main components of different extracts, but also distinguish the origins of the Chrysanthemum samples from different regions easily, which is a troublesome work by existing analytical methods. FT-IR, with the characters of speediness, good repeatability and easy operation, can be used as an effective analytical means to study the complicated system, in our research, the tradition Chinese medicines.

  15. Generation of Fourier-transform-limited heralded single photons

    SciTech Connect

    U'Ren, Alfred B.; Jeronimo-Moreno, Yasser; Garcia-Gracia, Hipolito

    2007-02-15

    In this paper we study the spectral (temporal) properties of heralded single photon wave packets, triggered by the detection of an idler photon in the process of parametric down conversion. The generated single photons are studied within the framework of the chronocyclic Wigner function, from which the single photon spectral width and temporal duration can be computed. We derive specific conditions on the two-photon joint spectral amplitude which result in both pure and Fourier-transform-limited heralded single photons. Likewise, we present specific source geometries which lead to the fulfillment of these conditions and show that one of these geometries leads, for a given pump bandwidth, to the temporally shortest possible heralded single photon wave packets.

  16. Fourier Transform for Fermionic Systems and the Spectral Tensor Network

    NASA Astrophysics Data System (ADS)

    Ferris, Andrew J.

    2014-07-01

    Leveraging the decomposability of the fast Fourier transform, I propose a new class of tensor network that is efficiently contractible and able to represent many-body systems with local entanglement that is greater than the area law. Translationally invariant systems of free fermions in arbitrary dimensions as well as 1D systems solved by the Jordan-Wigner transformation are shown to be exactly represented in this class. Further, it is proposed that these tensor networks be used as generic structures to variationally describe more complicated systems, such as interacting fermions. This class shares some similarities with the Evenbly-Vidal branching multiscale entanglement renormalization ansatz, but with some important differences and greatly reduced computational demands.

  17. A rheumatoid arthritis study by Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

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

    2012-01-01

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

  18. On the abstracted dataflow complexity of Fast Fourier Transforms

    SciTech Connect

    Boehm, A.P.W.; Hiromoto, R.E.; Kelly, K.A.; Ashley, J.M.

    1992-05-01

    In this paper we develop and analyze the simulated performance of codes for the Fast Fourier Transform written in If and targeted for execution on Motorola`s dataflow machine Monsoon. The FFT application is of interest because of its computational parallelism, its requirement for global communications, and its array element data dependences. We use the parallel profiling simulator Id World to study the dataflow performance of various implementations. Our approach is comparative. We study two approaches, a recursive and an iterative one, and in each version we examine the effect of a variety of implementations. We contend that only through such comparative evaluations can significant insight be gained in understanding the computational and structural details of functional algorithms.

  19. Fourier Transform Mass Spectrometry: The Transformation of Modern Environmental Analyses

    PubMed Central

    Lim, Lucy; Yan, Fangzhi; Bach, Stephen; Pihakari, Katianna; Klein, David

    2016-01-01

    Unknown compounds in environmental samples are difficult to identify using standard mass spectrometric methods. Fourier transform mass spectrometry (FTMS) has revolutionized how environmental analyses are performed. With its unsurpassed mass accuracy, high resolution and sensitivity, researchers now have a tool for difficult and complex environmental analyses. Two features of FTMS are responsible for changing the face of how complex analyses are accomplished. First is the ability to quickly and with high mass accuracy determine the presence of unknown chemical residues in samples. For years, the field has been limited by mass spectrometric methods that were based on knowing what compounds of interest were. Secondly, by utilizing the high resolution capabilities coupled with the low detection limits of FTMS, analysts also could dilute the sample sufficiently to minimize the ionization changes from varied matrices. PMID:26784175

  20. Fourier transform infrared phase shift cavity ring down spectrometer

    NASA Astrophysics Data System (ADS)

    Schundler, Elizabeth; Mansur, David J.; Vaillancourt, Robert; Benedict-Gill, Ryan; Newbry, Scott P.; Engel, James R.; Rentz Dupuis, Julia

    2013-05-01

    We report on our current status towards the development of a prototype Fourier transform infrared phase shift cavity ring down spectrometer (FTIR-PS-CRDS) system under a U.S. EPA SBIR contract. Our system uses the inherent wavelength-dependent modulation imposed by the FTIR on a broadband thermal source for the phase shift measurement. This spectrally-dependent phase shift is proportional to the spectrally-dependent ring down time, which is proportional to the losses of the cavity including those due to molecular absorption. Our approach is a broadband and spectral range enhancement to conventional CRDS which is typically done in the near IR at a single wavelength; at the same time our approach is a sensitivity enhancement to traditional FTIR owing to the long effective path of the resonant cavity. In this paper we present a summary of the theory including performance projections and the design details of the prototype FTIR-PS-CRDS system.

  1. Voigt line infrared atmospheric transmittance calculations by Fourier transform

    NASA Astrophysics Data System (ADS)

    Neuendorffer, A. C.

    1980-04-01

    The absorption coefficient space of an IR atmospheric path contains the linear superposition of many Voigt spectral lines. This paper discusses the practical application of Karp's method to the simulation of satellite transmittance and radiance observations by using fast Fourier transforms on the recursively generated Voigt transforms. Although the procedure is physically straightforward, it is nonetheless computationally demanding and suited primarily to narrow isolated Q-branch regions. Performing the calculation on a 2.4/cm wide 15-micron CO2 Q-branch region demonstrates that 4% of the total absorption takes place above 0.1 mb. This absorption is in the cold mesopause and results in a 1-2% radiation deficit with its inclusion in a satellite radiation calculation.

  2. A high-resolution Fourier Transform Spectrometer for planetary spectroscopy

    NASA Technical Reports Server (NTRS)

    Cruikshank, D. P.; Sinton, W. M.

    1973-01-01

    The employment of a high-resolution Fourier Transform Spectrometer (FTS) is described for planetary and other astronomical spectroscopy in conjunction with the 88-inch telescope at Mauna Kea Observatory. The FTS system is designed for a broad range of uses, including double-beam laboratory spectroscopy, infrared gas chromatography, and nuclear magnetic resonance spectroscopy. The data system is well-suited to astronomical applications because of its great speed in acquiring and transforming data, and because of the enormous storage capability of the magnetic tape unit supplied with the system. The basic instrument is outlined 2nd some of the initial results from the first attempted use on the Mauna Kea 88-inch telescope are reported.

  3. Multifunctional metasurface lens for imaging and Fourier transform

    NASA Astrophysics Data System (ADS)

    Wen, Dandan; Yue, Fuyong; Ardron, Marcus; Chen, Xianzhong

    2016-06-01

    A metasurface can manipulate light in a desirable manner by imparting local and space-variant abrupt phase change. Benefiting from such an unprecedented capability, the conventional concept of what constitutes an optical lens continues to evolve. Ultrathin optical metasurface lenses have been demonstrated based on various nanoantennas such as V-shape structures, nanorods and nanoslits. A single device that can integrate two different types of lenses and polarities is desirable for system integration and device miniaturization. We experimentally demonstrate such an ultrathin metasurface lens that can function either as a spherical lens or a cylindrical lens, depending on the helicity of the incident light. Helicity-controllable focal line and focal point in the real focal plane, as well as imaging and 1D/2D Fourier transforms, are observed on the same lens. Our work provides a unique tool for polarization imaging, image processing and particle trapping.

  4. Multifunctional metasurface lens for imaging and Fourier transform.

    PubMed

    Wen, Dandan; Yue, Fuyong; Ardron, Marcus; Chen, Xianzhong

    2016-01-01

    A metasurface can manipulate light in a desirable manner by imparting local and space-variant abrupt phase change. Benefiting from such an unprecedented capability, the conventional concept of what constitutes an optical lens continues to evolve. Ultrathin optical metasurface lenses have been demonstrated based on various nanoantennas such as V-shape structures, nanorods and nanoslits. A single device that can integrate two different types of lenses and polarities is desirable for system integration and device miniaturization. We experimentally demonstrate such an ultrathin metasurface lens that can function either as a spherical lens or a cylindrical lens, depending on the helicity of the incident light. Helicity-controllable focal line and focal point in the real focal plane, as well as imaging and 1D/2D Fourier transforms, are observed on the same lens. Our work provides a unique tool for polarization imaging, image processing and particle trapping. PMID:27272601

  5. 3-D Printed Slit Nozzles for Fourier Transform Microwave Spectroscopy

    NASA Astrophysics Data System (ADS)

    Dewberry, Chris; Mackenzie, Becca; Green, Susan; Leopold, Ken

    2015-06-01

    3-D printing is a new technology whose applications are only beginning to be explored. In this report, we describe the application of 3-D printing to the facile design and construction of supersonic nozzles. The efficacy of a variety of designs is assessed by examining rotational spectra OCS and Ar-OCS using a Fourier transform microwave spectrometer with tandem cavity and chirped-pulse capabilities. This work focuses primarily on the use of slit nozzles but other designs have been tested as well. New nozzles can be created for 0.50 or less each, and the ease and low cost should facilitate the optimization of nozzle performance (e.g., jet temperature or cluster size distribution) for the needs of any particular experiment.

  6. [Influence of collimation system on static Fourier transform spectrometer].

    PubMed

    Jiang, Cheng-Zhi; Liang, Jing-Qiu; Liang, Zhong-Zhu; Sun, Qiang; Wang, Wei-Biao

    2014-01-01

    Collimation system provides collimated light for the static Fourier-transform spectroscopy (SFTS). Its quality is crucial to the signal to noise ratio (SNR) of SFTS. In the present paper, the physical model of SFTS was established based on the Fresnel diffraction theory by means of numerical software. The influence of collimation system on the SFTS was discussed in detail focusing on the aberrations of collimation lens and the quality of extended source. The results of simulation show that the influences of different kinds of aberrations on SNR take on obvious regularity, and in particular, the influences of off-axis aberrations on SNR are closely related to the location of off-axis point source. Finally the extended source's maximum radius allowed was obtained by simulation, which equals to 0.65 mm. The discussion results will be used for the design of collimation system.

  7. Calibration of the Geostationary Imaging Fourier Transform Spectrometer (GIFTS)

    NASA Technical Reports Server (NTRS)

    Best, F. A.; Revercomb, H. E.; Bingham, G. E.; Knuteson, R. O.; Tobin, D. C.; LaPorte, D. D.; Smith, W. L.

    2001-01-01

    The NASA New Millennium Program's Geostationary Imaging Fourier Transform Spectrometer (GIFTS) requires highly accurate radiometric and spectral calibration in order to carry out its mission to provide water vapor, wind, temperature, and trace gas profiling from geostationary orbit. A calibration concept has been developed for the GIFTS Phase A instrument design. The in-flight calibration is performed using views of two on-board blackbody sources along with cold space. A radiometric calibration uncertainty analysis has been developed and used to show that the expected performance for GIFTS exceeds its top level requirement to measure brightness temperature to better than 1 K. For the Phase A GIFTS design, the spectral calibration is established by the highly stable diode laser used as the reference for interferogram sampling, and verified with comparisons to atmospheric calculations.

  8. Optical design of the ATMOS Fourier transform spectrometer

    NASA Technical Reports Server (NTRS)

    Abel, I. R.; Reynolds, B. R.; Breckinridge, J. B.; Pritchard, J.

    1979-01-01

    The optical system design of the ATMOS Fourier transform spectrometer to be operated from Spacelab for the measurement of stratospheric trace molecules is described. The design contains features which can achieve the required fringe contrast of 80% and spectral resolution of 0.02/cm over a spectral range of 2-16 microns. In particular, the design is based on the following features which alleviate the usual requirements for alignment precision: (1) 'cat's eye' mirror configuration in the two arms of the interferometer for retroreflection stability, (2) tilt-compensated system of beamsplitter, compensator, and fold mirrors for wavefront directional stability, (3) paraboloidal 'cat's eye' primary mirror for wavefront stability against shear, (4) rotatable compensator for matching chromatic dispersion, and (5) wedged refractive components to avoid channel spectra due to the Fabry-Perot effect.

  9. Molecular Structure and Chirality Detection by Fourier Transform Microwave Spectroscopy.

    PubMed

    Lobsiger, Simon; Perez, Cristobal; Evangelisti, Luca; Lehmann, Kevin K; Pate, Brooks H

    2015-01-01

    We describe a three-wave mixing experiment using time-separated microwave pulses to detect the enantiomer-specific emission signal of the chiral molecule using Fourier transform microwave (FTMW) spectroscopy. A chirped-pulse FTMW spectrometer operating in the 2-8 GHz frequency range is used to determine the heavy-atom substitution structure of solketal (2,2-dimethyl-1,3-dioxolan-4-yl-methanol) through analysis of the singly substituted (13)C and (18)O isotopologue rotational spectra in natural abundance. A second set of microwave horn antennas is added to the instrument design to permit three-wave mixing experiments where an enantiomer-specific phase of the signal is observed. Using samples of R-, S-, and racemic solketal, the properties of the three-wave mixing experiment are presented, including the measurement of the corresponding nutation curves to demonstrate the optimal pulse sequence.

  10. How to tickle spins with a fourier transform NMR spectrometer.

    PubMed

    Segawa, Takuya F; Carnevale, Diego; Bodenhausen, Geoffrey

    2013-02-01

    In the long bygone days of continuous-wave nuclear magnetic resonance (NMR) spectroscopy, a selected transition within a multiplet of a high-resolution spectrum could be irradiated by a highly selective continuous-wave (CW) radio-frequency (rf) field with a very weak amplitude ω(2)/(2π)≤J. This causes splittings of connected transitions, allowing one to map the connectivities of all transitions within the energy-level diagram of the spin system. Such "tickling" experiments stimulated the invention of two-dimensional spectroscopy, but seem to have been forgotten for nearly 50 years. We show that tickling can readily be achieved in homonuclear systems with Fourier transform spectrometers by applying short pulses in the intervals between the sampling points. Extensions to heteronuclear systems are even more straightforward since they can be carried out using very weak CW rf fields.

  11. A direct digital synthesis chirped pulse Fourier transform microwave spectrometer.

    PubMed

    Finneran, Ian A; Holland, Daniel B; Carroll, P Brandon; Blake, Geoffrey A

    2013-08-01

    Chirped pulse Fourier transform microwave (CP-FTMW) spectrometers have become the instrument of choice for acquiring rotational spectra, due to their high sensitivity, fast acquisition rate, and large bandwidth. Here we present the design and capabilities of a recently constructed CP-FTMW spectrometer using direct digital synthesis (DDS) as a new method for chirped pulse generation, through both a suite of extensive microwave characterizations and deep averaging of the 10-14 GHz spectrum of jet-cooled acetone. The use of DDS is more suited for in situ applications of CP-FTMW spectroscopy, as it reduces the size, weight, and power consumption of the chirp generation segment of the spectrometer all by more than an order of magnitude, while matching the performance of traditional designs. The performance of the instrument was further improved by the use of a high speed digitizer with dedicated signal averaging electronics, which facilitates a data acquisition rate of 2.1 kHz.

  12. A study of geometric phase topology using Fourier transform method

    NASA Astrophysics Data System (ADS)

    Samlan, C. T.; Naik, Dinesh N.; Viswanathan, Nirmal K.

    2016-07-01

    Topological aspect of the geometric phase (GP) due to pure polarization projection is studied using the 2D Fourier transform (2D-FT) method. Projection of orthogonal polarization state results in a phase singularity in the 2D parameter space of ellipticity and orientation of polarization ellipse. Projection of its surrounding states results in an accumulation of GP in different amount that form a spiral structure. A half wave plate-quarter wave plate combination is used to generate different polarization states which are projected using a polarizer. The accumulated phase for each orientation of the wave plate is extracted from 2D-FT of the interferogram, obtained by interfering it with a reference beam in a Mach-Zehnder like interferometer.

  13. Dual-frequency fringe Fourier transform profilometry based on defocusing

    NASA Astrophysics Data System (ADS)

    Fu, Yanjun; Wang, Yonglong; Wu, Jianfeng; Jiang, Guangyu

    2013-05-01

    Dual-frequency fringe Fourier transform profilometry (FTP) is used to measure steep objects. The dual-frequency fringe can easily be obtained through software programming. However, due to the nonlinear gamma of the projector, the second harmonic generated by the nonlinear response of the camera and the presence of noise, digital filtering becomes difficult and measurement errors are introduced, thus reducing measurement accuracy. Therefore a novel method to generate dual-frequency fringe is presented in this study to solve the aforementioned problems. A binary square wave is projected onto the measured objects. By properly defocusing, the fundamental frequency and the third harmonic components can be preserved. The generated dual-frequency fringe is used to measure the 3-D profile of a computer mouse. The experimental results verify the feasibility of this method. The proposed method has higher measurement accuracy compared with the traditional dual-frequency fringe FTP.

  14. Parallel fast Fourier transforms for non power of two data

    SciTech Connect

    Semeraro, B.D.

    1994-09-01

    This report deals with parallel algorithms for computing discrete Fourier transforms of real sequences of length N not equal to a power of two. The method described is an extension of existing power of two transforms to sequences with N a product of small primes. In particular, this implementation requires N = 2{sup p}3{sup q}5{sup r}. The communication required is the same as for a transform of length N = 2{sup p}. The algorithm presented is intended for use in the solution of partial differential equations, or in any situation in which a large number of forward and backward transforms must be performed and in which the Fourier Coefficients need not be ordered. This implementation is a one dimensional FFT but the techniques are applicable to multidimensional transforms as well. The algorithm has been implemented on a 128 node Intel Ipsc/860.

  15. Fourier transform for fermionic systems and the spectral tensor network.

    PubMed

    Ferris, Andrew J

    2014-07-01

    Leveraging the decomposability of the fast Fourier transform, I propose a new class of tensor network that is efficiently contractible and able to represent many-body systems with local entanglement that is greater than the area law. Translationally invariant systems of free fermions in arbitrary dimensions as well as 1D systems solved by the Jordan-Wigner transformation are shown to be exactly represented in this class. Further, it is proposed that these tensor networks be used as generic structures to variationally describe more complicated systems, such as interacting fermions. This class shares some similarities with the Evenbly-Vidal branching multiscale entanglement renormalization ansatz, but with some important differences and greatly reduced computational demands.

  16. Multifunctional metasurface lens for imaging and Fourier transform

    PubMed Central

    Wen, Dandan; Yue, Fuyong; Ardron, Marcus; Chen, Xianzhong

    2016-01-01

    A metasurface can manipulate light in a desirable manner by imparting local and space-variant abrupt phase change. Benefiting from such an unprecedented capability, the conventional concept of what constitutes an optical lens continues to evolve. Ultrathin optical metasurface lenses have been demonstrated based on various nanoantennas such as V-shape structures, nanorods and nanoslits. A single device that can integrate two different types of lenses and polarities is desirable for system integration and device miniaturization. We experimentally demonstrate such an ultrathin metasurface lens that can function either as a spherical lens or a cylindrical lens, depending on the helicity of the incident light. Helicity-controllable focal line and focal point in the real focal plane, as well as imaging and 1D/2D Fourier transforms, are observed on the same lens. Our work provides a unique tool for polarization imaging, image processing and particle trapping. PMID:27272601

  17. Fast Fourier Transform Co-processor (FFTC), towards embedded GFLOPs

    NASA Astrophysics Data System (ADS)

    Kuehl, Christopher; Liebstueckel, Uwe; Tejerina, Isaac; Uemminghaus, Michael; Witte, Felix; Kolb, Michael; Suess, Martin; Weigand, Roland; Kopp, Nicholas

    2012-10-01

    Many signal processing applications and algorithms perform their operations on the data in the transform domain to gain efficiency. The Fourier Transform Co-Processor has been developed with the aim to offload General Purpose Processors from performing these transformations and therefore to boast the overall performance of a processing module. The IP of the commercial PowerFFT processor has been selected and adapted to meet the constraints of the space environment. In frame of the ESA activity "Fast Fourier Transform DSP Co-processor (FFTC)" (ESTEC/Contract No. 15314/07/NL/LvH/ma) the objectives were the following: • Production of prototypes of a space qualified version of the commercial PowerFFT chip called FFTC based on the PowerFFT IP. • The development of a stand-alone FFTC Accelerator Board (FTAB) based on the FFTC including the Controller FPGA and SpaceWire Interfaces to verify the FFTC function and performance. The FFTC chip performs its calculations with floating point precision. Stand alone it is capable computing FFTs of up to 1K complex samples in length in only 10μsec. This corresponds to an equivalent processing performance of 4.7 GFlops. In this mode the maximum sustained data throughput reaches 6.4Gbit/s. When connected to up to 4 EDAC protected SDRAM memory banks the FFTC can perform long FFTs with up to 1M complex samples in length or multidimensional FFT-based processing tasks. A Controller FPGA on the FTAB takes care of the SDRAM addressing. The instructions commanded via the Controller FPGA are used to set up the data flow and generate the memory addresses. The paper will give an overview on the project, including the results of the validation of the FFTC ASIC prototypes.

  18. Fast Fourier Transform Co-Processor (FFTC)- Towards Embedded GFLOPs

    NASA Astrophysics Data System (ADS)

    Kuehl, Christopher; Liebstueckel, Uwe; Tejerina, Isaac; Uemminghaus, Michael; Wite, Felix; Kolb, Michael; Suess, Martin; Weigand, Roland

    2012-08-01

    Many signal processing applications and algorithms perform their operations on the data in the transform domain to gain efficiency. The Fourier Transform Co- Processor has been developed with the aim to offload General Purpose Processors from performing these transformations and therefore to boast the overall performance of a processing module. The IP of the commercial PowerFFT processor has been selected and adapted to meet the constraints of the space environment.In frame of the ESA activity “Fast Fourier Transform DSP Co-processor (FFTC)” (ESTEC/Contract No. 15314/07/NL/LvH/ma) the objectives were the following:Production of prototypes of a space qualified version of the commercial PowerFFT chip called FFTC based on the PowerFFT IP.The development of a stand-alone FFTC Accelerator Board (FTAB) based on the FFTC including the Controller FPGA and SpaceWire Interfaces to verify the FFTC function and performance.The FFTC chip performs its calculations with floating point precision. Stand alone it is capable computing FFTs of up to 1K complex samples in length in only 10μsec. This corresponds to an equivalent processing performance of 4.7 GFlops. In this mode the maximum sustained data throughput reaches 6.4Gbit/s. When connected to up to 4 EDAC protected SDRAM memory banks the FFTC can perform long FFTs with up to 1M complex samples in length or multidimensional FFT- based processing tasks.A Controller FPGA on the FTAB takes care of the SDRAM addressing. The instructions commanded via the Controller FPGA are used to set up the data flow and generate the memory addresses.The presentation will give and overview on the project, including the results of the validation of the FFTC ASIC prototypes.

  19. The Empirical Mode Decomposition algorithm via Fast Fourier Transform

    NASA Astrophysics Data System (ADS)

    Myakinin, Oleg O.; Zakharov, Valery P.; Bratchenko, Ivan A.; Kornilin, Dmitry V.; Artemyev, Dmitry N.; Khramov, Alexander G.

    2014-09-01

    In this paper we consider a problem of implementing a fast algorithm for the Empirical Mode Decomposition (EMD). EMD is one of the newest methods for decomposition of non-linear and non-stationary signals. A basis of EMD is formed "on-the-fly", i.e. it depends from a distribution of the signal and not given a priori in contrast on cases Fourier Transform (FT) or Wavelet Transform (WT). The EMD requires interpolating of local extrema sets of signal to find upper and lower envelopes. The data interpolation on an irregular lattice is a very low-performance procedure. A classical description of EMD by Huang suggests doing this through splines, i.e. through solving of a system of equations. Existence of a fast algorithm is the main advantage of the FT. A simple description of an algorithm in terms of Fast Fourier Transform (FFT) is a standard practice to reduce operation's count. We offer a fast implementation of EMD (FEMD) through FFT and some other cost-efficient algorithms. Basic two-stage interpolation algorithm for EMD is composed of a Upscale procedure through FFT and Downscale procedure through a selection procedure for signal's points. First we consider the local maxima (or minima) set without reference to the axis OX, i.e. on a regular lattice. The Upscale through the FFT change the signal's length to the Least Common Multiple (LCM) value of all distances between neighboring extremes on the axis OX. If the LCM value is too large then it is necessary to limit local set of extrema. In this case it is an analog of the spline interpolation. A demo for FEMD in noise reduction task for OCT has been shown.

  20. Adaptive Controller for Compact Fourier Transform Spectrometer with Space Applications

    NASA Astrophysics Data System (ADS)

    Keymeulen, D.; Yiu, P.; Berisford, D. F.; Hand, K. P.; Carlson, R. W.; Conroy, M.

    2014-12-01

    Here we present noise mitigation techniques developed as part of an adaptive controller for a very compact Compositional InfraRed Interferometric Spectrometer (CIRIS) implemented on a stand-alone field programmable gate array (FPGA) architecture with emphasis on space applications in high radiation environments such as Europa. CIRIS is a novel take on traditional Fourier Transform Spectrometers (FTS) and replaces linearly moving mirrors (characteristic of Michelson interferometers) with a constant-velocity rotating refractor to variably phase shift and alter the path length of incoming light. The design eschews a monochromatic reference laser typically used for sampling clock generation and instead utilizes constant time-sampling via internally generated clocks. This allows for a compact and robust device, making it ideal for spaceborne measurements in the near-IR to thermal-IR band (2-12 µm) on planetary exploration missions. The instrument's embedded microcontroller is implemented on a VIRTEX-5 FPGA and a PowerPC with the aim of sampling the instrument's detector and optical rotary encoder in order to construct interferograms. Subsequent onboard signal processing provides spectral immunity from the noise effects introduced by the compact design's removal of a reference laser and by the radiation encountered during space flight to destinations such as Europa. A variety of signal processing techniques including resampling, radiation peak removal, Fast Fourier Transform (FFT), spectral feature alignment, dispersion correction and calibration processes are applied to compose the sample spectrum in real-time with signal-to-noise-ratio (SNR) performance comparable to laser-based FTS designs in radiation-free environments. The instrument's FPGA controller is demonstrated with the FTS to characterize its noise mitigation techniques and highlight its suitability for implementation in space systems.

  1. Cryogenic Linear Ion Trap for Large-Scale Quantum Simulations

    NASA Astrophysics Data System (ADS)

    Pagano, Guido; Hess, Paul; Kaplan, Harvey; Birckelbaw, Eric; Hernanez, Micah; Lee, Aaron; Smith, Jake; Zhang, Jiehang; Monroe, Christopher

    2016-05-01

    Ions confined in RF Paul traps are a useful tool for quantum simulation of long-range spin-spin interaction models. As the system size increases, classical simulation methods become incapable of modeling the exponentially growing Hilbert space, necessitating quantum simulation for precise predictions. Current experiments are limited to less than 30 qubits due to collisions with background gas that regularly destroys the ion crystal. We present progress toward the construction of a cryogenic ion trap apparatus, which uses differential cryopumping to reduce vacuum pressure to a level where collisions do not occur. This should allow robust trapping of about 100 ions/qubits in a single chain with long lifetimes. Such a long chain will provide a platform to investigate simultaneously cooling of various vibrational modes and will enable quantum simulations that outperform their classical counterpart. Our apparatus will provide a powerful test-bed to investigate a large variety of Hamiltonians, including spin 1 and spin 1/2 systems with Ising or XY interactions. This work is supported by the ARO Atomic Physics Program, the AFOSR MURI on Quantum Measurement and Verification, the IC Fellowship Program and the NSF Physics Frontier Center at JQI.

  2. Chemically functionalized carbon nanotubes and their characterization using thermogravimetric analysis, fourier transform infrared, and raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Titus, E.; Ali, N.; Cabral, G.; Gracio, J.; Ramesh Babu, P.; Jackson, M. J.

    2006-04-01

    This article reports key findings on the chemical functionalization of carbon nanotubes (CNT). The functionalization of chemical vapor-deposited CNT was carried out by treating tubes with polyvinyl alcohol through ultrasonication in water with the aid of a surfactant. The surfactant is expected to promote the unbundling of aggregated CNT. The characterization of functionalized samples using thermogravimetric analysis, Fourier transform infrared spectroscopy, and Raman spectroscopy revealed that the CNT were functionalized by the interaction of carboxylic acid and hydroxyl groups. From the characterization studies, it is apparent that there is a strong interaction between these functional groups and the covalently bonded carbon in the CNT network. The functionalization process enabled good CNT dispersion in the solution, and the CNT remained in suspension for many days. To support the effective functionalization of the tubes, the interaction of functionalized CNT with Ni ions is also demonstrated.

  3. Excited electronic structure of methylcyanoacetylene probed by VUV Fourier-transform absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Lamarre, N.; Gans, B.; Vieira Mendes, L. A.; Gronowski, M.; Guillemin, J.-C.; De Oliveira, N.; Douin, S.; Chevalier, M.; Crépin, C.; Kołos, R.; Boyé-Péronne, S.

    2016-10-01

    High resolution photoabsorption spectrum of gas-phase methylcyanoacetylene (CH3C3 N) has been recorded from 44 500 to 130 000 cm-1 at room temperature with a vacuum ultraviolet Fourier-transform spectrometer on the DESIRS synchrotron beamline (SOLEIL). The absolute photoabsorption cross section in this range is reported for the first time. Valence shell transitions and Rydberg series converging to the ground state X˜+2E of the cation as well as series converging to electronically excited states (A˜+A21 and C˜+) are observed and assigned. Time-dependent density-functional-theory calculations have been performed to support the assignment of the experimental spectrum in the low energy range. A tentative scaling of the previously measured CH3C3N+ ion yield by Lamarre et al. [17] is proposed, based on the comparison of the absorption data above the first ionization potential with the observed autoionization structures.

  4. Frequency domain Fourier transform THz-EPR on single molecule magnets using coherent synchrotron radiation.

    PubMed

    Schnegg, Alexander; Behrends, Jan; Lips, Klaus; Bittl, Robert; Holldack, Karsten

    2009-08-21

    Frequency domain Fourier transform THz electron paramagnetic resonance (FD-FT THz-EPR) based on coherent synchrotron radiation (CSR) is presented as a novel tool to ascertain very large zero field splittings in transition metal ion complexes. A description of the FD-FT THz-EPR at the BESSY II storage ring providing CSR in a frequency range from 5 cm(-1) up to 40 cm(-1) at external magnetic fields from -10 T to +10 T is given together with first measurements on the single molecule magnet Mn(12)Ac where we studied DeltaM(S) = +/-1 spin transition energies as a function of the external magnetic field and temperature.

  5. Single beam Fourier transform digital holographic quantitative phase microscopy

    SciTech Connect

    Anand, A. Chhaniwal, V. K.; Mahajan, S.; Trivedi, V.; Faridian, A.; Pedrini, G.; Osten, W.; Dubey, S. K.; Javidi, B.

    2014-03-10

    Quantitative phase contrast microscopy reveals thickness or height information of a biological or technical micro-object under investigation. The information obtained from this process provides a means to study their dynamics. Digital holographic (DH) microscopy is one of the most used, state of the art single-shot quantitative techniques for three dimensional imaging of living cells. Conventional off axis DH microscopy directly provides phase contrast images of the objects. However, this process requires two separate beams and their ratio adjustment for high contrast interference fringes. Also the use of two separate beams may make the system more vulnerable to vibrations. Single beam techniques can overcome these hurdles while remaining compact as well. Here, we describe the development of a single beam DH microscope providing whole field imaging of micro-objects. A hologram of the magnified object projected on to a diffuser co-located with a pinhole is recorded with the use of a commercially available diode laser and an arrayed sensor. A Fourier transform of the recorded hologram directly yields the complex amplitude at the image plane. The method proposed was investigated using various phase objects. It was also used to image the dynamics of human red blood cells in which sub-micrometer level thickness variation were measurable.

  6. Liquid chromatography/Fourier transform IR spectrometry interface flow cell

    DOEpatents

    Johnson, Charles C.; Taylor, Larry T.

    1986-01-01

    A zero dead volume (ZDV) microbore high performance liquid chromatography (.mu.HPLC)/Fourier transform infrared (FTIR) interface flow cell includes an IR transparent crystal having a small diameter bore therein through which a sample liquid is passed. The interface flow cell further includes a metal holder in combination with a pair of inner, compressible seals for directly coupling the thus configured spectrometric flow cell to the outlet of a .mu.HPLC column end fitting to minimize the transfer volume of the effluents exiting the .mu.HPLC column which exhibit excellent flow characteristics due to the essentially unencumbered, open-flow design. The IR beam passes transverse to the sample flow through the circular bore within the IR transparent crystal, which is preferably comprised of potassium bromide (KBr) or calcium fluoride (CaF.sub.2), so as to minimize interference patterns and vignetting encountered in conventional parallel-plate IR cells. The long IR beam pathlength and lensing effect of the circular cross-section of the sample volume in combination with the refractive index differences between the solvent and the transparent crystal serve to focus the IR beam in enhancing sample detection sensitivity by an order of magnitude.

  7. Liquid chromatography/Fourier transform IR spectrometry interface flow cell

    DOEpatents

    Johnson, C.C.; Taylor, L.T.

    1985-01-04

    A zero dead volume (ZDV) microbore high performance liquid chromatography (..mu.. HPLC)/Fourier transform infrared (FTIR) interface flow cell includes an IR transparent crystal having a small diameter bore therein through which a sample liquid is passed. The interface flow cell further includes a metal holder in combination with a pair of inner, compressible seals for directly coupling the thus configured spectrometric flow cell to the outlet of a ..mu.. HPLC column end fitting to minimize the transfer volume of the effluents exiting the ..mu.. HPLC column which exhibit excellent flow characteristics due to the essentially unencumbered, open-flow design. The IR beam passes transverse to the sample flow through the circular bore within the IR transparent crystal, which is preferably comprised of potassium bromide (KBr) or calcium fluoride (CaF/sub 2/), so as to minimize interference patterns and vignetting encountered in conventional parallel-plate IR cells. The long IR beam pathlength and lensing effect of the circular cross-section of the sample volume in combination with the refractive index differences between the solvent and the transparent crystal serve to focus the IR beam in enhancing sample detection sensitivity by an order of magnitude.

  8. Diagnostic ultrasound tooth imaging using fractional Fourier transform.

    PubMed

    Harput, Sevan; Evans, Tony; Bubb, Nigel; Freear, Steven

    2011-10-01

    An ultrasound contact imaging method is proposed to measure the enamel thickness in the human tooth. A delay-line transducer with a working frequency of 15 MHz is chosen to achieve a minimum resolvable distance of 400 μm in human enamel. To confirm the contact between the tooth and the transducer, a verification technique based on the phase shift upon reflection is used. Because of the high attenuation in human teeth, linear frequency-modulated chirp excitation and pulse compression are exploited to increase the penetration depth and improve the SNR. Preliminary measurements show that the enamel-dentin boundary creates numerous internal reflections, which cause the applied chirp signals to interfere arbitrarily. In this work, the fractional Fourier transform (FrFT) is employed for the first time in dental imaging to separate chirp signals overlapping in both time and frequency domains. The overlapped chirps are compressed using the FrFT and matched filter techniques. Micro-computed tomography is used for validation of the ultrasound measurements for both techniques. For a human molar, the thickness of the enamel layer is measured with an average error of 5.5% after compressing with the FrFT and 13.4% after compressing with the matched filter based on the average speed of sound in human teeth.

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

    PubMed

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

    2011-08-18

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

  10. 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

    2014-12-01

    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.

  11. Fourier transform spectrometer for Greenhouse Gases Observing Satellite (GOSAT)

    NASA Astrophysics Data System (ADS)

    Hamazaki, Takashi; Kaneko, Yutaka; Kuze, Akihiko; Kondo, Kayoko

    2005-01-01

    Global warming has become a very serious issue for human beings. In 1997, the Kyoto Protocol was adopted at the Third Session of the Conference of the Parties to the United Nations Framework Convention on Climate Change (COP3), making it mandatory for developed nations to reduce carbon dioxide emissions by six (6) to eight (8) per cent of their total emissions in 1990, and to meet this goal sometime between 2008 and 2012. The Greenhouse gases Observing SATellite (GOSAT) is designed to monitor the global distribution of carbon dioxide (CO2) from the space. GOSAT is a joint project of Japan Aerospace Exploration Agency (JAXA), the Ministry of Environment (MOE), and the National Institute for Environmental Studies (NIES). JAXA is responsible for the satellite and instrument development, MOE is involved in the instrument development, and NIES is responsible for the satellite data retrieval. The satellite is scheduled to be launched in 2008. In order to detect the CO2 variation of boundary layers, both the technique to measure the column density and the retrieval algorithm to remove cloud and aerosol contamination are investigated. Main mission sensor of the GOSAT is a Fourier Transform Spectrometer with high optical throughput, spectral resolution and wide spectral coverage, and a cloud-aerosol detecting imager attached to the satellite. The paper presents the mission sensor system of the GOSAT together with the results of performance demonstration with proto-type instrument aboard an aircraft.

  12. Fourier Transform Microwave and Infrared Spectroscopic Investigation of Propiolactone

    NASA Astrophysics Data System (ADS)

    Chen, Ziqiu; van Wijngaarden, Jennifer

    2009-06-01

    The pure rotational spectrum of the four-membered ester ring propiolactone (C{_3}H{_4}O{_2}) has been measured in a supersonic jet between 7 and 22 GHz using Fourier transform microwave (FTMW) spectroscopy. For the normal isotopologue, a total of 19 a- and b-type transitions have been recorded. Fifteen transitions due to three different ^{13}C isotopologues have also been observed. The microwave spectrum was analyzed to obtain an improved set of ground state rotational constants in comparison to earlier microwave experiments. The new set of rotational parameters was used to predict the rovibrational band structure of the lowest frequency modes of propiolactone. A total of 12 vibrational band origins have been observed between 400 and 1500 cm^{-1} using the far infrared beamline of the Canadian Light Source coupled to a Bruker IFS125HR spectrometer. The spectra were recorded with a resolution of 0.000969 cm^{-1} and although the intensities of the bands vary, 9 bands are of sufficient quality for complete rovibrational assignment. The progress of the assignment of this rich spectrum will be discussed. D. W. Boone, C O. Britt and J. E. Boggs J. Chem. Phys. 43 (1190), 1965.

  13. Applications of the VUV Fourier Transform Spectrometer at Synchrotron Soleil

    NASA Astrophysics Data System (ADS)

    de Oliveira, Nelson; Joyeux, Denis; Ito, Kenji; Gans, Berenger; Nahon, Laurent

    2015-06-01

    Fourier transform spectrometers (FTS) are usually based upon amplitude division interferometers through beamsplitters (BS) as in the Michelson interferometer geometry. However, the manufacture of broadband BS is difficult and even impossible in the far VUV (below λ = 140 nm). We therefore conceived an instrument based upon an original design involving only reflective plane surfaces, giving access to the whole VUV range without the restrictions associated with BS. The VUV- FTS is a permanent endstation connected to one of the three experimental branches of the DESIRS beamline and devoted to high resolution photoabsorption in the UV-VUV spectral range, typically between λ = 300 and 40 nm Since 2008, a large international community of users interested in laboratory measurements with applications in astrophysics, molecular physics or planetary atmospheres has been attracted by the VUV - FTS capabilities including its efficiency in terms of signal to noise ratio, even when high spectral resolution was not an issue. A large number of dedicated gas phase sample environments have been developed including a windowless cell that can be cooled down, a heated windowless cell, a free molecular jet set-up and various windowed cells. Besides, a new discharge gas cell for production and study of transient species gave recently its first results. As an illustration, the VUV absorption spectrum of the CH_3 radical down to 140 nm will be shown in this presentation. Nahon et al., J. Synchrotron Radiat., 19, 508(2012) De Oliveira et al., Nat. Photonics, 5, 149(2011)

  14. Toward a soft x-ray Fourier-transform spectrometer

    SciTech Connect

    Howells, M.R.; Frank, K.; Hussain, Z.; Moler, E.J.; Reich, T. |; Moeller, D.; Shirley, D.A.

    1993-10-29

    The use of Fourier transform spectroscopy (FTS) in the soft x-ray region is advocated as a possible route to spectral resolution superior to that attainable with a grating system. A technical plan is described for applying FTS to the study of the absorption spectrum of helium in the region of double ionization around 60--80 eV. The proposed scheme includes a Mach-Zehnder interferometer deformed into a rhombus shape to provide grazing incidence reflections. The path difference between the interfering beams is to be tuned by translation of a table carrying four mirrors over a range {+-}1 cm which, in the absence of errors generating relative tilts of the wave fronts, would provide a resolving power equal to the number of waves of path difference: half a million at 65 eV, for example. The signal-to-noise ratio of the spectrum is analyzed and for operation on an Advanced Light Source bending magnet beam line should be about 330.

  15. Understanding coal using thermal decomposition and fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Solomon, P. R.; Hamblen, D. G.

    1981-02-01

    Fourier Transform Infrared Spectroscopy (FTIR) is being used to provide understanding of the organic structure of coals and coal thermal decomposition products. The research has developed a relationship between the coal organic structure and the products of thermal decomposition. The work has also led to the discovery that many of the coal structural elements are preserved in the heavy molecular weight products (tar) released in thermal decomposition and that careful analysis of these products in relation to the parent coal can supply clues to the original structure. Quantitative FTIR spectra for coals, tars and chars are used to determine concentrations of the hydroxyl, aliphatic and aromatic hydrogen. Concentrations of aliphatic carbon are computed using an assumed aliphatic stoichiometry; aromatic carbon concentrations are determined by difference. The values are in good agreement with date determined by 13C and proton NMR. Analysis of the solid produ ts produced by successive stages in the thermal decomposition provides information on the changes in the chemical bonds occurring during the process. Time resolved infrared scans (129 msec/scan) taken during the thermal decomposition provide data on the amount, composition and rate of evolution of light gas species. The relationship between the evolved light species and their sources in the coal is developed by comparing the rate of evolution with the rate of change in the chemical bonds. With the application of these techniques, a general kinetic model has been developed which relates the products of thermal decomposition to the organic structure of the parent coal.

  16. Fourier transform infrared phase shift cavity ring down spectrometer

    NASA Astrophysics Data System (ADS)

    Schundler, Elizabeth; Mansur, David J.; Vaillancourt, Robert; Benedict-Gill, Ryan; Newbry, Scott P.; Engel, James R.; Dupuis, Julia Rentz

    2014-05-01

    OPTRA has developed a Fourier transform infrared phase shift cavity ring down spectrometer (FTIR-PS-CRDS) system under a U.S. EPA SBIR contract. This system uses the inherent wavelength-dependent modulation imposed by the FTIR on a broadband thermal source for the phase shift measurement. This spectrally-dependent phase shift is proportional to the spectrally-dependent ring down time. The spectral dependence of both of these values is introduced by the losses of the cavity including those due to the molecular absorption of the sample. OPTRA's approach allows broadband detection of chemicals across the feature-rich fingerprint region of the long-wave infrared. This represents a broadband and spectral range enhancement to conventional CRDS which is typically done at a single wavelength in the near IR; at the same time the approach is a sensitivity enhancement to traditional FTIR, owing to the long effective path of the resonant cavity. In previous papers1,2, OPTRA has presented a breadboard system aimed at demonstrating the feasibility of the approach and a prototype design implementing performance enhancements based on the results of breadboard testing. In this final paper in the series, we will present test results illustrating the realized performance of the fully assembled and integrated breadboard, thereby demonstrating the utility of the approach.

  17. Fourier Transform Power Spectra Analysis of Dwarf Irregular Galaxies

    NASA Astrophysics Data System (ADS)

    Zhang, Hongxin; Hunter, D. A.; LITTLE THINGS Team

    2012-01-01

    The LITTLE THINGS survey has obtained deep HI emission line maps with the data from VLA B, C and D array configurations for a representative sample of nearby dwarf irregular galaxies, and supplemented this with images from the FUV to the NIR. We present the fourier transform power spectra of the HI maps, FUV and NIR images for a subsample of nearly face-on (minor-to-major axis ratio > 0.8) LITTLE THINGS galaxies in order to examine structures within the galaxies' gas and stellar disks.The radial variations of the power spectra will be compared with global properties. We will also compare the relationship between the gas, star formation and stellar mass on different physical scales and at different radii, and discuss the possibility of using breaks in power-law power spectra to constrain the disk thickness. The LITTLE THINGS team is grateful to the National Science Foundation for funding through grants AST-0707563, AST-0707426, AST-0707468, and AST-0707835 to DAH, BGE, CES, and LMY. HZ was partly supported by NSF of China through grants \\#10425313, \\#10833006 and \\#10621303 to Professor Yu Gao.

  18. Geosynchronous Imaging Fourier Transform Spectrometer (GIFTS): Imaging and Tracking Capability

    NASA Technical Reports Server (NTRS)

    Zhou, D. K.; Larar, A. M.; Liu, Xu; Reisse, R. A.; Smith, W. L.; Revercomb, H. E.; Bingham, G. E.; Zollinger, L. J.; Tansock, J. J.; Huppi, Ronald J.

    2007-01-01

    The geosynchronous-imaging Fourier transform spectrometer (GIFTS) engineering demonstration unit (EDU) is an imaging infrared spectrometer designed for atmospheric soundings. It measures the infrared spectrum in two spectral bands (14.6 to 8.8 microns, 6.0 to 4.4 microns) using two 128 128 detector arrays with a spectral resolution of 0.57/cm with a scan duration of approx. 11 seconds. From a geosynchronous orbit, the instrument will have the capability of taking successive measurements of such data to scan desired regions of the globe, from which atmospheric status, cloud parameters, wind field profiles, and other derived products can be retrieved. The GIFTS EDU provides a flexible and accurate testbed for the new challenges of the emerging hyperspectral era. The EDU ground-based measurement experiment, held in Logan, Utah during September 2006, demonstrated its extensive capabilities and potential for geosynchronous and other applications (e.g., Earth observing environmental measurements). This paper addresses the experiment objectives and overall performance of the sensor system with a focus on the GIFTS EDU imaging capability and proof of the GIFTS measurement concept.

  19. Spectroscopic Stokes polarimetry based on Fourier transform spectrometer

    NASA Astrophysics Data System (ADS)

    Liu, Yeng-Cheng; Lo, Yu-Lung; Li, Chang-Ye; Liao, Chia-Chi

    2015-02-01

    Two methods are proposed for measuring the spectroscopic Stokes parameters using a Fourier transform spectrometer. In the first method, it is designed for single point measurement. The parameters are extracted using an optical setup comprising a white light source, a polarizer set to 0°, a quarter-wave plate and a scanning Michelson interferometer. In the proposed approach, the parameters are extracted from the intensity distributions of the interferograms produced with the quarter-wave plate rotated to 0°, 22.5°, 45° and -45°, respectively. For the second approach, the full-field and dynamic measurement can be designed based upon the first method with special angle design in a polarizer and a quarter-wave plate. Hence, the interferograms of two-dimensional detection also can be simultaneously extracted via a pixelated phase-retarder and polarizer array on a high-speed CCD camera and a parallel read-out circuit with a multi-channel analog to digital converter. Thus, a full-field and dynamic spectroscopic Stokes polarimetry without any rotating components could be developed. The validity of the proposed methods is demonstrated both numerically and experimentally. To the authors' knowledge, this could be the simplest optical arrangement in extracting the spectral Stokes parameters. Importantly, the latter one method avoids the need for rotating components within the optical system and therefore provides an experimentally straightforward means of extracting the dynamic spectral Stokes parameters.

  20. Fourier transform infrared spectroscopy (FTIR) of laser-irradiated cementum

    NASA Astrophysics Data System (ADS)

    Rechmann, Peter; White, Joel M.; Cecchini, Silvia C. M.; Hennig, Thomas

    2003-06-01

    Utilizing Fourier Transform Infrared Spectroscopy (FTIR) in specular reflectance mode chemical changes of root cement surfaces due to laser radiation were investigated. A total of 18 samples of root cement were analyzed, six served as controls. In this study laser energies were set to those known for removal of calculus or for disinfection of periodontal pockets. Major changes in organic as well as inorganic components of the cementum were observed following Nd:YAG laser irradiation (wavelength 1064 nm, pulse duration 250 μs, free running, pulse repetition rate 20 Hz, fiber diameter 320 μm, contact mode; Iskra Twinlight, Fontona, Slovenia). Er:YAG laser irradiation (wavelength 2.94 μm, pulse duration 250 μs, free running, pulse repetition rate 6 Hz, focus diameter 620 μm, air water cooling 30 ml/min; Iskra Twinlight, Fontona, Slovenia) significantly reduced the Amid bands due to changes in the organic components. After irradiation with a frequency doubled Alexandrite laser (wavelength 377 nm, pulse duration 200 ns, q-switched, pulse repetition rate 20 Hz, beam diameter 800 μm, contact mode, water cooling 30 ml/min; laboratory prototype) only minimal reductions in the peak intensity of the Amide-II band were detected.

  1. Quantitative analysis of polyethylene blends by Fourier transform infrared spectroscopy.

    PubMed

    Cran, Marlene J; Bigger, Stephen W

    2003-08-01

    The quantitative analysis of binary polyethylene (PE) blends by Fourier transform infrared (FT-IR) spectroscopy has been achieved based on the ratio of two absorbance peaks in an FT-IR spectrum. The frequencies for the absorbance ratio are selected based on structural entities of the PE components in the blend. A linear relationship between the absorbance ratio and the blend composition was found to exist if one of the absorbance peaks is distinct to one of the components and the other peak is common to both components. It was also found that any peak resulting from short-chain branching in copolymers (such as linear low-density polyethylene (LLDPE) or metallocene-catalyzed LLDPE (mLLDPE)), is suitable for use as the peak that is designated as being distinct to that component. In order to optimize the linearity of the equation, however, the selection of the second common peak is the most important and depends on the blend system studied. Indeed, under certain circumstances peaks that are not spectrally distinct can be used successfully to apply the method. The method exhibits potential for the routine analysis of PE blends that have been calibrated prior to its application.

  2. Fourier transform infrared spectroscopic analysis of cell differentiation

    NASA Astrophysics Data System (ADS)

    Ishii, Katsunori; Kimura, Akinori; Kushibiki, Toshihiro; Awazu, Kunio

    2007-02-01

    Stem cells and its differentiations have got a lot of attentions in regenerative medicine. The process of differentiations, the formation of tissues, has become better understood by the study using a lot of cell types progressively. These studies of cells and tissue dynamics at molecular levels are carried out through various approaches like histochemical methods, application of molecular biology and immunology. However, in case of using regenerative sources (cells, tissues and biomaterials etc.) clinically, they are measured and quality-controlled by non-invasive methods from the view point of safety. Recently, the use of Fourier Transform Infrared spectroscopy (FT-IR) has been used to monitor biochemical changes in cells, and has gained considerable importance. The objective of this study is to establish the infrared spectroscopy of cell differentiation as a quality control of cell sources for regenerative medicine. In the present study, as a basic study, we examined the adipose differentiation kinetics of preadipocyte (3T3-L1) and the osteoblast differentiation kinetics of bone marrow mesenchymal stem cells (Kusa-A1) to analyze the infrared absorption spectra. As a result, we achieved to analyze the adipose differentiation kinetics using the infrared absorption peak at 1739 cm-1 derived from ester bonds of triglyceride and osteoblast differentiation kinetics using the infrared absorption peak at 1030 cm-1 derived from phosphate groups of calcium phosphate.

  3. SAR-based vibrometry using the fractional Fourier transform

    NASA Astrophysics Data System (ADS)

    Campbell, Justin B.; Wang, Qi; Ade-Bello, Jelili; Caudana, Humberto; Trujillo, Nicole B.; Bhatta, Ishwor; Dunkel, Ralf; Atwood, Thomas; Doerry, Armin; Gerstle, Walter H.; Santhanam, Balu; Hayat, Majeed M.

    2015-05-01

    A fundamental assumption when applying Synthetic Aperture Radar (SAR) to a ground scene is that all targets are motionless. If a target is not stationary, but instead vibrating in the scene, it will introduce a non-stationary phase modulation, termed the micro-Doppler effect, into the returned SAR signals. Previously, the authors proposed a pseudosubspace method, a modification to the Discrete Fractional Fourier Transform (DFRFT), which demonstrated success for estimating the instantaneous accelerations of vibrating objects. However, this method may not yield reliable results when clutter in the SAR image is strong. Simulations and experimental results have shown that the DFRFT method can yield reliable results when the signal-to-clutter ratio (SCR) > 8 dB. Here, we provide the capability to determine a target's frequency and amplitude in a low SCR environment by presenting two methods that can perform vibration estimations when SCR < 3 dB. The first method is a variation and continuation of the subspace approach proposed previously in conjunction with the DFRFT. In the second method, we employ the dual-beam SAR collection architecture combined with the extended Kalman filter (EKF) to extract information from the returned SAR signals about the vibrating target. We also show the potential for extending this SAR-based capability to remotely detect and classify objects housed inside buildings or other cover based on knowing the location of vibrations as well as the vibration histories of the vibrating structures that house the vibrating objects.

  4. Continued Development of a Planetary Imaging Fourier Transform Spectrometer (PIFTS)

    NASA Technical Reports Server (NTRS)

    Sromovsky, L. A.

    2002-01-01

    This report describes continued efforts to evaluate a breadboard of a Planetary Imaging Fourier Transform Spectrometer (PIFTS). The PIFTS breadboard was developed under prior PIDDP funding. That effort is described in the final report for NASA Grant NAG5-6248 and in two conference papers (Sromovsky et al. 2000; Revercomb et al. 2000). The PIFTS breadboard was designed for near-IR (1-5.2 micrometer imaging of planetary targets with spectral resolving powers of several hundred to several thousand, using an InSb detector array providing at least 64x64 pixels imaging detail. The major focus of the development effort was to combine existing technologies to produce a small and low power design compatible with a very low mass flyable instrument. The objective of this grant (NAG5-10729) was further characterization of the breadboard performance, including intercomparisons with the highly accurate non-imaging Advanced Emitted Radiance Interferometer (AERI) (Revercomb et al. 1994; Best et al. 1997).

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

    PubMed

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

    2016-09-01

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

  6. Imaging Fourier Transform Spectro-polarimetry in the Infrared

    NASA Astrophysics Data System (ADS)

    Jurgenson, C. A.; Stencel, R. E.; Stout, J.

    2004-12-01

    Imaging spectro-polarimetry has the capability to trace polarization changes in dust grains throughout an extended region of interest. An instrument that has the capability to achieve moderately high resolution (R = 2000 at 10 microns) via a stepping Fourier transform spectrometer, while preserving imaging polarimetry capabilities (TNTCAM2, Jurgenson et al. 2003), is set to achieve first light during early 2005. Motion control of the interferometer, as well as array control/readout is accomplished via an FPGA card programmed in LabVIEW(c). Mid-IR polarization studies are useful in approximating grain shapes and sizes in dusty environments. Correlation studies between mid and near-IR features can be used to test the core-mantle arrangement of grain growth. Polarization analysis is currently only possible between 8-13 microns, but the interferometer, as well as TNTCAM2, can operate at selected bandpasses in the near-IR region. A wire grid and waveplate would need to be purchased for work in the near-IR. Laboratory calibration results, both spectral and polarization, are reported. We are seeking collaborators in shared-risk science with this instrument, so please contact the authors if interested. Sigma Xi Grants In Aid of Research as well as the estate of William Herschel Womble provided funding for this endeavor.

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

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

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

  8. Realization of a scalable coherent quantum Fourier transform

    NASA Astrophysics Data System (ADS)

    Debnath, Shantanu; Linke, Norbert; Figgatt, Caroline; Landsman, Kevin; Wright, Ken; Monroe, Chris

    2016-05-01

    The exponential speed-up in some quantum algorithms is a direct result of parallel function-evaluation paths that interfere through a quantum Fourier transform (QFT). We report the implementation of a fully coherent QFT on five trapped Yb+ atomic qubits using sequences of fundamental quantum logic gates. These modular gates can be used to program arbitrary sequences nearly independent of system size and distance between qubits. We use this capability to first perform a Deutsch-Jozsa algorithm where several instances of three-qubit balanced and constant functions are implemented and then examined using single qubit QFTs. Secondly, we apply a fully coherent five-qubit QFT as a part of a quantum phase estimation protocol. Here, the QFT operates on a five-qubit superposition state with a particular phase modulation of its coefficients and directly produces the corresponding phase to five-bit precision. Finally, we examine the performance of the QFT in the period finding problem in the context of Shor's factorization algorithm. This work is supported by the ARO with funding from the IARPA MQCO program and the AFOSR MURI on Quantum Measurement and Verification.

  9. Fourier transform infrared studies in hypergolic ignition of ionic liquids.

    PubMed

    Chambreau, Steven D; Schneider, Stefan; Rosander, Michael; Hawkins, Tom; Gallegos, Christopher J; Pastewait, Matthew F; Vaghjiani, Ghanshyam L

    2008-08-28

    A class of room-temperature ionic liquids (RTILs) that exhibit hypergolic activity toward fuming nitric acid is reported. Fast ignition of dicyanamide ionic liquids when mixed with nitric acid is contrasted with the reactivity of the ionic liquid azides, which show high reactivity with nitric acid, but do not ignite. The reactivity of other potential salt fuels is assessed here. Rapid-scan, Fourier transform infrared (FTIR) spectroscopy of the preignition phase indicates the evolution of N 2O from both the dicyanamide and azide RTILs. Evidence for the evolution of CO 2 and isocyanic acid (HNCO) with similar temporal behavior to N 2O from reaction of the dicyanamide ionic liquids with nitric acid is presented. Evolution of HN 3 is detected from the azides. No evolution of HCN from the dicyanamide reactions was detected. From the FTIR observations, biuret reaction tests, and initial ab initio calculations, a mechanism is proposed for the formation of N 2O, CO 2, and HNCO from the dicyanamide reactions during preignition. PMID:18681416

  10. Ribosomal DNA nanoprobes studied by Fourier transform infrared spectroscopy.

    PubMed

    Fagundes, Jaciara; Castilho, Maiara L; Téllez Soto, Claudio A; Vieira, Laís de Souza; Canevari, Renata A; Fávero, Priscila P; Martin, Airton A; Raniero, Leandro

    2014-01-24

    Paracoccidioides brasiliensis (P. brasiliensis) is a thermo-dimorphic fungus that causes paracoccidioidomycosis. Brazil epidemiological data shows that endemic areas are the subtropical regions, especially where agricultural activities predominate such as the Southeast, South, and Midwest. There are several tests to diagnose paracoccidioidomycosis, but they have many limitations such as low sensitivity, high cost, and a cross-reacting problem. In this work, gold nanoprobes were used to identify P. brasiliensis as an alternative diagnostic technique, which is easier to apply, costs less, and has great potential for application. The specific Ribosomal sequence of P. brasiliensis DNA was amplified and used to design the nanoprobes using a thiol-modified oligonucleotide. The results of positive and negative tests were done by UV-visible and Fourier Transform Infrared (FT-IR) measurements. The deconvolution of FT-IR sample spectra showed differences in the vibrational modes from the hydrogen bridge NHN and NHO bands that form the double helix DNA for samples matching the DNA sequence of nanoprobes that could be used to classify the samples.

  11. Optical Fourier transform scatterometry for LER and LWR metrology

    NASA Astrophysics Data System (ADS)

    Boher, P.; Petit, J.; Leroux, T.; Foucher, J.; Desieres, Y.; Hazart, J.; Chaton, P.

    2005-05-01

    We present an innovating instrument based on optical Fourier transform (OFT) capable to measure simultaneously the specular and non specular diffraction pattern of sub-micronic periodic structures. The sample is illuminated at fixed wavelength (green laser) versus a large angular aperture both in incidence (0 to 80°) and azimuth (0 to 180°). In the present paper we focus on the possibility to measure line edge roughness (LER) and line width roughness (LWR) using this new technique. To understand the problem, different gratings with artificial periodic LER and LWR roughness have been fabricated and characterized precisely by atomic force microscopy (AFM). Different light scattering measurements have been performed using the OFT instrument with different illuminations in order to understand precisely the optical behavior of these systems. We show that we can distinguish LER and LWR by measuring simultaneously the diffracted contributions coming from the grating and from the periodic roughness. In phase LER with small LWR does not give first order diffraction contribution for the periodic roughness. In contrast, LER in opposite phase with large LWR gives a strong contribution for the first order of diffraction of the periodic roughness. In any case, the sensitivity to LER and LWR is better than 5nm for 500nm period gratings measured at 532nm. This result can be extended to samples with real LER and LWR. It shows without ambiguity that simultaneous measurement of the specular and diffracted light diffraction patterns is necessary to extract separately the two parameters.

  12. Cryogenic molecular separation system for radioactive 11C ion acceleration

    NASA Astrophysics Data System (ADS)

    Katagiri, K.; Noda, A.; Suzuki, K.; Nagatsu, K.; Boytsov, A. Yu.; Donets, D. E.; Donets, E. D.; Donets, E. E.; Ramzdorf, A. Yu.; Nakao, M.; Hojo, S.; Wakui, T.; Noda, K.

    2015-12-01

    A 11C molecular production/separation system (CMPS) has been developed as part of an isotope separation on line system for simultaneous positron emission tomography imaging and heavy-ion cancer therapy using radioactive 11C ion beams. In the ISOL system, 11CH4 molecules will be produced by proton irradiation and separated from residual air impurities and impurities produced during the irradiation. The CMPS includes two cryogenic traps to separate specific molecules selectively from impurities by using vapor pressure differences among the molecular species. To investigate the fundamental performance of the CMPS, we performed separation experiments with non-radioactive 12CH4 gases, which can simulate the chemical characteristics of 11CH4 gases. We investigated the separation of CH4 molecules from impurities, which will be present as residual gases and are expected to be difficult to separate because the vapor pressure of air molecules is close to that of CH4. We determined the collection/separation efficiencies of the CMPS for various amounts of air impurities and found desirable operating conditions for the CMPS to be used as a molecular separation device in our ISOL system.

  13. A Short Biography of Joseph Fourier and Historical Development of Fourier Series and Fourier Transforms

    ERIC Educational Resources Information Center

    Debnath, Lokenath

    2012-01-01

    This article deals with a brief biographical sketch of Joseph Fourier, his first celebrated work on analytical theory of heat, his first great discovery of Fourier series and Fourier transforms. Included is a historical development of Fourier series and Fourier transforms with their properties, importance and applications. Special emphasis is made…

  14. Adaptive chirp-Fourier transform for chirp estimation with applications in ISAR imaging of maneuvering targets

    NASA Astrophysics Data System (ADS)

    Xia, Xiang-Gen; Wang, Genyuan; Chen, Victor C.

    2001-03-01

    This paper first reviews some basic properties of the discrete chirp-Fourier transform and then present an adaptive chirp- Fourier transform, a generalization of the amplitude and phase estimation of sinusoids (APES) algorithm proposed by Li and Stoica for sinusoidal signals. We finally applied it to the ISAR imaging of maneuvering targets.

  15. Precise and fast spatial-frequency analysis using the iterative local Fourier transform.

    PubMed

    Lee, Sukmock; Choi, Heejoo; Kim, Dae Wook

    2016-09-19

    The use of the discrete Fourier transform has decreased since the introduction of the fast Fourier transform (fFT), which is a numerically efficient computing process. This paper presents the iterative local Fourier transform (ilFT), a set of new processing algorithms that iteratively apply the discrete Fourier transform within a local and optimal frequency domain. The new technique achieves 210 times higher frequency resolution than the fFT within a comparable computation time. The method's superb computing efficiency, high resolution, spectrum zoom-in capability, and overall performance are evaluated and compared to other advanced high-resolution Fourier transform techniques, such as the fFT combined with several fitting methods. The effectiveness of the ilFT is demonstrated through the data analysis of a set of Talbot self-images (1280 × 1024 pixels) obtained with an experimental setup using grating in a diverging beam produced by a coherent point source.

  16. Precise and fast spatial-frequency analysis using the iterative local Fourier transform.

    PubMed

    Lee, Sukmock; Choi, Heejoo; Kim, Dae Wook

    2016-09-19

    The use of the discrete Fourier transform has decreased since the introduction of the fast Fourier transform (fFT), which is a numerically efficient computing process. This paper presents the iterative local Fourier transform (ilFT), a set of new processing algorithms that iteratively apply the discrete Fourier transform within a local and optimal frequency domain. The new technique achieves 210 times higher frequency resolution than the fFT within a comparable computation time. The method's superb computing efficiency, high resolution, spectrum zoom-in capability, and overall performance are evaluated and compared to other advanced high-resolution Fourier transform techniques, such as the fFT combined with several fitting methods. The effectiveness of the ilFT is demonstrated through the data analysis of a set of Talbot self-images (1280 × 1024 pixels) obtained with an experimental setup using grating in a diverging beam produced by a coherent point source. PMID:27661946

  17. Practical aspects of Fourier transform and correlation based processing of spectrochemical data

    NASA Astrophysics Data System (ADS)

    Ng, R. C. L.; Horlick, Gary

    Fourier transform based signal processing methods are beginning to be widely used for the treatment of spectrochemical data. The most common approach to Fourier transformation is through the utilization of the so called Fast Fourier Transform algorithm or FFT as it is usually designated. However, several versions of the FFT abound in the literature and in program libraries and many subtleties exist with respect to data pre-treatment, data post-treatment, inverse Fourier transformation and manipulation of real and imaginary arrays that can cause considerable grief to the uninitiated. In this presentation numerous examples will be presented illustrating several practical aspects of implementing FFT's and cross-correlations (Fourier transform route) on spectrochemical data sets. Particular attention is paid to the manipulation to the input and output real and imaginary arrays.

  18. [Biological Process Oriented Online Fourier Transform Infrared Spectrometer].

    PubMed

    Xie, Fei; Wu, Qiong-shui; Zeng, Li-bo

    2015-08-01

    An online Fourier Transform Infrared Spectrometer and an ATR (Attenuated Total Reflection) probe, specifically at the application of real time measurement of the reaction substrate concentration in biological processes, were designed. (1) The spectrometer combined the theories of double cube-corner reflectors and flat mirror, which created a kind of high performance interferometer system. The light path folding way was utilized to makes the interferometer compact structure. Adopting double cube-corner reflectors, greatly reduces the influence of factors in the process of moving mirror movement such as rotation, tilt, etc. The parallelogram oscillation flexible support device was utilized to support the moving mirror moves. It cancelled the friction and vibration during mirror moving, and ensures the smooth operation. The ZnSe splitter significantly improved the hardware reliability in high moisture environment. The method of 60° entrance to light splitter improves the luminous flux. (2) An ATR in situ measuring probe with simple structure, large-flux, economical and practical character was designed in this article. The transmission of incident light and the light output utilized the infrared pipe with large diameter and innerplanted-high plating membrane, which conducted for the infrared transmission media of ATR probe. It greatly reduced the energy loss of infrared light after multiple reflection on the inner wall of the light pipe. Therefore, the ATR probe obtained high flux, improved the signal strength, which make the signal detected easily. Finally, the high sensitivity of MCT (Mercury Cadmium Telluride) detector was utilized to realize infrared interference signal collection, and improved the data quality of detection. The test results showed that the system yields the advantages of perfect moisture-proof performance, luminous flux, online measurement, etc. The designed online Fourier infrared spectrometer can real-time measured common reactant substrates

  19. Air quality monitoring based on Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Zheng, Wei; Wang, Yan; Wang, Rui

    2006-09-01

    The use of optical techniques to identify and quantify atmospheric pollutants has been focused within the past two decades. Fourier Transform Infrared (FTIR) spectroscopy has proven to be a powerful tool for multi-component analysis of air quality monitoring. The technique has been used for gaseous samples by extractive sampling as well as in the open-path configuration. The present contribution has described the application of FTIR to analyze gaseous pollutants in ambient air in detail. The study for the detection limits of the interested gas, the design of the multipass White mirror system, and the experimental results are described. The White cell is employed to increase the absorbance relative to noise in the absorbance spectrum by increasing the path length without proportional loss of signal. A classical least squares (CLS) fit is used to match the scaled standards or previously measured absorption profiles to those of the observed spectrum in the specified spectral analysis regions for simultaneous quantification of the compounds of interest, plus several other ambient air constituents. The regions were chosen carefully to provide optimum detection of the compounds of interest with minimum interference by other compounds. Specially, spectrum subtraction and differential absorption concepts are introduced into FTIR data analysis. The optimal window for CO, S0 II, NO II, NO and CO II would be the region at 2250-2020 cm -1, 1230-1070 cm -1, 2940-2840 cm -1, 1965-1775 cm -1, and around 668.24 cm -1 respectively. Deviations from traditional measured results for all approaches are in 10%.

  20. Fourier Transform Spectrometer measurements of Atmospheric Carbon Dioxide and Methane

    NASA Astrophysics Data System (ADS)

    Kivi, Rigel; Heikkinen, Pauli; Chen, Huilin; Hatakka, Juha; Laurila, Tuomas

    2016-04-01

    Ground based remote sensing measurements of column CO2 and CH4 using Fourier Transform Spectrometers (FTS) within the Total Carbon Column Observing Network (TCCON) are known for high precision and accuracy. These measurements are performed at various locations globally and they have been widely used in carbon cycle studies and validation of space born measurements. The relevant satellite missions include the Orbiting Carbon Observatory-2 (OCO-2) by the National Aeronautics and Space Administration (NASA); the SCanning Imaging Absorption SpectroMeter for Atmospheric CHartographY (SCIAMACHY) by the European Space Agency (ESA); the Greenhouse gases Observing SATellite (GOSAT) by the Japan Aerospace Exploration Agency (JAXA) and the upcoming Sentinel-5 Precursor mission, which is an ESA mission and scheduled for launch in 2016. Results of the column CO2 and CH4 measurements at Sodankylä in northern Finland (at 67.4° N, 26.6° E) are reported in this study. The measurements have been performed on regular basis since the beginning of the program in early 2009. We also present evaluation of the data quality of the ground based measurements and comparisons with the available satellite based retrievals. In case of comparisons between the GOSAT and ground based retrievals of CO2 and CH4 no significant biases were found. Sodankylä is one of the northernmost stations in the TCCON network. However, the data coverage has been relatively good thanks to the progress towards automation of the FTS measurement system. At Sodankylä the retrievals have been also compared with the balloon borne AirCore measurements at the site. AirCore sampling system is directly related to the World Meteorological Organization in situ trace gas measurement scales. The balloon platform allows sampling in both stratosphere and troposphere, which is a benefit, compared to the aircraft in situ measurements.

  1. Fourier transform Raman lidar for trace gas detection and quantification

    SciTech Connect

    Sentell, J.C.

    1994-12-31

    The Raman technique, while a valuable tool in chemical and combustion research, is limited in many remote sensing applications because of the low Raman scattering cross-section, which may be three to five orders of magnitude below the Rayleigh (elastic) values. Two concepts for increasing the signal level are discussed. First, use a range-gated Fourier transform spectrometer to increase the system throughput and allow multiplexing advantages. The spectrum is obtained by performing a FFT on the resulting interferogram. Second, since the cross section goes as the fourth power of the optical frequency, use ultra-violet laser illumination, and separate the resulting fluorescence radiation by placing a known dispersion on the transmitted waveform. The techniques for achieving this function, and the mathematical formulation for the phase-modulated auto-correlation which result, are not evaluated in this paper. However, the approach does not appreciably lower the available resolution because the limits are imposed by the sampling function inherent to the finite-duration Michelson mirror scan. A conceptual design using a long-pulse, flashlamp-pumped dye laser is shown, and typical performance equations in the detection of Freon 12, CCl{sub 2}F{sub 2}, are presented. For a one joule laser and a thirty (30) cm aperture operating in darkness, a concentration of 10{sup 23} molecules/m{sup 3} can be detected in a 60 km visibility at a range of 3.4 km. Much greater performance is obtained against molecules exhibiting the resonance Raman effect, such as nitrogen dioxide.

  2. Continuously tunable optical multidimensional Fourier-transform spectrometer.

    PubMed

    Dey, P; Paul, J; Bylsma, J; Deminico, S; Karaiskaj, D

    2013-02-01

    A multidimensional optical nonlinear spectrometer (MONSTR) is a robust, ultrastable platform consisting of nested and folded Michelson interferometers that can be actively phase stabilized. The MONSTR provides output pulses for nonlinear excitation of materials and phase-stabilized reference pulses for heterodyne detection of the induced signal. This platform generates a square of identical laser pulses that can be adjusted to have arbitrary time delays between them while maintaining phase stability. This arrangement is ideal for performing coherent optical experiments, such as multidimensional Fourier-transform spectroscopy. The present work reports on overcoming some important limitations on the original design of the MONSTR apparatus. One important advantage of the MONSTR is the fact that it is a closed platform, which provides the high stability. Once the optical alignment is performed, it is desirable to maintain the alignment over long periods of time. The previous design of the MONSTR was limited to a narrow spectral range defined by the optical coating of the beam splitters. In order to achieve tunability over a broad spectral range the internal optics needed to be changed. By using broadband coated and wedged beam splitters and compensator plates, combined with modifications of the beam paths, continuous tunability can be achieved from 520 nm to 1100 nm without changing any optics or performing alignment of the internal components of the MONSTR. Furthermore, in order to achieve continuous tunability in the spectral region between 520 nm and 720 nm, crucially important for studies on numerous biological molecules, a single longitudinal mode laser at 488.5 nm was identified and used as a metrology laser. The shorter wavelength of the metrology laser as compared to the usual HeNe laser has also increased the phase stability of the system. Finally, in order to perform experiments in the reflection geometry, a simple method to achieve active phase stabilization

  3. [Using Fourier transform to calculate gas concentration in DOAS].

    PubMed

    Liu, Qian-lin; Wang, Li-shi; Huang, Xin-jian; Wu, Yan-dan; Xiao, Ming-wei

    2008-12-01

    Being an analysis tool of high sensitivity, high resolution, multicomponents, real-time and fast monitoring, the differential optical absorption spectrometry (DOAS) is becoming a new method in atmosphere pollution monitoring. In the DOAS technique, many gases spectra have periodicity evidently, such as those from SO2, NO, NH3 and NO2. Aiming at three kinds of main air-polluted gases, i.e., SO2, NO and NO2 in atmosphere, the DOAS technique is used to monitor them, and Fourier transform is used to analyse the above-mentioned absorption spectra. Under the condition of Hanning Windows, Fourier transforma is used to process various gases spectra which have periodicity. In the process, the value of the characteristic frequency has a linearity relation to the gas concentration. So a new analysis method of DOAS is proposed, which is utilizing the relation between the value of the characteristic frequency and the gas concentration to deduce a linearity formula to calculate the gas concentration. So the value of the characteristic frequency can be used to get the gas concentration. For the gases with evident spectrum periodicity, such as SO2 and NO, this method is good. But for some gases with periodicity not evident, the error in the calculated concentration is beyond the allowable value. So in this method, the important process is frequency separation. It is also the main part in the future study. In a word, this method frees itself from the basic theory in the DOAS technique, cuts down on the process of the concentration calculation and the spectral analysis, and deserves further study. PMID:19248493

  4. Dual Comb Fourier Transform Spectroscopy in the Green Region

    NASA Astrophysics Data System (ADS)

    Knize, R. J.; Bernhardt, B.; Picqué, N.; Hänsch, T. W.

    2010-06-01

    Laser combs in combination with other advancing tools of laser science, nonlinear optics, photonics, and electronic signal processing have the potential to vastly enhance the range and capabilities of molecular laser spectroscopy. The high versatility of frequency comb sources can indeed harness new techniques for ultra-rapid and ultra-sensitive recording of complex molecular spectra. The recent proof-of-principle demonstrations of dual comb Fourier transform spectroscopy have mostly been carried out in the near-infrared region, around 1.0 and 1.5 μm. The mode-locked ytterbium- or erbium-doped fiber femtosecond laser systems emitting in this range indeed require few adjustment thanks to their guided light and permit reliable unattended operation. With expanded wavelength coverage and continued improvements in speed and sensitivity, dual comb spectroscopy should find use as a novel, time-domain spectroscopic analytical tool. As far as molecular spectroscopy is concerned, the mid-infrared and visible-ultraviolet wavelength regions show both the potential for specificity and sensitivity for tracing molecules. In particular, the visible-ultraviolet region complements the mid-infrared molecular fingerprint range, as it provides access to many electronic transitions, in particular belonging to reactive species. In this contribution, we report on our progress in the implementation of dual comb spectroscopy in the 520 nm green region. We present preliminary results on a powerful new sensitive ultra-rapid tool for linear rovibronic absorption spectroscopy, based on frequency-doubled ytterbium-doped fiber lasers and we discuss its intriguing prospects for spectroscopy of short lived transient species.

  5. Fourier transform infrared study of the effect of different cations on bacteriorhodopsin protein thermal stability.

    PubMed Central

    Heyes, Colin D; Wang, Jianping; Sanii, Laurie S; El-Sayed, Mostafa A

    2002-01-01

    The effect of divalent ion binding to deionized bacteriorhodopsin (dI-bR) on the thermal transitions of the protein secondary structure have been studied by using temperature-dependent Fourier transform infrared (FT-IR) spectroscopy. The native metal ions in bR, Ca(2+), and Mg(2+), which we studied previously, are compared with Mn(2+), Hg(2+), and a large, synthesized divalent organic cation, ((Et)(3)N)(2)Bu(2+). It was found that in all cases of ion regeneration, there is a pre-melting, reversible conformational transition in which the amide frequency shifts from 1665 to 1652 cm(-1). This always occurs at approximately 80 degrees C, independent of which cation is used for the regeneration. The irreversible thermal transition (melting), monitored by the appearance of the band at 1623 cm(-1), is found to occur at a lower temperature than that for the native bR but higher than that for acid blue bR in all cases. However, the temperature for this transition is dependent on the identity of the cation. Furthermore, it is shown that the mechanism of melting of the organic cation regenerated bR is different than for the metal cations, suggesting a difference in the type of binding to the protein (either to different sites or different binding to the same site). These results are used to propose specific direct binding mechanisms of the ions to the protein of deionized bR. PMID:11867472

  6. Matrix-assisted laser desorption fourier transform mass spectrometry for biological compounds

    SciTech Connect

    Hettich, R.; Buchanan, M.

    1990-01-01

    The recent development of matrix-assisted UV laser desorption (LD) mass spectrometry has made possible the ionization and detection of extremely large molecules (with molecular weights exceeding 100,000 Daltons). This technique has generated enormous interest in the biological community for the direct examination of large peptides and oligonucleotides. Although this matrix-assisted ionization method has been developed and used almost exclusively with time-of-flight (TOF) mass spectrometers, research is currently in progress to demonstrate this technique with trapped ion mass spectrometers, such as Fourier transform ion cyclotron resonance mass spectrometry (FTMS). The potential capabilities of FTMS for wide mass range, high resolution measurement, and ion trapping experiments suggest that this instrumental technique should be useful for the detailed structural characterization of large ions generated by the matrix-assisted technique. We have recently demonstrated that matrix-assisted ultraviolet laser desorption can be successfully used with FTMS for the ionization of small peptides. The objective of this report is to summarize the application and current limitations of matrix-assisted laser desorption FTMS for the characterization of peptides and oligonucleotides at the isomeric level. 4 refs., 3 figs., 2 tabs.

  7. Cryogenic Ion Mobility-Mass Spectrometry: Tracking Ion Structure from Solution to the Gas Phase.

    PubMed

    Servage, Kelly A; Silveira, Joshua A; Fort, Kyle L; Russell, David H

    2016-07-19

    Electrospray ionization (ESI) combined with ion mobility-mass spectrometry (IM-MS) is adding new dimensions, that is, structure and dynamics, to the field of biological mass spectrometry. There is increasing evidence that gas-phase ions produced by ESI can closely resemble their solution-phase structures, but correlating these structures can be complicated owing to the number of competing effects contributing to structural preferences, including both inter- and intramolecular interactions. Ions encounter unique hydration environments during the transition from solution to the gas phase that will likely affect their structure(s), but many of these structural changes will go undetected because ESI-IM-MS analysis is typically performed on solvent-free ions. Cryogenic ion mobility-mass spectrometry (cryo-IM-MS) takes advantage of the freeze-drying capabilities of ESI and a cryogenically cooled IM drift cell (80 K) to preserve extensively solvated ions of the type [M + xH](x+)(H2O)n, where n can vary from zero to several hundred. This affords an experimental approach for tracking the structural evolution of hydrated biomolecules en route to forming solvent-free gas-phase ions. The studies highlighted in this Account illustrate the varying extent to which dehydration can alter ion structure and the overall impact of cryo-IM-MS on structural studies of hydrated biomolecules. Studies of small ions, including protonated water clusters and alkyl diammonium cations, reveal structural transitions associated with the development of the H-bond network of water molecules surrounding the charge carrier(s). For peptide ions, results show that water networks are highly dependent on the charge-carrying species within the cluster. Specifically, hydrated peptide ions containing lysine display specific hydration behavior around the ammonium ion, that is, magic number clusters with enhanced stability, whereas peptides containing arginine do not display specific hydration around the

  8. Authentication of yerba mate according to the country of origin by using Fourier transform infrared (FTIR) associated with chemometrics.

    PubMed

    Marcelo, Marcelo C A; Pozebon, Dirce; Ferrão, Marco F

    2015-01-01

    This study deals with the development of a method for classification of yerba mate (Ilex paraguariensis) using attenuated total-reflectance Fourier transform infrared (ATR-FTIR) and multivariate analysis. Fifty-four brands of yerba mate from southern South America were analysed in order to classify the commercialised yerba mate according to the respective country of yerba mate processing. The yerba mate was ground in a cryogenic mill, and the reflectance was directly measured in the region ranging from 4000 to 650 cm(-1). Different pre-processing algorithms and three methods of multivariate analysis were investigated, including principal component analysis (PCA), partial least square discriminant analysis (PLS-DA) and support vector machine discriminant analysis (SVM-DA). The yerba mate classification was 100% correct when the reflectance spectra were pre-treated (derived at first order, normalised by standard normal variation, smoothed and mean centred) and analysed using the SVM-DA method.

  9. 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.

  10. A Super-Imaging Fourier Transform Spectrometer for the VLT

    NASA Astrophysics Data System (ADS)

    Maillard, Jean-Pierre; Bacon, Roland

    A cryogenic, near-infrared (Hawaii2 domain) imaging FTS is proposed for a Nasmyth focus of an 8-m VLT, as a unique solution for providing integral field spectroscopy at high spectral resolution (R = 50,000 at 2 μm) over a large field, up to 3 x 3 arcmin FOV. Another mode is proposed behind AO with a smaller field but preserving high spectral resolution.

  11. Implementation of Stored Waveform Inverse Fourier Transform at the LEBIT Facility

    NASA Astrophysics Data System (ADS)

    Burdette, Daniel

    2014-09-01

    Penning traps are one the most important recent developments in mass spectrometry, and have been used successfully in the study of stable particles and short-lived, rare isotopes. The Low Energy Beam and Ion Trap facility (LEBIT) at NSCL was the first to implement Penning trap mass spectrometry at a high-energy, rare-isotope facility using projectile fragmentation. LEBIT was designed to be efficient and sensitive in order to make optimal use of the most exotic beams available at NSCL. Contaminant isotopes of similar masses also enter the trap and need to be identified and cleaned before recording data. To optimize experimentation time the stored waveform inverse Fourier transform (SWIFT) was implemented to quickly clean contaminants from the trap. This method removed the need to individually identify specific contaminants by application of a broadband cleaning RF excitation. The ion of interest will only respond to a very narrow band excitation, and every contaminant will be cleaned by applying an RF field at all other frequencies. This study was carried out to characterize the application of SWIFT to high-precision Penning trap mass spectrometry. In offline tests with 39K ions, a resolving power of 7,400 was demonstrated and resolving powers of >105 are possible.

  12. Grating Sagnac Fourier transform spectrometer and its applications

    NASA Astrophysics Data System (ADS)

    Ma, Huan

    The Active Hyperspectral Imaging (AHI) project at University of Hawaii uses the multi-color laser induced fluorescence to detect the low concentration molecules in the atmosphere. A high throughput, high spectral and time resolution receiver is required by this application. The stationary Fourier transform spectrometer (FTS) is one candidate for this purpose. Compared to the traditional FTS, the stationary FTS has the advantage of high time resolution. However, the spectral resolution of the stationary FTS has been relatively low in the past two decades. We have invented and developed a novel stationary FTS based on a modified Sagnac interferometer. The use of multiple diffraction gratings greatly improves the spectral resolution of the interferometer. A prototype of two-grating Sagnac ITS is built. The theoretical resolving power of the prototype is 0.957 x 106 at HeNe wavelength, which corresponds to the resolution of 495 MHz in frequency. The 700--1000 MHz (<0.03 cm-1) resolution is obtained at 633 nm experimentally for the prototype. This is in full agreement with the theory and numerical simulation. The free spectral range of the prototype is more than 0.5 THz (>16.68 cm-1). The time resolution of the grating Sagnac FTS is transform-limited. The pulsed laser experiment demonstrates the 2 ˜ 3 nsec time resolution for the prototype of the two-grating Sagnac FTS. The grating Sagnac FTS has wide tuning range. The same setup can cover the full visible spectral range by simply rotating the gratings. Although only visible spectrum is demonstrated, the grating Sagnac ITS can be used for UV and IR spectral measurement when different materials and detectors are used. The general theory on optimum N-grating Sagnac FTS is developed. The higher spectral resolution is possible when more gratings are used. A successful computer model is built up to help us design the system. The characteristic of high spectral resolution and high time resolution makes the grating Sagnac FTS

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

    NASA Astrophysics Data System (ADS)

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

    2014-06-01

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

  14. Midwave infrared imaging Fourier transform spectrometry of combustion plumes

    NASA Astrophysics Data System (ADS)

    Bradley, Kenneth C.

    A midwave infrared (MWIR) imaging Fourier transform spectrometer (IFTS) was used to successfully capture and analyze hyperspectral imagery of combustion plumes. Jet engine exhaust data from a small turbojet engine burning diesel fuel at a low rate of 300 cm3/min was collected at 1 cm -1 resolution from a side-plume vantage point on a 200x64 pixel window at a range of 11.2 meters. Spectral features of H2O, CO, and CO2 were present, and showed spatial variability within the plume structure. An array of thermocouple probes was positioned within the plume to aid in temperature analysis. A single-temperature plume model was implemented to obtain spatially-varying temperatures and plume concentrations. Model-fitted temperatures of 811 +/- 1.5 K and 543 +/- 1.6 K were obtained from plume regions in close proximity to thermocouple probes measuring temperatures of 719 K and 522 K, respectively. Industrial smokestack plume data from a coal-burning stack collected at 0.25 cm-1 resolution at a range of 600 meters featured strong emission from NO, CO, CO2, SO 2, and HCl in the spectral region 1800-3000 cm-1. A simplified radiative transfer model was employed to derive temperature and concentrations for clustered regions of the 128x64 pixel scene, with corresponding statistical error bounds. The hottest region (closest to stack centerline) was 401 +/- 0.36 K, compared to an in-stack measurement of 406 K, and model-derived concentration values of NO, CO2, and SO2 were 140 +/- 1 ppmV, 110,400 +/- 950 ppmV, and 382 +/- 4 ppmV compared to in-stack measurements of 120 ppmV (NOx), 94,000 ppmV, and 382 ppmV, respectively. In-stack measurements of CO and HCl were not provided by the stack operator, but model-derived values of 19 +/- 0.2 ppmV and 111 +/- 1 ppmV are reported near stack centerline. A deployment to Dugway Proving Grounds, UT to collect hyperspectral imagery of chemical and biological threat agent simulants resulted in weak spectral signatures from several species. Plume

  15. Rapid Bacterial Identification Using Fourier Transform Infrared Spectroscopy

    SciTech Connect

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

    2007-02-01

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

  16. Polymer standards for testing Fourier transform infrared spectrometers

    NASA Astrophysics Data System (ADS)

    Bowie, Bryan T.; Griffiths, Peter R.

    1998-06-01

    An ideal sample for monitoring the photometric accuracy of Fourier transform infrared (FT-IR) spectrometers should be a self-supporting solid that is stable over a period of several years. Ideally, the spectrum of this sample should also have no interference fringes and the bands of interest should be stable over a wide temperature range. Two differently processed isotactic polypropylene samples, one stress-relieved and the other extruded, mounted between two BaF2˙ windows were investigated for this purpose. The 841-cm-1 band of polypropylene has been investigated as a possible wavenumber and photometric standard, because it is sharp, is not overlapped by neighboring bands and absorbs in an atmospheric window. When measured at 2 cm-1 resolution, the band centers (as calculated by their center of mass) are 841.68 cm-1 and 840.08 cm-1 for the stress-relieved and extruded polymer respectively. When the sample temperature changes from 10 °C to 50 °C, the band shifts by 0.03 cm-1 and 0.014 cm-1 for the stress-relieved and extruded polymer respectively. The full width at half height (FWHH) of the band increases by 0.33 cm-1 for both films when the temperature is increased from 10 °C to 50 °C. Conversely, the absorbance decreases by 0.085 and 0.058 for the stress-relieved and extruded film respectively when the temperature is increased from 10 °C to 50 °C. The percent deviation of the band area is 4.69 and 2.96 for the stress-relieved and extruded polymer respectively. Another possible issue to be concerned with when using a polymer as a standard is the effect of dichroism. The intensity of the 841-cm-1 band of the stress relieved polymer varies by 4.5% when the orientation of incident polarized radiation is varied by 90° about an axis normal to the plane of the polymer sample. When two layers of the polymer are overlaid such that the backbone chains of each layer are oriented orthogonally, the intensity of the analogous band for the extruded polymer changes by

  17. Optimal Padding for the Two-Dimensional Fast Fourier Transform

    NASA Technical Reports Server (NTRS)

    Dean, Bruce H.; Aronstein, David L.; Smith, Jeffrey S.

    2011-01-01

    One-dimensional Fast Fourier Transform (FFT) operations work fastest on grids whose size is divisible by a power of two. Because of this, padding grids (that are not already sized to a power of two) so that their size is the next highest power of two can speed up operations. While this works well for one-dimensional grids, it does not work well for two-dimensional grids. For a two-dimensional grid, there are certain pad sizes that work better than others. Therefore, the need exists to generalize a strategy for determining optimal pad sizes. There are three steps in the FFT algorithm. The first is to perform a one-dimensional transform on each row in the grid. The second step is to transpose the resulting matrix. The third step is to perform a one-dimensional transform on each row in the resulting grid. Steps one and three both benefit from padding the row to the next highest power of two, but the second step needs a novel approach. An algorithm was developed that struck a balance between optimizing the grid pad size with prime factors that are small (which are optimal for one-dimensional operations), and with prime factors that are large (which are optimal for two-dimensional operations). This algorithm optimizes based on average run times, and is not fine-tuned for any specific application. It increases the amount of times that processor-requested data is found in the set-associative processor cache. Cache retrievals are 4-10 times faster than conventional memory retrievals. The tested implementation of the algorithm resulted in faster execution times on all platforms tested, but with varying sized grids. This is because various computer architectures process commands differently. The test grid was 512 512. Using a 540 540 grid on a Pentium V processor, the code ran 30 percent faster. On a PowerPC, a 256x256 grid worked best. A Core2Duo computer preferred either a 1040x1040 (15 percent faster) or a 1008x1008 (30 percent faster) grid. There are many industries that

  18. Fractional Fourier transform pre-processing for neural networks and its application to object recognition.

    PubMed

    Barshan, Billur; Ayrulu, Birsel

    2002-01-01

    This study investigates fractional Fourier transform pre-processing of input signals to neural networks. The fractional Fourier transform is a generalization of the ordinary Fourier transform with an order parameter a. Judicious choice of this parameter can lead to overall improvement of the neural network performance. As an illustrative example, we consider recognition and position estimation of different types of objects based on their sonar returns. Raw amplitude and time-of-flight patterns acquired from a real sonar system are processed, demonstrating reduced error in both recognition and position estimation of objects.

  19. Convolution theorem for the three-dimensional entangled fractional Fourier transformation deduced from the tripartite entangled state representation

    NASA Astrophysics Data System (ADS)

    Liu, Shu-Guang; Fan, Hong-Yi

    2009-12-01

    We find that constructing the two mutually-conjugate tripartite entangled state representations naturally leads to the entangled Fourier transformation. We then derive the convolution theorem for the threedimensional entangled fractional Fourier transformation in the context of quantum mechanics.

  20. Efficient differential Fourier-transform spectrometer for precision Sunyaev-Zel'dovich effect measurements

    NASA Astrophysics Data System (ADS)

    Schillaci, Alessandro; D'Alessandro, Giuseppe; de Bernardis, Paolo; Masi, Silvia; Paiva Novaes, Camila; Gervasi, Massimo; Zannoni, Mario

    2014-05-01

    Context. Precision measurements of the Sunyaev-Zel'dovich effect in clusters of galaxies require excellent rejection of common-mode signals and wide frequency coverage. Aims: We describe an imaging, efficient, differential Fourier transform spectrometer (FTS), optimized for measurements of faint brightness gradients at millimeter wavelengths. Methods: Our instrument is based on a Martin-Puplett interferometer (MPI) configuration. We combined two MPIs working synchronously to use the whole input power. In our implementation the observed sky field is divided into two halves along the meridian, and each half-field corresponds to one of the two input ports of the MPI. In this way, each detector in the FTS focal planes measures the difference in brightness between two sky pixels, symmetrically located with respect to the meridian. Exploiting the high common-mode rejection of the MPI, we can measure low sky brightness gradients over a high isotropic background. Results: The instrument works in the range ~1-20 cm-1 (30-600 GHz), has a maximum spectral resolution 1 / (2 OPD) = 0.063 cm-1 (1.9 GHz), and an unvignetted throughput of 2.3 cm2sr. It occupies a volume of 0.7 × 0.7 × 0.33 m3 and has a weight of 70 kg. This design can be implemented as a cryogenic unit to be used in space, as well as a room-temperature unit working at the focus of suborbital and ground-based mm-wave telescopes. The first in-flight test of the instrument is with the OLIMPO experiment on a stratospheric balloon; a larger implementation is being prepared for the Sardinia radio telescope.

  1. Determination of oxidized phosphatidylcholines by hydrophilic interaction liquid chromatography coupled to Fourier transform mass spectrometry.

    PubMed

    Sala, Pia; Pötz, Sandra; Brunner, Martina; Trötzmüller, Martin; Fauland, Alexander; Triebl, Alexander; Hartler, Jürgen; Lankmayr, Ernst; Köfeler, Harald C

    2015-04-14

    A novel liquid chromatography-mass spectrometry (LC-MS) approach for analysis of oxidized phosphatidylcholines by an Orbitrap Fourier Transform mass spectrometer in positive electrospray ionization (ESI) coupled to hydrophilic interaction liquid chromatography (HILIC) was developed. This method depends on three selectivity criteria for separation and identification: retention time, exact mass at a resolution of 100,000 and collision induced dissociation (CID) fragment spectra in a linear ion trap. The process of chromatography development showed the best separation properties with a silica-based Kinetex column. This type of chromatography was able to separate all major lipid classes expected in mammalian samples, yielding increased sensitivity of oxidized phosphatidylcholines over reversed phase chromatography. Identification of molecular species was achieved by exact mass on intact molecular ions and CID tandem mass spectra containing characteristic fragments. Due to a lack of commercially available standards, method development was performed with copper induced oxidation products of palmitoyl-arachidonoyl-phosphatidylcholine, which resulted in a plethora of lipid species oxidized at the arachidonoyl moiety. Validation of the method was done with copper oxidized human low-density lipoprotein (LDL) prepared by ultracentrifugation. In these LDL samples we could identify 46 oxidized molecular phosphatidylcholine species out of 99 possible candidates.

  2. The Fourier Transform in Chemistry. Part 1. Nuclear Magnetic Resonance: Introduction.

    ERIC Educational Resources Information Center

    King, Roy W.; Williams, Kathryn R.

    1989-01-01

    Using fourier transformation methods in nuclear magnetic resonance has made possible increased sensitivity in chemical analysis. This article describes these methods as they relate to magnetization, the RF magnetic field, nuclear relaxation, the RF pulse, and free induction decay. (CW)

  3. Fourier transform of delayed fluorescence as an indicator of herbicide concentration.

    PubMed

    Guo, Ya; Tan, Jinglu

    2014-12-21

    It is well known that delayed fluorescence (DF) from Photosystem II (PSII) of plant leaves can be potentially used to sense herbicide pollution and evaluate the effect of herbicides on plant leaves. The research of using DF as a measure of herbicides in the literature was mainly conducted in time domain and qualitative correlation was often obtained. Fourier transform is often used to analyze signals. Viewing DF signal in frequency domain through Fourier transform may allow separation of signal components and provide a quantitative method for sensing herbicides. However, there is a lack of an attempt to use Fourier transform of DF as an indicator of herbicide. In this work, the relationship between the Fourier transform of DF and herbicide concentration was theoretically modelled and analyzed, which immediately yielded a quantitative method to measure herbicide concentration in frequency domain. Experiments were performed to validate the developed method.

  4. QUANTITATIVE FOURIER TRANSFORM INFRARED SPECTROSCOPIC INVESTIGATION OF HUMIC SUBSTANCE FUNCTIONAL GROUP COMPOSITION

    EPA Science Inventory

    Infrared (IR) spectroscopy has been widely used for the structural investigation of humic substances. Although Fourier Transform Infrared (FTIR) instrumentation has been available for sometime, relatively little work with these instruments has been reported for humic substances,...

  5. 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.

  6. ENVIRONMENTAL ANALYSIS BY AB INITIO QUANTUM MECHANICAL COMPUTATION AND GAS CHROMATOGRAPHY/FOURIER TRANSFORM INFRARED SPECTROMETRY.

    EPA Science Inventory

    Computational chemistry, in conjunction with gas chromatography/mass spectrometry/Fourier transform infrared spectrometry (GC/MS/FT-IR), was used to tentatively identify seven tetrachlorobutadiene (TCBD) isomers detected in an environmental sample. Computation of the TCBD infrare...

  7. Entanglement of periodic states, the quantum Fourier transform, and Shor's factoring algorithm

    SciTech Connect

    Most, Yonatan; Biham, Ofer; Shimoni, Yishai

    2010-05-15

    The preprocessing stage of Shor's algorithm generates a class of quantum states referred to as periodic states, on which the quantum Fourier transform is applied. Such states also play an important role in other quantum algorithms that rely on the quantum Fourier transform. Since entanglement is believed to be a necessary resource for quantum computational speedup, we analyze the entanglement of periodic states and the way it is affected by the quantum Fourier transform. To this end, we derive a formula that evaluates the Groverian entanglement measure for periodic states. Using this formula, we explain the surprising result that the Groverian entanglement of the periodic states built up during the preprocessing stage is only slightly affected by the quantum Fourier transform.

  8. A High Resolution Fourier-Transform Spectrometer for the Measurement of Atmospheric Column Abundances

    NASA Technical Reports Server (NTRS)

    Cageao, R.; Sander, S.; Blavier, J.; Jiang, Y.; Nemtchinov, V.

    2000-01-01

    A compact, high resolution Fourier-transform spectrometer for atmospheric near ultraviolet spectroscopy has been installed at the Jet Propulsion Laboratory's Table Mountain Facility (34.4N, 117.7 W, elevation 2290m).

  9. Properly used ''aliasing'' can give better resolution from fewer points in Fourier transform spectroscopy

    NASA Astrophysics Data System (ADS)

    D'Astous, Y.; Blanchard, M.

    1982-05-01

    In the past years, the Journal has published a number of articles1-5 devoted to the introduction of Fourier transform spectroscopy in the undergraduate labs. In most papers, the proposed experimental setup consists of a Michelson interferometer, a light source, a light detector, and a chart recorder. The student uses this setup to record an interferogram which is then Fourier transformed to obtain the spectrogram of the light source. Although attempts have been made to ease the task of performing the required Fourier transform,6 the use of computers and Cooley-Tukey's fast Fourier transform (FFT) algorithm7 is by far the simplest method to use. However, to be able to use FFT, one has to get a number of samples of the interferogram, a tedious job which should be kept to a minimum. (AIP)

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

    ERIC Educational Resources Information Center

    Perkins, W. D.

    1987-01-01

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

  11. Using nonequispaced fast Fourier transformation to process optical coherence tomography signals

    NASA Astrophysics Data System (ADS)

    Hillmann, Dierck; Hüttmann, Gereon; Koch, Peter

    2009-07-01

    In OCT imaging the spectra that are used for Fourier transformation are in general not acquired linearly in k-space. Therefore one needs to apply an algorithm to re-sample the data and finally do the Fourier Transformation to gain depth information. We compare three algorithms (Non-Equispaced DFT, interpolated FFT and Non-Equispaced FFT) for this purpose in terms of speed and accuracy. The optimal algorithm depends on the OCT device (speed, SNR) and the object.

  12. Ion Surfing: A new ion transport method for cryogenic gas catchers, simulations

    NASA Astrophysics Data System (ADS)

    Gehring, Amanda; Bollen, Georg; Brodeur, Maxime; Morrissey, Dave; Pang, Gregory

    2011-10-01

    Gas cells are the tool of choice to thermalize fast rare ion beams produced at projectile fragmentation facilities. After passing through solid degraders, the residual kinetic energy of the ions is dissipated through collisions with the gas atoms and ionization. Previously, ions were directed through a gas cell along a descending electrostatic potential gradient called a ``drag field.'' Some cells apply a drag field over electrodes with alternating (RF) fields to prevent the rare ions from colliding with the walls. ``Ion surfing'' is a new method proposed by Bollen which replaces the drag field with a traveling wave superimposed with RF on numerous, thin electrodes. Large potential differences are no longer required for transport over long distances, and the traveling wave can transport ions at a greater speed. This method is being tested for the new cryogenic linear gas cell of the National Superconducting Cyclotron Laboratory at Michigan State University. We will present the concept and simulation results. Work supported by the National Science Foundation and Department of Energy.

  13. Causal Correlation Functions and Fourier Transforms: Application in Calculating Pressure Induced Shifts

    NASA Astrophysics Data System (ADS)

    Ma, Q.; Tipping, R. H.; Lavrentieva, N. N.

    2012-06-01

    By adopting a concept from signal processing, instead of starting from the correlation functions which are even, one considers the causal correlation functions whose Fourier transforms become complex. Their real and imaginary parts multiplied by 2 are the Fourier transforms of the original correlations and the subsequent Hilbert transforms, respectively. Thus, by taking this step one can complete the two previously needed transforms. However, to obviate performing the Cauchy principal integrations required in the Hilbert transforms is the greatest advantage. Meanwhile, because the causal correlations are well-bounded within the time domain and band limited in the frequency domain, one can replace their Fourier transforms by the discrete Fourier transforms and the latter can be carried out with the FFT algorithm. This replacement is justified by sampling theory because the Fourier transforms can be derived from the discrete Fourier transforms with the Nyquis rate without any distortions. We apply this method in calculating pressure induced shifts of H_2O lines and obtain more reliable values. By comparing the calculated shifts with those in HITRAN 2008 and by screening both of them with the pair identity and the smooth variation rules, one can conclude many of shift values in HITRAN are not correct. Q. Ma, R. H. Tipping, and N. N. Lavrentieva, JQSRT dio:10.1016/j.jqsrt.2012.02.012 (2012).

  14. Causal Correlation Functions and Fourier Transforms: Application in Calculating Pressure Induced Shifts

    NASA Technical Reports Server (NTRS)

    Ma, Q.; Tipping, R. H.; Lavrentieva, N. N.

    2012-01-01

    By adopting a concept from signal processing, instead of starting from the correlation functions which are even, one considers the causal correlation functions whose Fourier transforms become complex. Their real and imaginary parts multiplied by 2 are the Fourier transforms of the original correlations and the subsequent Hilbert transforms, respectively. Thus, by taking this step one can complete the two previously needed transforms. However, to obviate performing the Cauchy principal integrations required in the Hilbert transforms is the greatest advantage. Meanwhile, because the causal correlations are well-bounded within the time domain and band limited in the frequency domain, one can replace their Fourier transforms by the discrete Fourier transforms and the latter can be carried out with the FFT algorithm. This replacement is justified by sampling theory because the Fourier transforms can be derived from the discrete Fourier transforms with the Nyquis rate without any distortions. We apply this method in calculating pressure induced shifts of H2O lines and obtain more reliable values. By comparing the calculated shifts with those in HITRAN 2008 and by screening both of them with the pair identity and the smooth variation rules, one can conclude many of shift values in HITRAN are not correct.

  15. Considerations for design of a Fourier transform mass spectrometer in the 4.2 K cold bore of a superconducting magnet.

    PubMed

    O'Connor, Peter B

    2002-01-01

    An external source Fourier transform mass spectrometer (FTMS) constructed inside the vertical cold bore of a superconducting magnet will have dramatic advantages in effective magnetic field, noise figures, and base pressure over current commercially available external source FTMS systems. There are substantial, but solvable, difficulties in the design, primarily with regard to control of the helium boiloff rate to an acceptable level, as well as relatively minor design challenges with heat sinks, contraction of metallic ion optic elements in the extreme temperature, and tandem mass spectrometry experiments. However, the ability to construct the FTMS inside the narrow bore tube of existing, commercially available vertical bore NMR magnets will allow access to the upper magnetic field limit currently used by 900 MHz (21 Tesla) - 1 GHz (23.3 Tesla) NMR experiments. The vacuum system, simply by being held inside the cold bore at 4.2 K, will cryopump itself dropping base pressures substantially, and heat sinking the input resistor of the preamplifier to this cryogenically cooled vacuum chamber will allow reduction of the input Johnson noise by a factor of 8.4 with associated 8.4-fold improvement in signal/noise, sensitivity, and dynamic range. The simultaneous improvement of three fundamental limiting factors in the FTMS (field strength, base pressure, and Johnson noise figure) will clearly outweigh the concomitant increased helium boiloff rate particularly if this rate can be dropped to the estimated <5 L/day range. The additional use of modern cryorefrigerators will further reduce helium boiloff to zero except during MS(n) experiments and system cooldown.

  16. Least-squares fitting of time-domain signals for Fourier transform mass spectrometry.

    PubMed

    Aushev, Tagir; Kozhinov, Anton N; Tsybin, Yury O

    2014-07-01

    To advance Fourier transform mass spectrometry (FTMS)-based molecular structure analysis, corresponding development of the FTMS signal processing methods and instrumentation is required. Here, we demonstrate utility of a least-squares fitting (LSF) method for analysis of FTMS time-domain (transient) signals. We evaluate the LSF method in the analysis of single- and multiple-component experimental and simulated ion cyclotron resonance (ICR) and Orbitrap FTMS transient signals. Overall, the LSF method allows one to estimate the analytical limits of the conventional instrumentation and signal processing methods in FTMS. Particularly, LSF provides accurate information on initial phases of sinusoidal components in a given transient. For instance, the phase distribution obtained for a statistical set of experimental transients reveals the effect of the first data-point problem in FT-ICR MS. Additionally, LSF might be useful to improve the implementation of the absorption-mode FT spectral representation for FTMS applications. Finally, LSF can find utility in characterization and development of filter-diagonalization method (FDM) MS.

  17. Improving protein identification using complementary fragmentation techniques in fourier transform mass spectrometry.

    PubMed

    Nielsen, Michael L; Savitski, Mikhail M; Zubarev, Roman A

    2005-06-01

    Identification of proteins by MS/MS is performed by matching experimental mass spectra against calculated spectra of all possible peptides in a protein data base. The search engine assigns each spectrum a score indicating how well the experimental data complies with the expected one; a higher score means increased confidence in the identification. One problem is the false-positive identifications, which arise from incomplete data as well as from the presence of misleading ions in experimental mass spectra due to gas-phase reactions, stray ions, contaminants, and electronic noise. We employed a novel technique of reduction of false positives that is based on a combined use of orthogonal fragmentation techniques electron capture dissociation (ECD) and collisionally activated dissociation (CAD). Since ECD and CAD exhibit many complementary properties, their combined use greatly increased the analysis specificity, which was further strengthened by the high mass accuracy (approximately 1 ppm) afforded by Fourier transform mass spectrometry. The utility of this approach is demonstrated on a whole cell lysate from Escherichia coli. Analysis was made using the data-dependent acquisition mode. Extraction of complementary sequence information was performed prior to data base search using in-house written software. Only masses involved in complementary pairs in the MS/MS spectrum from the same or orthogonal fragmentation techniques were submitted to the data base search. ECD/CAD identified twice as many proteins at a fixed statistically significant confidence level with on average a 64% higher Mascot score. The confidence in protein identification was hereby increased by more than 1 order of magnitude. The combined ECD/CAD searches were on average 20% faster than CAD-only searches. A specially developed test with scrambled MS/MS data revealed that the amount of false-positive identifications was dramatically reduced by the combined use of CAD and ECD.

  18. Fuzzy Logic Classification of Imaging Laser Desorption Fourier Transform Mass Spectrometry Data

    SciTech Connect

    Timothy R. McJunkin; Jill R. Scott

    2008-06-01

    The fuzzy logic method is applied to classification of mass spectra obtained with an imaging internal source Fourier transform mass spectrometer (I2LD-FTMS). Traditionally, an operator uses the relative abundance of ions with specific mass-to-charge (m/z) ratios to categorize spectra. An operator does this by comparing the spectrum of m/z versus abundance of an unknown sample against a library of spectra from known samples. Automated positioning and acquisition allow the I2LD-FTMS to acquire data from very large grids, which would require classification of up to 3600 spectra per hour to keep pace with the acquisition. The tedious job of classifying numerous spectra generated in an I2LD-FTMS imaging application can be replaced by a fuzzy rule base if the cues an operator uses can be encapsulated. Appropriate methods for assigning fuzzy membership values for inputs (e.g., mass spectrum abundances) and choice of fuzzy inference operators to translate linguistic antecedent into confidence values for the consequence (or in this case the classification) is followed by using the maximum confidence and a necessary minimum threshold for making a crisp decision. This paper also describes a method for gathering statistics on ions, which are not currently used in the rule base, but which may be candidates for making the rule base more accurate and complete or to form new rule bases based on data obtained from known samples. A spatial method for classifying spectra with low membership values, based on neighboring sample classifications, is also presented.

  19. A Panchromatic Imaging Fourier Transform Spectrometer for the NASA Geostationary Coastal and Air Pollution Events Mission

    NASA Technical Reports Server (NTRS)

    Wu, Yen-Hung; Key, Richard; Sander, Stanley; Blavier, Jean-Francois; Rider, David

    2011-01-01

    This paper summarizes the design and development of the Panchromatic Imaging Fourier Transform Spectrometer (PanFTS) for the NASA Geostationary Coastal and Air Pollution Events (GEO-CAPE) Mission. The PanFTS instrument will advance the understanding of the global climate and atmospheric chemistry by measuring spectrally resolved outgoing thermal and reflected solar radiation. With continuous spectral coverage from the near-ultraviolet through the thermal infrared, this instrument is designed to measure pollutants, greenhouse gases, and aerosols as called for by the U.S. National Research Council Decadal Survey; Earth Science and Applications from Space: National Imperatives for the Next Decade and Beyond1. The PanFTS instrument is a hybrid instrument based on spectrometers like the Tropospheric Emissions Spectrometer (TES) that measures thermal emission, and those like the Orbiting Carbon Observatory (OCO), and the Ozone Monitoring Instrument (OMI) that measure scattered solar radiation. Simultaneous measurements over the broad spectral range from IR to UV is accomplished by a two sided interferometer with separate optical trains and detectors for the ultraviolet-visible and infrared spectral domains. This allows each side of the instrument to be independently optimized for its respective spectral domain. The overall interferometer design is compact because the two sides share a single high precision cryogenic optical path difference mechanism (OPDM) and metrology laser as well as a number of other instrument systems including the line-of-sight pointing mirror, the data management system, thermal control system, electrical system, and the mechanical structure. The PanFTS breadboard instrument has been tested in the laboratory and demonstrated the basic functionality for simultaneous measurements in the visible and infrared. It is set to begin operations in the field at the California Laboratory for Atmospheric Remote Sensing (CLARS) observatory on Mt. Wilson

  20. Fourier-transform spectroscopy: new methods and applications: introduction by the feature editors.

    PubMed

    Traub, W A; Winkel, R J; Goldman, A

    1996-06-01

    We are pleased to introduce this special issue of papers on Fourier-transform spectroscopy, which grew out of a recent topical meeting sponsored by the Optical Society of America. The topical meeting welcomed all researchers who practice the art of Fourier-transform spectroscopy in the laboratory, in the atmosphere, and in space. The power and the wide applicability of Fourier-transform spectroscopy unite these fields with a common mathematical and instrumental bond. The meeting probed each of these areas in depth, bringing out new ideas for instrumentation, analysis, and applications. There was a strong sentiment at the meeting that the quality of papers and posters was exceptionally high and that it would be important for future progress in the field to have the results of this meeting captured in print. This special issue is the fruit of that effort.

  1. Building a symbolic computer algebra toolbox to compute 2D Fourier transforms in polar coordinates

    PubMed Central

    Dovlo, Edem; Baddour, Natalie

    2015-01-01

    The development of a symbolic computer algebra toolbox for the computation of two dimensional (2D) Fourier transforms in polar coordinates is presented. Multidimensional Fourier transforms are widely used in image processing, tomographic reconstructions and in fact any application that requires a multidimensional convolution. By examining a function in the frequency domain, additional information and insights may be obtained. The advantages of our method include: • The implementation of the 2D Fourier transform in polar coordinates within the toolbox via the combination of two significantly simpler transforms. • The modular approach along with the idea of lookup tables implemented help avoid the issue of indeterminate results which may occur when attempting to directly evaluate the transform. • The concept also helps prevent unnecessary computation of already known transforms thereby saving memory and processing time. PMID:26150988

  2. Image encryption based on the reality-preserving multiple-parameter fractional Fourier transform

    NASA Astrophysics Data System (ADS)

    Lang, Jun

    2012-05-01

    In recent years, a number of methods have been proposed in the literature for the encryption of two-dimensional information by using the fractional Fourier transform, but most of their encryptions are complex values and need digital hologram technique to record information, which is inconvenient for digital transmission. In this paper, we propose a new approach for image encryption based on the real-valuedness and decorrelation property of the reality-preserving multiple-parameter fractional Fourier transform in order to meet the requirements of the secure image transmission. In the proposed scheme, the original and encrypted images are respectively in the spatial domain and the reality-preserving multiple-parameter fractional Fourier transformed domain determined by the encryption keys. Numerical simulations are performed to demonstrate that the proposed method is reliable and more robust to blind decryption than several existing methods.

  3. Automatic Fourier transform and self-Fourier beams due to parabolic potential

    NASA Astrophysics Data System (ADS)

    Zhang, Yiqi; Liu, Xing; Belić, Milivoj R.; Zhong, Weiping; Petrović, Milan S.; Zhang, Yanpeng

    2015-12-01

    We investigate the propagation of light beams including Hermite-Gauss, Bessel-Gauss and finite energy Airy beams in a linear medium with parabolic potential. Expectedly, the beams undergo oscillation during propagation, but quite unexpectedly they also perform automatic Fourier transform, that is, periodic change from the beam to its Fourier transform and back. In addition to oscillation, the finite-energy Airy beams exhibit periodic inversion during propagation. The oscillating period of parity-asymmetric beams is twice that of the parity-symmetric beams. Based on the propagation in parabolic potential, we introduce a class of optically-interesting beams that are self-Fourier beams-that is, the beams whose Fourier transforms are the beams themselves.

  4. Building a symbolic computer algebra toolbox to compute 2D Fourier transforms in polar coordinates.

    PubMed

    Dovlo, Edem; Baddour, Natalie

    2015-01-01

    The development of a symbolic computer algebra toolbox for the computation of two dimensional (2D) Fourier transforms in polar coordinates is presented. Multidimensional Fourier transforms are widely used in image processing, tomographic reconstructions and in fact any application that requires a multidimensional convolution. By examining a function in the frequency domain, additional information and insights may be obtained. The advantages of our method include: •The implementation of the 2D Fourier transform in polar coordinates within the toolbox via the combination of two significantly simpler transforms.•The modular approach along with the idea of lookup tables implemented help avoid the issue of indeterminate results which may occur when attempting to directly evaluate the transform.•The concept also helps prevent unnecessary computation of already known transforms thereby saving memory and processing time.

  5. Full-Stokes Fourier-transform imaging spectropolarimeter using a time-division polarization modulator.

    PubMed

    Meng, Xin; Li, Jianxin; Song, Huaqing; Zhu, Rihong

    2014-08-20

    A Fourier-transform imaging spectropolarimeter is presented and demonstrated. It is composed of a time-division polarization modulator and a high radiation throughput Fourier-transform spectrometer. Four polarization states of the input light are generated by rotating the retarder. Then, the polarized light enters the Fourier-transform spectrometer to create four sets of interferometric images, where we can recover four polarization spectra and calculate the full-Stokes vector in various wavenumber frequency. The method has good performance to resist instrument noise and has the advantage of high spatial resolution. The laboratory setup is described and the noise source is analyzed. Two proven experiments have been carried out in visible light.

  6. Neural network calibration of a snapshot birefringent Fourier transform spectrometer with periodic phase errors.

    PubMed

    Luo, David; Kudenov, Michael W

    2016-05-16

    Systematic phase errors in Fourier transform spectroscopy can severely degrade the calculated spectra. Compensation of these errors is typically accomplished using post-processing techniques, such as Fourier deconvolution, linear unmixing, or iterative solvers. This results in increased computational complexity when reconstructing and calibrating many parallel interference patterns. In this paper, we describe a new method of calibrating a Fourier transform spectrometer based on the use of artificial neural networks (ANNs). In this way, it is demonstrated that a simpler and more straightforward reconstruction process can be achieved at the cost of additional calibration equipment. To this end, we provide a theoretical model for general systematic phase errors in a polarization birefringent interferometer. This is followed by a discussion of our experimental setup and a demonstration of our technique, as applied to data with and without phase error. The technique's utility is then supported by comparison to alternative reconstruction techniques using fast Fourier transforms (FFTs) and linear unmixing.

  7. Atomic Gaussian type orbitals and their Fourier transforms via the Rayleigh expansion

    NASA Astrophysics Data System (ADS)

    Yükçü, Niyazi

    2016-03-01

    Gaussian type orbitals (GTOs), which are one of the types of exponential type orbitals (ETOs), are used usually as basis functions in the multi-center atomic and molecular integrals to better understand physical and chemical properties of matter. In the Fourier transform method (FTM), basis functions have not simplicity to make mathematical operations, but their Fourier transforms are easier to use. In this work, with the help of FTM, Rayleigh expansion and some properties of unnormalized GTOs, we present new mathematical results for the Fourier transform of GTOs in terms of Laguerre polynomials, hypergeometric and Whittaker functions. Physical and analytical properties of GTOs are discussed and some numerical results have been given in a table. Finally, we compare our mathematical results with the other known literature results by using a computer program and details of evaluation are presented.

  8. Forecasting performance of denoising signal by Wavelet and Fourier Transforms using SARIMA model

    NASA Astrophysics Data System (ADS)

    Ismail, Mohd Tahir; Mamat, Siti Salwana; Hamzah, Firdaus Mohamad; Karim, Samsul Ariffin Abdul

    2014-07-01

    The goal of this research is to determine the forecasting performance of denoising signal. Monthly rainfall and monthly number of raindays with duration of 20 years (1990-2009) from Bayan Lepas station are utilized as the case study. The Fast Fourier Transform (FFT) and Wavelet Transform (WT) are used in this research to find the denoise signal. The denoise data obtained by Fast Fourier Transform and Wavelet Transform are being analyze by seasonal ARIMA model. The best fitted model is determined by the minimum value of MSE. The result indicates that Wavelet Transform is an effective method in denoising the monthly rainfall and number of rain days signals compared to Fast Fourier Transform.

  9. Neural network calibration of a snapshot birefringent Fourier transform spectrometer with periodic phase errors.

    PubMed

    Luo, David; Kudenov, Michael W

    2016-05-16

    Systematic phase errors in Fourier transform spectroscopy can severely degrade the calculated spectra. Compensation of these errors is typically accomplished using post-processing techniques, such as Fourier deconvolution, linear unmixing, or iterative solvers. This results in increased computational complexity when reconstructing and calibrating many parallel interference patterns. In this paper, we describe a new method of calibrating a Fourier transform spectrometer based on the use of artificial neural networks (ANNs). In this way, it is demonstrated that a simpler and more straightforward reconstruction process can be achieved at the cost of additional calibration equipment. To this end, we provide a theoretical model for general systematic phase errors in a polarization birefringent interferometer. This is followed by a discussion of our experimental setup and a demonstration of our technique, as applied to data with and without phase error. The technique's utility is then supported by comparison to alternative reconstruction techniques using fast Fourier transforms (FFTs) and linear unmixing. PMID:27409947

  10. Plane-wave ultrasound beamforming using a nonuniform fast Fourier transform.

    PubMed

    Kruizinga, Pieter; Mastik, Frits; de Jong, Nico; van der Steen, Antonius F W; van Soest, Gijs

    2012-12-01

    Beamforming of plane-wave ultrasound echo signals in the Fourier domain provides fast and accurate image reconstruction. Conventional implementations perform a k-space interpolation from the uniform sampled grid to a nonuniform acoustic dispersion grid. In this paper, we demonstrate that this step can be replaced by a nonuniform Fourier transform. We study the performance of the nonuniform fast Fourier transform (NUFFT) in terms of signal-to-noise ratio and computational cost, and show that the NUFFT offers an advantage in the trade-off between speed and accuracy, compared with other frequency-domain beamforming strategies.

  11. Fast 3D shape measurement using Fourier transform profilometry without phase unwrapping

    NASA Astrophysics Data System (ADS)

    Song, Kechen; Hu, Shaopeng; Wen, Xin; Yan, Yunhui

    2016-09-01

    This paper presents a novel, simple, yet fast 3D shape measurement method using Fourier transform profilometry. Different from the conventional Fourier transform profilometry, this proposed method introduces the binocular stereo vision and employs two image pairs (i.e., original image pairs and fringe image pairs) to restructure 3D shape. In this proposed method, instead of phase unwrapping algorithm, a coarse disparity map is adopted as a constraint condition to realize phase matching using wrapped phase. Since the local phase matching and sub-pixel disparity refinement are proposed to obtain high measuring accuracy, high-quality phase is not required. The validity of the proposed method is verified by experiments.

  12. Simple geometry to record fractional Fourier transform hologram with holographic lens

    NASA Astrophysics Data System (ADS)

    Gao, Feng; Zhang, Yixiao; Zeng, Yangsu; Yang, Jing; Xie, Shiwei; Gao, Fuhua; Huang, Xiaoyang; Yao, Jun; Du, Jinglei; Guo, Yongkang

    2002-06-01

    FRTH is a new kind of hologram, which is different form common Fresnel holograms and Fourier transform holograms. It can be applied for fractional Fourier transform filtering and anti-counterfeiting, etc. Due to the flexibility of holographic lens, we present a method that uses the -1 diffraction wave of holographic lens as the object wave and the 0 diffraction wave as the reference wave to record FRTH. It provides a new simple way to record FRTH. In this paper, the theory of achieving FRT and recording FRTH with holographic lens has been discussed, and the experimental results are also presented.

  13. Gridding and fast Fourier transformation on non-uniformly sparse sampled multidimensional NMR data.

    PubMed

    Jiang, Bin; Jiang, Xianwang; Xiao, Nan; Zhang, Xu; Jiang, Ling; Mao, Xi-an; Liu, Maili

    2010-05-01

    For multidimensional NMR method, indirect dimensional non-uniform sparse sampling can dramatically shorten acquisition time of the experiments. However, the non-uniformly sampled NMR data cannot be processed directly using fast Fourier transform (FFT). We show that the non-uniformly sampled NMR data can be reconstructed to Cartesian grid with the gridding method that has been wide applied in MRI, and sequentially be processed using FFT. The proposed gridding-FFT (GFFT) method increases the processing speed sharply compared with the previously proposed non-uniform Fourier Transform, and may speed up application of the non-uniform sparse sampling approaches. PMID:20236843

  14. Gridding and fast Fourier transformation on non-uniformly sparse sampled multidimensional NMR data

    NASA Astrophysics Data System (ADS)

    Jiang, Bin; Jiang, Xianwang; Xiao, Nan; Zhang, Xu; Jiang, Ling; Mao, Xi-an; Liu, Maili

    2010-05-01

    For multidimensional NMR method, indirect dimensional non-uniform sparse sampling can dramatically shorten acquisition time of the experiments. However, the non-uniformly sampled NMR data cannot be processed directly using fast Fourier transform (FFT). We show that the non-uniformly sampled NMR data can be reconstructed to Cartesian grid with the gridding method that has been wide applied in MRI, and sequentially be processed using FFT. The proposed gridding-FFT (GFFT) method increases the processing speed sharply compared with the previously proposed non-uniform Fourier Transform, and may speed up application of the non-uniform sparse sampling approaches.

  15. Simple surface structure determination from Fourier transforms of angle-resolved photoemission extended fine structure

    SciTech Connect

    Zheng, Y. |; Shirley, D.A.

    1995-02-01

    The authors show by Fourier analyses of experimental data, with no further treatment, that the positions of all the strong peaks in Fourier transforms of angle-resolved photoemission extended fine structure (ARPEFS) from adsorbed surfaces can be explicitly predicted from a trial structure with an accuracy of about {+-} 0.3 {angstrom} based on a single-scattering cluster model together with the concept of a strong backscattering cone, and without any additional analysis. This characteristic of ARPEFS Fourier transforms can be developed as a simple method for determining the structures of adsorbed surfaces to an accuracy of about {+-} 0.1 {angstrom}.

  16. CGH calculation with the ray tracing method for the Fourier transform optical system.

    PubMed

    Ichikawa, Tsubasa; Yoneyama, Takuo; Sakamoto, Yuji

    2013-12-30

    Computer-generated holograms (CGHs) are usually displayed on electronic devices. However, the resolution of current output devices is not high enough to display CGHs, so the visual field is very narrow. A method using a Fourier transform optical system has been proposed, to enlarge the size of reconstructed images. This paper describes a method of CGH calculations for the Fourier transform optical system to enlarge the visual field and reconstruct realistic images by using the ray tracing method. This method reconstructs images at arbitrary depths and also eliminates unnecessary light including zero-th order light.

  17. A broadband configuration for static Fourier transform spectroscopy with bandpass sampling

    NASA Astrophysics Data System (ADS)

    Sardari, Behzad; Davoli, Federico; Özcan, Meriç

    2016-10-01

    In this work a new broadband static Fourier transform spectrometer (static-FTS) configuration based on the division of the spectrum into multiple narrow-bands is proposed. This configuration not only decreases the spectrometer size but also allows operation in the traditional spectrometer wavelength range, namely, 400 nm-1100 nm with 1 cm-1 or better resolution. This technique solves the Nyquist sampling rate issue and enables us to record high resolution spectrums with regular CCDs. An algorithm is developed to process the signal and calculate the Fourier transform of the recorded interferograms on the CCD camera.

  18. Interferometric time delay correction for Fourier transform spectroscopy in the extreme ultraviolet

    NASA Astrophysics Data System (ADS)

    Meng, Yijian; Zhang, Chunmei; Marceau, Claude; Naumov, A. Yu.; Corkum, P. B.; Villeneuve, D. M.

    2016-09-01

    We demonstrate a Fourier transform spectrometer in the extreme ultraviolet (XUV) spectrum using a high-harmonic source, with wavelengths as short as 32 nm. The femtosecond infrared laser source is divided into two separate foci in the same gas jet to create two synchronized XUV sources. An interferometric method to determine the relative delay between the two sources is shown to improve the accuracy of the delay time, with corrections of up to 200 asec required. By correcting the time base before the Fourier transform, the frequency resolution is improved by up to an order of magnitude.

  19. Security of image encryption scheme based on multi-parameter fractional Fourier transform

    NASA Astrophysics Data System (ADS)

    Zhao, Tieyu; Ran, Qiwen; Yuan, Lin; Chi, Yingying; Ma, Jing

    2016-10-01

    Recently, multi-parameter fractional Fourier transform (MPFRFT) has been widely applied in the optics cryptosystem, which has attracted more and more researchers' attention. However, in further study we find a serious security problem on the MPFRFT which is the multi-choice of decryption key corresponding to an encryption key. The existence of multi-decryption-key hinders the application of this algorithm. We present a new generalized fractional Fourier transform, which can overcome the problem and enlarge the key space. The simulation results show that the proposed algorithm has higher security and key sensitivity.

  20. Local structure information by EXAFS analysis using two algorithms for Fourier transform calculation

    NASA Astrophysics Data System (ADS)

    Aldea, N.; Pintea, S.; Rednic, V.; Matei, F.; Tiandou, Hu; Yaning, Xie

    2009-08-01

    The present work is a comparison study between different algorithms of Fourier transform for obtaining very accurate local structure results using Extended X-ray Absorption Fine Structure technique. In this paper we focus on the local structural characteristics of supported nickel catalysts and Fe3O4 core-shell nanocomposites. The radial distribution function could be efficiently calculated by the fast Fourier transform when the coordination shells are well separated while the Filon quadrature gave remarkable results for close-shell coordination.

  1. Study of tissue engineered bone nodules by Fourier transform infrared spectroscopy.

    PubMed

    Aydin, Halil Murat; Hu, Bin; Suso, Josep Sulé; El Haj, Alicia; Yang, Ying

    2011-02-21

    The key criteria for assessing the success of bone tissue engineering are the quality and quantity of the produced minerals within the cultured constructs. The accumulation of calcium ions and inorganic phosphates in culture medium serves as nucleating agents for the formation of hydroxyapatite, which is the main inorganic component of bone. Bone nodule formation is one of the hallmarks of mineralization in such cell cultures. In this study, we developed a new two-step procedure to accelerate bone formation in which mouse bone cell aggregates were produced first on various chemically treated non-adhesive substrates. After this step, the bone cells' growth and mineralization were followed in conventional culture plates. The number and size of cell aggregates were studied with light microscopy. The minerals' formation in the form of nodules produced by the cell aggregates and the bone crystal quality were studied with Fourier Transform Infrared (FTIR) spectroscopy. The FTIR spectra of the ash specimens (mineral phase only) from thermal gravimetric analysis (TGA) provided valuable information of the quality of the minerals. The υ(4) PO(4) region (550-650 cm(-1)), which reveals apatitic and non-apatitic HPO(4) or PO(4) environments, and phosphate region (910-1180 cm(-1)) were examined for the minerals produced in the form of nodules. The peak position and intensity of the spectra demonstrate that the quality of the bone produced by cell aggregates, especially from the bigger ones, which were formed on Plunoric treated substrates, exhibit a composition more similar to that of native bone. This work establishes a new protocol for high quality bone formation and characterization, with the potential to be applied to bone tissue engineering.

  2. Absorption-Mode Fourier Transform Mass Spectrometry: The Effects of Apodization and Phasing on Modified Protein Spectra

    NASA Astrophysics Data System (ADS)

    Qi, Yulin; Li, Huilin; Wills, Rebecca H.; Perez-Hurtado, Pilar; Yu, Xiang; Kilgour, David P. A.; Barrow, Mark P.; Lin, Cheng; O'Connor, Peter B.

    2013-06-01

    The method of phasing broadband Fourier transform ion cyclotron resonance (FT-ICR) spectra allows plotting the spectra in the absorption-mode; this new approach significantly improves the quality of the data at no extra cost. Herein, an internal calibration method for calculating the phase function has been developed and successfully applied to the top-down spectra of modified proteins, where the peak intensities vary by 100×. The result shows that the use of absorption-mode spectra allows more peaks to be discerned within the recorded data, and this can reveal much greater information about the protein and modifications under investigation. In addition, noise and harmonic peaks can be assigned immediately in the absorption-mode.

  3. Absorption-mode Fourier transform mass spectrometry: the effects of apodization and phasing on modified protein spectra.

    PubMed

    Qi, Yulin; Li, Huilin; Wills, Rebecca H; Perez-Hurtado, Pilar; Yu, Xiang; Kilgour, David P A; Barrow, Mark P; Lin, Cheng; O'Connor, Peter B

    2013-06-01

    The method of phasing broadband Fourier transform ion cyclotron resonance (FT-ICR) spectra allows plotting the spectra in the absorption-mode; this new approach significantly improves the quality of the data at no extra cost. Herein, an internal calibration method for calculating the phase function has been developed and successfully applied to the top-down spectra of modified proteins, where the peak intensities vary by 100×. The result shows that the use of absorption-mode spectra allows more peaks to be discerned within the recorded data, and this can reveal much greater information about the protein and modifications under investigation. In addition, noise and harmonic peaks can be assigned immediately in the absorption-mode.

  4. Representation of the quantum Fourier transform on multilevel basic elements by a sequence of selective rotation operators

    NASA Astrophysics Data System (ADS)

    Ermilov, A. S.; Zobov, V. E.

    2007-12-01

    To experimentally realize quantum computations on d-level basic elements (qudits) at d > 2, it is necessary to develop schemes for the technical realization of elementary logical operators. We have found sequences of selective rotation operators that represent the operators of the quantum Fourier transform (Walsh-Hadamard matrices) for d = 3-10. For the prime numbers 3, 5, and 7, the well-known method of linear algebra is applied, whereas, for the factorable numbers 6, 9, and 10, the representation of virtual spins is used (which we previously applied for d = 4, 8). Selective rotations can be realized, for example, by means of pulses of an RF magnetic field for systems of quadrupole nuclei or laser pulses for atoms and ions in traps.

  5. Gallery of Datacubes Obtained with the Livermore Imaging Fourier Transform Spectrometer

    SciTech Connect

    Wurtz, R; Wishnow, E H; Blais-Ouellette, S; Cook, K H; Holden, B P; Carr, D J; Stubbs, C W

    2002-09-12

    We have acquired spatial-spectral datacubes of astronomical objects using the Livermore visible-band imaging Fourier transform spectrometer at Apache Point Observatory. Each raw datacube contains hundreds of thousands of spectral interferograms. We present in-progress demonstrations of these observations.

  6. Refined Fourier-transform method of analysis of full two-dimensional digitized interferograms

    NASA Astrophysics Data System (ADS)

    Lovrić, Davorin; Vučić, Zlatko; Gladić, Jadranko; Demoli, Nazif; Mitrović, Slobodan; Milas, Mirko

    2003-03-01

    A refined Fourier-transform method of analysis of interference patterns is presented. The refinements include a method of automatic background subtraction and a way of treating the problem of heterodyning. The method proves particularly useful for analysis of long sequences of interferograms.

  7. High Speed Countercurrent Chromatography/Fourier Transform Infrared (HSCCC/FT-IR) Spectrometry

    NASA Astrophysics Data System (ADS)

    Romanach, Rodolfo J.; de Haseth, James A.

    1985-12-01

    High Speed Countercurrent Chromatography/Fourier transform infrared (HSCCC/FT-IR) spectrometry is present-ed. High solute-to-solvent ratios can be obtained in separations performed using HSCCC. At these high solute concentrations it is possible to obtain spectra of solutes without solvent elimination, even in the presence of polar solvents, such as water and methanol.

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

    PubMed

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

    2009-10-12

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

  9. Alpha-rooting method of color image enhancement by discrete quaternion Fourier transform

    NASA Astrophysics Data System (ADS)

    Grigoryan, Artyom M.; Agaian, Sos S.

    2014-02-01

    This paper presents a novel method for color image enhancement based on the discrete quaternion Fourier transform. We choose the quaternion Fourier transform, because it well-suited for color image processing applications, it processes all 3 color components (R,G,B) simultaneously, it capture the inherent correlation between the components, it does not generate color artifacts or blending , finally it does not need an additional color restoration process. Also we introduce a new CEME measure to evaluate the quality of the enhanced color images. Preliminary results show that the α-rooting based on the quaternion Fourier transform enhancement method out-performs other enhancement methods such as the Fourier transform based α-rooting algorithm and the Multi scale Retinex. On top, the new method not only provides true color fidelity for poor quality images but also averages the color components to gray value for balancing colors. It can be used to enhance edge information and sharp features in images, as well as for enhancing even low contrast images. The proposed algorithms are simple to apply and design, which makes them very practical in image enhancement.

  10. An Introduction to Fast Fourier Transforms through the Study of Oscillating Reactions.

    ERIC Educational Resources Information Center

    Eastman, M. P.; And Others

    1986-01-01

    Discusses an experiment designed to introduce students to the basic principles of the fast Fourier transform and Fourier smoothing through transformation of time-dependent optical absorption data from an oscillating reaction. Uses the Belousov-Zhabotinskii reaction. Describes the experimental setup and data analysis techniques.

  11. Teaching Stable Two-Mirror Resonators through the Fractional Fourier Transform

    ERIC Educational Resources Information Center

    Moreno, Ignacio; Garcia-Martinez, Pascuala; Ferreira, Carlos

    2010-01-01

    We analyse two-mirror resonators in terms of their fractional Fourier transform (FRFT) properties. We use the basic ABCD ray transfer matrix method to show how the resonator can be regarded as the cascade of two propagation-lens-propagation FRFT systems. Then, we present a connection between the geometric properties of the resonator (the g…

  12. A Graphical Presentation to Teach the Concept of the Fourier Transform

    ERIC Educational Resources Information Center

    Besalu, E.

    2006-01-01

    A study was conducted to visualize the reason why the Fourier transform technique is useful to detect the originating frequencies of a complicated superposition of waves. The findings reveal that students respond well when instructors adapt pictorial presentation to show how the time-domain function is transformed into the frequency domain.

  13. Postdispersion system for astronomical observations with Fourier transform spectrometers in the thermal infrared

    NASA Technical Reports Server (NTRS)

    Wiedermann, Guenter; Jennings, D. E.; Hanel, R. H.; Kunde, V. G.; Moseley, S. H.

    1989-01-01

    A postdispersion system for astronomical observations with Fourier transform spectrometers in the thermal infrared has been developed which improves the sensitivity of radiation noise limited observations by reducing the spectral range incident on the detector. Special attention is given to the first-generation blocked impurity band detector. Planetary, solar, and stellar observations are reported.

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

    ERIC Educational Resources Information Center

    Perkins, W. D.

    1986-01-01

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

  15. Simultaneous visualization of spatial and chromatic aberrations by two-dimensional Fourier transform spectral interferometry

    NASA Astrophysics Data System (ADS)

    Amir, W.; Planchon, T. A.; Durfee, C. G.; Squier, J. A.; Gabolde, P.; Trebino, R.; Müller, M.

    2006-10-01

    We demonstrate the use of a simple tool to simultaneously visualize and characterize chromatic and spherical aberrations that are present in multiphoton microscopy. Using two-dimensional Fourier transform spectral interferometry, we measured these aberrations, deducing in a single shot spatiotemporal effects in high-numerical-aperture objectives.

  16. Complete characterization of a spatiotemporal pulse shaper with two-dimensional Fourier transform spectral interferometry

    NASA Astrophysics Data System (ADS)

    Amir, W.; Planchon, T. A.; Durfee, C. G.; Squier, J. A.

    2007-04-01

    Spatiotemporal pulse shaping is characterized with two-dimensional Fourier transform spectral interferometry. A deformable-mirror-based bidimensional pulse shaper is used to create simple spatiotemporal structures on a femtosecond pulse, structures that are directly calculated from the measured spatiospectral phases and intensities.

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

    SciTech Connect

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

    2010-06-01

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

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

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

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

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

  20. 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 ...

  1. Reduction and coding of synthetic aperture radar data with Fourier transforms

    NASA Technical Reports Server (NTRS)

    Tilley, David G.

    1995-01-01

    Recently, aboard the Space Radar Laboratory (SRL), the two roles of Fourier Transforms for ocean image synthesis and surface wave analysis have been implemented with a dedicated radar processor to significantly reduce Synthetic Aperture Radar (SAR) ocean data before transmission to the ground. The object was to archive the SAR image spectrum, rather than the SAR image itself, to reduce data volume and capture the essential descriptors of the surface wave field. SAR signal data are usually sampled and coded in the time domain for transmission to the ground where Fourier Transforms are applied both to individual radar pulses and to long sequences of radar pulses to form two-dimensional images. High resolution images of the ocean often contain no striking features and subtle image modulations by wind generated surface waves are only apparent when large ocean regions are studied, with Fourier transforms, to reveal periodic patterns created by wind stress over the surface wave field. Major ocean currents and atmospheric instability in coastal environments are apparent as large scale modulations of SAR imagery. This paper explores the possibility of computing complex Fourier spectrum codes representing SAR images, transmitting the coded spectra to Earth for data archives and creating scenes of surface wave signatures and air-sea interactions via inverse Fourier transformations with ground station processors.

  2. Transfer of Calibration for barley quality from dispersive intrument to fourier transform near-infrared instrument

    Technology Transfer Automated Retrieval System (TEKTRAN)

    This study deals with transferring the near-infrared (NIR) calibration models for quality assessment of barley between two instruments with different resolutions and number of data points, a Fourier transform instrument (master) and a dispersive instrument (slave). A file of spectra from 206 ground ...

  3. The Kinetics of Mo(Co)6 Substitution Monitored by Fourier Transform Infrared Spectrophotometry.

    ERIC Educational Resources Information Center

    Suslick, Kenneth S.; And Others

    1987-01-01

    Describes a physical chemistry experiment that uses Fourier transform (FTIR) spectrometers and microcomputers as a way of introducing students to the spectral storage and manipulation techniques associated with digitized data. It can be used to illustrate FTIR spectroscopy, simple kinetics, inorganic mechanisms, and Beer's Law. (TW)

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

    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...

  5. A new Fourier transform based CBIR scheme for mammographic mass classification: a preliminary invariance assessment

    NASA Astrophysics Data System (ADS)

    Gundreddy, Rohith Reddy; Tan, Maxine; Qui, Yuchen; Zheng, Bin

    2015-03-01

    The purpose of this study is to develop and test a new content-based image retrieval (CBIR) scheme that enables to achieve higher reproducibility when it is implemented in an interactive computer-aided diagnosis (CAD) system without significantly reducing lesion classification performance. This is a new Fourier transform based CBIR algorithm that determines image similarity of two regions of interest (ROI) based on the difference of average regional image pixel value distribution in two Fourier transform mapped images under comparison. A reference image database involving 227 ROIs depicting the verified soft-tissue breast lesions was used. For each testing ROI, the queried lesion center was systematically shifted from 10 to 50 pixels to simulate inter-user variation of querying suspicious lesion center when using an interactive CAD system. The lesion classification performance and reproducibility as the queried lesion center shift were assessed and compared among the three CBIR schemes based on Fourier transform, mutual information and Pearson correlation. Each CBIR scheme retrieved 10 most similar reference ROIs and computed a likelihood score of the queried ROI depicting a malignant lesion. The experimental results shown that three CBIR schemes yielded very comparable lesion classification performance as measured by the areas under ROC curves with the p-value greater than 0.498. However, the CBIR scheme using Fourier transform yielded the highest invariance to both queried lesion center shift and lesion size change. This study demonstrated the feasibility of improving robustness of the interactive CAD systems by adding a new Fourier transform based image feature to CBIR schemes.

  6. Fourier transform infrared spectroscopy study of ligand photodissociation and migration in inducible nitric oxide synthase

    PubMed Central

    Horn, Michael; Nienhaus, Karin; Nienhaus, Gerd Ulrich

    2014-01-01

    Inducible nitric oxide synthase (iNOS) is a homodimeric heme enzyme that catalyzes the formation of nitric oxide (NO) from dioxygen and L-arginine (L-Arg) in a two-step process. The produced NO can either diffuse out of the heme pocket into the surroundings or it can rebind to the heme iron and inhibit enzyme action. Here we have employed Fourier transform infrared (FTIR) photolysis difference spectroscopy at cryogenic temperatures, using the carbon monoxide (CO) and NO stretching bands as local probes of the active site of iNOS. Characteristic changes were observed in the spectra of the heme-bound ligands upon binding of the cofactors. Unlike photolyzed CO, which becomes trapped in well-defined orientations, as indicated by sharp photoproduct bands, photoproduct bands of NO photodissociated from the ferric heme iron were not visible, indicating that NO does not reside in the protein interior in a well-defined location or orientation. This may be favorable for NO release from the enzyme during catalysis because it reduces self-inhibition. Moreover, we used temperature derivative spectroscopy (TDS) with FTIR monitoring to explore the dynamics of NO and carbon monoxide (CO) inside iNOS after photodissociation at cryogenic temperatures. Only a single kinetic photoproduct state was revealed, but no secondary docking sites as in hemoglobins. Interestingly, we observed that intense illumination of six-coordinate ferrous iNOS oxy-NO ruptures the bond between the heme iron and the proximal thiolate to yield five-coordinate ferric iNOS oxy-NO, demonstrating the strong trans effect of the heme-bound NO. PMID:25653844

  7. Fourier-Transform Raman and Fourier-Transform Infrared Spectroscopy (An Investigation of Five Higher Plant Cell Walls and Their Components).

    PubMed Central

    Sene, CFB.; McCann, M. C.; Wilson, R. H.; Grinter, R.

    1994-01-01

    Infrared and Raman spectra of sequentially extracted primary cell walls and their pectic polymers were obtained from five angiosperm plants. Fourier-transform Raman spectrometry was shown to be a powerful tool for the investigation of primary cell-wall architecture at a molecular level, providing complementary information to that obtained by Fourier-transform infrared microspectroscopy. The use of an extraction procedure using imidazole instead of cyclohexane trans-1,2-N,N,N[prime],N[prime]-diaminotetraacetate allows the extension of the infrared spectral window for data interpretation from 1300 to 800 cm-1, to 2000 to 800 cm-1, and allows us to obtain Raman spectra from extracted cell-wall material. Wall constituents such as pectins, proteins, aromatic phenolics, cellulose, and hemicellulose have characteristic spectral features that can be used to identify and/or fingerprint these polymers without, in most cases, the need for any physical separation. The Gramineae (rice [Oryza sativa], polypogon [Polypogon fugax steud], and sweet corn [Zea mays]) are spectroscopically very different from the nongraminaceous monocotyledon (onion [Allium cepa]) and the dicotyledon (carrot [Daucus carota]); this reflects differences in chemical composition and cross-linking of the walls. The possibility of a taxonomic classification of plant cell walls based on infrared and Raman spectroscopies and the use of spectral fingerprinting for authentication and detection of adulteration of products rich in cell-wall materials are discussed. PMID:12232436

  8. Reduction of plyatomic ion interferences in indictively coupled plasma mass spectrometry with cryogenic desolvation

    SciTech Connect

    Alves, L.C.

    1993-09-01

    A desolvation scheme for introducing aqueous and organic samples into an argon inductively coupled plasma is described; the aerosol generated by nebulizer is heated (+140 C) and cooled ({minus}80 C) repeatedly, and the dried aerosol is then injected into the mass spectrometer. Polyatomic ions are greatly suppressed. This scheme was validated with analysis of seawater and urine reference samples. Finally, the removal of organic solvents by cryogenic desolvation was studied.

  9. Ion Acceleration by Laser Plasma Interaction from Cryogenic Micro Jets - Oral Presentation

    SciTech Connect

    Propp, Adrienne

    2015-08-25

    Processes that occur in extreme conditions, such as in the center of stars and large planets, can be simulated in the laboratory using facilities such as SLAC National Accelerator Laboratory and the Jupiter Laser Facility (JLF) at Lawrence Livermore National Laboratory (LLNL). These facilities allow scientists to investigate the properties of matter by observing their interactions with high power lasers. Ion acceleration from laser plasma interaction is gaining greater attention today due to its widespread potential applications, including proton beam cancer therapy and fast ignition for energy production. Typically, ion acceleration is achieved by focusing a high power laser on thin foil targets through a mechanism called Target Normal Sheath Acceleration. Based on research and recent experiments, we hypothesized that a pure liquid cryogenic jet would be an ideal target for this type of interaction, capable of producing the highest proton energies possible with today’s laser technologies. Furthermore, it would provide a continuous, pure target, unlike metal foils which are consumed in the interaction and easily contaminated. In an effort to test this hypothesis and investigate new, potentially more efficient mechanisms of ion acceleration, we used the 527 nm split beam, frequency-doubled TITAN laser at JLF. Data from the cryogenic jets was limited due to the flow of current up the jet into the nozzle during the interaction, heating the jet and damaging the orifice. However, we acheived a pure proton beam with an indiciation of a monoenergetic feature. Furthermore, data from gold and carbon wires showed surprising and interesting results. Preliminary analysis of data from two ion emission diagnostics, Thomson parabola spectrometers (TPs) and radio chromic films (RCFs), suggests that shockwave acceleration occurred rather than target normal sheath acceleration, the standard mechanism of ion acceleration. Upon completion of the experiment at TITAN, I researched the

  10. Fourier Transform Mass Spectrometry and Nuclear Magnetic Resonance Analysis for the Rapid and Accurate Characterization of Hexacosanoylceramide.

    PubMed

    Ross, Charles W; Simonsick, William J; Bogusky, Michael J; Celikay, Recep W; Guare, James P; Newton, Randall C

    2016-06-28

    Ceramides are a central unit of all sphingolipids which have been identified as sites of biological recognition on cellular membranes mediating cell growth and differentiation. Several glycosphingolipids have been isolated, displaying immunomodulatory and anti-tumor activities. These molecules have generated considerable interest as potential vaccine adjuvants in humans. Accurate analyses of these and related sphingosine analogues are important for the characterization of structure, biological function, and metabolism. We report the complementary use of direct laser desorption ionization (DLDI), sheath flow electrospray ionization (ESI) Fourier transform ion cyclotron resonance mass spectrometry (FTICR MS) and high-field nuclear magnetic resonance (NMR) analysis for the rapid, accurate identification of hexacosanoylceramide and starting materials. DLDI does not require stringent sample preparation and yields representative ions. Sheath-flow ESI yields ions of the product and byproducts and was significantly better than monospray ESI due to improved compound solubility. Negative ion sheath flow ESI provided data of starting materials and products all in one acquisition as hexacosanoic acid does not ionize efficiently when ceramides are present. NMR provided characterization of these lipid molecules complementing the results obtained from MS analyses. NMR data was able to differentiate straight chain versus branched chain alkyl groups not easily obtained from mass spectrometry.

  11. Fourier Transform Mass Spectrometry and Nuclear Magnetic Resonance Analysis for the Rapid and Accurate Characterization of Hexacosanoylceramide

    PubMed Central

    Ross, Charles W.; Simonsick, William J.; Bogusky, Michael J.; Celikay, Recep W.; Guare, James P.; Newton, Randall C.

    2016-01-01

    Ceramides are a central unit of all sphingolipids which have been identified as sites of biological recognition on cellular membranes mediating cell growth and differentiation. Several glycosphingolipids have been isolated, displaying immunomodulatory and anti-tumor activities. These molecules have generated considerable interest as potential vaccine adjuvants in humans. Accurate analyses of these and related sphingosine analogues are important for the characterization of structure, biological function, and metabolism. We report the complementary use of direct laser desorption ionization (DLDI), sheath flow electrospray ionization (ESI) Fourier transform ion cyclotron resonance mass spectrometry (FTICR MS) and high-field nuclear magnetic resonance (NMR) analysis for the rapid, accurate identification of hexacosanoylceramide and starting materials. DLDI does not require stringent sample preparation and yields representative ions. Sheath-flow ESI yields ions of the product and byproducts and was significantly better than monospray ESI due to improved compound solubility. Negative ion sheath flow ESI provided data of starting materials and products all in one acquisition as hexacosanoic acid does not ionize efficiently when ceramides are present. NMR provided characterization of these lipid molecules complementing the results obtained from MS analyses. NMR data was able to differentiate straight chain versus branched chain alkyl groups not easily obtained from mass spectrometry. PMID:27367671

  12. Ruthenium trisbipyridine as a candidate for gas-phase spectroscopic studies in a Fourier transform mass spectrometer

    DOE PAGES

    Scott, Jill R.; Ham, Jason E.; Durham, Bill; Tremblay, Paul L.

    2004-01-01

    Metal polypyridines are excellent candidates for gas-phase optical experiments where their intrinsic properties can be studied without complications due to the presence of solvent. The fluorescence lifetimes of [Ru(bpy) 3 ] 1+ trapped in an optical detection cell within a Fourier transform mass spectrometer were obtained using matrix-assisted laser desorption/ionization to generate the ions with either 2,5-dihydroxybenzoic acid (DHB) or sinapinic acid (SA) as matrix. All transients acquired, whether using DHB or SA for ion generation, were best described as approximately exponential decays. The rate constant for transients derived using DHB as matrix was 4×10 7 s −1 ,more » while the rate constant using SA was 1×10 7 s −1 . Some suggestions of multiple exponential decay were evident although limited by the quality of the signals. Photodissociation experiments revealed that [Ru(bpy) 3 ] 1+ generated using DHB can decompose to [Ru(bpy) 2 ] 1+ , whereas ions generated using SA showed no decomposition. Comparison of the mass spectra with the fluorescence lifetimes illustrates the promise of incorporating optical detection with trapped ion mass spectrometry techniques.« less

  13. Quantum information experiments with a micro-fabricated, cryogenic, surface-electrode ion trap

    NASA Astrophysics Data System (ADS)

    Wilson, A. C.; Brown, K. R.; Ospelkaus, C.; Colombe, Y.; Leibfried, D.; Wineland, D. J.

    2011-05-01

    Although the basic components of a quantum information processor using trapped ions have been demonstrated, scaling to large numbers of qubits and operations so that algorithms and simulations of practical importance can be implemented remains a major challenge. This is technically challenging because it requires significant improvements in the precision with which quantum states of ions are prepared, manipulated and measured. Solutions are multi-disciplinary - involving micro-fabrication, cryogenics, integrated photonic devices, as wells as materials and surface science. Here we report progress from experiments that address a range of these issues. We use a micro-fabricated, cryogenic, surface-electrode ion trap, with two closely-spaced independently controlled potential wells. In the first experiment with this new apparatus, we implement a scheme for coupling two ions trapped in separate wells, and demonstrate tunable energy exchange at approximately the single quantum level. A second experiment investigates errors in single qubit gates (rotations) with the use of randomized bench-marking. Although the basic components of a quantum information processor using trapped ions have been demonstrated, scaling to large numbers of qubits and operations so that algorithms and simulations of practical importance can be implemented remains a major challenge. This is technically challenging because it requires significant improvements in the precision with which quantum states of ions are prepared, manipulated and measured. Solutions are multi-disciplinary - involving micro-fabrication, cryogenics, integrated photonic devices, as wells as materials and surface science. Here we report progress from experiments that address a range of these issues. We use a micro-fabricated, cryogenic, surface-electrode ion trap, with two closely-spaced independently controlled potential wells. In the first experiment with this new apparatus, we implement a scheme for coupling two ions trapped

  14. Fourier-transform spectrophotometer for time-resolved emission measurements using a 100-point transient digitizer

    NASA Astrophysics Data System (ADS)

    Preses, Jack M.; Hall, Gregory E.; Muckerman, James T.; Sears, Trevor J.; Weston, Ralph E., Jr.; Guyot, Christian; Hanson, Jonathan C.; Flynn, George W.; Bernstein, Herbert J.

    1993-01-01

    An infrared time-resolved Fourier-transform emission spectrophotometer was constructed and its use demonstrated. The instrument is based on a commercial interferometer combined with a data acquisition system. Operation in a smooth scan mode and the use of a transient digitizer provides good time efficiency for data acquisition and reduces the need to maintain constant energy pulses for long periods of time. An entire 100-point time history of a single point of an interferogram is obtained from a single laser pulse and usable data can be obtained from 10 to 50 mirror scans. The experimental apparatus, data acquisition program, and data evaluation are reviewed. Time-resolved Fourier-transform spectroscopy is an efficient method of determining the dynamics of molecular reactions and relaxation.

  15. A faster method to reconstruct seismic data using anti-leakage Fourier transform

    NASA Astrophysics Data System (ADS)

    Jahanjooy, Saber; Nikrouz, Ramin; Mohammed, Nematullah

    2016-02-01

    Despite the simplicity of the anti-leakage Fourier transform (ALFT), and its ability to regularize pure non-uniform data sets and handle higher dimension seismic data, ALFT still remains less appealing because of its iterative algorithm and so its costly computation. During this study a set of parameters and techniques were studied to reduce needed computation and speed up ALFT. Having a good weighting function and cautiously selecting more Fourier coefficients at each iteration could improve the resolution of each iteration and subsequently enhance the converge speed of ALFT. Here a precomputed matrix by exponential term of Fourier transform is used to compute Fourier components at each iteration of the ALFT. This proposed matrix dramatically reduces the needed complex multiplication and speeds up the ALFT. By merging this process with a proper weighting function, the fast-ALFT will be quicker than the original ALFT, while it will have almost the same output.

  16. Seismology with a Fourier-transform spectrometer: applications to giant planets and stars.

    PubMed

    Maillard, J P

    1996-06-01

    A method to detect the acoustic oscillation spectrum of giant planets and stars exploits the multiplex properties of a Fourier-transform spectrometer (FTS). It is based on measurement of the small Doppler shift related to the oscillation of the atmosphere measured from all the lines in a portion of the planetary or the stellar spectrum directly from the interferogram. The resulting amplitude modulation of the output signal is recorded continuously over several consecutive nights at a fixed path difference selected from criteria of optimum efficiency. Hence the Fourier transform of this signal yields the pressure-mode spectrum of the object. Applications to Jupiter, Saturn, and Procyon, observed in this mode with the step-scan FTS installed in the Canada-France-Hawaii Telescope, are presented. Future projects are discussed.

  17. Suppression law of quantum states in a 3D photonic fast Fourier transform chip.

    PubMed

    Crespi, Andrea; Osellame, Roberto; Ramponi, Roberta; Bentivegna, Marco; Flamini, Fulvio; Spagnolo, Nicolò; Viggianiello, Niko; Innocenti, Luca; Mataloni, Paolo; Sciarrino, Fabio

    2016-02-04

    The identification of phenomena able to pinpoint quantum interference is attracting large interest. Indeed, a generalization of the Hong-Ou-Mandel effect valid for any number of photons and optical modes would represent an important leap ahead both from a fundamental perspective and for practical applications, such as certification of photonic quantum devices, whose computational speedup is expected to depend critically on multi-particle interference. Quantum distinctive features have been predicted for many particles injected into multimode interferometers implementing the Fourier transform over the optical modes. Here we develop a scalable approach for the implementation of the fast Fourier transform algorithm using three-dimensional photonic integrated interferometers, fabricated via femtosecond laser writing technique. We observe the suppression law for a large number of output states with four- and eight-mode optical circuits: the experimental results demonstrate genuine quantum interference between the injected photons, thus offering a powerful tool for diagnostic of photonic platforms.

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

    NASA Astrophysics Data System (ADS)

    Park, G. Barratt; Field, Robert W.

    2016-05-01

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

  19. MightySat II.1 Fourier-transform hyperspectral imager payload performance

    NASA Astrophysics Data System (ADS)

    Otten, Leonard J.; Sellar, R. Glenn; Rafert, J. Bruce

    1995-12-01

    Using a new microsat called MightySat II as a platform, Kestrel Corporation is designing and building the first Fourier transform hyperspectral imager (FTHSI) to be operated from a spacecraft. This payload will also be the first to fly on the Phillips Laboratory MightySat II spacecraft series, a new, innovative approach, to affordable space testing of high risk, high payoff technologies. Performance enhancements offered by the Fourier transform approach have shown it to be one of the more promising spaceborne hyperspectral concepts. Simulations of the payload's performance have shown that the instrument is capable of separating a wide range of subtle spectral differences. Variations in the return from the Georges Bank and shoals are discernible and various types of coastal grasses (sea oats and spartina) can be isolated against a sand background.

  20. Suppression law of quantum states in a 3D photonic fast Fourier transform chip

    PubMed Central

    Crespi, Andrea; Osellame, Roberto; Ramponi, Roberta; Bentivegna, Marco; Flamini, Fulvio; Spagnolo, Nicolò; Viggianiello, Niko; Innocenti, Luca; Mataloni, Paolo; Sciarrino, Fabio

    2016-01-01

    The identification of phenomena able to pinpoint quantum interference is attracting large interest. Indeed, a generalization of the Hong–Ou–Mandel effect valid for any number of photons and optical modes would represent an important leap ahead both from a fundamental perspective and for practical applications, such as certification of photonic quantum devices, whose computational speedup is expected to depend critically on multi-particle interference. Quantum distinctive features have been predicted for many particles injected into multimode interferometers implementing the Fourier transform over the optical modes. Here we develop a scalable approach for the implementation of the fast Fourier transform algorithm using three-dimensional photonic integrated interferometers, fabricated via femtosecond laser writing technique. We observe the suppression law for a large number of output states with four- and eight-mode optical circuits: the experimental results demonstrate genuine quantum interference between the injected photons, thus offering a powerful tool for diagnostic of photonic platforms. PMID:26843135