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Sample records for level chemical analysis

  1. Chemical analysis of simulated high level waste glasses to support stage III sulfate solubility modeling

    SciTech Connect

    Fox, K. M.

    2016-03-17

    The U.S. Department of Energy (DOE), Office of Environmental Management (EM) is sponsoring an international, collaborative project to develop a fundamental model for sulfate solubility in nuclear waste glass. The solubility of sulfate has a significant impact on the achievable waste loading for nuclear waste forms within the DOE complex. These wastes can contain relatively high concentrations of sulfate, which has low solubility in borosilicate glass. This is a significant issue for low-activity waste (LAW) glass and is projected to have a major impact on the Hanford Tank Waste Treatment and Immobilization Plant (WTP). Sulfate solubility has also been a limiting factor for recent high level waste (HLW) sludge processed at the Savannah River Site (SRS) Defense Waste Processing Facility (DWPF). The low solubility of sulfate in glass, along with melter and off-gas corrosion constraints, dictate that the waste be blended with lower sulfate concentration waste sources or washed to remove sulfate prior to vitrification. The development of enhanced borosilicate glass compositions with improved sulfate solubility will allow for higher waste loadings and accelerate mission completion.The objective of the current scope being pursued by SHU is to mature the sulfate solubility model to the point where it can be used to guide glass composition development for DWPF and WTP, allowing for enhanced waste loadings and waste throughput at these facilities. A series of targeted glass compositions was selected to resolve data gaps in the model and is identified as Stage III. SHU fabricated these glasses and sent samples to SRNL for chemical composition analysis. SHU will use the resulting data to enhance the sulfate solubility model and resolve any deficiencies. In this report, SRNL provides chemical analyses for the Stage III, simulated HLW glasses fabricated by SHU in support of the sulfate solubility model development.

  2. CHEMICAL ANALYSIS OF SIMULATED HIGH LEVEL WASTE GLASSES TO SUPPORT SULFATE SOLUBILITY MODELING

    SciTech Connect

    Fox, K.; Marra, J.

    2014-08-14

    The U.S. Department of Energy (DOE), Office of Environmental Management (EM) is sponsoring an international, collaborative project to develop a fundamental model for sulfate solubility in nuclear waste glass. The solubility of sulfate has a significant impact on the achievable waste loading for nuclear waste forms both within the DOE complex and to some extent at U.K. sites. The development of enhanced borosilicate glass compositions with improved sulfate solubility will allow for higher waste loadings and accelerated cleanup missions. Much of the previous work on improving sulfate retention in waste glasses has been done on an empirical basis, making it difficult to apply the findings to future waste compositions despite the large number of glass systems studied. A more fundamental, rather than empirical, model of sulfate solubility in glass, under development at Sheffield Hallam University (SHU), could provide a solution to the issues of sulfate solubility. The model uses the normalized cation field strength index as a function of glass composition to predict sulfate capacity, and has shown early success for some glass systems. The objective of the current scope is to mature the sulfate solubility model to the point where it can be used to guide glass composition development for DOE waste vitrification efforts, allowing for enhanced waste loadings and waste throughput. A series of targeted glass compositions was selected to resolve data gaps in the current model. SHU fabricated these glasses and sent samples to the Savannah River National Laboratory (SRNL) for chemical composition analysis. SHU will use the resulting data to enhance the sulfate solubility model and resolve any deficiencies. In this report, SRNL provides chemical analyses for simulated waste glasses fabricated SHU in support of sulfate solubility model development. A review of the measured compositions revealed that there are issues with the B{sub 2}O{sub 3} and Fe{sub 2}O{sub 3} concentrations

  3. Elevated Ozone Levels in Denmark: Analysis Employing Trajectory and Chemical Transport Modelling

    NASA Astrophysics Data System (ADS)

    Mahura, A.; Gross, A.; Petrova, I.

    2009-09-01

    In our study, among 9 Danish measurement sites, 3 sites having long-term ozone measurement (with a time resolution of 1 hour and starting in early 1990s) records were selected - Ulborg (DK31; 56.28°N, 8.43°E) and Frederiksborg (DK32; 55.97°N, 12.33°E) and Lille Valby (DK41; 55.69°N, 12.13°E) located on Jutland Peninsula and Zealand Island of Denmark, respectively. After pre-screening of the time series (covering almost 15 year period and including almost 543 thousand valid observations), the measurements with high ozone level (using threshold as 150 µg/m3) were selected accounting in total for 508 cases for these 3 locations. Among these, 42 (for DK41) and 59 (for DK31 and DK32) cases showed very high ozone concentrations (i.e. above 180 µg/m3). For all these cases, at first, the trajectory modelling approach was applied in order to estimate atmospheric transport pathway of air mass arrival at the measurement sites and potential source regions from where the elevated ozone level can be associated. In our study the Hybrid Single Particle Lagrangian Integrated Trajectory Model (HYSPLIT) model using REANALYSIS meteorological dataset (global, 1948-present) was run to calculate a set of backward trajectories (in total 508, with duration of 5 day backward in time and arriving at altitude of 100 m) and divide into groups with respect to potential source regions and dominating atmospheric transport pathways using cluster analysis technique. Several relatively long-term episodes with continuous elevated ozone were identified in the analyzed time series; in particular, for DK31 - 7 episodes (having longest duration and observed in Jun 1996 and Jun 2000), DK32 - 5 (Jul 1992 and Jun 2000), and DK41 - 4 (Jul 1992 and Jun 2000). For selected episodes the off-line Eulerian Chemistry-Aerosol-Cloud (CAC) model was run over the European domain. As meteorological driver, the High Resolution Limited Area Model (HIRLAM) generated output with 3D meteorological fields was used

  4. Doctoral Level Chemical Engineering Economics.

    ERIC Educational Resources Information Center

    Culberson, Oran L.

    1979-01-01

    Described is a doctorate level elective course in chemical engineering economics offered at the University of Tennessee. Students, working in pairs as a project team, must apply their knowledge of basic economics to the solution of a research question or problem. (BT)

  5. Chemical and Thermal Analysis

    NASA Technical Reports Server (NTRS)

    Bulluck, J. W.; Rushing, R. A.; Thornton, C. P.

    1996-01-01

    Work has included significant research in several areas aimed at further clarification of the aging and chemical failure mechanism of thermoplastics (PVDF or Tefzel) for pipes. Among the areas investigated were the crystallinity changes associated with both the Coflon and Tefzel after various simulated environmental exposures using X-Ray diffraction analysis. We have found that significant changes in polymer crystallinity levels occur as a function of the exposures. These crystallinity changes may have important consequences on the fracture, fatigue, tensile, and chemical resistance of the materials. We have also noted changes in the molecular weight distribution of the Coflon material using a dual detector Gel Permeation Analysis. Again these changes may result in variation in the mechanical and chemical properties in the material. We conducted numerous analytical studies with methods including X-Ray Diffraction, Gel Permeation Chromatography, Fourier Transform Infrared Spectroscopy, Thermogravimetric Analysis, and Differential Scanning Calorimetry. We investigated a number of aged samples of both Tefzel and Coflon that were forwarded from MERL. Pressurized tests were performed in a modified Fluid G, which we will call G2. In this case the ethylene diamine concentration was increased to 3 percent in methanol. Coflon pipe sections and powdered Coflon were exposed in pressure cells at 1700 psi at three separate test temperatures, 70 C, 110 C, and 130 C. The primary purpose of the pressure tests in Fluid G2 was to further elucidate the aging mechanism of PVDF degradation.

  6. Investigating chlorophyll and nitrogen levels of mangroves at Al-Khor, Qatar: an integrated chemical analysis and remote sensing approach.

    PubMed

    Al-Naimi, Noora; Al-Ghouti, Mohammad A; Balakrishnan, Perumal

    2016-05-01

    Mangroves are unique ecosystems that dominate tropical and subtropical coastlines around the world. They provide shelter and nursery to wide variety of species such as fish and birds. Around 73 species of mangroves were recognized around the world. In Qatar, there is only one mangrove species Avicennia marina that is predominant along the northeastern coast. Assessing the health of these valuable ecosystems is vital for protection, management, and conservation of those resources. In this study, an integrated approach of chemical and remote sensing analysis was implemented to investigate the current status of the mangrove trees in Al-Khor, Qatar. Fifteen different A. marina trees from different locations in the mangrove forest were examined for their chlorophyll and nitrogen content levels. Soil analysis was also conducted to understand the effect of moisture on nitrogen availability. Results shows that currently, mangroves are in a good status in terms of nitrogen availability and chlorophyll levels which are related and both are key factors for photosynthesis. Remote sensing techniques were used for chlorophyll prediction. The results showed that these methods have the potential to be used for chlorophyll prediction and estimation.

  7. Chemical and Thermal Analysis

    NASA Technical Reports Server (NTRS)

    Bulluck, J. W.; Rushing, R. A.

    1997-01-01

    Work during the past three years has included significant research in several areas aimed at further clarification of the aging and chemical failure mechanism of thermoplastics (PVDF or Tefzel) for pipes. Among the areas investigated were the crystallinity changes associated with both the Coflon and Tefzel after various simulated environmental exposures using X-Ray diffraction analysis. We have found that significant changes in polymer crystallinity levels occur as a function of the exposures. These crystallinity changes may have important consequences on the fracture, fatigue, tensile, and chemical resistance of the materials. We have also noted changes in the molecular weight distribution and the increased crosslinking of the Coflon material using Gel Permeation Chromatographic Analysis. Again these changes may result in variations in the mechanical and chemical properties in the material. We conducted numerous analytical studies with methods including X-ray Diffraction, Gel Permeation Chromatography, Fourier Transform Infrared Spectroscopy, and Differential Scanning Calorimetry. We investigated a plethora of aged samples of both Tefzel and Coflon that were forwarded from MERL. Pressurized tests were performed on powdered PVDF in a modified Fluid A, which we will call A-2. In this case the ethylene diamine concentration was increased to 3 percent in methanol. Coflon pipe sections and powdered Coflon were exposed in pressure cells at 1700 psi at three separate test temperatures.

  8. Chemical exchange program analysis.

    SciTech Connect

    Waffelaert, Pascale

    2007-09-01

    As part of its EMS, Sandia performs an annual environmental aspects/impacts analysis. The purpose of this analysis is to identify the environmental aspects associated with Sandia's activities, products, and services and the potential environmental impacts associated with those aspects. Division and environmental programs established objectives and targets based on the environmental aspects associated with their operations. In 2007 the most significant aspect identified was Hazardous Materials (Use and Storage). The objective for Hazardous Materials (Use and Storage) was to improve chemical handling, storage, and on-site movement of hazardous materials. One of the targets supporting this objective was to develop an effective chemical exchange program, making a business case for it in FY07, and fully implementing a comprehensive chemical exchange program in FY08. A Chemical Exchange Program (CEP) team was formed to implement this target. The team consists of representatives from the Chemical Information System (CIS), Pollution Prevention (P2), the HWMF, Procurement and the Environmental Management System (EMS). The CEP Team performed benchmarking and conducted a life-cycle analysis of the current management of chemicals at SNL/NM and compared it to Chemical Exchange alternatives. Those alternatives are as follows: (1) Revive the 'Virtual' Chemical Exchange Program; (2) Re-implement a 'Physical' Chemical Exchange Program using a Chemical Information System; and (3) Transition to a Chemical Management Services System. The analysis and benchmarking study shows that the present management of chemicals at SNL/NM is significantly disjointed and a life-cycle or 'Cradle-to-Grave' approach to chemical management is needed. This approach must consider the purchasing and maintenance costs as well as the cost of ultimate disposal of the chemicals and materials. A chemical exchange is needed as a mechanism to re-apply chemicals on site. This will not only reduce the quantity of

  9. Multivariate Quantitative Chemical Analysis

    NASA Technical Reports Server (NTRS)

    Kinchen, David G.; Capezza, Mary

    1995-01-01

    Technique of multivariate quantitative chemical analysis devised for use in determining relative proportions of two components mixed and sprayed together onto object to form thermally insulating foam. Potentially adaptable to other materials, especially in process-monitoring applications in which necessary to know and control critical properties of products via quantitative chemical analyses of products. In addition to chemical composition, also used to determine such physical properties as densities and strengths.

  10. Atomic-level structural and chemical analysis of Cr-doped Bi2Se3 thin films

    NASA Astrophysics Data System (ADS)

    Ghasemi, A.; Kepaptsoglou, D.; Collins-McIntyre, L. J.; Ramasse, Q.; Hesjedal, T.; Lazarov, V. K.

    2016-05-01

    We present a study of the structure and chemical composition of the Cr-doped 3D topological insulator Bi2Se3. Single-crystalline thin films were grown by molecular beam epitaxy on Al2O3 (0001), and their structural and chemical properties determined on an atomic level by aberration-corrected scanning transmission electron microscopy and electron energy loss spectroscopy. A regular quintuple layer stacking of the Bi2Se3 film is found, with the exception of the first several atomic layers in the initial growth. The spectroscopy data gives direct evidence that Cr is preferentially substituting for Bi in the Bi2Se3 host. We also show that Cr has a tendency to segregate at internal grain boundaries of the Bi2Se3 film.

  11. Chemical process hazards analysis

    SciTech Connect

    1996-02-01

    The Office of Worker Health and Safety (EH-5) under the Assistant Secretary for the Environment, Safety and Health of the US Department (DOE) has published two handbooks for use by DOE contractors managing facilities and processes covered by the Occupational Safety and Health Administration (OSHA) Rule for Process Safety Management of Highly Hazardous Chemicals (29 CFR 1910.119), herein referred to as the PSM Rule. The PSM Rule contains an integrated set of chemical process safety management elements designed to prevent chemical releases that can lead to catastrophic fires, explosions, or toxic exposures. The purpose of the two handbooks, ``Process Safety Management for Highly Hazardous Chemicals`` and ``Chemical Process Hazards Analysis,`` is to facilitate implementation of the provisions of the PSM Rule within the DOE. The purpose of this handbook ``Chemical Process Hazards Analysis,`` is to facilitate, within the DOE, the performance of chemical process hazards analyses (PrHAs) as required under the PSM Rule. It provides basic information for the performance of PrHAs, and should not be considered a complete resource on PrHA methods. Likewise, to determine if a facility is covered by the PSM rule, the reader should refer to the handbook, ``Process Safety Management for Highly Hazardous Chemicals`` (DOE- HDBK-1101-96). Promulgation of the PSM Rule has heightened the awareness of chemical safety management issues within the DOE. This handbook is intended for use by DOE facilities and processes covered by the PSM rule to facilitate contractor implementation of the PrHA element of the PSM Rule. However, contractors whose facilities and processes not covered by the PSM Rule may also use this handbook as a basis for conducting process hazards analyses as part of their good management practices. This handbook explains the minimum requirements for PrHAs outlined in the PSM Rule. Nowhere have requirements been added beyond what is specifically required by the rule.

  12. Detection of effects caused by very low levels of contaminants in riverine sediments through a combination of chemical analysis, in vitro bioassays, and farmed fish as sentinel.

    PubMed

    Quesada-García, Alba; Valdehita, Ana; del Olmo, Iván; Gómez, M José; Navas, José M

    2015-05-01

    Aquatic organisms are often exposed to mixtures of low levels of pollutants whose presence and effects can pass easily unnoticed if only traditional monitoring strategies are employed. The main aim of this work was to assess the presence and effects of trace levels of pollutants in a scarcely affected area through the combination of chemical and biological approaches. Sediments were collected along a river with little anthropogenic pressure and assayed for cytochrome P450 (Cyp1a)-dependent ethoxyresorufin-O-deethylase (EROD) activity with the rainbow trout gonadal cell line RTG-2. Chemical analyses were performed in these sediments using two-dimensional gas chromatography-time-of-flight mass spectrometry. Sediment samples induced EROD activity, and chemical analyses evidenced the presence of a wide variety of contaminants in the range of nanograms per gram of dry weight. Correlation analysis between EROD induction and chemical analyses data showed an r value of 0.840 (p < 0.05). In addition, fish from a fish farm located downstream of the sampling points exhibited high hepatic EROD levels as well as an induced expression of cyp1a and cyp3a. In conclusion, only an appropriate combination of biological and chemical techniques allowed the detection of the presence of trace levels of contaminants in a theoretically nonaffected river.

  13. Chemical and Thermal Analysis

    NASA Technical Reports Server (NTRS)

    Bulluck, J. W.; Rushing, R. A.

    1994-01-01

    Thermal decomposition activation energies have been determined using two methods of Thermogravimetric Analysis (TGA), with good correlation being obtained between the two techniques. Initial heating curves indicated a two-component system for Coflon (i.e. polymer plus placticizer) but a single component system for Tefzel. Two widely differing activation energies were for Coflon supported this view, 15 kcl/mol being associated with plasticizer, and 40 kcal/mol with polymer degradation. With Tefzel, values were 40-45 kcal/mol, the former perhaps being associated with a low molecular weight fraction. Appropriate acceleration factors have been determined. Thermomechanical Analysis (TMA) has shown considerable dimensional change during temperature cycles. For unaged pipe sections heating to 100 C and then holding the temperature resulted in a stable thickness increase of 2%, whereas the Coflon thickness decreased continuously, reaching -4% in 2.7 weeks. Previously strained tensile bars of Tefzel expanded on cooling during TMA. SEM performed on H2S-aged Coflon samples showed significant changes in both physical and chemical nature. The first may have resulted from explosive decompression after part of the aging process. Chemically extensive dehydrofluorination was indicated, and sulfur was present as a result of the aging. These observations indicate that chemical attack of PVDF can occur in some circumstances.

  14. Chemical and Thermal Analysis

    NASA Technical Reports Server (NTRS)

    Bulluck, J. W.; Rushing, R. A.

    1995-01-01

    During the past six months we have conducted significant research in several domains in order to clarify and understanding the aging and chemical failure mechanism of thermoplastics (PVDF or Tefzel) for pipes. We organized numerous analytical studies with methods including Fourier Transform Infrared Spectroscopy, Dynamic Mechanical Analysis, Differential Scanning Calorimetry, and Stress Relaxation experiments. In addition we have reanalyzed previous thermogravimetric data concerning the rate of deplasticization of Coflon pipe. We investigated a number of aged samples of both Tefzel and Coflon that were forwarded from MERL. We conducted stress relaxation experiments of Coflon pipe at several temperatures and determined an activation energy. We also examined the dynamic mechanical response PVDF during deplasticization and during methanol plasticization. We performed numerous DSC analyses to research the changing crystalline morphology. We have noted significant changes in crystallinity upon aging for both PVDF and Tefzel. Little variation in elemental composition was noted for many of the aged Coflon and Tefzel samples tested.

  15. Chemical Sensing in Process Analysis.

    ERIC Educational Resources Information Center

    Hirschfeld, T.; And Others

    1984-01-01

    Discusses: (1) rationale for chemical sensors in process analysis; (2) existing types of process chemical sensors; (3) sensor limitations, considering lessons of chemometrics; (4) trends in process control sensors; and (5) future prospects. (JN)

  16. An improved method of chemical analysis for low levels of nitrogen in forest streams or in rainwater.

    Treesearch

    Elly E. Holcombe; Duane G. Moore; Richard L. Fredriksen

    1986-01-01

    A modification of the macro-Kjeldahl method that provides increased sensitivity was developed for determining very low levels of nitrogen in forest streams and in rain-water. The method is suitable as a routine laboratory procedure. Analytical range of the method is 0.02 to 1.5 mg/L with high recovery and excellent precision and ac-curacy. The range can be increased to...

  17. Analysis of chemical warfare agents III. Use of bis-nucleophiles in the trace level determination of phosgene and perfluoroisobutylene.

    PubMed

    Muir, Bob; Cooper, David B; Carrick, Wendy A; Timperley, Christopher M; Slater, Ben J; Quick, Suzanne

    2005-12-09

    The reactivity of phosgene and perfluoroisobutylene (PFIB) towards 1,2-bis-nucleophiles was exploited to allow determination of these gases in air samples. 2-Aminothiophenol (ATP), 3,4-dimercaptotoluene (DMT) and 2-hydroxymethylpiperidine (HMP) were evaluated as bis-nucleophiles capable of forming thermally-stable derivatives with phosgene and PFIB when loaded with triethylamine onto Tenax TA. Experimental design was used to optimise thermal desorption conditions. Detection limits in the low ngm(-3) range were observed for the five derivatives investigated. This work represents the most sensitive analytical method for trace level quantitation of phosgene and PFIB published to date.

  18. A natural analogue for high-level waste in tuff: Chemical analysis and modeling of the Valles site

    SciTech Connect

    Stockman, H.W.; Krumhansl, J.L.; Ho, C.K.; Kovach, L.; McConnell, V.S.

    1995-03-01

    The contact between an obsidian flow and a steep-walled tuff canyon was examined as an analogue for a high-level waste repository. The analogue site is located in the Valles Caldera in New Mexico, where a massive obsidian flow filled a paleocanyon in the Battleship Rock Tuff. The obsidian flow provided a heat source, analogous to waste panels or an igneous intrusion in a repository, and caused evaporation and migration of water. The tuff and obsidian samples were analyzed for major and trace elements and mineralogy by INAA, XRF, x-ray diffraction, and scanning electron microscopy and electron microprobe. Samples were also analyzed for D/H and {sup 39}Ar/{sup 40}Ar isotopic composition. Overall, the effects of the heating event seem to have been slight and limited to the tuff nearest the contact. There is some evidence of devitrification and migration of volatiles in the tuff within 10 m of the contact, but variations in major and trace element chemistry are small and difficult to distinguish from the natural (pre-heating) variability of the rocks.

  19. Disentangling Detoxification: Gene Expression Analysis of Feeding Mountain Pine Beetle Illuminates Molecular-Level Host Chemical Defense Detoxification Mechanisms

    PubMed Central

    Robert, Jeanne A.; Pitt, Caitlin; Bonnett, Tiffany R.; Yuen, Macaire M. S.; Keeling, Christopher I.; Bohlmann, Jörg; Huber, Dezene P. W.

    2013-01-01

    The mountain pine beetle, Dendroctonus ponderosae, is a native species of bark beetle (Coleoptera: Curculionidae) that caused unprecedented damage to the pine forests of British Columbia and other parts of western North America and is currently expanding its range into the boreal forests of central and eastern Canada and the USA. We conducted a large-scale gene expression analysis (RNA-seq) of mountain pine beetle male and female adults either starved or fed in male-female pairs for 24 hours on lodgepole pine host tree tissues. Our aim was to uncover transcripts involved in coniferophagous mountain pine beetle detoxification systems during early host colonization. Transcripts of members from several gene families significantly increased in insects fed on host tissue including: cytochromes P450, glucosyl transferases and glutathione S-transferases, esterases, and one ABC transporter. Other significantly increasing transcripts with potential roles in detoxification of host defenses included alcohol dehydrogenases and a group of unexpected transcripts whose products may play an, as yet, undiscovered role in host colonization by mountain pine beetle. PMID:24223726

  20. Disentangling detoxification: gene expression analysis of feeding mountain pine beetle illuminates molecular-level host chemical defense detoxification mechanisms.

    PubMed

    Robert, Jeanne A; Pitt, Caitlin; Bonnett, Tiffany R; Yuen, Macaire M S; Keeling, Christopher I; Bohlmann, Jörg; Huber, Dezene P W

    2013-01-01

    The mountain pine beetle, Dendroctonus ponderosae, is a native species of bark beetle (Coleoptera: Curculionidae) that caused unprecedented damage to the pine forests of British Columbia and other parts of western North America and is currently expanding its range into the boreal forests of central and eastern Canada and the USA. We conducted a large-scale gene expression analysis (RNA-seq) of mountain pine beetle male and female adults either starved or fed in male-female pairs for 24 hours on lodgepole pine host tree tissues. Our aim was to uncover transcripts involved in coniferophagous mountain pine beetle detoxification systems during early host colonization. Transcripts of members from several gene families significantly increased in insects fed on host tissue including: cytochromes P450, glucosyl transferases and glutathione S-transferases, esterases, and one ABC transporter. Other significantly increasing transcripts with potential roles in detoxification of host defenses included alcohol dehydrogenases and a group of unexpected transcripts whose products may play an, as yet, undiscovered role in host colonization by mountain pine beetle.

  1. Spectroscopic chemical analysis methods and apparatus

    NASA Technical Reports Server (NTRS)

    Hug, William F. (Inventor); Reid, Ray D. (Inventor)

    2010-01-01

    Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. Chemical analysis instruments employed in some embodiments include capillary and gel plane electrophoresis, capillary electrochromatography, high performance liquid chromatography, flow cytometry, flow cells for liquids and aerosols, and surface detection instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted simultaneously with native fluorescence spectroscopy to provide high levels of sensitivity and specificity in the same instrument.

  2. Spectroscopic chemical analysis methods and apparatus

    NASA Technical Reports Server (NTRS)

    Hug, William F. (Inventor); Reid, Ray D. (Inventor)

    2009-01-01

    Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. Chemical analysis instruments employed in some embodiments include capillary and gel plane electrophoresis, capillary electrochromatography, high performance liquid chromatography, flow cytometry, flow cells for liquids and aerosols, and surface detection instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted simultaneously with native fluorescence spectroscopy to provide high levels of sensitivity and specificity in the same instrument.

  3. Direct atomic-level observation and chemical analysis of ZnSe synthesized by in situ high-throughput reactive fiber drawing.

    PubMed

    Hou, Chong; Jia, Xiaoting; Wei, Lei; Stolyarov, Alexander M; Shapira, Ofer; Joannopoulos, John D; Fink, Yoel

    2013-03-13

    We demonstrate a high-throughput method for synthesizing zinc selenide (ZnSe) in situ during fiber drawing. Central to this method is a thermally activated chemical reaction occurring across multiple interfaces between alternately layered elemental zinc- (Zn-) and selenium- (Se-) rich films embedded in a preform and drawn into meters of fiber at a temperature well below the melting temperature of either Zn or ZnSe. By depositing 50 nm thick layers of Zn interleaved between 1 μm thick Se layers, a controlled breakup of the Zn sheet is achieved, thereby enabling a complete and controlled chemical reaction. The thermodynamics and kinetics of this synthesis process are studied using thermogravimetric analysis and differential scanning calorimetry, and the in-fiber compound is analyzed by a multiplicity of materials characterization tools, including transmission electron microscopy, Raman microscopy, energy-dispersive X-ray spectroscopy, and X-ray diffraction, all resulting in unambiguous identification of ZnSe as the compound produced from the reactive fiber draw. Furthermore, we characterize the in-fiber ZnSe/Se97S3 heterojunction to demonstrate the prospect of ZnSe-based fiber optoelectronic devices. The ability to synthesize new compounds during fiber drawing at nanometer scale precision and to characterize them at the atomic-level extends the architecture and materials selection compatible with multimaterial fiber drawing, thus paving the way toward more complex and sophisticated functionality.

  4. Level crossing analysis of chemically induced dynamic nuclear polarization: Towards a common description of liquid-state and solid-state cases.

    PubMed

    Sosnovsky, Denis V; Jeschke, Gunnar; Matysik, Jörg; Vieth, Hans-Martin; Ivanov, Konstantin L

    2016-04-14

    Chemically Induced Dynamic Nuclear Polarization (CIDNP) is an efficient method of creating non-equilibrium polarization of nuclear spins by using chemical reactions, which have radical pairs as intermediates. The CIDNP effect originates from (i) electron spin-selective recombination of radical pairs and (ii) the dependence of the inter-system crossing rate in radical pairs on the state of magnetic nuclei. The CIDNP effect can be investigated by using Nuclear Magnetic Resonance (NMR) methods. The gain from CIDNP is then two-fold: it allows one to obtain considerable amplification of NMR signals; in addition, it provides a very useful tool for investigating elusive radicals and radical pairs. While the mechanisms of the CIDNP effect in liquids are well established and understood, detailed analysis of solid-state CIDNP mechanisms still remains challenging; likewise a common theoretical frame for the description of CIDNP in both solids and liquids is missing. Difficulties in understanding the spin dynamics that lead to the CIDNP effect in the solid-state case are caused by the anisotropy of spin interactions, which increase the complexity of spin evolution. In this work, we propose to analyze CIDNP in terms of level crossing phenomena, namely, to attribute features in the CIDNP magnetic field dependence to Level Crossings (LCs) and Level Anti-Crossings (LACs) in a radical pair. This approach allows one to describe liquid-state CIDNP; the same holds for the solid-state case where anisotropic interactions play a significant role in CIDNP formation. In solids, features arise predominantly from LACs, since in most cases anisotropic couplings result in perturbations, which turn LCs into LACs. We have interpreted the CIDNP mechanisms in terms of the LC/LAC concept. This consideration allows one to find analytical expressions for a wide magnetic field range, where several different mechanisms are operative; furthermore, the LAC description gives a way to determine CIDNP sign

  5. Chemical substructure analysis in toxicology

    SciTech Connect

    Beauchamp, R.O. Jr.

    1990-12-31

    A preliminary examination of chemical-substructure analysis (CSA) demonstrates the effective use of the Chemical Abstracts compound connectivity file in conjunction with the bibliographic file for relating chemical structures to biological activity. The importance of considering the role of metabolic intermediates under a variety of conditions is illustrated, suggesting structures that should be examined that may exhibit potential activity. This CSA technique, which utilizes existing large files accessible with online personal computers, is recommended for use as another tool in examining chemicals in drugs. 2 refs., 4 figs.

  6. Chemical state analysis of trace-level alkali metals sorbed in micaceous oxide by total reflection X-ray photoelectron spectroscopy

    NASA Astrophysics Data System (ADS)

    Baba, Y.; Shimoyama, I.; Hirao, N.

    2016-10-01

    In order to determine the chemical states of radioactive cesium (137Cs or 134Cs) sorbed in clay minerals, chemical states of cesium as well as the other alkali metals (sodium and rubidium) sorbed in micaceous oxides have been investigated by X-ray photoelectron spectroscopy (XPS). Since the number of atoms in radioactive cesium is extremely small, we specially focused on chemical states of trace-level alkali metals. For this purpose, we have measured XPS under X-ray total reflection (TR) condition. For cesium, it was shown that ultra-trace amount of cesium down to about 100 pg cm-2 can be detected by TR-XPS. This amount corresponds to about 200 Bq of 137Cs (t1/2 = 30.2 y). It was demonstrated that ultra-trace amount of cesium corresponding to radioactive cesium level can be measured by TR-XPS. As to the chemical states, it was found that core-level binding energy in TR-XPS for trace-level cesium shifted to lower-energy side compared with that for thicker layer. A reverse tendency is observed in sodium. Based on charge transfer within a simple point-charge model, it is concluded that chemical bond between alkali metal and micaceous oxide for ultra-thin layer is more polarized that for thick layer.

  7. Spectroscopic Chemical Analysis Methods and Apparatus

    NASA Technical Reports Server (NTRS)

    Hug, William F. (Inventor); Reid, Ray D. (Inventor); Bhartia, Rohit (Inventor); Lane, Arthur L. (Inventor)

    2017-01-01

    Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted along with photoluminescence spectroscopy (i.e. fluorescence and/or phosphorescence spectroscopy) to provide high levels of sensitivity and specificity in the same instrument.

  8. Pervaporation in chemical analysis.

    PubMed

    Sae-Khow, Ornthida; Mitra, Somenath

    2010-04-16

    Unlike thermal processes such as distillation, pervaporation relies on the relative rates of solute permeation through a membrane and is a combination of evaporation and gas diffusion. The analytical pervaporation systems consist of a membrane module suitable for liquid sample introduction and a vacuum (or a sweeping gas) on the permeate side. It has been used in a wide range of applications including the analysis of various organic and inorganic compounds, and sample concentration. It has been directly interfaced with gas chromatography, spectrophotometry, capillary electrophoresis, electrochemical detectors, liquid chromatography, and mass spectrometry. A wide range of liquids, slurries, and solids samples has been analyzed using these techniques. This review highlights the basic principles of the pervaporation and the state of its current development as applied to analytical chemistry.

  9. Analysis of baseline gene expression levels from toxicogenomics study control animals to identify sources of variation and predict responses to chemicals

    EPA Science Inventory

    The use of gene expression profiling to predict chemical mode of action would be enhanced by better characterization of variance due to individual, environmental, and technical factors. Meta-analysis of microarray data from untreated or vehicle-treated animals within the control ...

  10. Analysis of baseline gene expression levels from toxicogenomics study control animals to identify sources of variation and predict responses to chemicals

    EPA Science Inventory

    The use of gene expression profiling to predict chemical mode of action would be enhanced by better characterization of variance due to individual, environmental, and technical factors. Meta-analysis of microarray data from untreated or vehicle-treated animals within the control ...

  11. Application of positive ion chemical ionisation and tandem mass spectrometry combined with gas chromatography to the trace level analysis of ethyl carbamate in bread.

    PubMed

    Hamlet, Colin G; Jayaratne, Sanal M; Morrison, Carol

    2005-01-01

    A rapid, sensitive and selective method has been developed and validated for the analysis of the contaminant ethyl carbamate (EC) in bread products at the part-per-billion level. The new procedure uses positive ion chemical ionisation (PICI) and tandem mass spectrometry (MS/MS), combined with gas chromatography (GC), on a 'bench-top' triple-quadrupole mass spectrometer. Ammonia was the PICI reagent gas of choice because of its ability to produce abundant [M+H]+ and [M+NH4]+ ions from EC and deuterium-labelled EC (LEC) used as an internal standard. For identification and quantification, selected reaction monitoring (SRM) was used to follow the precursor-to-product ion transitions of m/z 107 --> 90, m/z 107 --> 62 and m/z 90 --> 62 for EC, as well as m/z 112 --> 63 for the LEC internal standard. The limits of detection and quantification were 0.6 and 1.2 microg kg(-1), respectively, and the recovery of the method was 101 +/- 10% at 10 microg kg(-1) and 98 +/- 5% at 100 microg kg(-1). The precision of the method, established under conditions of intermediate reproducibility, did not exceed a relative standard deviation of 7%. The quantitative performance of the new GC/PICI-SRM procedure compared favourably with that of a reference method based on GC/MS and selected ion monitoring (correlation coefficient, r = 0.997). However, the new method had the advantages of reduced sample preparation time, improved sensitivity and unambiguous identification of EC at all concentrations. Application of the new method to the analysis of 50 UK breads showed that levels of EC ranged from 0.6 to 2.3 microg kg(-1) in retail products and from 3.1 to 12.2 microg kg(-1) for breads prepared using domestic breadmaking machines (dry weight basis). Toasting bread in a domestic toaster led to increases of between two- and three-fold in mean EC concentrations. Copyright (c) 2005 John Wiley & Sons, Ltd.

  12. Thyroid-stimulating hormone levels in newborns and early life exposure to endocrine-disrupting chemicals: analysis of three European mother-child cohorts.

    PubMed

    de Cock, Marijke; de Boer, Michiel R; Govarts, Eva; Iszatt, Nina; Palkovicova, Lubica; Lamoree, Marja H; Schoeters, Greet; Eggesbø, Merete; Trnovec, Tomas; Legler, Juliette; van de Bor, Margot

    2017-09-01

    BackgroundVarious studies have reported interactions between thyroid hormones and early life chemical exposure. Our objective was to analyze the associations between markers of endocrine-disrupting chemical exposure and thyroid function in newborns, determined through heel prick blood spots.MethodsThree European mother-child cohorts (FLEHSI-Belgium, HUMIS-Norway, and the PCB cohort-Slovakia. Total n=1,784) were pooled for the purpose of this study. Data on thyroid-stimulating hormone (TSH) were obtained from national neonatal screening registries, and samples of cord plasma and/or breast milk were collected to determine exposure to various chemicals. Multiple regression models were composed with exposure and cohort as fixed factors, and adjustments were made for a priori defined covariates.ResultsMedian TSH concentrations were 1, 1.10, and 2.76 mU/l for the Belgian, Norwegian, and Slovak cohorts, respectively. For polychlorinated biphenyl (PCB)-153 and dichlorodiphenyldichloroethylene (p,p'-DDE), children in the third exposure quartile had a 12-15% lower TSH at birth. Results remained unchanged after additional adjustment for birth weight and gestational weight gain. No effect on TSH was observed for the other compounds.ConclusionEarly life exposure to PCB-153 and p,p'-DDE impacts newborn TSH levels. Higher exposure levels were associated with 12-15% lower TSH levels.

  13. Chemically Induced Surface Evolutions with Level Sets

    SciTech Connect

    2006-11-17

    ChISELS is used for the theoretical modeling of detailed surface chemistry and consomitant surface evolutions occurring during microsystem fabrication processes conducted at low pressures. Examples include physical vapor deposition (PVD), low pressure chemical vapor deposition (PECVD), and plasma etching. Evolving interfaces are represented using the level-set method and the evolution equations time integrated using a Semi-Lagrangian approach. A Ballistic transport model is employed to solve for the fluxes incident on each of the surface elements. Surface chemistry leading to etching or deposition is computed by either coupling to Surface Chemkin (a commercially available code) or by providing user defined subroutines. The computational meshes used are quad-trees (2-D) and oct-trees (3-D), constructed such that grid refinement is localized to regions near the surface interfaces. As the interface evolves, the mesh is dynamically reconstructed as needed for the grid to remain fine only around the interface. For parallel computation, a domain decomposition scheme with dynamic load balancing is used to distribute the computational work across processors.

  14. Mapping students' ideas about chemical reactions at different educational levels

    NASA Astrophysics Data System (ADS)

    Yan, Fan

    Understanding chemical reactions is crucial in learning chemistry at all educational levels. Nevertheless, research in science education has revealed that many students struggle to understand chemical processes. Improving teaching and learning about chemical reactions demands that we develop a clearer understanding of student reasoning in this area and of how this reasoning evolves with training in the discipline. Thus, we have carried out a qualitative study using semi-structured interviews as the main data collection tool to explore students reasoning about reaction mechanism and causality. The participants of this study included students at different levels of training in chemistry: general chemistry students (n=22), organic chemistry students (n=16), first year graduate students (n=13) and Ph.D. candidates (n=14). We identified major conceptual modes along critical dimensions of analysis, and illustrated common ways of reasoning using typical cases. Main findings indicate that although significant progress is observed in student reasoning in some areas, major conceptual difficulties seem to persist even at the more advanced educational levels. In addition, our findings suggest that students struggle to integrate important concepts when thinking about mechanism and causality in chemical reactions. The results of our study are relevant to chemistry educators interested in learning progressions, assessment, and conceptual development.

  15. Spectroscopic chemical analysis methods and apparatus

    NASA Technical Reports Server (NTRS)

    Hug, William F. (Inventor); Reid, Ray D. (Inventor); Bhartia, Rohit (Inventor)

    2013-01-01

    Spectroscopic chemical analysis methods and apparatus are disclosed which employ deep ultraviolet (e.g. in the 200 nm to 300 nm spectral range) electron beam pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor light emitting devices, and hollow cathode metal ion lasers to perform non-contact, non-invasive detection of unknown chemical analytes. These deep ultraviolet sources enable dramatic size, weight and power consumption reductions of chemical analysis instruments. Chemical analysis instruments employed in some embodiments include capillary and gel plane electrophoresis, capillary electrochromatography, high performance liquid chromatography, flow cytometry, flow cells for liquids and aerosols, and surface detection instruments. In some embodiments, Raman spectroscopic detection methods and apparatus use ultra-narrow-band angle tuning filters, acousto-optic tuning filters, and temperature tuned filters to enable ultra-miniature analyzers for chemical identification. In some embodiments Raman analysis is conducted along with photoluminescence spectroscopy (i.e. fluorescence and/or phosphorescence spectroscopy) to provide high levels of sensitivity and specificity in the same instrument.

  16. 33 CFR 159.65 - Chemical level indicator.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 33 Navigation and Navigable Waters 2 2012-07-01 2012-07-01 false Chemical level indicator. 159.65...) POLLUTION MARINE SANITATION DEVICES Design, Construction, and Testing § 159.65 Chemical level indicator. The... any chemical that is necessary for its effective operation. (b) A means of indicating when...

  17. 33 CFR 159.65 - Chemical level indicator.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 33 Navigation and Navigable Waters 2 2014-07-01 2014-07-01 false Chemical level indicator. 159.65...) POLLUTION MARINE SANITATION DEVICES Design, Construction, and Testing § 159.65 Chemical level indicator. The... any chemical that is necessary for its effective operation. (b) A means of indicating when...

  18. 33 CFR 159.65 - Chemical level indicator.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 33 Navigation and Navigable Waters 2 2011-07-01 2011-07-01 false Chemical level indicator. 159.65...) POLLUTION MARINE SANITATION DEVICES Design, Construction, and Testing § 159.65 Chemical level indicator. The... any chemical that is necessary for its effective operation. (b) A means of indicating when...

  19. 33 CFR 159.65 - Chemical level indicator.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 33 Navigation and Navigable Waters 2 2013-07-01 2013-07-01 false Chemical level indicator. 159.65...) POLLUTION MARINE SANITATION DEVICES Design, Construction, and Testing § 159.65 Chemical level indicator. The... any chemical that is necessary for its effective operation. (b) A means of indicating when...

  20. Gas phase chemical detection with an integrated chemical analysis system

    SciTech Connect

    CASALNUOVO,STEPHEN A.; FRYE-MASON,GREGORY CHARLES; KOTTENSTETTE,RICHARD; HELLER,EDWIN J.; MATZKE,CAROLYN M.; LEWIS,PATRICK R.; MANGINELL,RONALD P.; BACA,ALBERT G.; HIETALA,VINCENT M.

    2000-04-12

    Microfabrication technology has been applied to the development of a miniature, multi-channel gas phase chemical laboratory that provides fast response, small size, and enhanced versatility and chemical discrimination. Each analysis channel includes a sample preconcentrator followed by a gas chromatographic separator and a chemically selective surface acoustic wave detector array to achieve high sensitivity and selectivity. The performance of the components, individually and collectively, is described.

  1. Derived no-effect levels (DNELs) under the European chemicals regulation REACH--an analysis of long-term inhalation worker-DNELs presented by industry.

    PubMed

    Schenk, Linda; Deng, Uriell; Johanson, Gunnar

    2015-05-01

    The European REACH regulation places responsibility for providing safety information, including derived no-effect levels (DNELs), on chemicals and chemical products on 'industry', i.e. manufacturers and importers. We compared long-term inhalation worker-DNELs (wDNELs) presented by industry with the corresponding Swedish occupational exposure limits (OELs), and for a subset, with wDNELs derived by us. Our wDNELs were derived using toxicological evaluations published by the Swedish Criteria Group and our interpretation of the REACH Guidance. On average, industry's wDNELs were the same as the Swedish OELs (median of wDNEL-OEL ratios: 0.98, n = 235). However, the variation was huge, the extremes being up to 450 times higher, and up to 230 times lower than the corresponding OEL. Nearly one-fifth of the wDNELs were ≥2 times higher and one-third ≥2 times lower than the OEL. No time trend was seen in the wDNEL/OEL ratios, suggesting that older OELs were not systematically higher than the more recent ones. Industry's wDNELs varied widely and were generally higher (median 4.2 times, up to 435 times higher, down to 13 times lower, n = 23) also compared to our wDNELs. Only five industry wDNELs were equal to or lower than ours. The choices of key studies, dose descriptors, and assessment factors all seemed to contribute to the discrepancies. We conclude that although the REACH guidance is detailed, many choices that will influence the wDNEL lack firm instructions. A major problem is that little advice is given on when and how to depart from default assessment factors. © The Author 2014. Published by Oxford University Press on behalf of the British Occupational Hygiene Society.

  2. Aerosols in the CALIOPE air quality modelling system: validation and analysis of PM levels, optical depths and chemical composition over Europe

    NASA Astrophysics Data System (ADS)

    Basart, S.; Pay, M. T.; Jorba, O.; Pérez, C.; Jiménez-Guerrero, P.; Schulz, M.; Baldasano, J. M.

    2011-07-01

    The CALIOPE high-resolution air quality modelling system is developed and applied to Europe (12 km × 12 km, 1 h). The modelled daily to seasonal aerosol variability over Europe in 2004 have been evaluated and analysed. The aerosols are estimated from two models, CMAQv4.5 (AERO4) and BSC-DREAM8b. CMAQv4.5 calculates biogenic, anthropogenic and sea salt aerosol and BSC-DREAM8b provides the natural mineral dust contribution from North African deserts. For the evaluation, we use daily PM10/PM2.5 and chemical composition data from 54 stations of the EMEP/CREATE network and coarse and fine aerosol optical depth (AOD) data from 35 stations of the AERONET sun photometer network. The model achieves daily PM10 and PM2.5 correlations of 0.57 and 0.47, respectively, and total, coarse and fine AOD correlations of 0.51, 0.63, and 0.53, respectively. The higher correlations of the PM10 and the coarse mode AOD are largely due to the accurate representation of the African dust influence in the forecasting system. Overall PM and AOD levels are underestimated. The evaluation of the chemical composition highlights underestimations of the modelled fine fractions particularly for carbonaceous matter (EC and OC) and secondary inorganic aerosols (SIA; i.e. nitrates, sulphates and ammonium). The scores of the bulk parameters are significantly improved after applying a simple model bias correction based on the chemical composition observations. SIA are dominant in the fine fractions representing up to 80 % of the aerosol budget in latitudes beyond 40° N. The highest aerosol concentrations are found over the industrialized and populated areas of the Po Valley and the Benelux regions. High values in southern Europe are linked to the transport of coarse particles from the Sahara desert which contributes up to 40 % of the total aerosol mass. Close to the surface, maxima dust seasonal concentrations (>30 μg m-3) are found between spring and early autumn. We estimate that desert dust causes

  3. The use of modelling to predict levels of estrogens in a river catchment: how does modelled data compare with chemical analysis and in vitro yeast assay results?

    PubMed

    Balaam, Jan L; Grover, Darren; Johnson, Andrew C; Jürgens, Monika; Readman, James; Smith, Andy J; White, Stefan; Williams, Richard; Zhou, John L

    2010-09-15

    Effluent discharges at Rodbourne sewage treatment works (STWs) were assessed using chemical and in vitro biological analysis as well as modelling predictions. Results showed that Rodbourne STW discharged less estrone (E1) than expected, but similar 17beta-estradiol (E2) and 17alpha-ethinyl estradiol (EE2) to those predicted by a widely cited effluent prediction model. The Exposure Analysis Modelling System (EXAMS) model was set up using measured effluent concentrations as its starting point to predict estrogen concentrations along a 10 km length of the receiving water of the River Ray. The model adequately simulated estrogen concentrations along the river when compared to July 2007 measured data. The model predicted combined estrogen equivalents in reasonable agreement with estrogenicity as measured by passive sampler (POCIS) extracts using the yeast estrogen screen. Using gauged mean flow values for 2007 the model indicated that the most important determinand for estrogen exposure in the Ray was not season, but proximity to the Rodbourne effluent. Thus, fish in the first 3 km downstream of Rodbourne were typically exposed to two or even three times more estrogens than those living 7-10 km further downstream. The modelling indicated that, assuming the effluent estrogen concentrations measured in February 2008 were typical, throughout the year the whole length of the Ray downstream of Rodbourne would be estrogenic, i.e. exceeding the 1 ng/L E2 equivalent threshold for endocrine disruption. Crown Copyright 2010. Published by Elsevier B.V. All rights reserved.

  4. 33 CFR 159.65 - Chemical level indicator.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 33 Navigation and Navigable Waters 2 2010-07-01 2010-07-01 false Chemical level indicator. 159.65 Section 159.65 Navigation and Navigable Waters COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) POLLUTION MARINE SANITATION DEVICES Design, Construction, and Testing § 159.65 Chemical level indicator....

  5. Gas Phase Chemical Detection with an Integrated Chemical Analysis System

    SciTech Connect

    Baca, Albert G.; Casalnuovo, Stephen A.; Frye-Mason, Gregory C.; Heller, Edwin J.; Hietala, Susan L.; Hietala, Vincent M.; Kottenstette, Richard J.; Lewis, Patrick R.; Manginell, Ronald P.; Matzke, Carloyn M.; Reno, John L.; Sasaki, Darryl Y.; Schubert, W. Kent

    1999-07-08

    Microfabrication technology has been applied to the development of a miniature, multi-channel gas phase chemical laboratory that provides fast response, small size, and enhanced versatility and chemical discrimination. Each analysis channel includes a sample concentrator followed by a gas chromatographic separator and a chemically selective surface acoustic wave detector array to achieve high sensitivity and selectivity. The performance of the components, individually and collectively, is described. The design and performance of novel micromachined acoustic wave devices, with the potential for improved chemical sensitivity, are also described.

  6. Microorganisms in inorganic chemical analysis.

    PubMed

    Godlewska-Zyłkiewicz, Beata

    2006-01-01

    There are innumerable strains of microbes (bacteria, yeast and fungi) that degrade or transform chemicals and compounds into simpler, safer or less toxic substances. These bioprocesses have been used for centuries in the treatment of municipal wastes, in wine, cheese and bread making, and in bioleaching and metal recovery processes. Recent literature shows that microorganisms can be also used as effective sorbents for solid phase extraction procedures. This review reveals that fundamental nonanalytical studies on the parameters and conditions of biosorption processes and on metal-biomass interactions often result in efficient analytical procedures and biotechnological applications. Some selected examples illustrate the latest developments in the biosorption of metals by microbial biomass, which have opened the door to the application of microorganisms to analyte preconcentration, matrix separation and speciation analysis.

  7. Chemical Analysis Of Beryllium Shells

    SciTech Connect

    Gunther, J; Cook, R

    2005-11-17

    There is a need to understand the level of high-Z impurities in Beryllium shells prepared by sputter coating. The Ignition Point Design Requirements state the following: ''Except for allowed ingredients, as listed in the ablator composition entries, the ablator material in all layers shall contain sufficiently low impurity levels that the sum over all impurities of atom fraction*Z{sup 2} shall be less than or equal to 0.2''. This is a tight specification that requires careful materials analysis. Early in the first quarter of FY06, we undertook a study of Be shell impurities via ICP-MS{sup 2} and determined that the impurity levels in the sputtered shells are very close to the specification.

  8. Quantum Chemical Strain Analysis For Mechanochemical Processes.

    PubMed

    Stauch, Tim; Dreuw, Andreas

    2017-03-24

    The use of mechanical force to initiate a chemical reaction is an efficient alternative to the conventional sources of activation energy, i.e., heat, light, and electricity. Applications of mechanochemistry in academic and industrial laboratories are diverse, ranging from chemical syntheses in ball mills and ultrasound baths to direct activation of covalent bonds using an atomic force microscope. The vectorial nature of force is advantageous because specific covalent bonds can be preconditioned for rupture by selective stretching. However, the influence of mechanical force on single molecules is still not understood at a fundamental level, which limits the applicability of mechanochemistry. As a result, many chemists still resort to rules of thumb when it comes to conducting mechanochemical syntheses. In this Account, we show that comprehension of mechanochemistry at the molecular level can be tremendously advanced by quantum chemistry, in particular by using quantum chemical force analysis tools. One such tool is the JEDI (Judgement of Energy DIstribution) analysis, which provides a convenient approach to analyze the distribution of strain energy in a mechanically deformed molecule. Based on the harmonic approximation, the strain energy contribution is calculated for each bond length, bond angle and dihedral angle, thus providing a comprehensive picture of how force affects molecules. This Account examines the theoretical foundations of quantum chemical force analysis and provides a critical overview of the performance of the JEDI analysis in various mechanochemical applications. We explain in detail how this analysis tool is to be used to identify the "force-bearing scaffold" of a distorted molecule, which allows both the rationalization and the optimization of diverse mechanochemical processes. More precisely, we show that the inclusion of every bond, bending and torsion of a molecule allows a particularly insightful discussion of the distribution of mechanical

  9. Accident analysis of railway transportation of low-level radioactive and hazardous chemical wastes: Application of the /open quotes/Maximum Credible Accident/close quotes/ concept

    SciTech Connect

    Ricci, E.; McLean, R.B.

    1988-09-01

    The maximum credible accident (MCA) approach to accident analysis places an upper bound on the potential adverse effects of a proposed action by using conservative but simplifying assumptions. It is often used when data are lacking to support a more realistic scenario or when MCA calculations result in acceptable consequences. The MCA approach can also be combined with realistic scenarios to assess potential adverse effects. This report presents a guide for the preparation of transportation accident analyses based on the use of the MCA concept. Rail transportation of contaminated wastes is used as an example. The example is the analysis of the environmental impact of the potential derailment of a train transporting a large shipment of wastes. The shipment is assumed to be contaminated with polychlorinated biphenyls and low-level radioactivities of uranium and technetium. The train is assumed to plunge into a river used as a source of drinking water. The conclusions from the example accident analysis are based on the calculation of the number of foreseeable premature cancer deaths the might result as a consequence of this accident. These calculations are presented, and the reference material forming the basis for all assumptions and calculations is also provided.

  10. Analysis of Chemical Technology Division waste streams

    SciTech Connect

    Abraham, T.J.; Donaldson, T.L.; Walker, A.B.; Cummins, R.L.; Reeves, M.E.; Hylton, T.D.

    1990-07-01

    This document is a summary of the sources, quantities, and characteristics of the wastes generated by the Chemical Technology Division (CTD) of the Oak Ridge National Laboratory. The major contributors of hazardous, mixed, and radioactive wastes in the CTD as of the writing of this document were the Chemical Development Section, the Isotopes Section, and the Process Development Section. The objectives of this report are to identify the sources and the summarize the quantities and characteristics of hazardous, mixed, gaseous, and solid and liquid radioactive wastes that are generated by the Chemical Technology Division (CTD) of the Oak Ridge National Laboratory (ORNL). This study was performed in support of the CTD waste-reduction program -- the goals of which are to reduce both the volume and hazard level of the waste generated by the division. Prior to the initiation of any specific waste-reduction projects, an understanding of the overall waste-generation system of CTD must be developed. Therefore, the general approach taken in this study is that of an overall CTD waste-systems analysis, which is a detailed presentation of the generation points and general characteristics of each waste stream in CTD. The goal of this analysis is to identify the primary waste generators in the division and determine the most beneficial areas to initiate waste-reduction projects. 4 refs., 4 figs., 13 tabs.

  11. Potentially mutagenic impurities: analysis of structural classes and carcinogenic potencies of chemical intermediates in pharmaceutical syntheses supports alternative methods to the default TTC for calculating safe levels of impurities.

    PubMed

    Galloway, Sheila M; Vijayaraj Reddy, M; McGettigan, Katherine; Gealy, Robert; Bercu, Joel

    2013-08-01

    Potentially mutagenic impurities in new pharmaceuticals are controlled to levels with negligible risk, the TTC (threshold of toxicological concern, 1.5 μg/day for a lifetime). The TTC was based on the more potent rodent carcinogens, excluding the highly potent "cohort of concern" (COC; for mutagenic carcinogens these are N-nitroso, Aflatoxin-like, and azoxy structures). We compared molecules with DEREK "structural alerts" for mutagenicity used in drug syntheses with the mutagenic carcinogens in the Gold Carcinogenicity Potency Database. Data from 108 diverse synthetic routes from 13 companies confirm that many "alerting" or mutagenic chemicals are in structural classes with lower carcinogenic potency than those used to derive the TTC. Acceptable daily intakes can be established that are higher than the default TTC for many structural classes (e.g., mono-functional alkyl halides and certain aromatic amines). Examples of ADIs for lifetime and shorter-term exposure are given for chemicals of various potencies. The percentage of chemicals with DEREK alerts that proved mutagenic in the Ames test ranged from 36% to 83%, depending on structural class, demonstrating that such SAR analysis to "flag" potential mutagens is conservative. We also note that aromatic azoxy compounds need not be classed as COC, which was based on alkyl azoxy chemicals.

  12. Separating Mechanical and Chemical Contributions to Molecular-Level Friction

    SciTech Connect

    KIM,HYUN I.; HOUSTON,JACK E.

    2000-08-14

    The authors use force-probe microscopy to study the friction force and the adhesive interaction for molecular monolayer self-assembled on both Au probe tips and substrate surfaces. By systematically varying the chemical nature of the end groups on these monolayers the authors have, for the first time, delineated the mechanical and chemical origins of molecular-level friction. They use chemically inert {double_bond}CH{sub 3} groups on both interracial surfaces to establish the purely mechanical component of the friction and contrast the results with the findings for chemically active {double_bond}COOH end-groups. In addition, by using odd or even numbers of methylene groups in the alkyl backbones of the molecules they are able to determine the levels of inter-film and intra-film hydrogen bonding.

  13. Chemical digestion of low level nuclear solid waste material

    DOEpatents

    Cooley, Carl R.; Lerch, Ronald E.

    1976-01-01

    A chemical digestion for treatment of low level combustible nuclear solid waste material is provided and comprises reacting the solid waste material with concentrated sulfuric acid at a temperature within the range of 230.degree.-300.degree.C and simultaneously and/or thereafter contacting the reacting mixture with concentrated nitric acid or nitrogen dioxide. In a special embodiment spent ion exchange resins are converted by this chemical digestion to noncombustible gases and a low volume noncombustible residue.

  14. Stabilization of the Simplest Criegee Intermediate from the Reaction between Ozone and Ethylene: A High-Level Quantum Chemical and Kinetic Analysis of Ozonolysis.

    PubMed

    Nguyen, Thanh Lam; Lee, Hyunwoo; Matthews, Devin A; McCarthy, Michael C; Stanton, John F

    2015-06-04

    The fraction of the collisionally stabilized Criegee species CH2OO produced from the ozonolysis of ethylene is calculated using a two-dimensional (E, J)-grained master equation technique and semiclassical transition-state theory based on the potential energy surface obtained from high-accuracy quantum chemical calculations. Our calculated yield of 42 ± 6% for the stabilized CH2OO agrees well, within experimental error, with available (indirect) experimental results. Inclusion of angular momentum in the master equation is found to play an essential role in bringing the theoretical results into agreement with the experiment. Additionally, yields of HO and HO2 radical products are predicted to be 13 ± 6% and 17 ± 6%, respectively. In the kinetic simulation, the HO radical product is produced mostly from the stepwise decomposition mechanism of primary ozonide rather than from dissociation of hot CH2OO.

  15. Dealing with Uncertainty in Chemical Risk Analysis

    DTIC Science & Technology

    1988-12-01

    0 * (OF 41 C-DEALING WITH UNCERTAINTY IN - CHEMICAL RISK ANALYSIS THESIS David S. Clement Captain, USAF AFIT/GOR/MA/8CD-2 DT[C. ~ELECTEf 2 9 MAR 18...AFIT/GOR/MA/88D-2 DEALING WITH UNCERTAINTY IN CHEMICAL RISK ANALYSIS THESIS David S. Clement Captain, USAF AFIT/GOR/MA/88D-2 DTIC V ~ 27989 Approved...for public release; distribution unlimited S . AFIT/GOR/KA/88D-2 DEALING WITH UNCERTAINTY IN CHEMICAL RISK ANALYSIS THESIS Presented to the Faculty

  16. Chemical analysis of smoke of Indian cigarettes, bidis and other indigenous forms of smoking--levels of steam-volatile phenol, hydrogen cyanide and benzo(a)pyrene.

    PubMed

    Pakhale, S S; Jayant, K; Bhide, S V

    1990-01-01

    Levels of steam-volatile phenol, hydrogen cyanide and benzo(a)pyrene in various types of tobacco smoking products marketed in the country have been determined for the first time. Steam-volatile phenol levels in six popular brands of Indian cigarettes varied from 118 to 226 micrograms, and in six popular brands of bidis, from 129 to 273 micrograms. Cheroot and cigarillos yielded 400 micrograms and 333 micrograms steam-volatile phenol respectively. The hydrogen cyanide levels in the mainstream smoke of five popular brands of Indian cigarettes varied from 366 to 638 micrograms and in the mainstream smoke of four popular brands of bidis from 688 to 904 micrograms. Cheroot and cigarillos yielded 588 micrograms and 1119 micrograms hydrogen cyanide respectively. The values of benzo(a)pyrene content in Indian cigarettes varied from 85 to 114 ng and in bidis from 108 to 144 ng. Herbal bidi and cheroot had 1315 ng and 2519 ng benzo(a)pyrene respectively. Cigarettes were smoked as per international standard smoking conditions and the levels of noxious agent were found to be higher than in currently marketed western cigarettes. However, these levels in all the indigenous products including bidis cannot be directly compared with those of cigarettes as they were smoked under modified conditions.

  17. 40 CFR 761.253 - Chemical analysis.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Chemical analysis. 761.253 Section 761.253 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT... Sample Sites, Collecting Surface Samples, and Analyzing Standard PCB Wipe Samples § 761.253 Chemical...

  18. SALI chemical analysis of provided samples

    NASA Technical Reports Server (NTRS)

    Becker, Christopher H.

    1993-01-01

    SRI has completed the chemical analysis of all the samples supplied by NASA. The final batch of four samples consisted of: one inch diameter MgF2 mirror, control 1200-ID-FL3; one inch diameter neat resin, PMR-15, AO171-IV-55, half exposed and half unexposed; one inch diameter chromic acid anodized, EOIM-3 120-47 aluminum disc; and AO-exposed and unexposed samples of fullerene extract material in powdered form, pressed into In foil for analysis. Chemical analyses of the surfaces were performed by the surface analysis by laser ionization (SALI) method. The analyses emphasize surface contamination or general organic composition. SALI uses nonselective photoionization of sputtered or desorbed atoms and molecules above but close (approximately one mm) to the surface, followed by time-of-flight (TOF) mass spectrometry. In these studies, we used laser-induced desorption by 5-ns pulse-width 355-nm light (10-100 mJ/sq cm) and single-photon ionization (SPI) by coherent 118-nm radiation (at approximately 5 x 10(exp 5) W/sq cm). SPI was chosen primarily for its ability to obtain molecular information, whereas multiphoton ionization (not used in the present studies) is intended primarily for elemental and small molecule information. In addition to these four samples, the Au mirror (EOIM-3 200-11, sample four) was depth profiled again. Argon ion sputtering was used together with photoionization with intense 355-nm radiation (35-ps pulsewidths). Depth profiles are similar to those reported earlier, showing reproducibility. No chromium was found in the sample above noise level; its presence could at most be at the trace level. Somewhat more Ni appears to be present in the Au layer in the unexposed side, indicating thermal diffusion without chemical enhancement. The result of the presence of oxygen is apparently to tie-up/draw out the Ni as an oxide at the surface. The exposed region has a brownish tint appearance to the naked eye.

  19. Nature and Analysis of Chemical Species.

    ERIC Educational Resources Information Center

    Shuman, Mark S.; Fogleman, Wavell W.

    1978-01-01

    Presents a literature review of the nature and analysis of chemical species in water, covering publications of 1976-77. This review is concerned with inorganics, and it covers: (1) electrochemical analysis; (2) spectroscopy; (3) neutron activation, radiochemical analysis, and isotope dilution. A list of 262 references is also presented. (HM)

  20. Nature and Analysis of Chemical Species.

    ERIC Educational Resources Information Center

    Shuman, Mark S.; Fogleman, Wavell W.

    1978-01-01

    Presents a literature review of the nature and analysis of chemical species in water, covering publications of 1976-77. This review is concerned with inorganics, and it covers: (1) electrochemical analysis; (2) spectroscopy; (3) neutron activation, radiochemical analysis, and isotope dilution. A list of 262 references is also presented. (HM)

  1. Chemical Literacy Levels of Science and Mathematics Teacher Candidates

    ERIC Educational Resources Information Center

    Celik, Suat

    2014-01-01

    The goal of this study was to investigate Turkish science and mathematics teacher candidates' levels of attainment in chemical literacy. These candidates had all studied the new Turkish chemistry curriculum in high school. The sample of the study consisted of 112 students, who were first-year students in the Department of Secondary Science and…

  2. New Laboratory Course for Senior-Level Chemical Engineering Students

    ERIC Educational Resources Information Center

    Aronson, Mark T.; Deitcher, Robert W.; Xi, Yuanzhou; Davis, Robert J.

    2009-01-01

    A new laboratory course has been developed at the University of Virginia for senior- level chemical engineering students. The new course is based on three 4-week long experiments in bioprocess engineering, energy conversion and catalysis, and polymer synthesis and characterization. The emphasis is on the integration of process steps and the…

  3. New Laboratory Course for Senior-Level Chemical Engineering Students

    ERIC Educational Resources Information Center

    Aronson, Mark T.; Deitcher, Robert W.; Xi, Yuanzhou; Davis, Robert J.

    2009-01-01

    A new laboratory course has been developed at the University of Virginia for senior- level chemical engineering students. The new course is based on three 4-week long experiments in bioprocess engineering, energy conversion and catalysis, and polymer synthesis and characterization. The emphasis is on the integration of process steps and the…

  4. The levels of analysis revisited

    PubMed Central

    MacDougall-Shackleton, Scott A.

    2011-01-01

    The term levels of analysis has been used in several ways: to distinguish between ultimate and proximate levels, to categorize different kinds of research questions and to differentiate levels of reductionism. Because questions regarding ultimate function and proximate mechanisms are logically distinct, I suggest that distinguishing between these two levels is the best use of the term. Integrating across levels in research has potential risks, but many benefits. Consideration at one level can help generate novel hypotheses at the other, define categories of behaviour and set criteria that must be addressed. Taking an adaptationist stance thus strengthens research on proximate mechanisms. Similarly, it is critical for researchers studying adaptation and function to have detailed knowledge of proximate mechanisms that may constrain or modulate evolutionary processes. Despite the benefits of integrating across ultimate and proximate levels, failure to clearly identify levels of analysis, and whether or not hypotheses are exclusive alternatives, can create false debates. Such non-alternative hypotheses may occur between or within levels, and are not limited to integrative approaches. In this review, I survey different uses of the term levels of analysis and the benefits of integration, and highlight examples of false debate within and between levels. The best integrative biology reciprocally uses ultimate and proximate hypotheses to generate a more complete understanding of behaviour. PMID:21690126

  5. In vivo aging of rat skeletal muscle sarcoplasmic reticulum Ca-ATPase. Chemical analysis and quantitative simulation by exposure to low levels of peroxyl radicals.

    PubMed

    Viner, R I; Ferrington, D A; Aced, G I; Miller-Schlyer, M; Bigelow, D J; Schöneich, C

    1997-10-23

    inactivation, aggregation, and tryptic digestion. Moreover, a comparison of kinetically early tryptic fragments by HPLC-electrospray MS and N-terminal sequencing revealed that similar peptide fragments were produced from 'aged' and AAPH-oxidized Ca-ATPase which were not (or kinetically significantly later) generated from the 'young' Ca-ATPase, suggesting some conformational changes of the Ca-ATPase as a result of aging and AAPH-exposure. All except one of these peptides originated from locations remote from the nucleotide-binding and calcium-binding sites. The latter results suggest that aging and AAPH-exposure may target similar Cys residues, mainly at locations remote from the nucleotide-binding and calcium-binding sites, rationalizing the fact that Cys oxidation did not immediately cause inactivation of the Ca-ATPase. Our results provide a quantitative estimate of a net concentration of reactive oxygen species, here peroxyl radicals, which induces physical and chemical alterations of the SR Ca-ATPase quantitatively comparable to those induced by in vivo aging.

  6. Exposure levels for chemical threat compounds: information to facilitate chemical incident response.

    PubMed

    Hauschild, Veronique D; Watson, Annetta

    2013-01-01

    Although not widely known, a robust set of peer-reviewed public health and occupational exposure levels presently exist for key chemical warfare agents (CWAs) and certain acutely toxic industrial chemicals (TICs) identified as terrorist attack threats. Familiarity with these CWA and TIC exposure levels and their historic applications has facilitated emergency management decision-making by public and environmental health decision-makers. Specifically, multiple air, soil, and water exposure levels for CWAs and TICs summarized here have been extensively peer-reviewed and published; many have been recognized and are in use by federal and state health agencies as criteria for hazard zone prediction and assessment, occupational safety, and "how clean is clean enough" decisions. The key, however, is to know which criteria are most appropriate for specific decisions. While public safety is critical, high levels of concern often associated with perceived or actual proximity to extremely toxic chemical agents could result in overly cautious decisions that generate excessive delays, expenditure of scarce resources, and technological difficulties. Rapid selection of the most appropriate chemical exposure criteria is recommended to avoid such problems and expedite all phases of chemical incident response and recovery.

  7. Sample processor for chemical analysis

    NASA Technical Reports Server (NTRS)

    Boettger, Heinz G. (Inventor)

    1980-01-01

    An apparatus is provided which can process numerous samples that must be chemically analyzed by the application of fluids such as liquid reagents, solvents and purge gases, as well as the application of dumps for receiving the applied fluid after they pass across the sample, in a manner that permits numerous samples to be processed in a relatively short time and with minimal manpower. The processor includes a rotor which can hold numerous cartridges containing inert or adsorbent material for holding samples, and a pair of stators on opposite sides of the rotor. The stators form stations spaced along the path of the cartridges which lie in the rotor, and each station can include an aperture in one stator through which a fluid can be applied to a cartridge resting at that station, and an aperture in the other stator which can receive the fluid which has passed through the cartridge. The stators are sealed to the ends of the cartridges lying on the rotor, to thereby isolate the stations from one another.

  8. SUS Source Level Error Analysis

    DTIC Science & Technology

    1978-01-20

    RIECIP1IEN’ CATALOG NUMBER * ITLE (and SubaltIe) S. TYP aof REPORT & _V9RCO SUS~ SOURCE LEVEL ERROR ANALYSIS & Fia 1.r,. -. pAURWORONTIUMm N (s)$S...Fourier Transform (FFTl) SUS Signal model ___ 10 TRA&C (CeEOINIMII1& ro"* *140O tidat n9#*#*Y a"d 0e~ntiff 6T 69*.4 apbt The report provides an analysis ...of major terms which contribute to signal analysis error in a proposed experiment to c-librate sourr - I levels of SUS (Signal Underwater Sound). A

  9. Chemical sensing in process analysis.

    PubMed

    Hirschfeld, T; Callis, J B; Kowalski, B R

    1984-10-19

    Improvements in process control, which determine production efficiency and product quality, are critically dependent upon on-line process analysis. The technology of the required instrumentation will be substantially expanded by advances in sensing devices. In the future, the hardware will consist of sensor arrays and miniaturized instruments fabricated by microlithography and silicon micromachining. Chemometrics will be extensively used in software to provide error detection, selfcalibration, and correction as well as multivariate data analysis for the determination of anticipated and unanticipated species. A number of examples of monolithically fabricated sensors now exist and more will be forthcoming as the new paradigms and new tools are widely adopted. A trend toward not only on-line but even in-product sensors is becoming discernible.

  10. Photon level chemical classification using digital compressive detection.

    PubMed

    Wilcox, David S; Buzzard, Gregery T; Lucier, Bradley J; Wang, Ping; Ben-Amotz, Dor

    2012-11-28

    A key bottleneck to high-speed chemical analysis, including hyperspectral imaging and monitoring of dynamic chemical processes, is the time required to collect and analyze hyperspectral data. Here we describe, both theoretically and experimentally, a means of greatly speeding up the collection of such data using a new digital compressive detection strategy. Our results demonstrate that detecting as few as ~10 Raman scattered photons (in as little time as ~30 μs) can be sufficient to positively distinguish chemical species. This is achieved by measuring the Raman scattered light intensity transmitted through programmable binary optical filters designed to minimize the error in the chemical classification (or concentration) variables of interest. The theoretical results are implemented and validated using a digital compressive detection instrument that incorporates a 785 nm diode excitation laser, digital micromirror spatial light modulator, and photon counting photodiode detector. Samples consisting of pairs of liquids with different degrees of spectral overlap (including benzene/acetone and n-heptane/n-octane) are used to illustrate how the accuracy of the present digital compressive detection method depends on the correlation coefficients of the corresponding spectra. Comparisons of measured and predicted chemical classification score plots, as well as linear and non-linear discriminant analyses, demonstrate that this digital compressive detection strategy is Poisson photon noise limited and outperforms total least squares-based compressive detection with analog filters. Copyright © 2012 Elsevier B.V. All rights reserved.

  11. Space elevator systems level analysis

    SciTech Connect

    Laubscher, B. E.

    2004-01-01

    The Space Elevator (SE) represents a major paradigm shift in space access. It involves new, untried technologies in most of its subsystems. Thus the successful construction of the SE requires a significant amount of development, This in turn implies a high level of risk for the SE. This paper will present a systems level analysis of the SE by subdividing its components into their subsystems to determine their level of technological maturity. such a high-risk endeavor is to follow a disciplined approach to the challenges. A systems level analysis informs this process and is the guide to where resources should be applied in the development processes. It is an efficient path that, if followed, minimizes the overall risk of the system's development. systems level analysis is that the overall system is divided naturally into its subsystems, and those subsystems are further subdivided as appropriate for the analysis. By dealing with the complex system in layers, the parameter space of decisions is kept manageable. Moreover, A rational way to manage One key aspect of a resources are not expended capriciously; rather, resources are put toward the biggest challenges and most promising solutions. This overall graded approach is a proven road to success. The analysis includes topics such as nanotube technology, deployment scenario, power beaming technology, ground-based hardware and operations, ribbon maintenance and repair and climber technology.

  12. Chemical analysis of aquatic pheromones in fish.

    PubMed

    Stewart, Michael; Baker, Cindy F; Sorensen, Peter W

    2013-01-01

    Pheromones are chemicals that pass between members of the same species that have inherent meaning. In the case of fish, pheromones are water-soluble and found in low concentrations. As such, sensitive and selective methods are needed to separate and analyze these pheromones from an environmental matrix that may contain many other chemicals. This chapter describes a generic method used to concentrate and identify these chemicals and two extremely sensitive and selective methods for analysis, namely, mass spectrometry and enzyme-linked immunosorbent assay.

  13. Doping level influence on chemical surface of diamond electrodes

    NASA Astrophysics Data System (ADS)

    Azevedo, A. F.; Baldan, M. R.; Ferreira, N. G.

    2013-04-01

    The modification of surface bond termination promoted by the doping level on diamond electrodes is analyzed. The films were prepared by hot filament chemical vapor deposition technique using the standard mixture of H2/CH4 with an extra H2 flux passing through a bubbler containing different concentrations of B2O3 dissolved in methanol. Diamond morphology and quality were characterized by scanning electron microscopy and Raman scattering spectroscopy techniques while the changes in film surfaces were analyzed by contact angle, cyclic voltammetry and synchrotron X-ray photoelectron spectroscopy (XPS). The boron-doped diamond (BDD) films hydrophobicity, reversibility, and work potential window characteristics were related to their physical properties and chemical surface, as a function of the doping level. From the Mott-Schottky plots (MSP) and XPS analyzes, for the lightly (1018 cm-3) and highly (1020 cm-3) BDD films, the relationship between the BDD electrochemical responses and their surface bond terminations is discussed.

  14. Low-Level Radiation: Are Chemical Officers Adequately Trained

    DTIC Science & Technology

    2004-06-17

    84 vii ACRONYMS ALARA As Low As Reasonably Achievable BEIR Biological Effects of Ionizing Radiation CBOLC Chemical Basic Officer Leadership...exposure levels as low as reasonably achievable ( ALARA ). Commanders can factor the units RES into their 36 decision-making process and consider...acronyms. JP 1-02 does not define the key terms RDD, LLR, DU, or ALARA in the definition section of the publication and RDD is the only one of the

  15. Development of an automated chemical analysis system

    SciTech Connect

    Bennett, D.W.; Dodson, M.G.; Schur, A.; McGrail, B.P.; Shorpik, J.R. ); Barich, J.J. )

    1990-11-01

    Industrial robots, enhanced with an improved user interface, have been successfully implemented to improve productivity while minimizing worker exposure during chemical analysis of hazardous waste samples. The most significant advantage of the automated system may be the capability of monitoring and recording the steps in a procedure in real time for quality control purposes. This report briefly describes the use of a high-reliability, selectively complaint assembly robot arm used to implement EPA test method 3050. Results from the chemical analysis were compared with results from an EPA certified lab and inter-laboratory round robin. 4 refs.

  16. Probabilistic Exposure Analysis for Chemical Risk Characterization

    PubMed Central

    Bogen, Kenneth T.; Cullen, Alison C.; Frey, H. Christopher; Price, Paul S.

    2009-01-01

    This paper summarizes the state of the science of probabilistic exposure assessment (PEA) as applied to chemical risk characterization. Current probabilistic risk analysis methods applied to PEA are reviewed. PEA within the context of risk-based decision making is discussed, including probabilistic treatment of related uncertainty, interindividual heterogeneity, and other sources of variability. Key examples of recent experience gained in assessing human exposures to chemicals in the environment, and other applications to chemical risk characterization and assessment, are presented. It is concluded that, although improvements continue to be made, existing methods suffice for effective application of PEA to support quantitative analyses of the risk of chemically induced toxicity that play an increasing role in key decision-making objectives involving health protection, triage, civil justice, and criminal justice. Different types of information required to apply PEA to these different decision contexts are identified, and specific PEA methods are highlighted that are best suited to exposure assessment in these separate contexts. PMID:19223660

  17. In-Situ Planetary Chemical Analysis

    NASA Technical Reports Server (NTRS)

    Kounaves, S. P.; Buehler, M. G.; Grannan, S. M.; Hecht, M. H.; Kuhlman, K. R.

    2000-01-01

    Both, the search for evidence of life on Mars and the assessment of the Martian environment in respect to its compatibility with human explorers, will require the ability to measure and understand the aqueous chemistry of the Martian regolith. Direct in-situ chemical analysis is the only method by which chemical biosignatures can be reliably recognized and the toxicity of the regolith accurately assessed. Qualitative and quantitative determination of the aqueous ionic constituents and their concentrations is critical in developing kinetic and thermodynamic models that can be used to accurately predict the potential of the past or present Martian geochemical environment to have either generated or still sustain life. In-situ chemical characterization could provide evidence as to whether the chemical composition of the regolith or evaporates in suspected ancient water bodies have been biologically influenced.

  18. In-Situ Planetary Chemical Analysis

    NASA Technical Reports Server (NTRS)

    Kounaves, S. P.; Buehler, M. G.; Grannan, S. M.; Hecht, M. H.; Kuhlman, K. R.

    2000-01-01

    Both, the search for evidence of life on Mars and the assessment of the Martian environment in respect to its compatibility with human explorers, will require the ability to measure and understand the aqueous chemistry of the Martian regolith. Direct in-situ chemical analysis is the only method by which chemical biosignatures can be reliably recognized and the toxicity of the regolith accurately assessed. Qualitative and quantitative determination of the aqueous ionic constituents and their concentrations is critical in developing kinetic and thermodynamic models that can be used to accurately predict the potential of the past or present Martian geochemical environment to have either generated or still sustain life. In-situ chemical characterization could provide evidence as to whether the chemical composition of the regolith or evaporates in suspected ancient water bodies have been biologically influenced.

  19. Wildlife ecological screening levels for inhalation of volatile organic chemicals.

    PubMed

    Gallegos, Patricia; Lutz, Jill; Markwiese, James; Ryti, Randall; Mirenda, Rich

    2007-06-01

    For most chemicals, evaluation of ecological risk typically does not address inhalation because ingestion dominates exposure. However, burrowing ecological receptors have an increased exposure potential from inhalation at sites contaminated with volatile chemicals in the subsurface. Evaluation of ecological risk from contaminants like volatile organic chemicals (VOCs) is constrained by a lack of relevant ecological screening levels (ESLs). To address this need, inhalation ESLs were developed for 16 VOCs: Acetone, benzene, carbon tetrachloride, chloroform, chloromethane, dichlorodifluoromethane, 1,1-dichloroethane, 1,2-dichloroethane, 1,1-dichloroethene, methylene chloride, tetrachloroethene, toluene, 1,1,1-trichloroethane, trichloroethene, trichlorofluoromethane, and total xylene. These ESLs are based on Botta's pocket gopher (Thomomys bottae) as a representative fossorial receptor. The ESLs are presented with an emphasis on the process for developing inhalation toxicity reference values to illustrate the selection of suitable toxicity data and effect levels from the literature. The resulting ESLs provide a quantitative method for evaluating ecological risk of VOCs through comparison to relevant exposure data such as direct burrow-air measurements. The toxicity reference value development and ESL calculation processes and assumptions detailed here are provided as bases from which risk assessors can use or refine to suit site-specific needs with respect to toxicity and exposure inputs.

  20. Enhancing understanding of physical and chemical change by macroscopic and particulate level visualizations

    NASA Astrophysics Data System (ADS)

    Chanin, Rochelle Jennifer

    The purpose of this study was to investigate whether CHEM-PHYS 102 students' understanding of physical and chemical change was enhanced by experiencing an activity in which they interacted with visualizations of physical and chemical change at the macroscopic and particulate levels. Students were administered a pre test prior to instruction on physical and chemical change. Mid semester they participated in one of three visualization treatments, and at the end of the semester a post test was administered. The research questioned explored in this study were: 1) Does participation in the PCAct affect students' ability to correctly distinguish physical and chemical changes as measured by the pre and post PCA? 2) When students are specifically cued with particulate level visualizations is there an increase in the frequency of particulate level explanations? 3) Is the explanation perspective of the student consistent with the stimulus? And 4) How many particulate visualizations on the PCAct must students experience to increase the frequency of particulate level explanations on the post PCA? This study specifically analyzes the visualization treatment, physical and chemical change activity (PCAct), and uses scores on students' performance on the post test to measure gains. Methods of analysis included independent and dependent samples t tests, a correlation matrix, and graphs. Significant findings from this study demonstrated that students continue to struggle with particulate explanations for chemical and physical change. Students showed an overwhelming propensity to discuss changes of mater at the macroscopic level. Multiple exposures to visual images at both the macroscopic and particulate level showed significant growth in students' ability to determine a chemical and physical change. Overall results indicated that while students' ability to distinguish between a chemical and physical change increases with visual images they continue to lack a deeper

  1. An extended chemical analysis of gallstone.

    PubMed

    Chandran, P; Kuchhal, N K; Garg, P; Pundir, C S

    2007-09-01

    Chemical composition of gall stones is essential for aetiopathogensis of gallstone disease. We have reported quantitative chemical analysis of total cholesterol bilirubin, calcium, iron and inorganic phosphate in 120 gallstones from haryana. To extend this chemical analysis of gall stones by studying more cases and by analyzing more chemical constituents. A quantitative chemical analysis of total cholesterol, total bilirubin, fatty acids, triglycerides, phospholipids, bile acids, soluble proteins, sodium potassium, magnesium, copper, oxalate and chlorides of biliary calculi (52 cholesterol, 76 mixed and 72 pigment) retrieved from surgical operation of 200 patients from Haryana state was carried out. Total cholesterol as the major component and total bilirubin, phospholipids, triglycerides, bile acids, fatty acids (esterified), soluble protein, calcium, magnesium, iron, copper, sodium, potassium, inorganic phosphate, oxalate and chloride as minor components were found in all types of calculi. The cholesterol stones had higher content of total cholesterol, phospholipids, fatty acids (esterified), inorganic phosphate and copper compared to mixed and pigment stones. The mixed stones had higher content of iron and triglycerides than to cholesterol and pigment stones. The pigment stones were richer in total bilirubin, bile acids, calcium, oxalate, magnesium, sodium, potassium, chloride and soluble protein compared to cholesterol and mixed stones. Although total cholesterol was a major component of cholesterol, mixed and pigment gall stone in Haryana, the content of most of the other lipids, cations and anions was different in different gall stones indicating their different mechanism of formation.

  2. Droplet microfluidics in (bio)chemical analysis.

    PubMed

    Basova, Evgenia Yu; Foret, Frantisek

    2015-01-07

    Droplet microfluidics may soon change the paradigm of performing chemical analyses and related instrumentation. It can improve not only the analysis scale, possibility for sensitivity improvement, and reduced consumption of chemical and biological reagents, but also the speed of performing a variety of unit operations. At present, microfluidic platforms can reproducibly generate monodisperse droplet populations at kHz or higher rates with droplet sizes suitable for high-throughput experiments, single-cell detection or even single molecule analysis. In addition to being used as microreactors with volume in the micro- to femtoliter range, droplet based systems have also been used to directly synthesize particles and encapsulate biological entities for biomedicine and biotechnology applications. This minireview summarizes various droplet microfluidics operations and applications for (bio)chemical assays described in the literature during the past few years.

  3. 40 CFR 761.253 - Chemical analysis.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Chemical analysis. 761.253 Section 761.253 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT... Sample Sites, Collecting Surface Samples, and Analyzing Standard PCB Wipe Samples § 761.253...

  4. 40 CFR 761.253 - Chemical analysis.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Chemical analysis. 761.253 Section 761.253 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT... Sample Sites, Collecting Surface Samples, and Analyzing Standard PCB Wipe Samples § 761.253...

  5. 40 CFR 761.253 - Chemical analysis.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Chemical analysis. 761.253 Section 761.253 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT... Sample Sites, Collecting Surface Samples, and Analyzing Standard PCB Wipe Samples § 761.253...

  6. 40 CFR 761.253 - Chemical analysis.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Chemical analysis. 761.253 Section 761.253 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT... Sample Sites, Collecting Surface Samples, and Analyzing Standard PCB Wipe Samples § 761.253...

  7. System for chemically digesting low level radioactive, solid waste material

    DOEpatents

    Cowan, Richard G.; Blasewitz, Albert G.

    1982-01-01

    An improved method and system for chemically digesting low level radioactive, solid waste material having a high through-put. The solid waste material is added to an annular vessel (10) substantially filled with concentrated sulfuric acid. Concentrated nitric acid or nitrogen dioxide is added to the sulfuric acid within the annular vessel while the sulfuric acid is reacting with the solid waste. The solid waste is mixed within the sulfuric acid so that the solid waste is substantilly fully immersed during the reaction. The off gas from the reaction and the products slurry residue is removed from the vessel during the reaction.

  8. Chemical Demilitarization - Assembled Chemical Weapons Assessment (ACWA): Root Cause Analysis

    DTIC Science & Technology

    2011-07-01

    Anniston Army Depot in Alabama, Umatilla Chemical Depot in Oregon, and Deseret Chemical Depot in Utah. The chemical weapons in these facilities account...program office has allocated additional costs for closure based on data from the closure process at the Umatilla and Anniston Chemical Agent Disposal...contractor, PCAPP is approximately five times as complex than the Anniston incineration facility and BGCAPP is roughly ten times as complex.7 As an

  9. Microfabricated Gas Phase Chemical Analysis Systems

    SciTech Connect

    Casalnuovo, Stephen A.; Frye-Mason, Gregory C; Heller, Edwin J.; Hietala, Vincent M.; Kottenstette, Richard J.; Lewis, Patrick R.; Manginell, Ronald P.; Matzke, Carolyn M.; Wong, C. Channy

    1999-08-02

    A portable, autonomous, hand-held chemical laboratory ({mu}ChemLab{trademark}) is being developed for trace detection (ppb) of chemical warfare (CW) agents and explosives in real-world environments containing high concentrations of interfering compounds. Microfabrication is utilized to provide miniature, low-power components that are characterized by rapid, sensitive and selective response. Sensitivity and selectivity are enhanced using two parallel analysis channels, each containing the sequential connection of a front-end sample collector/concentrator, a gas chromatographic (GC) separator, and a surface acoustic wave (SAW) detector. Component design and fabrication and system performance are described.

  10. Optofluidics in bio-chemical analysis

    NASA Astrophysics Data System (ADS)

    Guo, Yunbo; Fan, Xudong

    2012-01-01

    Optofluidics organically integrates microfluidics and photonics and is an emerging technology in biological and chemical analysis. In this paper, we overview the recent studies in bio-chemical sensing applications of optofluidics. Particularly, we report the research progress in our lab in developing diverse optofluidic devices using two unique configurations: thin-walled capillary based optofluidic ring resonator (OFRR) and multi-hole capillary based optofluidic platforms. The first one has been developed to be OFRR-based label-free biosensor, microfluidic laser based intra-cavity sensors, and on-column optical detectors for micro-gas chromatography (μGC), while the second one has been developed to be optofluidic Fabry-Pérot based label-free biosensor and optofluidic Surface-Enhanced Raman Spectroscopy (SERS) biosensor. All of these devices take advantage of superior fluidic handling capability and high sensitivity, and have been used in detecting various biological and chemical analytes in either liquid or vapor phase.

  11. Electron spectroscopy for chemical analysis: Sample analysis

    NASA Technical Reports Server (NTRS)

    Carter, W. B.

    1989-01-01

    Exposure conditions in atomic oxygen (ESCA) was performed on an SSL-100/206 Small Spot Spectrometer. All data were taken with the use of a low voltage electron flood gun and a charge neutralization screen to minimize charging effects on the data. The X-ray spot size and electron flood gun voltage used are recorded on the individual spectra as are the instrumental resolutions. Two types of spectra were obtained for each specimen: (1) general surveys, and (2) high resolution spectra. The two types of data reduction performed are: (1) semiquantitative compositional analysis, and (2) peak fitting. The materials analyzed are: (1) kapton 4, 5, and 6, (2) HDPE 19, 20, and 21, and (3) PVDF 4, 5, and 6.

  12. Chemical equilibria studies using multivariate analysis methods.

    PubMed

    Jaumot, Joaquim; Eritja, Ramon; Gargallo, Raimundo

    2011-02-01

    Chemical multiequilibria systems can be monitored efficiently with the aid of spectroscopic techniques. Both hard- and soft-modeling are effective and powerful tools to extract chemical information from spectroscopic data. Recently, hybrid approaches that combine the flexibility of soft-modeling with the precise solutions provided by hard-modeling have been proposed. Here, we tested the performance of these three chemometric approaches for the analysis of several simulated data sets. In addition, experimental data recorded during the study of the acid-base equilibria of two DNA structures (G-quadruplex and i-motif) corresponding to two short sequences of the k-ras oncogene were studied. Finally, we also analyzed the interaction of the two DNA sequences with the model ligand TMPyP4. The results obtained from the analysis of these data sets may be useful to determine the most appropriate use of each approach. Whenever the presence of optically active interferences or unknown drifts can be neglected and a chemical model can easily be proposed and fitted, the hard-modeling method shows the best performance. If any of these conditions is not fulfilled, a hybrid-modeling approach may be a better option because all the contributions (chemical and unknown) can be modeled and the ambiguities inherent to soft-modeling methods show minor effects.

  13. Electron Spectroscopy: Applications for Chemical Analysis

    NASA Astrophysics Data System (ADS)

    Hercules, David M.

    2004-12-01

    The development of X-ray photoelectron spectroscopy (ESCA, XPS) is reviewed from an historical perspective that is relevant to its use for analytical chemistry. The emphasis is on early development of the technique, primarily during the period, 1964 1977. During these years there were significant developments in instrumentation, accompanied by significant advances in understanding the fundamentals of the technique. First, a historical perspective is presented to establish the backdrop against which XPS was developed. The early work in the field dealt mainly with measuring and understanding chemical shifts for elements and particularly for organic compounds. This was an exciting time because XPS appeared to provide chemical information unavailable otherwise. A detailed summary of some of the early work on chemical shifts is presented. It was also established that XPS could be used for quantitative analysis of elements, compounds, and different oxidation states of the same element. As the development of XPS occurred, emphasis changed from measuring chemical shifts to developing XPS as a surface analytical tool, a role that it fills today. Early applications to the analysis of catalysts and polymers, use to study adsorption and surface reactions, application of XPS to electrochemistry and corrosion, and studies of atmospheric particulates are all reviewed.

  14. Optofluidic Microsystems for Chemical and Biological Analysis

    PubMed Central

    Fan, Xudong; White, Ian M.

    2011-01-01

    Optofluidics – the synergistic integration of photonics and microfluidics – has recently emerged as a new analytical field that provides a number of unique characteristics for enhanced sensing performance and simplification of microsystems. In this review, we describe various optofluidic architectures developed in the past five years, emphasize the mechanisms by which optofluidics enhances bio/chemical analysis capabilities, including sensing and the precise control of biological micro/nanoparticles, and envision new research directions to which optofluidics leads. PMID:22059090

  15. Low level exposure to chemicals and immune system

    SciTech Connect

    Colosio, C. . E-mail: claudio.colosio@icps.it; Birindelli, S.; Corsini, E.; Galli, C.L.; Maroni, M.

    2005-09-01

    Industrialized countries are facing an increase of diseases attributable to an alteration of the immune system function, and concern is growing that this trend could be at least partially attributable to new and modified patterns of exposure to chemicals. Among chemicals matter of concern, pesticides can be included. The Authors have reviewed the existing evidence of pesticide immunotoxicity in humans, showing that existing data are inadequate to raise conclusions on the immunotoxic risk related to these compounds. The limits of existing studies are: poor knowledge on exposure levels, heterogeneity of the approach, and difficulty in giving a prognostic significance to the slight changes often observed. To overcome these limits, the Authors have proposed a tier approach, based on three steps: the first, addressed at pointing out a possible immunomodulation; the second, at refining the results and the third one, when needed, to finalize the study and to point out concordance with previous results. Studies should preferably be carried out through comparison of pre- and post-exposure findings in the same groups of subjects to be examined immediately after the end of the exposure. A simplification of the first step approach can be used by the occupational health physician and the occupational toxicologist. Conclusions on the prognostic significance of the slight changes often observed will be reached only by validating the hypothesis generated by field studies with an epidemiological approach. In this field, the most useful option is represented by longitudinal perspective studies.

  16. Computational singular perturbation analysis of stochastic chemical systems with stiffness

    NASA Astrophysics Data System (ADS)

    Wang, Lijin; Han, Xiaoying; Cao, Yanzhao; Najm, Habib N.

    2017-04-01

    Computational singular perturbation (CSP) is a useful method for analysis, reduction, and time integration of stiff ordinary differential equation systems. It has found dominant utility, in particular, in chemical reaction systems with a large range of time scales at continuum and deterministic level. On the other hand, CSP is not directly applicable to chemical reaction systems at micro or meso-scale, where stochasticity plays an non-negligible role and thus has to be taken into account. In this work we develop a novel stochastic computational singular perturbation (SCSP) analysis and time integration framework, and associated algorithm, that can be used to not only construct accurately and efficiently the numerical solutions to stiff stochastic chemical reaction systems, but also analyze the dynamics of the reduced stochastic reaction systems. The algorithm is illustrated by an application to a benchmark stochastic differential equation model, and numerical experiments are carried out to demonstrate the effectiveness of the construction.

  17. Updated Chemical Kinetics and Sensitivity Analysis Code

    NASA Technical Reports Server (NTRS)

    Radhakrishnan, Krishnan

    2005-01-01

    An updated version of the General Chemical Kinetics and Sensitivity Analysis (LSENS) computer code has become available. A prior version of LSENS was described in "Program Helps to Determine Chemical-Reaction Mechanisms" (LEW-15758), NASA Tech Briefs, Vol. 19, No. 5 (May 1995), page 66. To recapitulate: LSENS solves complex, homogeneous, gas-phase, chemical-kinetics problems (e.g., combustion of fuels) that are represented by sets of many coupled, nonlinear, first-order ordinary differential equations. LSENS has been designed for flexibility, convenience, and computational efficiency. The present version of LSENS incorporates mathematical models for (1) a static system; (2) steady, one-dimensional inviscid flow; (3) reaction behind an incident shock wave, including boundary layer correction; (4) a perfectly stirred reactor; and (5) a perfectly stirred reactor followed by a plug-flow reactor. In addition, LSENS can compute equilibrium properties for the following assigned states: enthalpy and pressure, temperature and pressure, internal energy and volume, and temperature and volume. For static and one-dimensional-flow problems, including those behind an incident shock wave and following a perfectly stirred reactor calculation, LSENS can compute sensitivity coefficients of dependent variables and their derivatives, with respect to the initial values of dependent variables and/or the rate-coefficient parameters of the chemical reactions.

  18. Making predictions skill level analysis

    NASA Astrophysics Data System (ADS)

    Katarína, Krišková; Marián, Kireš

    2017-01-01

    The current trend in the education is focused on skills that are cross-subject and have a great importance for the pupil future life. Pupils should acquire different types of skills during their education to be prepared for future careers and life in the 21st century. Physics as a subject offers many opportunities for pupils' skills development. One of the skills that are expected to be developed in physics and also in other sciences is making predictions. The prediction, in the meaning of the argument about what may happen in the future, is an integral part of the empirical cognition, in which students confront existing knowledge and experience with new, hitherto unknown and surprising phenomena. The extent of the skill is the formulation of hypotheses, which is required in the upper secondary physics education. In the contribution, the prediction skill is specified and its eventual levels are classified. Authors focus on the tools for skill level determination based on the analysis of pupils` worksheets. Worksheets are the part of the educational activities conducted within the Inquiry Science Laboratory Steelpark. Based on the formulation of pupils' prediction the pupils thinking can be seen and their understanding of the topic, as well as preconceptions and misconceptions.

  19. VALIDATION GUIDELINES FOR LABORATORIES PERFORMING FORENSIC ANALYSIS OF CHEMICAL TERRORISM

    EPA Science Inventory

    The Scientific Working Group on Forensic Analysis of Chemical Terrorism (SWGFACT) has developed the following guidelines for laboratories engaged in the forensic analysis of chemical evidence associated with terrorism. This document provides a baseline framework and guidance for...

  20. VALIDATION GUIDELINES FOR LABORATORIES PERFORMING FORENSIC ANALYSIS OF CHEMICAL TERRORISM

    EPA Science Inventory

    The Scientific Working Group on Forensic Analysis of Chemical Terrorism (SWGFACT) has developed the following guidelines for laboratories engaged in the forensic analysis of chemical evidence associated with terrorism. This document provides a baseline framework and guidance for...

  1. Recognizing chemicals in patents: a comparative analysis.

    PubMed

    Habibi, Maryam; Wiegandt, David Luis; Schmedding, Florian; Leser, Ulf

    2016-01-01

    Recently, methods for Chemical Named Entity Recognition (NER) have gained substantial interest, driven by the need for automatically analyzing todays ever growing collections of biomedical text. Chemical NER for patents is particularly essential due to the high economic importance of pharmaceutical findings. However, NER on patents has essentially been neglected by the research community for long, mostly because of the lack of enough annotated corpora. A recent international competition specifically targeted this task, but evaluated tools only on gold standard patent abstracts instead of full patents; furthermore, results from such competitions are often difficult to extrapolate to real-life settings due to the relatively high homogeneity of training and test data. Here, we evaluate the two state-of-the-art chemical NER tools, tmChem and ChemSpot, on four different annotated patent corpora, two of which consist of full texts. We study the overall performance of the tools, compare their results at the instance level, report on high-recall and high-precision ensembles, and perform cross-corpus and intra-corpus evaluations. Our findings indicate that full patents are considerably harder to analyze than patent abstracts and clearly confirm the common wisdom that using the same text genre (patent vs. scientific) and text type (abstract vs. full text) for training and testing is a pre-requisite for achieving high quality text mining results.

  2. 21 CFR 880.6885 - Liquid chemical sterilants/high level disinfectants.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Liquid chemical sterilants/high level... and Personal Use Miscellaneous Devices § 880.6885 Liquid chemical sterilants/high level disinfectants. (a) Identification. A liquid chemical sterilant/high level disinfectant is a germicide that...

  3. 21 CFR 880.6885 - Liquid chemical sterilants/high level disinfectants.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... 21 Food and Drugs 8 2014-04-01 2014-04-01 false Liquid chemical sterilants/high level... and Personal Use Miscellaneous Devices § 880.6885 Liquid chemical sterilants/high level disinfectants. (a) Identification. A liquid chemical sterilant/high level disinfectant is a germicide that...

  4. 21 CFR 880.6885 - Liquid chemical sterilants/high level disinfectants.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 21 Food and Drugs 8 2013-04-01 2013-04-01 false Liquid chemical sterilants/high level... and Personal Use Miscellaneous Devices § 880.6885 Liquid chemical sterilants/high level disinfectants. (a) Identification. A liquid chemical sterilant/high level disinfectant is a germicide that...

  5. 21 CFR 880.6885 - Liquid chemical sterilants/high level disinfectants.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 21 Food and Drugs 8 2012-04-01 2012-04-01 false Liquid chemical sterilants/high level... and Personal Use Miscellaneous Devices § 880.6885 Liquid chemical sterilants/high level disinfectants. (a) Identification. A liquid chemical sterilant/high level disinfectant is a germicide that...

  6. 21 CFR 880.6885 - Liquid chemical sterilants/high level disinfectants.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 21 Food and Drugs 8 2011-04-01 2011-04-01 false Liquid chemical sterilants/high level... and Personal Use Miscellaneous Devices § 880.6885 Liquid chemical sterilants/high level disinfectants. (a) Identification. A liquid chemical sterilant/high level disinfectant is a germicide that...

  7. Reforming state-level chemicals management policies in the United States: status, challenges, and opportunities.

    PubMed

    Geiser, Ken; Tickner, Joel; Torrie, Yve

    2009-01-01

    During the last several years there has been increasing public concern about chemicals in everyday products. Scientific studies are increasingly revealing the build-up of some substances in ecosystems and in our bodies and new findings are linking exposures to hazardous chemicals to a range of adverse human health effects. Despite these trends, there has been little federal initiative in the United States on reforming chemicals management policies for well over two decades, even though a variety of analyses have identified significant gaps in the regulatory structure. As has historically been the case, states are beginning to fill the holes in federal leadership. This article explores this emerging state leadership and establishes a vision for and elements of policies to reduce hazardous chemicals in the products we buy and the places we go. It examines international efforts to reform chemicals management policies, such as the European REACH legislation and corporate leadership in advancing safer products. Finally, it outlines specific challenges states face in developing integrated, comprehensive chemicals management policies. We conclude that while there are plenty of challenges to implementation of chemicals policy reforms, it is a propitious time for states to become leaders in policy innovation that can help achieve safer production systems and products for future generations. This article is part of a Lowell Center for Sustainable Production report entitled "Options for State Chemicals Policy Reform" that provides in-depth analysis of the pros and cons of policy options to address a range of aspects of state-level chemicals policy reform. The article has been edited slightly for use in New Solutions. The report has been widely distributed to policy-makers, advocates, and others across the United States.

  8. Principal component analysis on chemical abundances spaces

    NASA Astrophysics Data System (ADS)

    Ting, Yuan-Sen; Freeman, Kenneth C.; Kobayashi, Chiaki; De Silva, Gayandhi M.; Bland-Hawthorn, Joss

    2012-04-01

    In preparation for the High Efficiency and Resolution Multi-Element Spectrograph (HERMES) chemical tagging survey of about a million Galactic FGK stars, we estimate the number of independent dimensions of the space defined by the stellar chemical element abundances [X/Fe]. This leads to a way to study the origin of elements from observed chemical abundances using principal component analysis. We explore abundances in several environments, including solar neighbourhood thin/thick disc stars, halo metal-poor stars, globular clusters, open clusters, the Large Magellanic Cloud and the Fornax dwarf spheroidal galaxy. By studying solar-neighbourhood stars, we confirm the universality of the r-process that tends to produce [neutron-capture elements/Fe] in a constant ratio. We find that, especially at low metallicity, the production of r-process elements is likely to be associated with the production of α-elements. This may support the core-collapse supernovae as the r-process site. We also verify the overabundances of light s-process elements at low metallicity, and find that the relative contribution decreases at higher metallicity, which suggests that this lighter elements primary process may be associated with massive stars. We also verify the contribution from the s-process in low-mass asymptotic giant branch (AGB) stars at high metallicity. Our analysis reveals two types of core-collapse supernovae: one produces mainly α-elements, the other produces both α-elements and Fe-peak elements with a large enhancement of heavy Fe-peak elements which may be the contribution from hypernovae. Excluding light elements that may be subject to internal mixing, K and Cu, we find that the [X/Fe] chemical abundance space in the solar neighbourhood has about six independent dimensions both at low metallicity (-3.5 ≲ [Fe/H] ≲-2) and high metallicity ([Fe/H] ≳-1). However the dimensions come from very different origins in these two cases. The extra contribution from low-mass AGB

  9. Stochastic flux analysis of chemical reaction networks.

    PubMed

    Kahramanoğulları, Ozan; Lynch, James F

    2013-12-07

    Chemical reaction networks provide an abstraction scheme for a broad range of models in biology and ecology. The two common means for simulating these networks are the deterministic and the stochastic approaches. The traditional deterministic approach, based on differential equations, enjoys a rich set of analysis techniques, including a treatment of reaction fluxes. However, the discrete stochastic simulations, which provide advantages in some cases, lack a quantitative treatment of network fluxes. We describe a method for flux analysis of chemical reaction networks, where flux is given by the flow of species between reactions in stochastic simulations of the network. Extending discrete event simulation algorithms, our method constructs several data structures, and thereby reveals a variety of statistics about resource creation and consumption during the simulation. We use these structures to quantify the causal interdependence and relative importance of the reactions at arbitrary time intervals with respect to the network fluxes. This allows us to construct reduced networks that have the same flux-behavior, and compare these networks, also with respect to their time series. We demonstrate our approach on an extended example based on a published ODE model of the same network, that is, Rho GTP-binding proteins, and on other models from biology and ecology. We provide a fully stochastic treatment of flux analysis. As in deterministic analysis, our method delivers the network behavior in terms of species transformations. Moreover, our stochastic analysis can be applied, not only at steady state, but at arbitrary time intervals, and used to identify the flow of specific species between specific reactions. Our cases study of Rho GTP-binding proteins reveals the role played by the cyclic reverse fluxes in tuning the behavior of this network.

  10. Stochastic flux analysis of chemical reaction networks

    PubMed Central

    2013-01-01

    Background Chemical reaction networks provide an abstraction scheme for a broad range of models in biology and ecology. The two common means for simulating these networks are the deterministic and the stochastic approaches. The traditional deterministic approach, based on differential equations, enjoys a rich set of analysis techniques, including a treatment of reaction fluxes. However, the discrete stochastic simulations, which provide advantages in some cases, lack a quantitative treatment of network fluxes. Results We describe a method for flux analysis of chemical reaction networks, where flux is given by the flow of species between reactions in stochastic simulations of the network. Extending discrete event simulation algorithms, our method constructs several data structures, and thereby reveals a variety of statistics about resource creation and consumption during the simulation. We use these structures to quantify the causal interdependence and relative importance of the reactions at arbitrary time intervals with respect to the network fluxes. This allows us to construct reduced networks that have the same flux-behavior, and compare these networks, also with respect to their time series. We demonstrate our approach on an extended example based on a published ODE model of the same network, that is, Rho GTP-binding proteins, and on other models from biology and ecology. Conclusions We provide a fully stochastic treatment of flux analysis. As in deterministic analysis, our method delivers the network behavior in terms of species transformations. Moreover, our stochastic analysis can be applied, not only at steady state, but at arbitrary time intervals, and used to identify the flow of specific species between specific reactions. Our cases study of Rho GTP-binding proteins reveals the role played by the cyclic reverse fluxes in tuning the behavior of this network. PMID:24314153

  11. Selenium metabolite levels in human urine after dosing selenium in different chemical forms

    SciTech Connect

    Hasunuma, Ryoichi; Tsuda, Morizo; Ogawa, Tadao; Kawanishi, Yasuhiro

    1993-11-01

    It has been well known that selenium in marine fish such as tuna and swordfish protects the toxicity of methylmercury in vivo. The protective potency might depend on the chemical forms of selenium in the meat of marine fish sebastes and sperm whale. Little has been revealed, however, on the chemical forms of selenium in the meat of these animals or the selenium metabolites in urine, because the amount of the element is very scarce. Urine is the major excretory route for selenium. The chemical forms of urinary selenium may reflect the metabolism of the element. We have developed methodology for analysis of selenium-containing components in human urine. Using this method, we have observed the time courses of excretory levels of urinary selenium components after a single dose of selenium as selenious acid, selenomethionine, trimethylselenonium ion or tuna meat. 14 refs., 6 figs., 1 tab.

  12. Systems analysis of past, present, and future chemical terrorism scenarios.

    SciTech Connect

    Hoette, Trisha Marie

    2012-03-01

    Throughout history, as new chemical threats arose, strategies for the defense against chemical attacks have also evolved. As a part of an Early Career Laboratory Directed Research and Development project, a systems analysis of past, present, and future chemical terrorism scenarios was performed to understand how the chemical threats and attack strategies change over time. For the analysis, the difficulty in executing chemical attack was evaluated within a framework of three major scenario elements. First, historical examples of chemical terrorism were examined to determine how the use of chemical threats, versus other weapons, contributed to the successful execution of the attack. Using the same framework, the future of chemical terrorism was assessed with respect to the impact of globalization and new technologies. Finally, the efficacy of the current defenses against contemporary chemical terrorism was considered briefly. The results of this analysis justify the need for continued diligence in chemical defense.

  13. Interlaboratory comparison of chemical analysis of uranium mononitride

    NASA Technical Reports Server (NTRS)

    Merkle, E. J.; Davis, W. F.; Halloran, J. T.; Graab, J. W.

    1974-01-01

    Analytical methods were established in which the critical variables were controlled, with the result that acceptable interlaboratory agreement was demonstrated for the chemical analysis of uranium mononitride. This was accomplished by using equipment readily available to laboratories performing metallurgical analyses. Agreement among three laboratories was shown to be very good for uranium and nitrogen. Interlaboratory precision of + or - 0.04 percent was achieved for both of these elements. Oxygen was determined to + or - 15 parts per million (ppm) at the 170-ppm level. The carbon determination gave an interlaboratory precision of + or - 46 ppm at the 320-ppm level.

  14. Exposure Levels for Chemical Threat Compounds; Information to Facilitate Chemical Incident Response

    SciTech Connect

    Hauschild, Veronique; Watson, Annetta Paule

    2013-01-01

    Exposure Standards, Limits and Guidelines for Chemical Threat Compunds ABSTRACT Exposure criteria for chemical warfare (CW) agents and certain toxic industrial chemicals (TICs) used as CW agents (such as chlorine fill in an improvised explosive device) have been developed for protection of the civilian general public, civilian employees in chemical agent processing facilities and deployed military populations. In addition, compound-specific concentrations have been developed to serve as how clean is clean enough clearance criteria guiding facility recovery following chemical terrorist or other hazardous release events. Such criteria are also useful to verify compound absence, identify containment boundaries and expedite facility recovery following chemical threat release. There is no single right value or concentration appropriate for all chemical hazard control applications. It is acknowledged that locating and comparing the many sources of CW agent and TIC exposure criteria has not been previously well-defined. This paper summarizes many of these estimates and assembles critical documentation regarding their derivation and use.

  15. Master equation analysis of deterministic chemical chaos

    NASA Astrophysics Data System (ADS)

    Wang, Hongli; Li, Qianshu

    1998-05-01

    The underlying microscopic dynamics of deterministic chemical chaos was investigated in this paper. We analyzed the master equation for the Williamowski-Rössler model by direct stochastic simulation as well as in the generating function representation. Simulation within an ensemble revealed that in the chaotic regime the deterministic mass action kinetics is related neither to the ensemble mean nor to the most probable value within the ensemble. Cumulant expansion analysis of the master equation also showed that the molecular fluctuations do not admit bounded values but increase linearly in time infinitely, indicating the meaninglessness of the chaotic trajectories predicted by the phenomenological equations. These results proposed that the macroscopic description is no longer useful in the chaotic regime and a more microscopic description is necessary in this circumstance.

  16. Advanced development in chemical analysis of Cordyceps.

    PubMed

    Zhao, J; Xie, J; Wang, L Y; Li, S P

    2014-01-01

    Cordyceps sinensis, also called DongChongXiaCao (winter worm summer grass) in Chinese, is a well-known and valued traditional Chinese medicine. In 2006, we wrote a review for discussing the markers and analytical methods in quality control of Cordyceps (J. Pharm. Biomed. Anal. 41 (2006) 1571-1584). Since then this review has been cited by others for more than 60 times, which suggested that scientists have great interest in this special herbal material. Actually, the number of publications related to Cordyceps after 2006 is about 2-fold of that in two decades before 2006 according to the data from Web of Science. Therefore, it is necessary to review and discuss the advanced development in chemical analysis of Cordyceps since then. Copyright © 2013 Elsevier B.V. All rights reserved.

  17. Identification of chemical hazards for security risk analysis activities.

    SciTech Connect

    Jaeger, Calvin Dell

    2005-01-01

    The presentation outline of this paper is: (1) How identification of chemical hazards fits into a security risk analysis approach; (2) Techniques for target identification; and (3) Identification of chemical hazards by different organizations. The summary is: (1) There are a number of different methodologies used within the chemical industry which identify chemical hazards: (a) Some develop a manual listing of potential targets based on published lists of hazardous chemicals or chemicals of concern, 'expert opinion' or known hazards. (b) Others develop a prioritized list based on chemicals found at a facility and consequence analysis (offsite release affecting population, theft of material, product tampering). (2) Identification of chemical hazards should include not only intrinsic properties of the chemicals but also potential reactive chemical hazards and potential use for activities off-site.

  18. Community-level spatial heterogeneity of chemical constituent levels of fine particulates and implications for epidemiological research

    PubMed Central

    Bell, Michelle L.; Ebisu, Keita; Peng, Roger D.

    2011-01-01

    Studies of the health impacts of airborne particulates’ chemical constituents typically assume spatial homogeneity and estimate exposure from ambient monitors. However, factors such as local sources may cause spatially heterogeneous pollution levels. This work examines the degree to which constituent levels vary within communities and whether exposure misclassification is introduced by spatial homogeneity assumptions. Analysis considered PM2.5 elemental carbon (EC), organic carbon matter, ammonium, sulfate, nitrate, silicon, and sodium ion (Na+) for the United States, 1999–2007. Pearson correlations and coefficients of divergence were calculated and compared to distances among monitors. Linear modeling related correlations to distance between monitors, long-term constituent levels, and population density. Spatial heterogeneity was present for all constituents, yet lower for ammonium, sulfate, and nitrate. Lower correlations were associated with higher distance between monitors, especially for nitrate and sulfate, and with lower long-term levels, especially for sulfate and Na+. Analysis of colocated monitors revealed measurement error for all constituents, especially EC and Na+. Exposure misclassification may be introduced into epidemiological studies of PM2.5 constituents due to spatial variability, and is affected by constituent type and level. When assessing health effects of PM constituents, new methods are needed for estimating exposure and accounting for exposure error induced by spatial variability. PMID:20664652

  19. Representational Competence in Chemistry: A Comparison between Students with Different Levels of Understanding of Basic Chemical Concepts and Chemical Representations

    ERIC Educational Resources Information Center

    Sim, Joong Hiong; Daniel, Esther Gnanamalar Sarojini

    2014-01-01

    Representational competence is defined as "skills in interpreting and using representations". This study attempted to compare students' of high, medium, and low levels of understanding of (1) basic chemical concepts, and (2) chemical representations, in their representational competence. A total of 411 Form 4 science students (mean age =…

  20. Representational Competence in Chemistry: A Comparison between Students with Different Levels of Understanding of Basic Chemical Concepts and Chemical Representations

    ERIC Educational Resources Information Center

    Sim, Joong Hiong; Daniel, Esther Gnanamalar Sarojini

    2014-01-01

    Representational competence is defined as "skills in interpreting and using representations". This study attempted to compare students' of high, medium, and low levels of understanding of (1) basic chemical concepts, and (2) chemical representations, in their representational competence. A total of 411 Form 4 science students (mean age =…

  1. Low-level chemical sensitivity: implications for research and social policy.

    PubMed

    Ashford, N A

    1999-01-01

    There is increasing evidence that human exposure to levels of chemicals once thought to be safe--or presenting insignificant risk--are, in fact, harmful. So-called low-level exposures are now known to be associated with adverse biological effects including cancer, endocrine disruption, and chemical sensitivity. This requires that we change both (1) the way we design research linking chemicals and health, and (2) the solutions we devise to address chemically caused injury. The new and emerging science of low-level exposure to chemicals requires appropriate social policy responses which include regulation of toxic substances, notification of those exposed, and compensation and reasonable accommodation to those affected. Research and social policy need to be focused towards two distinct groups: (1) those individuals who could become chemically intolerant as a result of an initiating exposure, and (2) those individuals who have already become chemically intolerant and are now sensitive to chemicals at low levels.

  2. USEPA EXAMPLE EXIT LEVEL ANALYSIS RESULTS

    EPA Science Inventory

    Developed by NERL/ERD for the Office of Solid Waste, the enclosed product provides an example uncertainty analysis (UA) and initial process-based sensitivity analysis (SA) of hazardous waste "exit" concentrations for 7 chemicals and metals using the 3MRA Version 1.0 Modeling Syst...

  3. USEPA EXAMPLE EXIT LEVEL ANALYSIS RESULTS

    EPA Science Inventory

    Developed by NERL/ERD for the Office of Solid Waste, the enclosed product provides an example uncertainty analysis (UA) and initial process-based sensitivity analysis (SA) of hazardous waste "exit" concentrations for 7 chemicals and metals using the 3MRA Version 1.0 Modeling Syst...

  4. Chemical Kinetics at the Single-Molecule Level

    ERIC Educational Resources Information Center

    Levitus, Marcia

    2011-01-01

    For over a century, chemists have investigated the rates of chemical reactions using experimental conditions involving huge numbers of molecules. As a consequence, the description of the kinetics of the reaction in terms of average values was good enough for all practical purposes. From the pedagogical point of view, such a description misses the…

  5. Chemical Kinetics at the Single-Molecule Level

    ERIC Educational Resources Information Center

    Levitus, Marcia

    2011-01-01

    For over a century, chemists have investigated the rates of chemical reactions using experimental conditions involving huge numbers of molecules. As a consequence, the description of the kinetics of the reaction in terms of average values was good enough for all practical purposes. From the pedagogical point of view, such a description misses the…

  6. Spectroscopic Chemical Analysis Methods and Apparatus

    NASA Technical Reports Server (NTRS)

    Hug, William F.; Reid, Ray D.

    2012-01-01

    This invention relates to non-contact spectroscopic methods and apparatus for performing chemical analysis and the ideal wavelengths and sources needed for this analysis. It employs deep ultraviolet (200- to 300-nm spectral range) electron-beam-pumped wide bandgap semiconductor lasers, incoherent wide bandgap semiconductor lightemitting devices, and hollow cathode metal ion lasers. Three achieved goals for this innovation are to reduce the size (under 20 L), reduce the weight [under 100 lb (.45 kg)], and reduce the power consumption (under 100 W). This method can be used in microscope or macroscope to provide measurement of Raman and/or native fluorescence emission spectra either by point-by-point measurement, or by global imaging of emissions within specific ultraviolet spectral bands. In other embodiments, the method can be used in analytical instruments such as capillary electrophoresis, capillary electro-chromatography, high-performance liquid chromatography, flow cytometry, and related instruments for detection and identification of unknown analytes using a combination of native fluorescence and/or Raman spectroscopic methods. This design provides an electron-beampumped semiconductor radiation-producing method, or source, that can emit at a wavelength (or wavelengths) below 300 nm, e.g. in the deep ultraviolet between about 200 and 300 nm, and more preferably less than 260 nm. In some variations, the method is to produce incoherent radiation, while in other implementations it produces laser radiation. In some variations, this object is achieved by using an AlGaN emission medium, while in other implementations a diamond emission medium may be used. This instrument irradiates a sample with deep UV radiation, and then uses an improved filter for separating wavelengths to be detected. This provides a multi-stage analysis of the sample. To avoid the difficulties related to producing deep UV semiconductor sources, a pumping approach has been developed that uses

  7. Different Models Used to Interpret Chemical Changes: Analysis of a Curriculum and Its Impact on French Students' Reasoning

    ERIC Educational Resources Information Center

    Kermen, Isabelle; Meheut, Martine

    2009-01-01

    We present an analysis of the new French curriculum on chemical changes describing the underlying models and highlighting their relations to the empirical level. The authors of the curriculum introduced a distinction between the chemical change of a chemical system and the chemical reactions that account for it. We specify the different roles of…

  8. Different Models Used to Interpret Chemical Changes: Analysis of a Curriculum and Its Impact on French Students' Reasoning

    ERIC Educational Resources Information Center

    Kermen, Isabelle; Meheut, Martine

    2009-01-01

    We present an analysis of the new French curriculum on chemical changes describing the underlying models and highlighting their relations to the empirical level. The authors of the curriculum introduced a distinction between the chemical change of a chemical system and the chemical reactions that account for it. We specify the different roles of…

  9. Tests of Level A Suits - Protection Against Chemical and Biological Warfare Agents and Simulants: Executive Summary

    DTIC Science & Technology

    1998-06-01

    Tests of Level A Suits – Protection Against Chemical and Biological Warfare Agents and Simulants: Executive Summary Richard B. Belmonte...AND SUBTITLE Test Results of Level A Suits – Protection Against Chemical and Biological Warfare Agents and Simulants: Executive Summary 5. FUNDING...words) Twelve Level A protective suits were tested for GB and HD permeation swatch testing using modified procedures of TOP

  10. Tests of Level B Suits - Protection Against Chemical and Biological Warfare Agents and Simulants: Executive Summary

    DTIC Science & Technology

    1999-04-01

    Tests of Level B Suits – Protection Against Chemical and Biological Warfare Agents and Simulants: Executive Summary Robert S. Lindsay April...Final; Jan 98 – Jun 98 4. TITLE AND SUBTITLE Tests of Level B Suits – Protection Against Chemical and Biological Warfare Agents and Simulants...Occupational Safety and Health Level B∗ suit designs were tested to assess their capability to protect in a chemical warfare agent

  11. Food Antioxidants: Chemical Insights at the Molecular Level.

    PubMed

    Galano, Annia; Mazzone, Gloria; Alvarez-Diduk, Ruslán; Marino, Tiziana; Alvarez-Idaboy, J Raúl; Russo, Nino

    2016-01-01

    In this review, we briefly summarize the reliability of the density functional theory (DFT)-based methods to accurately predict the main antioxidant properties and the reaction mechanisms involved in the free radical-scavenging reactions of chemical compounds present in food. The analyzed properties are the bond dissociation energies, in particular those involving OH bonds, electron transfer enthalpies, adiabatic ionization potentials, and proton affinities. The reaction mechanisms are hydrogen-atom transfer, proton-coupled electron transfer, radical adduct formation, single electron transfer, sequential electron proton transfer, proton-loss electron transfer, and proton-loss hydrogen-atom transfer. Furthermore, the chelating ability of these compounds and its role in decreasing or inhibiting the oxidative stress induced by Fe(III) and Cu(II) are considered. Comparisons between theoretical and experimental data confirm that modern theoretical tools are not only able to explain controversial experimental facts but also to predict chemical behavior.

  12. Source analysis of underground chemical explosions

    NASA Astrophysics Data System (ADS)

    Chiang, A.; Ford, S. R.; Pitarka, A.

    2016-12-01

    Several physical mechanisms have been proposed to explain the generation of S-waves from underground explosions, such as asymmetries in the source, release of tectonic pre-stress, interactions with the free-surface, and heterogeneities in the Earth. An accurate description of the explosion source processes is an important step towards understanding which of these plausible mechanisms are actively contributing to the generation of S-waves and under what conditions. In this study we investigate the sensitivity of far-field waveforms to seismic source mechanisms by comparing simulated and recorded data from underground chemical explosions performed during the Source Physics Experiment. We use both forward and inverse waveform modeling approaches to estimate the source properties of the explosions, and compare solutions using different velocity models and at different frequency bands and distances. 1D and 3D velocity models are used to characterize wave propagation between the source and receiver. The 3D velocity models are constructed using available geological and geophysical data, and ambient noise seismic tomography. The 3D Green's functions are computed using a numerical finite-difference approach. We will investigate the sensitivity of far-field ground motion to different levels of source complexities, such as a single isotropic source or complex sources with non-isotropic radiation in the frequency range of 0.5 to 6 Hz.

  13. ISS Expeditions 16 & 17: Chemical Analysis Results for Potable Water

    NASA Technical Reports Server (NTRS)

    Straub, John E., II; Plumlee, Debrah K.; Schultz, John R.

    2009-01-01

    During the twelve month span of Expeditions 16 and 17 beginning October of 2007, the chemical quality of the potable water onboard the International Space Station (ISS) was verified safe for crew consumption through the return and chemical analysis of water samples by the Water and Food Analytical Laboratory (WAFAL) at Johnson Space Center (JSC). Reclaimed cabin humidity condensate and Russian ground-supplied water were the principle sources of potable water and for the first time, European groundsupplied water was also available. Although water was transferred from Shuttle to ISS during Expeditions 16 and 17, no Shuttle potable water was consumed during this timeframe. A total of 12 potable water samples were collected using U.S. hardware during Expeditions 16 and 17 and returned on Shuttle flights 1E (STS122), 1JA (STS123), and 1J (STS124). The average sample volume was sufficient for complete chemical characterization to be performed. The results of JSC chemical analyses of these potable water samples are presented in this paper. The WAFAL also received potable water samples for analysis from the Russian side collected inflight with Russian hardware, as well as preflight samples of Rodnik potable water delivered to ISS on Russian Progress vehicles 28 to 30. Analytical results for these additional potable water samples are also reported and discussed herein. Although the potable water supplies available during Expeditions 16 and 17 were judged safe for crew consumption, a recent trending of elevated silver levels in the SVOZV water is a concern for longterm consumption and efforts are being made to lower these levels.

  14. ISS Expeditions 16 & 17: Chemical Analysis Results for Potable Water

    NASA Technical Reports Server (NTRS)

    Straub, John E., II; Plumlee, Debrah K.; Schultz, John R.

    2009-01-01

    During the twelve month span of Expeditions 16 and 17 beginning October of 2007, the chemical quality of the potable water onboard the International Space Station (ISS) was verified safe for crew consumption through the return and chemical analysis of water samples by the Water and Food Analytical Laboratory (WAFAL) at Johnson Space Center (JSC). Reclaimed cabin humidity condensate and Russian ground-supplied water were the principle sources of potable water and for the first time, European groundsupplied water was also available. Although water was transferred from Shuttle to ISS during Expeditions 16 and 17, no Shuttle potable water was consumed during this timeframe. A total of 12 potable water samples were collected using U.S. hardware during Expeditions 16 and 17 and returned on Shuttle flights 1E (STS122), 1JA (STS123), and 1J (STS124). The average sample volume was sufficient for complete chemical characterization to be performed. The results of JSC chemical analyses of these potable water samples are presented in this paper. The WAFAL also received potable water samples for analysis from the Russian side collected inflight with Russian hardware, as well as preflight samples of Rodnik potable water delivered to ISS on Russian Progress vehicles 28 to 30. Analytical results for these additional potable water samples are also reported and discussed herein. Although the potable water supplies available during Expeditions 16 and 17 were judged safe for crew consumption, a recent trending of elevated silver levels in the SVOZV water is a concern for longterm consumption and efforts are being made to lower these levels.

  15. Swedish chemical regulation: an overview and analysis.

    PubMed

    Löfstedt, Ragnar E

    2003-04-01

    This article begins with a review of the regulation of chemicals in Sweden over the past 30 years, focusing particularly on the 1997 Government Environmental Quality Bill, which called for a toxic-free society by the year 2020. The second part of the article analyzes why Sweden has taken this route. The third and final section discusses Sweden's present role in formulating present EU chemical regulation, such as the recent EU Chemical White Paper, and hypothesizes future impacts of Swedish chemical regulations on the EU itself.

  16. Chemical structure analysis of starch and cellulose derivatives.

    PubMed

    Mischnick, Petra; Momcilovic, Dane

    2010-01-01

    Starch and cellulose are the most abundant and important representatives of renewable biomass. Since the mid-19th century their properties have been changed by chemical modification for commercial and scientific purposes, and there substituted polymers have found a wide range of applications. However, the inherent polydispersity and supramolecular organization of starch and cellulose cause the products resulting from their modification to display high complexity. Chemical composition analysis of these mixtures is therefore a challenging task. Detailed knowledge on substitution patterns is fundamental for understanding structure-property relationships in modified cellulose and starch, and thus also for the improvement of reproducibility and rational design of properties. Substitution patterns resulting from kinetically or thermodynamically controlled reactions show certain preferences for the three available hydroxyl functions in (1→4)-linked glucans. Spurlin, seventy years ago, was the first to describe this in an idealized model, and nowadays this model has been extended and related to the next hierarchical levels, namely, the substituent distribution in and over the polymer chains. This structural complexity, with its implications for data interpretation, and the analytical approaches developed for its investigation are outlined in this article. Strategies and methods for the determination of the average degree of substitution (DS), monomer composition, and substitution patterns at the polymer level are presented and discussed with respect to their limitations and interpretability. Nuclear magnetic resonance spectroscopy, chromatography, capillary electrophoresis, and modern mass spectrometry (MS), including tandem MS, are the main instrumental techniques employed, in combination with appropriate sample preparation by chemical and enzymatic methods.

  17. Computational singular perturbation analysis of stochastic chemical systems with stiffness

    DOE PAGES

    Wang, Lijin; Han, Xiaoying; Cao, Yanzhao; ...

    2017-01-25

    Computational singular perturbation (CSP) is a useful method for analysis, reduction, and time integration of stiff ordinary differential equation systems. It has found dominant utility, in particular, in chemical reaction systems with a large range of time scales at continuum and deterministic level. On the other hand, CSP is not directly applicable to chemical reaction systems at micro or meso-scale, where stochasticity plays an non-negligible role and thus has to be taken into account. In this work we develop a novel stochastic computational singular perturbation (SCSP) analysis and time integration framework, and associated algorithm, that can be used to notmore » only construct accurately and efficiently the numerical solutions to stiff stochastic chemical reaction systems, but also analyze the dynamics of the reduced stochastic reaction systems. Furthermore, the algorithm is illustrated by an application to a benchmark stochastic differential equation model, and numerical experiments are carried out to demonstrate the effectiveness of the construction.« less

  18. Biomonitoring of pesticides by pine needles--chemical scoring, risk of exposure, levels and trends.

    PubMed

    Ratola, Nuno; Homem, Vera; Silva, José Avelino; Araújo, Rita; Amigo, José Manuel; Santos, Lúcia; Alves, Arminda

    2014-04-01

    Vegetation is a useful matrix for the quantification of atmospheric pollutants such as semi-volatile organic compounds (SVOCs). In particular, pine needles stand out as effective biomonitors due to the excellent uptake properties of their waxy layer. Having previously validated an original and reliable method to analyse pesticides in pine needles, our work team set the objective of this study to determine the levels of 18 pesticides in Pinus pinea needles collected in 12 different sampling sites in Portugal. These compounds were selected among a total of 70 pesticides by previous chemical scoring, developed to assess their probability to occur in the atmosphere. The risk of exposure was evaluated by the binomial chemical score/frequency of occurrence in the analysed samples. Levels and trends of the chemical families and target of the pesticides were obtained regarding the type of land occupation of the selected sites, including the use of advanced statistics (principal component analysis, PCA). Finally, some correlations with several characteristics of the sampling sites (population, energy consumption, meteorology, etc.) were also investigated. Copyright © 2014 Elsevier B.V. All rights reserved.

  19. Chemical analysis of human blood for assessment of environmental exposure to semivolatile organochlorine chemical contaminants.

    PubMed

    Bristol, D W; Crist, H L; Lewis, R G; MacLeod, K E; Sovocool, G W

    1982-01-01

    A chemical method for the quantitative analysis of organochlorine pesticide residues present in human blood was scaled-up to provide increased sensitivity and extended to include organochlorine industrial chemicals. Whole blood samples were extracted with hexane, concentrated, and analyzed without further cleanup by gas chromatography with electron capture detection. The methodology used was validated by conducting recovery studies at 1 and 10 ng/g (ppb) levels. Screening and confirmational analyses were performed by gas chromatography/mass spectrometry on samples collected from potentially exposed residents of the Love Canal area of Niagara Falls, New York and from volunteers in the Research Triangle Park area of North Carolina for 25 specific semivolatile organochlorine contaminants including chlorobenzene and chlorotoluene congeners, hexachloro-1,3-butadiene, pesticides, and polychlorinated biphenyls as Aroclor 1260. Dichlorobenzene, hexachlorobenzene, and beta-hexachlorocyclohexane residues fell in the range of 0.1 to 26 ppb in a high percentage of both the field and volunteer blood samples analyzed. Levels of other organochlorine compounds were either non-detectable or present in sub-ppb ranges.

  20. Level and Chemical Composition of Cryoglobulins in Schizophrenia

    NASA Astrophysics Data System (ADS)

    Khoyetsyan, Aren; Boyajyan, Anna; Melkumova, Maya

    The blood samples of 40 schizophrenic patients were tested for the presence of cryoglobulins (Cgs) and composition of Cgs was examined. The elevated levels of type III Cgs, containing complement components, were detected in all study subjects.

  1. Chemical analysis of molecular species through turbid medium.

    PubMed

    Arora, Rajan; Petrov, Georgi I; Yakovlev, Vladislav V; Scully, Marlan O

    2014-02-04

    Subsurface analysis of chemical species is imperative for biomedical diagnostics and imaging, homeland security, and pharmaceutical and other industries; however, the access to the object of interest is often obscured by an optically scattering medium which limits the ability to inspect the chemical composition of the sample. In this report, we employ coherent Raman microspectroscopy in a combination with a hierarchical cluster analysis to mitigate the effect of scattering and demonstrate the identification of multiple chemical species.

  2. CHEMICAL ANALYSIS METHODS FOR ATMOSPHERIC AEROSOL COMPONENTS

    EPA Science Inventory

    This chapter surveys the analytical techniques used to determine the concentrations of aerosol mass and its chemical components. The techniques surveyed include mass, major ions (sulfate, nitrate, ammonium), organic carbon, elemental carbon, and trace elements. As reported in...

  3. CHEMICAL ANALYSIS METHODS FOR ATMOSPHERIC AEROSOL COMPONENTS

    EPA Science Inventory

    This chapter surveys the analytical techniques used to determine the concentrations of aerosol mass and its chemical components. The techniques surveyed include mass, major ions (sulfate, nitrate, ammonium), organic carbon, elemental carbon, and trace elements. As reported in...

  4. Forecasting for energy and chemical decision analysis

    SciTech Connect

    Cazalet, E.G.

    1984-08-01

    This paper focuses on uncertainty and bias in forecasts used for major energy and chemical investment decisions. Probability methods for characterizing uncertainty in the forecast are reviewed. Sources of forecasting bias are classified based on the results of relevant psychology research. Examples are drawn from the energy and chemical industry to illustrate the value of explicit characterization of uncertainty and reduction of bias in forecasts.

  5. Chemical Engineering Data Analysis Made Easy with DataFit

    ERIC Educational Resources Information Center

    Brenner, James R.

    2006-01-01

    The outline for half of a one-credit-hour course in analysis of chemical engineering data is presented, along with a range of typical problems encountered later on in the chemical engineering curriculum that can be used to reinforce the data analysis skills learned in the course. This mini course allows students to be exposed to a variety of ChE…

  6. Microbiological and Chemical Analysis of Land Snails Commercialised in Sicily

    PubMed Central

    Cicero, Antonello; Giangrosso, Giuseppe; Cammilleri, Gaetano; Macaluso, Andrea; Currò, Vittoria; Galuppo, Lucia; Vargetto, Daniela; Vicari, Domenico

    2015-01-01

    In this study 160 samples of snails belonging to the species Helix aspersa maxima and Helix aspersa muller were examined for chemical and microbiological analysis. Samples came from Greece and Poland. Results showed mean concentration of cadmium (0.35±0.036 mg/kg) and lead (0.05±0.013 mg/kg) much higher than the limit of detection. Mercury levels in both species were not detected. Microbiological analysis revealed the absence of Salmonella spp. and Clostridium spp. in both examined species. E. coli and K. oxytoca were observed in Helix aspersa maxima and Helix aspersa muller. Furthermore, one case of fungi positivity in samples of Helix aspersa muller was found. The reported investigations highlight the need to create and adopt a reference legislation to protect the health of consumers. PMID:27800385

  7. Chemical Components of Cells at the Microscopic Level.

    ERIC Educational Resources Information Center

    Freeman, H. E.

    1985-01-01

    Thin slices of potato can be used to demonstrate the presence of protein, carbohydrates, and nucleic acids at the cellular level. Procedures and materials are provided for these simple tests. Also indicates that the presence of fat can be readily seen by staining avocado with Sudan red or Sudan black. (Author/DH)

  8. Chemical Components of Cells at the Microscopic Level.

    ERIC Educational Resources Information Center

    Freeman, H. E.

    1985-01-01

    Thin slices of potato can be used to demonstrate the presence of protein, carbohydrates, and nucleic acids at the cellular level. Procedures and materials are provided for these simple tests. Also indicates that the presence of fat can be readily seen by staining avocado with Sudan red or Sudan black. (Author/DH)

  9. Establishing the level of safety concern for chemicals in food without the need for toxicity testing.

    PubMed

    Schilter, Benoît; Benigni, Romualdo; Boobis, Alan; Chiodini, Alessandro; Cockburn, Andrew; Cronin, Mark T D; Lo Piparo, Elena; Modi, Sandeep; Thiel, Anette; Worth, Andrew

    2014-03-01

    There is demand for methodologies to establish levels of safety concern associated with dietary exposures to chemicals for which no toxicological data are available. In such situations, the application of in silico methods appears promising. To make safety statement requires quantitative predictions of toxicological reference points such as no observed adverse effect level and carcinogenic potency for DNA-reacting chemicals. A decision tree (DT) has been developed to aid integrating exposure information and predicted toxicological reference points obtained with quantitative structure activity relationship ((Q)SAR) software and read across techniques. The predicted toxicological values are compared with exposure to obtain margins of exposure (MoE). The size of the MoE defines the level of safety concern and should account for a number of uncertainties such as the classical interspecies and inter-individual variability as well as others determined on a case by case basis. An analysis of the uncertainties of in silico approaches together with results from case studies suggest that establishing safety concern based on application of the DT is unlikely to be significantly more uncertain than based on experimental data. The DT makes a full use of all data available, ensuring an adequate degree of conservatism. It can be used when fast decision making is required. Copyright © 2013 ILSI Europe. Published by Elsevier Inc. All rights reserved.

  10. From Common Sense Concepts to Scientifically Conditioned Concepts of Chemical Bonding: An Historical and Textbook Approach Designed to Address Learning and Teaching Issues at the Secondary School Level

    ERIC Educational Resources Information Center

    Croft, Michael; de Berg, Kevin

    2014-01-01

    This paper selects six key alternative conceptions identified in the literature on student understandings of chemical bonding and illustrates how a historical analysis and a textbook analysis can inform these conceptions and lead to recommendations for improving the teaching and learning of chemical bonding at the secondary school level. The…

  11. From Common Sense Concepts to Scientifically Conditioned Concepts of Chemical Bonding: An Historical and Textbook Approach Designed to Address Learning and Teaching Issues at the Secondary School Level

    ERIC Educational Resources Information Center

    Croft, Michael; de Berg, Kevin

    2014-01-01

    This paper selects six key alternative conceptions identified in the literature on student understandings of chemical bonding and illustrates how a historical analysis and a textbook analysis can inform these conceptions and lead to recommendations for improving the teaching and learning of chemical bonding at the secondary school level. The…

  12. Level of chemical and microbiological contaminations in chili bo (paste).

    PubMed

    Zaini, Nurul Aqilah Mohd; Harith, Hanis Hazeera; Olusesan, Akanbi Taiwo; Zulkifli, Anwarul Hidayah; Bakar, Fatimah Abu; Osman, Azizah; Hamid, Azizah Abd; Saari, Nazamid

    2010-03-01

    The objective of this study was to determine the level of preservatives and microbiological loads in various brands of commercially available chili bo (paste). Fifteen different brands of chili bo obtained from the local market and hypermarkets were analyzed for pH, moisture and benzoic acid content, microbiological loads (aerobic, anaerobic, aerobic spores, and fungi), and thermophilic microorganisms. Results showed that both moisture content and pH vary among samples. The concentrations of benzoic acid detected in chili bo were found to be in the range of 537 to 5,435 mg/kg. Nine of fifteen brands were found to exceed the maximum level permitted by the Malaysian Food Law in accordance with the Codex Alimentarius (1,000 mg/kg for benzoic acid). An apparent correlation between benzoic acid concentration and microbiological loads present in the chili bo was observed. The microbiological loads were found to be relatively low in the end products containing high amounts of benzoic acid. The heat-resistant (70 to 80 degrees C) microorganisms present in chili bo were identified as Ochrobacterum tritici, Stenotrophomonas rhizophila, Microbacterium maritypicum, Roseomonas spp., CDC group II-E subgroup A, Flavimonas oryzihabitans, and Pseudomonas aeruginosa, with M. maritypicum being the most frequently found (in 9 of 15 samples) microorganism. Most of these identified microorganisms were not known to cause foodborne illnesses.

  13. Fatty acid composition and its association with chemical and sensory analysis of boar taint.

    PubMed

    Liu, Xiaoye; Trautmann, Johanna; Wigger, Ruth; Zhou, Guanghong; Mörlein, Daniel

    2017-09-15

    A certain level of disagreement between the chemical analysis of androstenone and skatole and the human perception of boar taint has been found in many studies. Here we analyze whether the fatty acid composition can explain such inconsistency between sensory evaluation and chemical analysis of boar taint compounds. Therefore, back fat samples (n=143) were selected according to their sensory evaluation by a 10-person sensory panel, and the chemical analysis (stable isotope dilution analysis with headspace solid-phase microextraction and gas chromatography-mass spectrometry) of androstenone and skatole. Subsequently a quantification of fatty acids using gas chromatography-flame ionization detection was conducted. The correlation analyses revealed that several fatty acids are significantly correlated with androstenone, skatole, and the sensory rating. However, multivariate analyses (principal component analysis) revealed no explanation of the fatty acid composition with respect to the (dis-)agreement between sensory and chemical analysis. Copyright © 2017 Elsevier Ltd. All rights reserved.

  14. Chemical supply chain modeling for analysis of homeland security events

    SciTech Connect

    Ehlen, Mark A.; Sun, Amy C.; Pepple, Mark A.; Eidson, Eric D.; Jones, Brian S.

    2013-09-06

    The potential impacts of man-made and natural disasters on chemical plants, complexes, and supply chains are of great importance to homeland security. To be able to estimate these impacts, we developed an agent-based chemical supply chain model that includes: chemical plants with enterprise operations such as purchasing, production scheduling, and inventories; merchant chemical markets, and multi-modal chemical shipments. Large-scale simulations of chemical-plant activities and supply chain interactions, running on desktop computers, are used to estimate the scope and duration of disruptive-event impacts, and overall system resilience, based on the extent to which individual chemical plants can adjust their internal operations (e.g., production mixes and levels) versus their external interactions (market sales and purchases, and transportation routes and modes). As a result, to illustrate how the model estimates the impacts of a hurricane disruption, a simple example model centered on 1,4-butanediol is presented.

  15. Sampling and physico-chemical analysis of precipitation: a review.

    PubMed

    Krupa, Sagar V

    2002-01-01

    Wet deposition is one of two processes governing the transfer of beneficial and toxic chemicals from the atmosphere on to surfaces. Since the early 1970s, numerous investigators have sampled and analyzed precipitation for their chemical constituents, in the context of "acidic rain" and related atmospheric processes. Since then, significant advances have been made in our understanding of how to sample rain, cloud and fog water to preserve their physico-chemical integrity prior to analyses. Since the 1970s large-scale precipitation sampling networks have been in operation to broadly address regional and multi-regional issues. However, in examining the results from such efforts at a site-specific level, concerns have been raised about the accuracy and precision of the information gathered. There is mounting evidence to demonstrate the instability of precipitation samples (e.g. with N species) that have been subjected to prolonged ambient or field conditions. At the present time precipitation sampling procedures allow unrefrigerated or refrigerated collection of wet deposition from individual events, sequential fractions within events, in situ continuous chemical analyses in the field and even sampling of single or individual rain, cloud and fog droplets. Similarly analytical procedures of precipitation composition have advanced from time-consuming methods to rapid and simultaneous analyses of major anions and cations, from bulk samples to single droplets. For example, analytical techniques have evolved from colorimetry to ion chromatography to capillary electrophoresis. Overall, these advances allow a better understanding of heterogeneous reactions and atmospheric pollutant scavenging processes by precipitation. In addition, from an environmental perspective, these advances allow better quantification of semi-labile (e.g. NH4+, frequently its deposition values are underestimated) or labile species [e.g. S (IV)] in precipitation and measurements of toxic chemicals such

  16. Environmental analysis of the chemical release module. [space shuttle payload

    NASA Technical Reports Server (NTRS)

    Heppner, J. P.; Dubin, M.

    1980-01-01

    The environmental analysis of the Chemical Release Module (a free flying spacecraft deployed from the space shuttle to perform chemical release experiments) is reviewed. Considerations of possible effects of the injectants on human health, ionosphere, weather, ground based optical astronomical observations, and satellite operations are included. It is concluded that no deleterious environmental effects of widespread or long lasting nature are anticipated from chemical releases in the upper atmosphere of the type indicated for the program.

  17. Theory, Image Simulation, and Data Analysis of Chemical Release Experiments

    NASA Technical Reports Server (NTRS)

    Wescott, Eugene M.

    1994-01-01

    The final phase of Grant NAG6-1 involved analysis of physics of chemical releases in the upper atmosphere and analysis of data obtained on previous NASA sponsored chemical release rocket experiments. Several lines of investigation of past chemical release experiments and computer simulations have been proceeding in parallel. This report summarizes the work performed and the resulting publications. The following topics are addressed: analysis of the 1987 Greenland rocket experiments; calculation of emission rates for barium, strontium, and calcium; the CRIT 1 and 2 experiments (Collisional Ionization Cross Section experiments); image calibration using background stars; rapid ray motions in ionospheric plasma clouds; and the NOONCUSP rocket experiments.

  18. Theory, Image Simulation, and Data Analysis of Chemical Release Experiments

    SciTech Connect

    Wescott, E.M.

    1994-04-01

    The final phase of Grant NAG6-1 involved analysis of physics of chemical releases in the upper atmosphere and analysis of data obtained on previous NASA sponsored chemical release rocket experiments. Several lines of investigation of past chemical release experiments and computer simulations have been proceeding in parallel. This report summarizes the work performed and the resulting publications. The following topics are addressed: analysis of the 1987 Greenland rocket experiments; calculation of emission rates for barium, strontium, and calcium; the CRIT 1 and 2 experiments (Collisional Ionization Cross Section experiments); image calibration using background stars; rapid ray motions in ionospheric plasma clouds; and the NOONCUSP rocket experiments.

  19. Quantifying chemical reactions by using mixing analysis.

    PubMed

    Jurado, Anna; Vázquez-Suñé, Enric; Carrera, Jesús; Tubau, Isabel; Pujades, Estanislao

    2015-01-01

    This work is motivated by a sound understanding of the chemical processes that affect the organic pollutants in an urban aquifer. We propose an approach to quantify such processes using mixing calculations. The methodology consists of the following steps: (1) identification of the recharge sources (end-members) and selection of the species (conservative and non-conservative) to be used, (2) identification of the chemical processes and (3) evaluation of mixing ratios including the chemical processes. This methodology has been applied in the Besòs River Delta (NE Barcelona, Spain), where the River Besòs is the main aquifer recharge source. A total number of 51 groundwater samples were collected from July 2007 to May 2010 during four field campaigns. Three river end-members were necessary to explain the temporal variability of the River Besòs: one river end-member is from the wet periods (W1) and two are from dry periods (D1 and D2). This methodology has proved to be useful not only to compute the mixing ratios but also to quantify processes such as calcite and magnesite dissolution, aerobic respiration and denitrification undergone at each observation point.

  20. Single-Level and Multilevel Mediation Analysis

    ERIC Educational Resources Information Center

    Tofighi, Davood; Thoemmes, Felix

    2014-01-01

    Mediation analysis is a statistical approach used to examine how the effect of an independent variable on an outcome is transmitted through an intervening variable (mediator). In this article, we provide a gentle introduction to single-level and multilevel mediation analyses. Using single-level data, we demonstrate an application of structural…

  1. Single-Level and Multilevel Mediation Analysis

    ERIC Educational Resources Information Center

    Tofighi, Davood; Thoemmes, Felix

    2014-01-01

    Mediation analysis is a statistical approach used to examine how the effect of an independent variable on an outcome is transmitted through an intervening variable (mediator). In this article, we provide a gentle introduction to single-level and multilevel mediation analyses. Using single-level data, we demonstrate an application of structural…

  2. Alpha particle backscattering measurements used for chemical analysis of surfaces

    NASA Technical Reports Server (NTRS)

    Patterson, J. H.

    1967-01-01

    Alpha particle backscattering performs a chemical analysis of surfaces. The apparatus uses a curium source and a semiconductor detector to determine the energy spectrum of the particles. This in turn determines the chemical composition of the surface after calibration to known samples.

  3. Chemical properties and methods of analysis of refractory compounds

    NASA Technical Reports Server (NTRS)

    Samsonov, G. V. (Editor); Frantsevich, I. N. (Editor); Yeremenko, V. N. (Editor); Nazarchuk, T. N. (Editor); Popova, O. I. (Editor)

    1978-01-01

    Reactions involving refractory metals and the alloys based on them are discussed. Chemical, electrochemical, photometric, spectrophotometric, and X-ray analysis are among the methods described for analyzing the results of the reactions and for determining the chemical properties of these materials.

  4. PROJECTING POPULATION-LEVEL RESPONSES OF MYSIDS EXPOSED TO AN ENDOCRINE DISRUPTING CHEMICAL

    EPA Science Inventory

    Raimondo, Sandy and Charles L. McKenney, Jr. Submitted. Projecting Population-Level Responses of Mysids Exposed to an Endocrine-Disrupting Chemical. Integr. Comp. Biol. 23 p. (ERL,GB 1203).

    To fully understand the implications of a chemical's effect on the conservation of...

  5. PROJECTING POPULATION-LEVEL RESPONSES OF MYSIDS EXPOSED TO AN ENDOCRINE DISRUPTING CHEMICAL

    EPA Science Inventory

    Raimondo, Sandy and Charles L. McKenney, Jr. Submitted. Projecting Population-Level Responses of Mysids Exposed to an Endocrine-Disrupting Chemical. Integr. Comp. Biol. 23 p. (ERL,GB 1203).

    To fully understand the implications of a chemical's effect on the conservation of...

  6. Exergy analysis of a chemical metallurgical process

    NASA Astrophysics Data System (ADS)

    Morris, D. R.; Steward, F. R.

    1984-12-01

    The concept of available work or exergy is used to develop an expression from which the causes of exergy losses in a chemical reactor are identified. The concept is illustrated by application to a lead blast furnace. The performance of the sinter plant and the lead smelter are assessed by the same procedures. The possibilities of exergy recovery are discussed and a heat pump installation is described. The advantages of the exergy method of process assessment relative to the traditional heat balance are discussed.

  7. Instrument performs nondestructive chemical analysis, data can be telemetered

    NASA Technical Reports Server (NTRS)

    Turkevich, A.

    1965-01-01

    Instrument automatically performs a nondestructive chemical analysis of surfaces and transmits the data in the form of electronic signals. It employs solid-state nuclear particle detectors with a charged nuclear particle source and an electronic pulse-height analyzer.

  8. SYSTEMS CHEMICAL ANALYSIS OF PETROLEUM POLLUTANTS

    EPA Science Inventory

    The application of an established mathematical treatment useful for the characterization and identification of petroleum pollutants is described. Using discriminant analysis of relevant infrared spectrophotometric data, 99% of numerous known and unknown oil samples have been corr...

  9. Improved inhalation technology for setting safe exposure levels for workplace chemicals

    NASA Technical Reports Server (NTRS)

    Stuart, Bruce O.

    1993-01-01

    Threshold Limit Values recommended as allowable air concentrations of a chemical in the workplace are often based upon a no-observable-effect-level (NOEL) determined by experimental inhalation studies using rodents. A 'safe level' for human exposure must then be estimated by the use of generalized safety factors in attempts to extrapolate from experimental rodents to man. The recent development of chemical-specific physiologically-based toxicokinetics makes use of measured physiological, biochemical, and metabolic parameters to construct a validated model that is able to 'scale-up' rodent response data to predict the behavior of the chemical in man. This procedure is made possible by recent advances in personal computer software and the emergence of appropriate biological data, and provides an analytical tool for much more reliable risk evaluation and airborne chemical exposure level setting for humans.

  10. Chemical control over the energy-level alignment in a two-terminal junction.

    PubMed

    Yuan, Li; Franco, Carlos; Crivillers, Núria; Mas-Torrent, Marta; Cao, Liang; Sangeeth, C S Suchand; Rovira, Concepció; Veciana, Jaume; Nijhuis, Christian A

    2016-07-26

    The energy-level alignment of molecular transistors can be controlled by external gating to move molecular orbitals with respect to the Fermi levels of the source and drain electrodes. Two-terminal molecular tunnelling junctions, however, lack a gate electrode and suffer from Fermi-level pinning, making it difficult to control the energy-level alignment of the system. Here we report an enhancement of 2 orders of magnitude of the tunnelling current in a two-terminal junction via chemical molecular orbital control, changing chemically the molecular component between a stable radical and its non-radical form without altering the supramolecular structure of the junction. Our findings demonstrate that the energy-level alignment in self-assembled monolayer-based junctions can be regulated by purely chemical modifications, which seems an attractive alternative to control the electrical properties of two-terminal junctions.

  11. Chemical control over the energy-level alignment in a two-terminal junction

    PubMed Central

    Yuan, Li; Franco, Carlos; Crivillers, Núria; Mas-Torrent, Marta; Cao, Liang; Sangeeth, C. S. Suchand; Rovira, Concepció; Veciana, Jaume; Nijhuis, Christian A.

    2016-01-01

    The energy-level alignment of molecular transistors can be controlled by external gating to move molecular orbitals with respect to the Fermi levels of the source and drain electrodes. Two-terminal molecular tunnelling junctions, however, lack a gate electrode and suffer from Fermi-level pinning, making it difficult to control the energy-level alignment of the system. Here we report an enhancement of 2 orders of magnitude of the tunnelling current in a two-terminal junction via chemical molecular orbital control, changing chemically the molecular component between a stable radical and its non-radical form without altering the supramolecular structure of the junction. Our findings demonstrate that the energy-level alignment in self-assembled monolayer-based junctions can be regulated by purely chemical modifications, which seems an attractive alternative to control the electrical properties of two-terminal junctions. PMID:27456200

  12. Associations between levels of serum perfluorinated chemicals and adiponectin in a young hypertension cohort in Taiwan.

    PubMed

    Lin, Chien-Yu; Wen, Li Li; Lin, Lian-Yu; Wen, Ting-Wen; Lien, Guang-Wen; Chen, Chia-Yang; Hsu, Sandy H J; Chien, Kuo-Liong; Sung, Fung-Chang; Chen, Pau-Chung; Su, Ta-Chen

    2011-12-15

    In animals, perfluorinated chemicals (PFCs), specifically perfluorooctanoic acid (PFOA) and perfluorooctane sulfate (PFOS), function as peroxisome proliferator-activated receptor (PPAR) alpha agonists. However, the relevance of animal (primarily rodent) data to humans is unresolved. While plasma adiponectin level is very responsive to PPAR gamma agonist drugs, it has not been determined whether adiponectin level is related to serum PFCs concentrations. In the present study, 287 subjects (12-30 years of age) were recruited to determine the relationship between serum level of PFCs and serum level of adiponectin. The results showed males had higher serum PFOS concentrations than females and that those with metabolic syndrome had lower serum PFOA than controls. Besides, it showed regional elevations of the perfluoroundecanoic acid (PFUA) (median concentration: 7.11 ng/mL) in the study subjects. No relationship of PFOA, PFOS, PFUA, and the sum of all four PFCs was found to glucose homeostasis, adiponectin level, lipid profile, and inflammatory markers. The median and the range of perfluorononanoic acid (PFNA) concentration (in ng/mL; for four categories corresponding to the <50, 50-74, 75-89, and ≥90th percentiles) were 0.38 (0.38-1.68), 3.22 (1.73-4.65), 5.85 (4.75-8.29), 10.56 (8.40-25.40), respectively. After controlling for confounding factors, multiple linear regression analysis revealed that the mean natural log-transformed level of adiponectin increased significantly across categories of PFNA (in ng/mL; 8.78, 8.73, 9.06, 9.36; P for trend = 0.010 in the full model). In conclusion, higher serum PFNA concentration is associated with elevated serum adiponectin concentration.

  13. Methods for Chemical Analysis of Fresh Waters.

    ERIC Educational Resources Information Center

    Golterman, H. L.

    This manual, one of a series prepared for the guidance of research workers conducting studies as part of the International Biological Programme, contains recommended methods for the analysis of fresh water. The techniques are grouped in the following major sections: Sample Taking and Storage; Conductivity, pH, Oxidation-Reduction Potential,…

  14. Methods for Chemical Analysis of Fresh Waters.

    ERIC Educational Resources Information Center

    Golterman, H. L.

    This manual, one of a series prepared for the guidance of research workers conducting studies as part of the International Biological Programme, contains recommended methods for the analysis of fresh water. The techniques are grouped in the following major sections: Sample Taking and Storage; Conductivity, pH, Oxidation-Reduction Potential,…

  15. Electron Spectroscopy: Applications for Chemical Analysis

    ERIC Educational Resources Information Center

    Heercules, David M.

    2004-01-01

    The development of XPS as an effective method for surface analysis during the period 1964-1977 is presented. The study shows that unlike other surface methods, XPS data can be obtained for both conductors and insulators and a variety of samples can be handled effectively, which is one of the major reasons for the popularity of the technique.

  16. Chemical analysis of individual mammalian cells

    SciTech Connect

    Tan, W.; Yeung, E.S.

    1994-12-31

    The extremely small size of mammalian cells creates an unusual challenge for the analytical chemist, both in terms of separation and detection. Under a microscope, it is possible to confirm the injection of individual cells such as erythrocyte into capillaries with 10-{mu}m i.d. by hydrostatic pressure. The ionic contents can then be separated by capillary electrophoresis after the cell lyses. Enzymes at the zeptomole level can be monitored by on-column fluorescence enzyme assay. On-column particle-counting immunoassay can be applied to a broad range of analytes (antigens), also at the zeptomole level. The authors report here the simultaneous determination of the amounts of glucose-6-phosphate dehydrogenase (G6PDH) and their activities in individual erythrocytes by using a combination of the two detection schemes. Insights into the degradation of proteins as a function of cell age can be derived.

  17. Analysis of Sea Level Rise in Action

    NASA Astrophysics Data System (ADS)

    Gill, K. M.; Huang, T.; Quach, N. T.; Boening, C.

    2016-12-01

    NASA's Sea Level Change Portal provides scientists and the general public with "one-stop" source for current sea level change information and data. Sea Level Rise research is a multidisciplinary research and in order to understand its causes, scientists must be able to access different measurements and to be able to compare them. The portal includes an interactive tool, called the Data Analysis Tool (DAT), for accessing, visualizing, and analyzing observations and models relevant to the study of Sea Level Rise. Using NEXUS, an open source, big data analytic technology developed at the Jet Propulsion Laboratory, the DAT is able provide user on-the-fly data analysis on all relevant parameters. DAT is composed of three major components: A dedicated instance of OnEarth (a WMTS service), NEXUS deep data analytic platform, and the JPL Common Mapping Client (CMC) for web browser based user interface (UI). Utilizing the global imagery, a user is capable of browsing the data in a visual manner and isolate areas of interest for further study. The interfaces "Analysis" tool provides tools for area or point selection, single and/or comparative dataset selection, and a range of options, algorithms, and plotting. This analysis component utilizes the Nexus cloud computing platform to provide on-demand processing of the data within the user-selected parameters and immediate display of the results. A RESTful web API is exposed for users comfortable with other interfaces and who may want to take advantage of the cloud computing capabilities. This talk discuss how DAT enables on-the-fly sea level research. The talk will introduce the DAT with an end-to-end tour of the tool with exploration and animating of available imagery, a demonstration of comparative analysis and plotting, and how to share and export data along with images for use in publications/presentations. The session will cover what kind of data is available, what kind of analysis is possible, and what are the outputs.

  18. Prioritizing Chemicals and Data Requirements for Screening-Level Exposure and Risk Assessment

    PubMed Central

    Brown, Trevor N.; Wania, Frank; Breivik, Knut; McLachlan, Michael S.

    2012-01-01

    Background: Scientists and regulatory agencies strive to identify chemicals that may cause harmful effects to humans and the environment; however, prioritization is challenging because of the large number of chemicals requiring evaluation and limited data and resources. Objectives: We aimed to prioritize chemicals for exposure and exposure potential and obtain a quantitative perspective on research needs to better address uncertainty in screening assessments. Methods: We used a multimedia mass balance model to prioritize > 12,000 organic chemicals using four far-field human exposure metrics. The propagation of variance (uncertainty) in key chemical information used as model input for calculating exposure metrics was quantified. Results: Modeled human concentrations and intake rates span approximately 17 and 15 orders of magnitude, respectively. Estimates of exposure potential using human concentrations and a unit emission rate span approximately 13 orders of magnitude, and intake fractions span 7 orders of magnitude. The actual chemical emission rate contributes the greatest variance (uncertainty) in exposure estimates. The human biotransformation half-life is the second greatest source of uncertainty in estimated concentrations. In general, biotransformation and biodegradation half-lives are greater sources of uncertainty in modeled exposure and exposure potential than chemical partition coefficients. Conclusions: Mechanistic exposure modeling is suitable for screening and prioritizing large numbers of chemicals. By including uncertainty analysis and uncertainty in chemical information in the exposure estimates, these methods can help identify and address the important sources of uncertainty in human exposure and risk assessment in a systematic manner. PMID:23008278

  19. Pretest uncertainty analysis for chemical rocket engine tests

    NASA Technical Reports Server (NTRS)

    Davidian, Kenneth J.

    1987-01-01

    A parametric pretest uncertainty analysis has been performed for a chemical rocket engine test at a unique 1000:1 area ratio altitude test facility. Results from the parametric study provide the error limits required in order to maintain a maximum uncertainty of 1 percent on specific impulse. Equations used in the uncertainty analysis are presented.

  20. Reducing levels of toxic chemicals in cigarette smoke: a new Healthy People 2010 objective.

    PubMed

    Richter, Patricia; Pechacek, Terry; Swahn, Monica; Wagman, Victoria

    2008-01-01

    We developed and implemented a national surveillance system to monitor and reduce the levels of toxicchemicals in tobacco smoke. A developmental Healthy People 2010 (HP 2010) objective was revised to report on levels of three categories of chemicals--tobacco-specific nitrosamines, polyaromatic hydrocarbons, and volatile organic compounds--in the smoke of leading U.S. cigarette brands. Unit-based sales-weighted average levels were calculated for each chemical category. The target for the new HP 2010 objective is a 10% reduction in unit-based sales-weighted average levels of each chemical category. The Centers for Disease Control and Prevention provided the baseline, target data, and laboratory analyses. A national data source, national baseline data, and target were presented to the Healthy People Steering Committee during 2005 Midcourse Review. Approval of the revised objective initiated the surveillance of three major classes of toxic chemicals in cigarette smoke. The approved objective provides a feasible, innovative approach for monitoring and supporting measurable population-based reductions in levels of toxic and carcinogenic chemicals in tobacco smoke.

  1. Modular verification of chemical reaction network encodings via serializability analysis

    PubMed Central

    Lakin, Matthew R.; Stefanovic, Darko; Phillips, Andrew

    2015-01-01

    Chemical reaction networks are a powerful means of specifying the intended behaviour of synthetic biochemical systems. A high-level formal specification, expressed as a chemical reaction network, may be compiled into a lower-level encoding, which can be directly implemented in wet chemistry and may itself be expressed as a chemical reaction network. Here we present conditions under which a lower-level encoding correctly emulates the sequential dynamics of a high-level chemical reaction network. We require that encodings are transactional, such that their execution is divided by a “commit reaction” that irreversibly separates the reactant-consuming phase of the encoding from the product-generating phase. We also impose restrictions on the sharing of species between reaction encodings, based on a notion of “extra tolerance”, which defines species that may be shared between encodings without enabling unwanted reactions. Our notion of correctness is serializability of interleaved reaction encodings, and if all reaction encodings satisfy our correctness properties then we can infer that the global dynamics of the system are correct. This allows us to infer correctness of any system constructed using verified encodings. As an example, we show how this approach may be used to verify two- and four-domain DNA strand displacement encodings of chemical reaction networks, and we generalize our result to the limit where the populations of helper species are unlimited. PMID:27325906

  2. Modular verification of chemical reaction network encodings via serializability analysis.

    PubMed

    Lakin, Matthew R; Stefanovic, Darko; Phillips, Andrew

    2016-06-13

    Chemical reaction networks are a powerful means of specifying the intended behaviour of synthetic biochemical systems. A high-level formal specification, expressed as a chemical reaction network, may be compiled into a lower-level encoding, which can be directly implemented in wet chemistry and may itself be expressed as a chemical reaction network. Here we present conditions under which a lower-level encoding correctly emulates the sequential dynamics of a high-level chemical reaction network. We require that encodings are transactional, such that their execution is divided by a "commit reaction" that irreversibly separates the reactant-consuming phase of the encoding from the product-generating phase. We also impose restrictions on the sharing of species between reaction encodings, based on a notion of "extra tolerance", which defines species that may be shared between encodings without enabling unwanted reactions. Our notion of correctness is serializability of interleaved reaction encodings, and if all reaction encodings satisfy our correctness properties then we can infer that the global dynamics of the system are correct. This allows us to infer correctness of any system constructed using verified encodings. As an example, we show how this approach may be used to verify two- and four-domain DNA strand displacement encodings of chemical reaction networks, and we generalize our result to the limit where the populations of helper species are unlimited.

  3. Terahertz Chemical Analysis of Exhaled Human Breath - Broad Essay of Chemicals

    NASA Astrophysics Data System (ADS)

    Branco, Daniela R.; Fosnight, Alyssa M.; Thomas, Jessica R.; Medvedev, Ivan R.

    2013-06-01

    Approximately 3000 chemicals are thought to be present in human breath. Of these chemicals, many are considered typical of exhaled air. Yet, others can allude to different disease pathologies. The detection of chemicals in breath could have many practical purposes in medicine and provide a noninvasive means of diagnostics. We have previously reported on detection of ethanol, methanol, and acetone in exhaled human breath using a novel sub-millimeter/THz spectroscopic approach. This paper reports on our most recent study. A tentative list has been made of approximately 20 chemicals previously found in breath using other methods. Though many of these chemicals are only expressed in samples from donors with certain pathologies, at the time of this submission we are able to detect and quantitatively measure acetaldehyde and dimethyl sulfide in the breath of several healthy donors. Additional tentatively identified chemicals have been seen using this approach. This presentation will explain our experimental procedures and present our most recent results in THz breath analysis. Prospects, challenges and future plans will be outlined and discussed.

  4. International Research Project on the Effects of Chemical Ageing of Polymers on Performance Properties: Chemical and Thermal Analysis

    NASA Technical Reports Server (NTRS)

    Bulluck, J. W.; Rushing, R. A.

    1996-01-01

    Work during the past six months has included significant research in several areas aimed at further clarification of the aging and chemical failure mechanism of thermoplastics (PVDF or Tefzel) pipes. Among the areas investigated were the crystallinity changes associated with both the Coflon and Tefzel after various simulated environmental exposures using X-ray diffraction analysis. We have found that significant changes in polymer crystallinity levels occur as a function of the exposures. These crystallinity changes may have important consequences on the fracture, fatigue, tensile, and chemical resistance of the materials. We have also noted small changes in the molecular weight distribution. Again these changes may result in variations in the mechanical and chemical properties in the material. We conducted numerous analytical studies with methods including X-ray Diffraction, Gel Permeation Chromatography, Fourier Transform Infrared Spectroscopy, Ultra- Violet Scanning Analysis, GC/Mass Spectrometry, Differential Scanning Calorimetry and Thermomechanical Analysis. In the ultra-violet analysis we noted the presence of an absorption band indicative of triene formation. We investigated a number of aged samples of both Tefzel and Coflon that were forwarded from MERL. We also cast films at SWT and subjected these films to a refluxing methanol 1% ethylene diamine solution. An updated literature search was conducted using Dialog and DROLLS to identify any new papers that may have been published in the open literature since the start of this project. The updated literature search and abstracts are contained in the Appendix section of this report.

  5. Preparation of wafer-level glass cavities by a low-cost chemical foaming process (CFP).

    PubMed

    Shang, Jintang; Chen, Boyin; Lin, Wei; Wong, Ching-Ping; Zhang, Di; Xu, Chao; Liu, Junwen; Huang, Qing-An

    2011-04-21

    A novel foaming process-chemical foaming process (CFP)-using foaming agents to fabricate wafer-level micro glass cavities including channels and bubbles was investigated. The process consists of the following steps sequentially: (1) shallow cavities were fabricated by a wet etching on a silicon wafer; (2) powders of a proper foaming agent were placed in a silicon cavity, named 'mother cavity', on the etched silicon surface; (3) the silicon cavities were sealed with a glass wafer by anodic bonding; (4) the bonded wafers were heated to above the softening point of the glass, and baked for several minutes, when the gas released by the decomposition of the foaming agent in the 'mother cavity' went into the other sealed interconnected silicon cavities to foam the softened glass into cylindrical channels named 'daughter channels', or spherical bubbles named 'son bubbles'. Results showed that wafer-level micro glass cavities with smooth wall surfaces were achieved successfully without contamination by the CFP. A model for the CFP was proposed to predict the final shape of the glass cavity. Experimental results corresponded with model predictions. The CFP provides a low-cost avenue to preparation of micro glass cavities of high quality for applications such as micro-reactors, micro total analysis systems (μTAS), analytical and bio-analytical applications, and MEMS packaging.

  6. From Common Sense Concepts to Scientifically Conditioned Concepts of Chemical Bonding: An Historical and Textbook Approach Designed to Address Learning and Teaching Issues at the Secondary School Level

    NASA Astrophysics Data System (ADS)

    Croft, Michael; de Berg, Kevin

    2014-09-01

    This paper selects six key alternative conceptions identified in the literature on student understandings of chemical bonding and illustrates how a historical analysis and a textbook analysis can inform these conceptions and lead to recommendations for improving the teaching and learning of chemical bonding at the secondary school level. The historical analysis and the textbook analysis focus on the concepts of charge, octet, electron pair, ionic, covalent and metallic bonding. Finally, a table of recommendations is made for teacher and student in the light of four fundamental questions and the six alternative conceptions to enhance the quality of the curriculum resources available and the level of student engagement.

  7. Document authentication at molecular levels using desorption atmospheric pressure chemical ionization mass spectrometry imaging.

    PubMed

    Li, Ming; Jia, Bin; Ding, Liying; Hong, Feng; Ouyang, Yongzhong; Chen, Rui; Zhou, Shumin; Chen, Huanwen; Fang, Xiang

    2013-09-01

    Molecular images of documents were obtained by sequentially scanning the surface of the document using desorption atmospheric pressure chemical ionization mass spectrometry (DAPCI-MS), which was operated in either a gasless, solvent-free or methanol vapor-assisted mode. The decay process of the ink used for handwriting was monitored by following the signal intensities recorded by DAPCI-MS. Handwritings made using four types of inks on four kinds of paper surfaces were tested. By studying the dynamic decay of the inks, DAPCI-MS imaging differentiated a 10-min old from two 4 h old samples. Non-destructive forensic analysis of forged signatures either handwritten or computer-assisted was achieved according to the difference of the contour in DAPCI images, which was attributed to the strength personalized by different writers. Distinction of the order of writing/stamping on documents and detection of illegal printings were accomplished with a spatial resolution of about 140 µm. A Matlab® written program was developed to facilitate the visualization of the similarity between signature images obtained by DAPCI-MS. The experimental results show that DAPCI-MS imaging provides rich information at the molecular level and thus can be used for the reliable document analysis in forensic applications.

  8. PHYSICAL AND CHEMICAL MEASUREMENTS NEEDED TO SUPPORT DISPOSITION OFSAVANNAH RIVER SITE RADIOACTIVE HIGH LEVEL WASTE SLUDGE

    SciTech Connect

    Hamm, B

    2007-05-17

    Radioactive high level waste (HLW) sludge generated as a result of decades of production and manufacturing of plutonium, tritium and other nuclear materials is being removed from storage tanks and processed into a glass waste-form for permanent disposition at the Federal Repository. Characterization of this HLW sludge is a prerequisite for effective planning and execution of sludge disposition activities. The radioactivity of HLW makes sampling and analysis of the sludge very challenging, as well as making opportunities to perform characterization rare. In order to maximize the benefit obtained from sampling and analysis, a recommended list of physical property and chemical measurements has been developed. This list includes distribution of solids (insoluble and soluble) and water; densities of insoluble solids, interstitial solution, and slurry rheology (yield stress and consistency); mineral forms of solids; and primary elemental and radioactive constituents. Sampling requirements (number, type, volume, etc.), sample preparation techniques, and analytical methods are discussed in the context of pros and cons relative to end use of the data. Generation of useful sample identification codes and entry of results into a centralized database are also discussed.

  9. Regional frequency analysis of extreme groundwater levels.

    PubMed

    Fürst, Josef; Bichler, Andrea; Konecny, Franz

    2015-01-01

    Flood risk is generally perceived as being a consequence of surface water inundation. However, large damage is also caused by high groundwater levels. In surface hydrology, statistical frequency analysis is a standard tool to estimate discharge with a given return period or exceedance probability. First, a suitable probability distribution is fit to a series of annual maximum peaks. Second, this distribution is used to determine the discharge corresponding to the desired return period. Where only short series of recorded data are available, the estimates can often be improved by regional frequency analysis (RFA). Unfortunately, there is little information in the literature on analogous approaches for the estimation of extreme groundwater levels. In this contribution, the applicability of l-moments-based RFA for the estimation of extreme groundwater levels is investigated. The main issues specific to groundwater levels are (1) appropriate transformation of the data, (2) criteria for identification of statistically homogeneous regions, (3) consideration of correlation between sites, and (4) choice of distribution function. This study is based on data from more than 1100 observation sites in four shallow Austrian Aquifers with a record length of 10 to 50 years. Results show that homogeneous regions for l-moments-based RFA can be identified covering about one half of the total area of the aquifers. The confidence intervals for the 30- and 100-year return levels can be significantly reduced by RFA. Out of the four investigated distribution functions, none is to be preferred generally.

  10. Airborne chemistry: acoustic levitation in chemical analysis.

    PubMed

    Santesson, Sabina; Nilsson, Staffan

    2004-04-01

    This review with 60 references describes a unique path to miniaturisation, that is, the use of acoustic levitation in analytical and bioanalytical chemistry applications. Levitation of small volumes of sample by means of a levitation technique can be used as a way to avoid solid walls around the sample, thus circumventing the main problem of miniaturisation, the unfavourable surface-to-volume ratio. Different techniques for sample levitation have been developed and improved. Of the levitation techniques described, acoustic or ultrasonic levitation fulfils all requirements for analytical chemistry applications. This technique has previously been used to study properties of molten materials and the equilibrium shape()and stability of liquid drops. Temperature and mass transfer in levitated drops have also been described, as have crystallisation and microgravity applications. The airborne analytical system described here is equipped with different and exchangeable remote detection systems. The levitated drops are normally in the 100 nL-2 microL volume range and additions to the levitated drop can be made in the pL-volume range. The use of levitated drops in analytical and bioanalytical chemistry offers several benefits. Several remote detection systems are compatible with acoustic levitation, including fluorescence imaging detection, right angle light scattering, Raman spectroscopy, and X-ray diffraction. Applications include liquid/liquid extractions, solvent exchange, analyte enrichment, single-cell analysis, cell-cell communication studies, precipitation screening of proteins to establish nucleation conditions, and crystallisation of proteins and pharmaceuticals.

  11. Appendix C. Collection of Samples for Chemical Agent Analysis

    SciTech Connect

    Koester, C; Thompson, C; Doerr, T; Scripsick, R

    2005-09-23

    This chapter describes procedures for the collection and analysis of samples of various matrices for the purpose of determining the presence of chemical agents in a civilian setting. This appendix is intended to provide the reader with sufficient information to make informed decisions about the sampling and analysis process and to suggest analytical strategies that might be implemented by the scientists performing sampling and analysis. This appendix is not intended to be used as a standard operating procedure to provide detailed instructions as to how trained scientists should handle samples. Chemical agents can be classified by their physical and chemical properties. Table 1 lists the chemical agents considered by this report. In selecting sampling and analysis methods, we have considered procedures proposed by the Organization for Prohibition of Chemical Weapons (OPCW), the U. S. Environmental Protection Agency (EPA), and peer-reviewed scientific literature. EPA analytical methods are good resources describing issues of quality assurance with respect to chain-of-custody, sample handling, and quality control requirements.

  12. Superstatistical analysis of sea-level fluctuations

    NASA Astrophysics Data System (ADS)

    Rabassa, Pau; Beck, Christian

    2015-01-01

    We perform a statistical analysis of measured time series of sea levels at various coastal locations in the UK, measured at time differences of 15 min over the past 20 years. When the astronomical tide and other deterministic components are removed from the record, a stochastic signal corresponding to the meteorological component remains, and this is well-described by a superstatistical model. We do various tests on the measured time series, and compare the data at 5 different UK locations. Overall the χ2-superstatistics is best suitable to describe the data, in particular when one looks at the dynamics of sea-level differences on short time scales.

  13. Test Operations Procedure (TOP) 10-2-022A Chemical Vapor and Aerosol System-Level Testing of Chemical/Biological Protective Suits

    DTIC Science & Technology

    2013-12-16

    Level Testing of Chemical/ Biological Protective Suits 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHORS 5d...designing and conducting tests estimating penetration of chemical agent vapor and aerosol simulant through chemical/ biological (CB) protective suit... Biological ; CB; Defense Testing 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT SAR 18. NUMBER OF PAGES 188 19a

  14. Correct Interpretation of Chemical Diagrams Requires Transforming from One Level of Representation to Another

    NASA Astrophysics Data System (ADS)

    Chittleborough, Gail; Treagust, David

    2008-08-01

    Volunteer non-major chemistry students taking an introductory university chemistry course ( n = 17) were interviewed about their understanding of a variety of chemical diagrams. All the students’ interviewed appreciated that diagrams of laboratory equipment were useful to show how to set up laboratory equipment. However students’ ability to explain specific diagrams at either the macroscopic or sub-microscopic level varied greatly. The results highlighted the poor level of understanding that some students had even after completing both exercises and experiments using the diagrams. The connection between the diagrams of the macroscopic level (equipment, chemicals), the sub-microscopic level (molecular) and the symbolic level (equations) was not always considered explicitly by students. The results indicate a need for chemical diagrams to be used carefully and more explicitly to ensure learner understanding. Correspondingly, students need to interpret visual chemical diagrams using meta-visualization skills linking the various levels of representation, and appreciating the role of the diagrams in explanations need to be developed.

  15. Chemical supply chain modeling for analysis of homeland security events

    DOE PAGES

    Ehlen, Mark A.; Sun, Amy C.; Pepple, Mark A.; ...

    2013-09-06

    The potential impacts of man-made and natural disasters on chemical plants, complexes, and supply chains are of great importance to homeland security. To be able to estimate these impacts, we developed an agent-based chemical supply chain model that includes: chemical plants with enterprise operations such as purchasing, production scheduling, and inventories; merchant chemical markets, and multi-modal chemical shipments. Large-scale simulations of chemical-plant activities and supply chain interactions, running on desktop computers, are used to estimate the scope and duration of disruptive-event impacts, and overall system resilience, based on the extent to which individual chemical plants can adjust their internal operationsmore » (e.g., production mixes and levels) versus their external interactions (market sales and purchases, and transportation routes and modes). As a result, to illustrate how the model estimates the impacts of a hurricane disruption, a simple example model centered on 1,4-butanediol is presented.« less

  16. Chemically pre-strained dielectric elastomers finite element analysis

    NASA Astrophysics Data System (ADS)

    Newell, Brittany; Krutz, Gary; Stewart, Frank; Pascal, Kevin

    2017-04-01

    The applications and feasibility of utilizing dielectric elastomer electroactive polymers in the industrial and medical sectors has drastically increased in recent years due to significant improvements in actuation potential, manufacturing, the introduction of new materials and modeling capabilities. One such development is the introduction of chemical pre-strain as a method of providing enhanced actuation. The purpose of this study was to utilize finite element analysis to analyze the mechanical actuation of an industrial fluoropolymer with chemical induced pre-strain and validate the model with experiential results. Results generated from the finite element analysis showed similar trends to results produced experimentally.

  17. Disclosure of hydraulic fracturing fluid chemical additives: analysis of regulations.

    PubMed

    Maule, Alexis L; Makey, Colleen M; Benson, Eugene B; Burrows, Isaac J; Scammell, Madeleine K

    2013-01-01

    Hydraulic fracturing is used to extract natural gas from shale formations. The process involves injecting into the ground fracturing fluids that contain thousands of gallons of chemical additives. Companies are not mandated by federal regulations to disclose the identities or quantities of chemicals used during hydraulic fracturing operations on private or public lands. States have begun to regulate hydraulic fracturing fluids by mandating chemical disclosure. These laws have shortcomings including nondisclosure of proprietary or "trade secret" mixtures, insufficient penalties for reporting inaccurate or incomplete information, and timelines that allow for after-the-fact reporting. These limitations leave lawmakers, regulators, public safety officers, and the public uninformed and ill-prepared to anticipate and respond to possible environmental and human health hazards associated with hydraulic fracturing fluids. We explore hydraulic fracturing exemptions from federal regulations, as well as current and future efforts to mandate chemical disclosure at the federal and state level.

  18. Application of a microcoil probe head in NMR analysis of chemicals related to the chemical weapons convention.

    PubMed

    Koskela, Harri; Vanninen, Paula

    2008-07-15

    A 1.7-mm microcoil probe head was tested in the analysis of organophosphorus compounds related to the Chemical Weapons Convention. The microcoil probe head demonstrated a high mass sensitivity in the detection of traces of organophosphorus compounds in samples. Methylphosphonic acid, the common secondary degradation product of sarin, soman, and VX, was detected at level 50 ng (0.52 nmol) from a 30-microL water sample using proton-observed experiments. Direct phosphorus observation of methylphosphonic acid with (31)P{(1)H} NMR experiment was feasible at the 400-ng (4.17 nmol) level. Application of the microcoil probe head in the spiked sample analysis was studied with a test water sample containing 2-10 microg/mL of three organophosphorus compounds. High-quality (1)H NMR, (31)P{(1)H} NMR, 2D (1)H-(31)P fast-HMQC, and 2D TOCSY spectra were obtained in 3 h from the concentrated 1.7-mm NMR sample prepared from 1 mL of the water solution. Furthermore, a 2D (1)H-(13)C fast-HMQC spectrum with sufficient quality was possible to measure in 5 h. The microcoil probe head demonstrated a considerable sensitivity improvement and reduction of measurement times for the NMR spectroscopy in identification of chemicals related to the Chemical Weapons Convention.

  19. ANALYSIS OF SAMPLES FROM TANK 5F CHEMICAL CLEANING

    SciTech Connect

    Poirier, M.; Fink, S.

    2011-03-07

    The Savannah River Site (SRS) is preparing Tank 5F for closure. The first step in preparing the tank for closure is mechanical sludge removal. Following mechanical sludge removal, SRS performed chemical cleaning with oxalic acid to remove the sludge heel. Personnel are currently assessing the effectiveness of the chemical cleaning. SRS personnel collected liquid samples during chemical cleaning and submitted them to Savannah River National Laboratory (SRNL) for analysis. Following chemical cleaning, they collected a solid sample (also known as 'process sample') and submitted it to SRNL for analysis. The authors analyzed these samples to assess the effectiveness of the chemical cleaning process. The conclusions from this work are: (1) With the exception of iron, the dissolution of sludge components from Tank 5F agreed with results from the actual waste demonstration performed in 2007. The fraction of iron removed from Tank 5F by chemical cleaning was significantly less than the fraction removed in the SRNL demonstrations. The likely cause of this difference is the high pH following the first oxalic acid strike. (2) Most of the sludge mass remaining in the tank is iron and nickel. (3) The remaining sludge contains approximately 26 kg of barium, 37 kg of chromium, and 37 kg of mercury. (4) Most of the radioactivity remaining in the residual material is beta emitters and {sup 90}Sr. (5) The chemical cleaning removed more than {approx} 90% of the uranium isotopes and {sup 137}Cs. (6) The chemical cleaning removed {approx} 70% of the neptunium, {approx} 83% of the {sup 90}Sr, and {approx} 21% of the {sup 60}Co. (7) The chemical cleaning removed less than 10% of the plutonium, americium, and curium isotopes. (8) The chemical cleaning removed more than 90% of the aluminium, calcium, and sodium from the tank. (9) The cleaning operations removed 61% of lithium, 88% of non-radioactive strontium, and 65% of zirconium. The {sup 90}Sr and non-radioactive strontium were measured

  20. Micropyrolyzer for chemical analysis of liquid and solid samples

    DOEpatents

    Mowry, Curtis D.; Morgan, Catherine H.; Manginell, Ronald P.; Frye-Mason, Gregory C.

    2006-07-18

    A micropyrolyzer has applications to pyrolysis, heated chemistry, and thermal desorption from liquid or solid samples. The micropyrolyzer can be fabricated from semiconductor materials and metals using standard integrated circuit technologies. The micropyrolyzer enables very small volume samples of less than 3 microliters and high sample heating rates of greater than 20.degree. C. per millisecond. A portable analyzer for the field analysis of liquid and solid samples can be realized when the micropyrolyzer is combined with a chemical preconcentrator, chemical separator, and chemical detector. Such a portable analyzer can be used in a variety of government and industrial applications, such as non-proliferation monitoring, chemical and biological warfare detection, industrial process control, water and air quality monitoring, and industrial hygiene.

  1. Surface chemical composition analysis of heat-treated bamboo

    NASA Astrophysics Data System (ADS)

    Meng, Fan-dan; Yu, Yang-lun; Zhang, Ya-mei; Yu, Wen-ji; Gao, Jian-min

    2016-05-01

    In this study, the effect of heat treatment on the chemical composition of bamboo slivers was studied. The chemical properties of the samples were examined by chemical analysis. Results showed a decrease in the contents of holocellulose and α-cellulose, as well as an increase in the contents of lignin and extractives. Changes in the chemical structure of bamboo components were analyzed by Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS). FTIR spectroscopy results indicated that hemicellulose contents decrease, whereas lignin contents increase after heat treatment. Ester formation linked to lignin decreased the hygroscopicity of the bamboo samples and consequently improved their dimensional stability and durability. XPS spectroscopy results showed that hemicelluloses and celluloses are relatively more sensitive to the heating process than lignin. As a consequence, hemicellulose and cellulose contents decreased, whereas lignin contents increased during heat treatment. The results obtained in this study provide useful information for the future utilization of heat-treated bamboo.

  2. Spectral identity mapping for enhanced chemical image analysis

    NASA Astrophysics Data System (ADS)

    Turner, John F., II

    2005-03-01

    Advances in spectral imaging instrumentation during the last two decades has lead to higher image fidelity, tighter spatial resolution, narrower spectral resolution, and improved signal to noise ratios. An important sub-classification of spectral imaging is chemical imaging, in which the sought-after information from the sample is its chemical composition. Consequently, chemical imaging can be thought of as a two-step process, spectral image acquisition and the subsequent processing of the spectral image data to generate chemically relevant image contrast. While chemical imaging systems that provide turnkey data acquisition are increasingly widespread, better strategies to analyze the vast datasets they produce are needed. The Generation of chemically relevant image contrast from spectral image data requires multivariate processing algorithms that can categorize spectra according to shape. Conventional chemometric techniques like inverse least squares, classical least squares, multiple linear regression, principle component regression, and multivariate curve resolution are effective for predicting the chemical composition of samples having known constituents, but are less effective when a priori information about the sample is unavailable. To address these problems, we have developed a fully automated non-parametric technique called spectral identity mapping (SIMS) that reduces the dependence of spectral image analysis on training datasets. The qualitative SIMS method provides enhanced spectral shape specificity and improved chemical image contrast. We present SIMS results of infrared spectral image data acquired from polymer coated paper substrates used in the manufacture of pressure sensitive adhesive tapes. In addition, we compare the SIMS results to results from spectral angle mapping (SAM) and cosine correlation analysis (CCA), two closely related techniques.

  3. Annual Report, Fall 2016: Alternative Chemical Cleaning of Radioactive High Level Waste Tanks - Corrosion Test Results

    SciTech Connect

    Wyrwas, R. B.

    2016-09-01

    The testing presented in this report is in support of the investigation of the Alternative Chemical Cleaning program to aid in developing strategies and technologies to chemically clean radioactive High Level Waste tanks prior to tank closure. The data and conclusions presented here were the examination of the corrosion rates of A285 carbon steel and 304L stainless steel exposed to two proposed chemical cleaning solutions: acidic permanganate (0.18 M nitric acid and 0.05M sodium permanganate) and caustic permanganate. (10 M sodium hydroxide and 0.05M sodium permanganate). These solutions have been proposed as a chemical cleaning solution for the retrieval of actinides in the sludge in the waste tanks, and were tested with both HM and PUREX sludge simulants at a 20:1 ratio.

  4. Oncogene activation in spontaneous and chemically induced rodent tumors: implications for risk analysis

    SciTech Connect

    Reynolds, S.H.; Stowers, S.J.; Patterson, R.M.; Maronpot, R.R.; Anderson, M.W.

    1988-06-01

    The validity of rodent tumor end points in assessing the potential hazards of chemical exposure to humans is a somewhat controversial but very important issue since most chemicals are classified as potentially hazardous to humans on the basis of long-term carcinogenesis studies in rodents. The ability to distinguish between genotoxic, cytotoxic, or receptor-mediated promotion effects of chemical treatment would aid in the interpretation of rodent carcinogenesis data. Activated oncogenes in spontaneously occurring and chemically induced rodent tumors were examined and compared as one approach to determine the mechanism by which chemical treatment caused an increased incidence of rodent tumors. Different patterns of activated oncogenes were found not only in spontaneous versus chemically induced mouse liver tumors but also in a variety of spontaneous rat tumors versus chemically induced rat lung tumors. In the absence of cytotoxic effects, it could be argued that the chemicals in question activated protooncogenes by a direct genotoxic mechanism. These results provided a basis for the analysis of activated oncogenes in spontaneous and chemically induced rodent tumors to provide information at a molecular level to aid in the extrapolation of rodent carcinogenesis data to human risk assessment.

  5. Electron Spectroscopy for Chemical Analysis (ESCA) study of atmospheric particles

    NASA Technical Reports Server (NTRS)

    Dillard, J. G.; Seals, R. D.; Wightman, J. P.

    1979-01-01

    The results of analyses by ESCA (Electron Spectroscopy for Chemical Analysis) on several Nuclepore filters which were exposed during air pollution studies are presented along with correlative measurements by Neutron Activation Analysis and Scanning Electron Microscopy. Samples were exposed during air pollution studies at Norfolk, Virginia and the NASA Kennedy Space Center (KSC). It was demonstrated that with the ESCA technique it was possible to identify the chemical (bonding) state of elements contained in the atmospheric particulate matter collected on Nuclepore filters. Sulfur, nitrogen, mercury, chlorine, alkali, and alkaline earth metal species were identified in the Norfolk samples. ESCA binding energy data for aluminum indicated that three chemically different types of aluminum are present in the launch and background samples from NASA-KSC.

  6. Microfabricated devices for performing chemical and biochemical analysis

    SciTech Connect

    Ramsey, J.M.; Jacobson, S.C.; Foote, R.S.

    1997-05-01

    There is growing interest in microfabricated devices that perform chemical and biochemical analysis. The general goal is to use microfabrication tools to construct miniature devices that can perform a complete analysis starting with an unprocessed sample. Such devices have been referred to as lab-on-a-chip devices. Initial efforts on microfluidic laboratory-on-a-chip devices focused on chemical separations. There are many potential applications of these fluidic microchip devices. Some applications such as chemical process control or environmental monitoring would require that a chip be used over an extended period of time or for many analyses. Other applications such as forensics, clinical diagnostics, and genetic diagnostics would employ the chip devices as single use disposable devices.

  7. Method for combined biometric and chemical analysis of human fingerprints.

    PubMed

    Staymates, Jessica L; Orandi, Shahram; Staymates, Matthew E; Gillen, Greg

    This paper describes a method for combining direct chemical analysis of latent fingerprints with subsequent biometric analysis within a single sample. The method described here uses ion mobility spectrometry (IMS) as a chemical detection method for explosives and narcotics trace contamination. A collection swab coated with a high-temperature adhesive has been developed to lift latent fingerprints from various surfaces. The swab is then directly inserted into an IMS instrument for a quick chemical analysis. After the IMS analysis, the lifted print remains intact for subsequent biometric scanning and analysis using matching algorithms. Several samples of explosive-laden fingerprints were successfully lifted and the explosives detected with IMS. Following explosive detection, the lifted fingerprints remained of sufficient quality for positive match scores using a prepared gallery consisting of 60 fingerprints. Based on our results (n = 1200), there was no significant decrease in the quality of the lifted print post IMS analysis. In fact, for a small subset of lifted prints, the quality was improved after IMS analysis. The described method can be readily applied to domestic criminal investigations, transportation security, terrorist and bombing threats, and military in-theatre settings.

  8. Pure rotational spectrometers for trace-level VOC detection and chemical sensing

    NASA Astrophysics Data System (ADS)

    Neill, Justin L.; Harris, Brent J.; Pulliam, Robin L.; Muckle, Matt T.; Reynolds, Roger; McDaniel, David; Pate, Brooks H.

    2014-05-01

    Pure rotational spectroscopy in the centimeter, millimeter, and THz regions of the electromagnetic spectrum is a powerful technique for the characterization of polar molecules in the gas phase. Although this technology has a long history in the research sector for structural characterization, recent advances in digital electronics have only recently made commercial instruments competitive with established chemical analysis techniques. BrightSpec is introducing a platform of pure rotational spectrometers in response to critical unmet needs in chemical analysis. These instruments aim to deliver the operational simplicity of Fourier transform infrared spectrometers in conjunction with the chemical analysis capabilities of mass spectrometers. In particular, the BrightSpec ONE instrument a broadband gas mixture analyzer with full capabilities for chemical analysis. This instrument implements Fourier transform millimeter-wave emission spectroscopy, wherein a brief excitation pulse is applied to the sample, followed by the measurement of the coherent free induction decay responses of all molecular transitions within the excitation bandwidth. After sample injection and characterization, the spectrometer returns a list of all known species detected in the sample, along with their concentrations in the mixture. No prior knowledge about the sample composition is required. The instrument can then perform double-resonance measurements (analogous to 2-D COSY NMR), direct mass determination through analysis of the time profile of the molecular signal, and automated isotopic identification as part of a suite of tools that can return the structural identity of the unknowns in the sample.

  9. Spectangular - Spectral Disentangling For Detailed Chemical Analysis Of Binaries

    NASA Astrophysics Data System (ADS)

    Sablowski, Daniel

    2016-08-01

    Disentangling of spectra helps to improve the orbit parameters and allows detailed chemical analysis. Spectangular is a GUI program written in C++ for spectral disentangling of spectra of SB1 and SB2 systems. It is based on singular value decomposition in the wavelength space and is coupled to an orbital solution.The results are the component spectra and the orbital parameters.

  10. Rethinking the History of Artists' Pigments Through Chemical Analysis

    NASA Astrophysics Data System (ADS)

    Berrie, Barbara H.

    2012-07-01

    Following a brief overview of the history of analysis of artists' pigments, I discuss the illustrative example of lead-tin yellow. Recent advances in our knowledge of artists' use of red lakes, glassy pigments, and metallic pigments in works of cultural heritage, particularly European paintings, as determined from chemical analyses are described.

  11. Methods of chemical analysis used to characterize battery materials

    SciTech Connect

    Jensen, K. J.; Streets, W. E.

    1980-05-01

    Procedures are given for the chemical analysis of a variety of materials of interest in battery development and research. These materials include LiCl-KCl eutectic, Li-Al alloys, lithium sulfide, lithium aluminum chloride, calcium sulfide, titanium sulfide, and various sulfides of iron, nickel, copper, and cobalt. 8 tables.

  12. Chemical evolution of a high-level magma system: the Black Mountain volcanic center, southern Nevada

    SciTech Connect

    Vogel, T.A.; Noble, D.C.; Younker, L.W.

    1983-09-01

    A comprehensive study of stratigraphically controlled samples of both lavas and ash-flow tuffs from the Black Mountain volcanic center enables us to evaluate magmatic processes. The results of this study are used to: (1) determine how this high-level magma system developed; (2) compare this system with other similar systems; and (3) correlate ash-flow sheets using their chemical characteristics.

  13. Improving Students' Chemical Literacy Levels on Thermochemical and Thermodynamics Concepts through a Context-Based Approach

    ERIC Educational Resources Information Center

    Cigdemoglu, Ceyhan; Geban, Omer

    2015-01-01

    The aim of this study was to delve into the effect of context-based approach (CBA) over traditional instruction (TI) on students' chemical literacy level related to thermochemical and thermodynamics concepts. Four eleventh-grade classes with 118 students in total taught by two teachers from a public high school in 2012 fall semester were enrolled…

  14. Improving Students' Chemical Literacy Levels on Thermochemical and Thermodynamics Concepts through a Context-Based Approach

    ERIC Educational Resources Information Center

    Cigdemoglu, Ceyhan; Geban, Omer

    2015-01-01

    The aim of this study was to delve into the effect of context-based approach (CBA) over traditional instruction (TI) on students' chemical literacy level related to thermochemical and thermodynamics concepts. Four eleventh-grade classes with 118 students in total taught by two teachers from a public high school in 2012 fall semester were enrolled…

  15. Consistency and Inconsistency in A Level Students' Understandings of a Number of Chemical Reactions.

    ERIC Educational Resources Information Center

    Kwen, Boo Hong

    1996-01-01

    Explores A level students' conceptions of some common chemical reactions. Findings indicate that students apply frameworks consistently across groups of events that they perceive to be similar. What was found to be lacking was the scientists' view of all the reactions being regarded as realizations of the same underlying conceptual model. Contains…

  16. Chemical Analysis of Exhaled Human Breath Using High Resolution Mm-Wave Rotational Spectra

    NASA Astrophysics Data System (ADS)

    Guo, Tianle; Branco, Daniela; Thomas, Jessica; Medvedev, Ivan; Dolson, David; Nam, Hyun-Joo; O, Kenneth

    2014-06-01

    High resolution rotational spectroscopy enables chemical sensors that are both sensitive and highly specific, which is well suited for analysis of expired human breath. We have previously reported on detection of breath ethanol, methanol, acetone, and acetaldehyde using THz sensors. This paper will outline our present efforts in this area, with specific focus on our ongoing quest to correlate levels of blood glucose with concentrations of a few breath chemicals known to be affected by elevated blood sugar levels. Prospects, challenges and future plans will be outlined and discussed. Fosnight, A.M., B.L. Moran, and I.R. Medvedev, Chemical analysis of exhaled human breath using a terahertz spectroscopic approach. Applied Physics Letters, 2013. 103(13): p. 133703-5.

  17. The relationship between perfluorinated chemical levels in the feathers and livers of birds from different trophic levels.

    PubMed

    Meyer, Johan; Jaspers, Veerle L B; Eens, Marcel; de Coen, Wim

    2009-11-01

    Although feathers have been used successfully for monitoring heavy metals and organic pollutants, there are currently no data available on the use of feathers as indicators of perfluorinated chemical (PFC) exposure in birds. Also, no study has evaluated PFC levels in birds with different diets from different habitats. In the current study we investigated the PFC exposure of five different bird species from the same geographic region in Belgium, using both feathers and liver tissue. The highest mean liver perfluorooctane sulfonate (PFOS) levels were found in the Grey Heron (476 ng/g ww) followed by the Herring Gull (292 ng/g ww) and Eurasian Sparrowhawk (236 ng/g ww), whereas the Eurasian Magpie (17 ng/g ww) and the Eurasian Collared Dove (12 ng/g ww) had the lowest levels. The PFOS levels in the feathers showed a different pattern. The Grey Heron had the highest feather PFOS levels (247 ng/g dw), the Eurasian Sparrowhawk (102 ng/g dw) had the second highest feather PFOS levels, followed by the Herring Gull (79 ng/g dw) and the Eurasian Collared Dove (48 ng/g dw), and the lowest levels were found in the Eurasian Magpie (31 ng/g dw). Overall, there was a significant positive correlation (Pearson, R=0.622, p<0.01) between the feather and liver PFOS levels, indicating that feathers could be an alternative bioindicator for PFOS exposure in birds. However, caution should be taken as there was no significant correlation between the PFOS levels in the feathers and livers of the individual species. In general, birds from a higher trophic level had higher PFC levels in their tissues. This indicates that diet plays a role in PFC exposure in birds and confirms the bioaccumulation potential of PFC.

  18. Screening level fish community risk assessment of chemical warfare agents in the Baltic Sea.

    PubMed

    Sanderson, Hans; Fauser, Patrik; Thomsen, Marianne; Sørensen, Peter B

    2008-06-15

    Chemical warfare agents (CWAs) have been disposed of in various fashions over the past decades. Significant amounts (approximately 11,000 tonnes) have been dumped in the Baltic Sea east of the island Bornholm following the disarmament of Germany after World War II, causing concerns over potential environmental risks. Absence of risk based on assumptions of extremely low solubility of CWAs cannot alone dismiss these concerns. Existing and modelled fate and effects data were used in the analysis to assess the fish community risk level. The most realistic and also conservative assessment result is the scenario describing 70 m water depth for the most realistic dump-site area with a focus on chronic toxicity, at 0-20 cm above the sediment, yielding a total mixture toxic unit (TU) of 0.62. Triphenylarsine is the CWA with the highest realistic risk profile at 0.2 TU for the fish community followed by Adamsite (0.17), Clark I (0.086) and Yperite (0.083) TU. Adamsite is more persistent and constitutes a potential risk for a longer period than triphenylarsine. The seawater volume potentially at risk is <4 m above sediment and <58 km down current of dump sites. Further risk assessment of dumped CWAs in the Baltic Sea is warranted.

  19. Koopmans' Analysis of Chemical Hardness with Spectral-Like Resolution

    PubMed Central

    2013-01-01

    Three approximation levels of Koopmans' theorem are explored and applied: the first referring to the inner quantum behavior of the orbitalic energies that depart from the genuine ones in Fock space when the wave-functions' Hilbert-Banach basis set is specified to solve the many-electronic spectra of spin-orbitals' eigenstates; it is the most subtle issue regarding Koopmans' theorem as it brings many critics and refutation in the last decades, yet it is shown here as an irrefutable “observational” effect through computation, specific to any in silico spectra of an eigenproblem; the second level assumes the “frozen spin-orbitals” approximation during the extracting or adding of electrons to the frontier of the chemical system through the ionization and affinity processes, respectively; this approximation is nevertheless workable for great deal of chemical compounds, especially organic systems, and is justified for chemical reactivity and aromaticity hierarchies in an homologue series; the third and the most severe approximation regards the extension of the second one to superior orders of ionization and affinities, here studied at the level of chemical hardness compact-finite expressions up to spectral-like resolution for a paradigmatic set of aromatic carbohydrates. PMID:23970834

  20. System level analysis of hydrogen storage options.

    SciTech Connect

    Ahluwalia, R. K.; Peng, J.-C.; Hua, T. Q.; Kumar, R.; Satyapal, S.; USDOE

    2006-01-01

    The overall objective of this effort is to support DOE with independent system level analyses of various H2 storage approaches, to help to assess and down-select options, and to determine the feasibility of meeting DOE targets. Specific objectives in Fiscal Year 2008 included: (1) Model various developmental hydrogen storage systems, (2) Provide results to Centers of Excellence (CoEs) for assessment of performance targets and goals, (3) Develop models to 'reverse-engineer' particular approaches, (4) Identify interface issues, opportunities, and data needs for technology development. Several different approaches are being pursued to develop on-board hydrogen storage systems with the goal of meeting DOE targets for light-duty vehicular applications. Each approach has unique characteristics, such as the thermal energy and temperature of charge and discharge, kinetics of the physical and chemical process steps involved, and requirements for the materials and energy interfaces between the storage system and the fuel supply system on the one hand, and the fuel user on the other. Other storage system design and operating parameters influence the projected system costs as well. We are developing models to understand the characteristics of storage systems based on these approaches and to evaluate their potential to meet the DOE targets for on-board applications. Our approach is to develop thermodynamic, kinetic, and engineering models of the various hydrogen storage systems being developed under DOE sponsorship.

  1. Model Docking Using Knowledge-Level Analysis

    NASA Astrophysics Data System (ADS)

    Trewhitt, Ethan; Whitaker, Elizabeth; Briscoe, Erica; Weiss, Lora

    This paper presents an initial approach for exploring the docking of social models at the knowledge level. We have prototyped a simple blackboard environment allowing for model docking experimentation. There are research challenges in identifying which models are appropriate to dock and the concepts that they should exchange to build a richer multi-scale view of the world. Our early approach includes docking of societal system dynamics models with individual and organizational behaviors represented in agent-based models. Case-based models allow exploration of historical knowledge by other models. Our research presents initial efforts to attain opportunistic, asynchronous interactions among multi-scale models through investigation and experimentation of knowledge-level model docking. A docked system can supply a multi-scale modeling capability to support a user's what-if analysis through combinations of case-based modeling, system dynamics approaches and agent-based models working together. An example is provided for the domain of terrorist recruiting.

  2. Portfolio Selection Using Level Crossing Analysis

    NASA Astrophysics Data System (ADS)

    Bolgorian, Meysam; Shirazi, A. H.; Jafari, G. R.

    Asset allocation is one of the most important and also challenging issues in finance. In this paper using level crossing analysis we introduce a new approach for portfolio selection. We introduce a portfolio index that is obtained based on minimizing the waiting time to receive known return and risk values. By the waiting time, we mean time that a special level is observed in average. The advantage of this approach is that the investors are able to set their goals based on gaining return and knowing the average waiting time and risk value at the same time. As an example we use our model for forming portfolio of stocks in Tehran Stock Exchange (TSE).

  3. Advanced nanoporous materials for micro-gravimetric sensing to trace-level bio/chemical molecules.

    PubMed

    Xu, Pengcheng; Li, Xinxin; Yu, Haitao; Xu, Tiegang

    2014-10-13

    Functionalized nanoporous materials have been developed recently as bio/chemical sensing materials. Due to the huge specific surface of the nano-materials for molecular adsorption, high hopes have been placed on gravimetric detection with micro/nano resonant cantilevers for ultra-sensitive sensing of low-concentration bio/chemical substances. In order to enhance selectivity of the gravimetric resonant sensors to the target molecules, it is crucial to modify specific groups onto the pore-surface of the nano-materials. By loading the nanoporous sensing material onto the desired region of the mass-type transducers like resonant cantilevers, the micro-gravimetric bio/chemical sensors can be formed. Recently, such micro-gravimetric bio/chemical sensors have been successfully applied for rapid or on-the-spot detection of various bio/chemical molecules at the trace-concentration level. The applicable nanoporous sensing materials include mesoporous silica, zeolite, nanoporous graphene oxide (GO) and so on. This review article focuses on the recent achievements in design, preparation, functionalization and characterization of advanced nanoporous sensing materials for micro-gravimetric bio/chemical sensing.

  4. Advanced Nanoporous Materials for Micro-Gravimetric Sensing to Trace-Level Bio/Chemical Molecules

    PubMed Central

    Xu, Pengcheng; Li, Xinxin; Yu, Haitao; Xu, Tiegang

    2014-01-01

    Functionalized nanoporous materials have been developed recently as bio/chemical sensing materials. Due to the huge specific surface of the nano-materials for molecular adsorption, high hopes have been placed on gravimetric detection with micro/nano resonant cantilevers for ultra-sensitive sensing of low-concentration bio/chemical substances. In order to enhance selectivity of the gravimetric resonant sensors to the target molecules, it is crucial to modify specific groups onto the pore-surface of the nano-materials. By loading the nanoporous sensing material onto the desired region of the mass-type transducers like resonant cantilevers, the micro-gravimetric bio/chemical sensors can be formed. Recently, such micro-gravimetric bio/chemical sensors have been successfully applied for rapid or on-the-spot detection of various bio/chemical molecules at the trace-concentration level. The applicable nanoporous sensing materials include mesoporous silica, zeolite, nanoporous graphene oxide (GO) and so on. This review article focuses on the recent achievements in design, preparation, functionalization and characterization of advanced nanoporous sensing materials for micro-gravimetric bio/chemical sensing. PMID:25313499

  5. Systems-Level Analysis of Innate Immunity

    PubMed Central

    Zak, Daniel E.; Tam, Vincent C.; Aderem, Alan

    2014-01-01

    Systems-level analysis of biological processes strives to comprehensively and quantitatively evaluate the interactions between the relevant molecular components over time, thereby enabling development of models that can be employed to ultimately predict behavior. Rapid development in measurement technologies (omics), when combined with the accessible nature of the cellular constituents themselves, is allowing the field of innate immunity to take significant strides toward this lofty goal. In this review, we survey exciting results derived from systems biology analyses of the immune system, ranging from gene regulatory networks to influenza pathogenesis and systems vaccinology. PMID:24655298

  6. Absorbent Analysis of Anniston Chemical Agent Disposal Facility Munition Demilitarization Building (MDB) Banks 1 and 2 Filter Samples Following Completion of The GB Agent and VX Rocket Campaigns

    DTIC Science & Technology

    2013-01-01

    ADSORBENT ANALYSIS OF ANNISTON CHEMICAL AGENT DISPOSAL FACILITY MUNITION...DATES COVERED (From - To) March 2007 – July 2007 4. TITLE AND SUBTITLE Adsorbent Analysis of Anniston Chemical Agent Disposal Facility Munition...Building (MDB) Banks 1 and 2 ventilation filters from the Anniston Chemical Agent Disposal Facility were analyzed for the level of GB and VX

  7. Analysis of baseline gene expression levels from ...

    EPA Pesticide Factsheets

    The use of gene expression profiling to predict chemical mode of action would be enhanced by better characterization of variance due to individual, environmental, and technical factors. Meta-analysis of microarray data from untreated or vehicle-treated animals within the control arm of toxicogenomics studies has yielded useful information on baseline fluctuations in gene expression. A dataset of control animal microarray expression data was assembled by a working group of the Health and Environmental Sciences Institute's Technical Committee on the Application of Genomics in Mechanism Based Risk Assessment in order to provide a public resource for assessments of variability in baseline gene expression. Data from over 500 Affymetrix microarrays from control rat liver and kidney were collected from 16 different institutions. Thirty-five biological and technical factors were obtained for each animal, describing a wide range of study characteristics, and a subset were evaluated in detail for their contribution to total variability using multivariate statistical and graphical techniques. The study factors that emerged as key sources of variability included gender, organ section, strain, and fasting state. These and other study factors were identified as key descriptors that should be included in the minimal information about a toxicogenomics study needed for interpretation of results by an independent source. Genes that are the most and least variable, gender-selectiv

  8. Chemical analysis of plasma-assisted antimicrobial treatment on cotton

    NASA Astrophysics Data System (ADS)

    Kan, C. W.; Lam, Y. L.; Yuen, C. W. M.; Luximon, A.; Lau, K. W.; Chen, K. S.

    2013-06-01

    This paper explores the use of plasma treatment as a pretreatment process to assist the application of antimicrobial process on cotton fabric with good functional effect. In this paper, antimicrobial finishing agent, Microfresh Liquid Formulation 9200-200 (MF), and a binder (polyurethane dispersion, Microban Liquid Formulation R10800-0, MB) will be used for treating the cotton fabric for improving the antimicrobial property and pre-treatment of cotton fabric by plasma under atmospheric pressure will be employed to improve loading of chemical agents. The chemical analysis of the treated cotton fabric will be conducted by Fourier transform Infrared Spectroscopy.

  9. Component pattern analysis of chemicals using multispectral THz imaging system

    NASA Astrophysics Data System (ADS)

    Kawase, Kodo; Ogawa, Yuichi; Watanabe, Yuki

    2004-04-01

    We have developed a novel basic technology for terahertz (THz) imaging, which allows detection and identification of chemicals by introducing the component spatial pattern analysis. The spatial distributions of the chemicals were obtained from terahertz multispectral transillumination images, using absorption spectra previously measured with a widely tunable THz-wave parametric oscillator. Further we have applied this technique to the detection and identification of illicit drugs concealed in envelopes. The samples we used were methamphetamine and MDMA, two of the most widely consumed illegal drugs in Japan, and aspirin as a reference.

  10. Near-field Optical Imagigng and Chemical Analysis

    NASA Astrophysics Data System (ADS)

    Andres, La Rosa

    1998-03-01

    Identification of molecular structures in complex mixtures represents a major challenge in chemical research today. Microfabricated devices or lab-on-a-chip that perform chemical analysis allows dynamic sampling of picoliter microenvironments and separation. The long-term goals of nanochemistry down to the femtoliter scale involve refinement of the detection limit to single-molecule. Our approach consists in designing a very sensitive near-field optical microscope (NSOM-SIAM) to explore the mesoscopic properties of organic compounds. The validity, sensitivity and unique spatial resolution of this system will be discussed for multiple analyte chemosensing.

  11. Technologies and microstructures for separation techniques in chemical analysis

    NASA Astrophysics Data System (ADS)

    Spiering, Vincent L.; Lammerink, Theo S. J.; Jansen, Henri V.; Fluitman, Jan H.; van den Berg, Albert

    1996-09-01

    The possibilities for microtechnology in chemical analysis and separation techniques are discussed. The combination of the materials and the dimensions of structures can limit the sample and waste volumes on the one hand, but also increases the performance of the chemical systems. Especially in high performance chromatography separation systems, where the separation quality is directly depending on the length to width ratio of the fluid channels, there is a large potential for applications. Novel technologies as well as demonstrator devices for different applications will be presented in this paper. Finally, a modular concept for microfluidic systems, in which these micromachined structures can be incorporated, is described and illustrated with a demonstrator.

  12. Low-Level Exposure to Multiple Chemicals: Reason for Human Health Concerns?

    PubMed Central

    Kortenkamp, Andreas; Faust, Michael; Scholze, Martin; Backhaus, Thomas

    2007-01-01

    Background A key question in the risk assessment of exposures to multiple chemicals is whether mixture effects may occur when chemicals are combined at low doses which individually do not induce observable effects. However, a systematic evaluation of experimental studies addressing this issue is missing. Objectives With this contribution, we wish to bridge this gap by providing a systematic assessment of published studies against well-defined quality criteria. Results On reviewing the low-dose mixture literature, we found good evidence demonstrating significant mixture effects with combinations of chemicals well below their individual no observable adverse effect levels (NOAELs), both with mixtures composed of similarly and dissimilarly acting agents. Conclusions The widely held view that mixtures of dissimilarly acting chemicals are “safe” at levels below NOAELs is not supported by empirical evidence. We show that this view is also based on the erroneous assumption that NOAELs can be equated with zero-effect levels. Thus, on the basis of published evidence, it is difficult to rule out the possibility of mixture effects from low-dose multiple exposures. PMID:18174958

  13. Recession curve analysis for groundwater levels: case study in Latvia

    NASA Astrophysics Data System (ADS)

    Gailuma, A.; VÄ«tola, I.; Abramenko, K.; Lauva, D.; Vircavs, V.; Veinbergs, A.; Dimanta, Z.

    2012-04-01

    Recession curve analysis is powerful and effective analysis technique in many research areas related with hydrogeology where observations have to be made, such as water filtration and absorption of moisture, irrigation and drainage, planning of hydroelectric power production and chemical leaching (elution of chemical substances) as well as in other areas. The analysis of the surface runoff hydrograph`s recession curves, which is performed to conceive the after-effects of interaction of precipitation and surface runoff, has approved in practice. The same method for analysis of hydrograph`s recession curves can be applied for the observations of the groundwater levels. There are manually prepared hydrograph for analysis of recession curves for observation wells (MG2, BG2 and AG1) in agricultural monitoring sites in Latvia. Within this study from the available monitoring data of groundwater levels were extracted data of declining periods, splitted by month. The drop-down curves were manually (by changing the date) moved together, until to find the best match, thereby obtaining monthly drop-down curves, representing each month separately. Monthly curves were combined and manually joined, for obtaining characterizing drop-down curves of the year for each well. Within the process of decreased recession curve analysis, from the initial curve was cut out upward areas, leaving only the drops of the curve, consequently, the curve is transformed more closely to the groundwater flow, trying to take out the impact of rain or drought periods from the curve. Respectively, the drop-down curve is part of the data, collected with hydrograph, where data with the discharge dominates, without considering impact of precipitation. Using the recession curve analysis theory, ready tool "A Visual Basic Spreadsheet Macro for Recession Curve Analysis" was used for selection of data and logarithmic functions matching (K. Posavec et.al., GROUND WATER 44, no. 5: 764-767, 2006), as well as

  14. Analysis of Chemical, REP, and SEP missions to the Trojan asteroids

    NASA Technical Reports Server (NTRS)

    Bonfiglio, Eugene P.; Oh, David; Yen, Chen-Wan

    2005-01-01

    Recent studies suggest significant benefits from using 1st and 2nd generation Radioisotope Power Systems (RPS) as a power source for electric propulsion (EP) missions to the outer planets. This study focuses on trajectories to the Trojan asteroids. A high level analysis is performed with chemical trajectories to determine potential canidates for REP trajectory optimization. Extensive analysis of direct trajectories using REP is performed on these candidates. Solar Electric Propulsion (SEP) trajectories are also considered for comparison against REP trajectories.

  15. Anatomy of a decision III: Evaluation of national disposal at sea program action level efficacy considering 2 chemical action levels.

    PubMed

    Apitz, Sabine E; Vivian, Chris; Agius, Suzanne

    2017-04-07

    The potential performance (i.e., ability to separate nontoxic from toxic sediments) of a range of international Disposal at Sea (DaS) chemical Action Levels (ALs) was compared using a sediment chemical and toxicological database. The use of chemistry alone (without the use of further lines of evidence) did not perform well at reducing costs and protecting the environment. Although some approaches for interpreting AL1 results are very effective at filtering out the majority of acutely toxic sediments, without subsequent toxicological assessment, a large proportion of nontoxic sediments would be unnecessarily subjected to treatment and containment, and a number of sublethally toxic sediments would be missed. Even the best tiered systems that collect and evaluate information sequentially resulted in the failure to catch at least some sublethally or acutely toxic sediments. None of the AL2s examined were particularly effective in distinguishing between non-, sublethally, or acutely toxic sediments. Thus, this review did not support the use of chemical AL2s to predict the degree to which sediments will be toxic. Integr Environ Assess Manag 2017;00:000-000. © 2017 The Authors. Integrated Environmental Assessment and Management published by Wiley Periodicals, Inc. on behalf of Society of Environmental Toxicology & Chemistry (SETAC). © 2017 The Authors. Integrated Environmental Assessment and Management Published by Wiley Periodicals, Inc.

  16. Development of chemically bonded phosphate ceramics for stabilizing low-level mixed wastes

    NASA Astrophysics Data System (ADS)

    Jeong, Seung-Young

    1997-11-01

    Novel chemically bonded phosphate ceramics have been developed by acid-base reactions between magnesium oxide and an acid phosphate at room temperature for stabilizing U.S. Department of Energy's low-level mixed waste streams that include hazardous chemicals and radioactive elements. Newberyite (MgHPOsb4.3Hsb2O)-rich magnesium phosphate ceramic was formed by an acid-base reaction between phosphoric acid and magnesium oxide. The reaction slurry, formed at room-temperature, sets rapidly and forms stable mineral phases of newberyite, lunebergite, and residual MgO. Rapid setting also generates heat due to exothermic acid-base reaction. The reaction was retarded by partially neutralizing the phosphoric acid solution by adding sodium or potassium hydroxide. This reduced the rate of reaction and heat generation and led to a practical way of producing novel magnesium potassium phosphate ceramic. This ceramic was formed by reacting stoichiometric amount of monopotassium dihydrogen phosphate crystals, MgO, and water, forming pure-phase of MgKPOsb4.6Hsb2O (MKP) with moderate exothermic reaction. Using this chemically bonded phosphate ceramic matrix, low-level mixed waste streams were stabilized, and superior waste forms in a monolithic structure were developed. The final waste forms showed low open porosity and permeability, and higher compression strength than the Land Disposal Requirements (LDRs). The novel MKP ceramic technology allowed us to develop operational size waste forms of 55 gal with good physical integrity. In this improved waste form, the hazardous contaminants such as RCRA heavy metals (Hg, Pb, Cd, Cr, Ni, etc) were chemically fixed by their conversion into insoluble phosphate forms and physically encapsulated by the phosphate ceramic. In addition, chemically bonded phosphate ceramics stabilized radioactive elements such U and Pu. This was demonstrated with a detailed stabilization study on cerium used as a surrogate (chemically equivalent but nonradioactive

  17. Continuous-flow centrifugation to collect suspended sediment for chemical analysis

    USGS Publications Warehouse

    Conn, Kathleen E.; Dinicola, Richard S.; Black, Robert W.; Cox, Stephen E.; Sheibley, Richard W.; Foreman, James R.; Senter, Craig A.; Peterson, Norman T.

    2016-12-22

    Recent advances in suspended-sediment monitoring tools and surrogate technologies have greatly improved the ability to quantify suspended-sediment concentrations and to estimate daily, seasonal, and annual suspended-sediment fluxes from rivers to coastal waters. However, little is known about the chemical composition of suspended sediment, and how it may vary spatially between water bodies and temporally within a single system owing to climate, seasonality, land use, and other natural and anthropogenic drivers. Many water-quality contaminants, such as organic and inorganic chemicals, nutrients, and pathogens, preferentially partition in sediment rather than water. Suspended sediment-bound chemical concentrations may be undetected during analysis of unfiltered water samples, owing to small water sample volumes and analytical limitations. Quantification of suspended sediment‑bound chemical concentrations is needed to improve estimates of total chemical concentrations, chemical fluxes, and exposure levels of aquatic organisms and humans in receiving environments. Despite these needs, few studies or monitoring programs measure the chemical composition of suspended sediment, largely owing to the difficulty in consistently obtaining samples of sufficient quality and quantity for laboratory analysis.A field protocol is described here utilizing continuous‑flow centrifugation for the collection of suspended sediment for chemical analysis. The centrifuge used for development of this method is small, lightweight, and portable for the field applications described in this protocol. Project scoping considerations, deployment of equipment and system layout options, and results from various field and laboratory quality control experiments are described. The testing confirmed the applicability of the protocol for the determination of many inorganic and organic chemicals sorbed on suspended sediment, including metals, pesticides, polycyclic aromatic hydrocarbons, and

  18. Bayesian Analysis of Individual Level Personality Dynamics.

    PubMed

    Cripps, Edward; Wood, Robert E; Beckmann, Nadin; Lau, John; Beckmann, Jens F; Cripps, Sally Ann

    2016-01-01

    A Bayesian technique with analyses of within-person processes at the level of the individual is presented. The approach is used to examine whether the patterns of within-person responses on a 12-trial simulation task are consistent with the predictions of ITA theory (Dweck, 1999). ITA theory states that the performance of an individual with an entity theory of ability is more likely to spiral down following a failure experience than the performance of an individual with an incremental theory of ability. This is because entity theorists interpret failure experiences as evidence of a lack of ability which they believe is largely innate and therefore relatively fixed; whilst incremental theorists believe in the malleability of abilities and interpret failure experiences as evidence of more controllable factors such as poor strategy or lack of effort. The results of our analyses support ITA theory at both the within- and between-person levels of analyses and demonstrate the benefits of Bayesian techniques for the analysis of within-person processes. These include more formal specification of the theory and the ability to draw inferences about each individual, which allows for more nuanced interpretations of individuals within a personality category, such as differences in the individual probabilities of spiraling. While Bayesian techniques have many potential advantages for the analyses of processes at the level of the individual, ease of use is not one of them for psychologists trained in traditional frequentist statistical techniques.

  19. Bayesian Analysis of Individual Level Personality Dynamics

    PubMed Central

    Cripps, Edward; Wood, Robert E.; Beckmann, Nadin; Lau, John; Beckmann, Jens F.; Cripps, Sally Ann

    2016-01-01

    A Bayesian technique with analyses of within-person processes at the level of the individual is presented. The approach is used to examine whether the patterns of within-person responses on a 12-trial simulation task are consistent with the predictions of ITA theory (Dweck, 1999). ITA theory states that the performance of an individual with an entity theory of ability is more likely to spiral down following a failure experience than the performance of an individual with an incremental theory of ability. This is because entity theorists interpret failure experiences as evidence of a lack of ability which they believe is largely innate and therefore relatively fixed; whilst incremental theorists believe in the malleability of abilities and interpret failure experiences as evidence of more controllable factors such as poor strategy or lack of effort. The results of our analyses support ITA theory at both the within- and between-person levels of analyses and demonstrate the benefits of Bayesian techniques for the analysis of within-person processes. These include more formal specification of the theory and the ability to draw inferences about each individual, which allows for more nuanced interpretations of individuals within a personality category, such as differences in the individual probabilities of spiraling. While Bayesian techniques have many potential advantages for the analyses of processes at the level of the individual, ease of use is not one of them for psychologists trained in traditional frequentist statistical techniques. PMID:27486415

  20. Assessing levels of consciousness with symbolic analysis.

    PubMed

    Lee, UnCheol; Blain-Moraes, Stefanie; Mashour, George A

    2015-02-13

    'Covert consciousness' is a state in which consciousness is present without the capacity for behavioural response, and it can occur in patients with intraoperative awareness or unresponsive wakefulness syndrome. To detect and prevent this undesirable state, it is critical to develop a reliable neurobiological assessment of an individual's level of consciousness that is independent of behaviour. One such approach that shows potential is measuring surrogates of cortical communication in the brain using electroencephalography (EEG). EEG is practicable in clinical application, but involves many fundamental signal processing problems, including signal-to-noise ratio and high dimensional complexity. Symbolic analysis of EEG can mitigate these problems, improving the measurement of brain connectivity and the ability to successfully assess levels of consciousness. In this article, we review the problem of covert consciousness, basic neurobiological principles of consciousness, current methods of measuring brain connectivity and the advantages of symbolic processing, with a focus on symbolic transfer entropy (STE). Finally, we discuss recent advances and clinical applications of STE and other symbolic analyses to assess levels of consciousness. © 2014 The Author(s) Published by the Royal Society. All rights reserved.

  1. Extension of a System Level Tool for Component Level Analysis

    NASA Technical Reports Server (NTRS)

    Majumdar, Alok; Schallhorn, Paul

    2002-01-01

    This paper presents an extension of a numerical algorithm for network flow analysis code to perform multi-dimensional flow calculation. The one dimensional momentum equation in network flow analysis code has been extended to include momentum transport due to shear stress and transverse component of velocity. Both laminar and turbulent flows are considered. Turbulence is represented by Prandtl's mixing length hypothesis. Three classical examples (Poiseuille flow, Couette flow and shear driven flow in a rectangular cavity) are presented as benchmark for the verification of the numerical scheme.

  2. Extension of a System Level Tool for Component Level Analysis

    NASA Technical Reports Server (NTRS)

    Majumdar, Alok; Schallhorn, Paul; McConnaughey, Paul K. (Technical Monitor)

    2001-01-01

    This paper presents an extension of a numerical algorithm for network flow analysis code to perform multi-dimensional flow calculation. The one dimensional momentum equation in network flow analysis code has been extended to include momentum transport due to shear stress and transverse component of velocity. Both laminar and turbulent flows are considered. Turbulence is represented by Prandtl's mixing length hypothesis. Three classical examples (Poiseuille flow, Couette flow, and shear driven flow in a rectangular cavity) are presented as benchmark for the verification of the numerical scheme.

  3. Atmospheric particulate matter levels, chemical composition and optical absorbing properties in Camagüey, Cuba.

    PubMed

    Barja, Boris; Mogo, Sandra; Cachorro, Victoria E; Antuña, Juan Carlos; Estevan, Rene; Rodrigues, Ana; de Frutos, Ángel

    2013-02-01

    Atmospheric aerosol particles were collected at Camagüey, Cuba, during the period from February 2008 to April 2009 in order to know the particulate matter levels (PM) together with a general chemical and absorption characterization. The aerosols collection was carried out with a low volume particulate impactor twice a week. Gravimetric analysis of the particulate matter fractions PM10 and PM1 was carried out. An analysis of the eight major inorganic species (Na (+), K(+), Ca(2+), Mg(2+), NH4 (+), Cl(-), NO3(-) and SO4 (2-)) using ionic chromatography was conducted. The results were analyzed in two periods, the high aerosol concentration period (May to August) and the period with low aerosol concentration (the other months). During the high concentration period the average PM10 and PM1 levels were 35.11 μg m (-3) (std = 15.45 μg m(-3)) and 16.86 μg m(-3) (std = 6.14 μg m (-3)). During the low concentration period the average PM10 and PM1 levels were 23.13 μg m (-3) (std = 5.00 μg m(-3)) and 13.00 μg m(-3) (std = 4.02 μg m (-3)). For both periods, Cl(-), Na(+) and NO3 (-) are the predominant species in the coarse fraction (PM1-10), and SO 4(2-)and NH4(+) are the predominant species in the fine fraction (PM1). The spectral aerosol absorption coefficient, σ a, was measured for the wavelength range 400-700 nm with 10 nm steps. The σ a values were obtained with a filter transmission method for the fine fraction and were evaluated for 54 days covering a wide range of atmospheric conditions including a Saharan dust intrusion. σ a ranges from 8.5 M m(-1) to 34.5 M m(-1) at a wavelength of 550 nm, with a mean value of 18.7 M m (-1). The absorption Ångström parameter, αa, calculated for the pair of wavelengths (450/700 nm) presents a mean value of 0.33 (std = 0.19), which is a very low value comparing with those that can be found in the bibliography. Although the sampling period is short, these data represent the first evaluation of PM values with their

  4. Field-Level Sublethal Effects of Approved Bee Hive Chemicals on Honey Bees (Apis mellifera L)

    PubMed Central

    Berry, Jennifer A.; Hood, W. Michael; Pietravalle, Stéphane; Delaplane, Keith S.

    2013-01-01

    In a study replicated across two states and two years, we tested the sublethal effects on honey bees of the miticides Apistan (tau fluvalinate) and Check Mite+ (coumaphos) and the wood preservative copper naphthenate applied at label rates in field conditions. A continuous covariate, a colony Varroa mite index, helped us disambiguate the effects of the chemicals on bees while adjusting for a presumed benefit of controlling mites. Mite levels in colonies treated with Apistan or Check Mite+ were not different from levels in non-treated controls. Experimental chemicals significantly decreased 3-day brood survivorship and increased construction of queen supercedure cells compared to non-treated controls. Bees exposed to Check Mite+ as immatures had higher legacy mortality as adults relative to non-treated controls, whereas bees exposed to Apistan had improved legacy mortality relative to non-treated controls. Relative to non-treated controls, Check Mite+ increased adult emergence weight. Although there was a treatment effect on a test of associative learning, it was not possible to statistically separate the treatment means, but bees treated with Apistan performed comparatively well. And finally, there were no detected effects of bee hive chemical on colony bee population, amount of brood, amount of honey, foraging rate, time required for marked released bees to return to their nest, percentage of released bees that return to the nest, and colony Nosema spore loads. To our knowledge, this is the first study to examine sublethal effects of bee hive chemicals applied at label rates under field conditions while disambiguating the results from mite control benefits realized from the chemicals. Given the poor performance of the miticides at reducing mites and their inconsistent effects on the host, these results defend the use of bee health management practices that minimize use of exotic hive chemicals. PMID:24204638

  5. Field-level sublethal effects of approved bee hive chemicals on Honey Bees (Apis mellifera L).

    PubMed

    Berry, Jennifer A; Hood, W Michael; Pietravalle, Stéphane; Delaplane, Keith S

    2013-01-01

    In a study replicated across two states and two years, we tested the sublethal effects on honey bees of the miticides Apistan (tau fluvalinate) and Check Mite+ (coumaphos) and the wood preservative copper naphthenate applied at label rates in field conditions. A continuous covariate, a colony Varroa mite index, helped us disambiguate the effects of the chemicals on bees while adjusting for a presumed benefit of controlling mites. Mite levels in colonies treated with Apistan or Check Mite+ were not different from levels in non-treated controls. Experimental chemicals significantly decreased 3-day brood survivorship and increased construction of queen supercedure cells compared to non-treated controls. Bees exposed to Check Mite+ as immatures had higher legacy mortality as adults relative to non-treated controls, whereas bees exposed to Apistan had improved legacy mortality relative to non-treated controls. Relative to non-treated controls, Check Mite+ increased adult emergence weight. Although there was a treatment effect on a test of associative learning, it was not possible to statistically separate the treatment means, but bees treated with Apistan performed comparatively well. And finally, there were no detected effects of bee hive chemical on colony bee population, amount of brood, amount of honey, foraging rate, time required for marked released bees to return to their nest, percentage of released bees that return to the nest, and colony Nosema spore loads. To our knowledge, this is the first study to examine sublethal effects of bee hive chemicals applied at label rates under field conditions while disambiguating the results from mite control benefits realized from the chemicals. Given the poor performance of the miticides at reducing mites and their inconsistent effects on the host, these results defend the use of bee health management practices that minimize use of exotic hive chemicals.

  6. Integrated Numerical Simulation of Thermo-Hydro-Chemical Phenomena Associated with Geologic Disposal of High-Level Radioactive Waste

    NASA Astrophysics Data System (ADS)

    Park, Sang-Uk; Kim, Jun-Mo; Kihm, Jung-Hwi

    2014-05-01

    chemical transport including dissolution and precipitation of minerals and groundwater quality changes due to heat generation associated with geologic disposal of high-level radioactive waste. Therefore, it is expected that the thermo-hydro-chemical numerical simulation approach suggested in this study can be utilized reasonably and widely in optimization, improvement, cost reduction, potential risk analysis, mitigation, and policy establishment related to geologic disposal of high-level radioactive waste. This work was supported by the Radioactive Waste Management Program funded by the Korea Institute of Energy Technology Evaluation and Planning (KETEP), Ministry of Trade, Industry and Energy, Republic of Korea.

  7. The impact of plant chemical diversity on plant-herbivore interactions at the community level.

    PubMed

    Salazar, Diego; Jaramillo, Alejandra; Marquis, Robert J

    2016-08-01

    Understanding the role of diversity in ecosystem processes and species interactions is a central goal of ecology. For plant-herbivore interactions, it has been hypothesized that when plant species diversity is reduced, loss of plant biomass to herbivores increases. Although long-standing, this hypothesis has received mixed support. Increasing plant chemical diversity with increasing plant taxonomic diversity is likely to be important for plant-herbivore interactions at the community level, but the role of chemical diversity is unexplored. Here we assess the effect of volatile chemical diversity on patterns of herbivore damage in naturally occurring patches of Piper (Piperaceae) shrubs in a Costa Rican lowland wet forest. Volatile chemical diversity negatively affected total, specialist, and generalist herbivore damage. Furthermore, there were differences between the effects of high-volatility and low-volatility chemical diversity on herbivore damage. High-volatility diversity reduced specialist herbivory, while low-volatility diversity reduced generalist herbivory. Our data suggest that, although increased plant diversity is expected to reduce average herbivore damage, this pattern is likely mediated by the diversity of defensive compounds and general classes of anti-herbivore traits, as well as the degree of specialization of the herbivores attacking those plants.

  8. Deciphering chemical order/disorder and material properties at the single-atom level

    DOE PAGES

    Yang, Yongsoo; Chen, Chien-Chun; Scott, M. C.; ...

    2017-02-01

    The properties and functionalities of materials are strongly influenced by the three-dimensional (3D) arrangements of atoms and defects. Correlating 3D atomic structure and chemical order/disorder with material properties is essential to understand microscopic mechanisms and engineer new materials. Here, we use iron-platinum nanoparticles as a model system to reveal chemical order/disorder and magnetic properties at the single-atom level. We also determined the 3D coordinates of 6,569 iron and 16,627 platinum atoms in an iron-platinum nanoparticle with 22pm precision. We identified rich structural variety and chemical order/disorder including 3D grains with different compositions, orientations, anti-phase boundaries, anti-site point defects and swapmore » defects. We show for the first time that measured 3D atomic coordinates and chemical species with defects can be used as direct input for density functional theory calculations of material properties such as local magnetocrystalline anisotropy. This work not only opens the door to determining the 3D chemical order/disorder of a wide range of nanostructured materials with atomic resolution, but also promises to understand structure-property relationships at the most fundamental scale.« less

  9. Comparison of sugar molecule decomposition through glucose and fructose: a high-level quantum chemical study.

    SciTech Connect

    Assary, R. S.; Curtiss, L. A.

    2012-02-01

    Efficient chemical conversion of biomass is essential to produce sustainable energy and industrial chemicals. Industrial level conversion of glucose to useful chemicals, such as furfural, hydroxymethylfurfural, and levulinic acid, is a major step in the biomass conversion but is difficult because of the formation of undesired products and side reactions. To understand the molecular level reaction mechanisms involved in the decomposition of glucose and fructose, we have carried out high-level quantum chemical calculations [Gaussian-4 (G4) theory]. Selective 1,2-dehydration, keto-enol tautomerization, isomerization, retro-aldol condensation, and hydride shifts of glucose and fructose molecules were investigated. Detailed kinetic and thermodynamic analyses indicate that, for acyclic glucose and fructose molecules, the dehydration and isomerization require larger activation barriers compared to the retro-aldol reaction at 298 K in neutral medium. The retro-aldol reaction results in the formation of C2 and C4 species from glucose and C3 species from fructose. The formation of the most stable C3 species, dihydroxyacetone from fructose, is thermodynamically downhill. The 1,3-hydride shift leads to the cleavage of the C-C bond in the acyclic species; however, the enthalpy of activation is significantly higher (50-55 kcal/mol) than that of the retro-aldol reaction (38 kcal/mol) mainly because of the sterically hindered distorted four-membered transition state compared to the hexa-membered transition state in the retro-aldol reaction. Both tautomerization and dehydration are catalyzed by a water molecule in aqueous medium; however, water has little effect on the retro-aldol reaction. Isomerization of glucose to fructose and glyceraldehyde to dihydroxyacetone proceeds through hydride shifts that require an activation enthalpy of about 40 kcal/mol at 298 K in water medium. This investigation maps out accurate energetics of the decomposition of glucose and fructose molecules

  10. Automating the analytical laboratory via the Chemical Analysis Automation paradigm

    SciTech Connect

    Hollen, R.; Rzeszutko, C.

    1997-10-01

    To address the need for standardization within the analytical chemistry laboratories of the nation, the Chemical Analysis Automation (CAA) program within the US Department of Energy, Office of Science and Technology`s Robotic Technology Development Program is developing laboratory sample analysis systems that will automate the environmental chemical laboratories. The current laboratory automation paradigm consists of islands-of-automation that do not integrate into a system architecture. Thus, today the chemist must perform most aspects of environmental analysis manually using instrumentation that generally cannot communicate with other devices in the laboratory. CAA is working towards a standardized and modular approach to laboratory automation based upon the Standard Analysis Method (SAM) architecture. Each SAM system automates a complete chemical method. The building block of a SAM is known as the Standard Laboratory Module (SLM). The SLM, either hardware or software, automates a subprotocol of an analysis method and can operate as a standalone or as a unit within a SAM. The CAA concept allows the chemist to easily assemble an automated analysis system, from sample extraction through data interpretation, using standardized SLMs without the worry of hardware or software incompatibility or the necessity of generating complicated control programs. A Task Sequence Controller (TSC) software program schedules and monitors the individual tasks to be performed by each SLM configured within a SAM. The chemist interfaces with the operation of the TSC through the Human Computer Interface (HCI), a logical, icon-driven graphical user interface. The CAA paradigm has successfully been applied in automating EPA SW-846 Methods 3541/3620/8081 for the analysis of PCBs in a soil matrix utilizing commercially available equipment in tandem with SLMs constructed by CAA.

  11. Exploring Chemical Analysis, 1st Edition (by Daniel C. Harris)

    NASA Astrophysics Data System (ADS)

    Wright, John C.

    1998-01-01

    W. H. Freeman: New York, 1997. ISBN: 0716730421. $80.00. Daniel Harris's book Quantitative Chemical Analysis is one of the 1000-pound gorillas for introductory analytical chemistry, both because of its dominance in the field and its size and information content. Students find the writing informal, interesting, and clear. Faculty like the completeness of the book and its sound treatment of the subject matter. It contains everything that an introductory analytical course could possibly want. Daniel Harris's recent book, Exploring Chemical Analysis, is a tamed version of the 1000-pound gorilla for nonchemistry majors. Students will find the same informality, interest, and clarity as in the earlier text but they will also find the book a comfortable companion. Faculty will find an abbreviated but excellent treatment of the subject matter. It contains most of the things that an introductory nonmajors analytical course should want.

  12. Device for high spatial resolution chemical analysis of a sample and method of high spatial resolution chemical analysis

    DOEpatents

    Van Berkel, Gary J.

    2015-10-06

    A system and method for analyzing a chemical composition of a specimen are described. The system can include at least one pin; a sampling device configured to contact a liquid with a specimen on the at least one pin to form a testing solution; and a stepper mechanism configured to move the at least one pin and the sampling device relative to one another. The system can also include an analytical instrument for determining a chemical composition of the specimen from the testing solution. In particular, the systems and methods described herein enable chemical analysis of specimens, such as tissue, to be evaluated in a manner that the spatial-resolution is limited by the size of the pins used to obtain tissue samples, not the size of the sampling device used to solubilize the samples coupled to the pins.

  13. Evaluation of risk assessment guideline levels for the chemical warfare agents mustard, GB, and VX.

    PubMed

    Hartmann, Heidi M

    2002-06-01

    The U.S. Army has estimated acute lethality guideline levels for inhalation of the chemical warfare agents mustard, GB, and VX. These levels are expressed as dosages measured in milligram-minutes per cubic meter (mg-min/m(3)). The National Advisory Council has also proposed acute emergency guideline levels (AEGLs) for the agents. The AEGLs are threshold exposure limits for the general public for mild effects, serious adverse effects, and lethality. They are expressed as air concentrations (in units of mg/m(3)) and are applicable to emergency exposure periods ranging from 10 min to 8 h. The report discusses strengths and deficiencies in the levels, important parameters (i.e., exposure time, breathing rate) that need to be explicitly addressed in deriving the guideline levels, and possible impacts that could result from using AEGLs instead of guideline dosages in future assessments.

  14. Cluster chemical ionization for improved confidence level in sample identification by gas chromatography/mass spectrometry.

    PubMed

    Fialkov, Alexander B; Amirav, Aviv

    2003-01-01

    Upon the supersonic expansion of helium mixed with vapor from an organic solvent (e.g. methanol), various clusters of the solvent with the sample molecules can be formed. As a result of 70 eV electron ionization of these clusters, cluster chemical ionization (cluster CI) mass spectra are obtained. These spectra are characterized by the combination of EI mass spectra of vibrationally cold molecules in the supersonic molecular beam (cold EI) with CI-like appearance of abundant protonated molecules, together with satellite peaks corresponding to protonated or non-protonated clusters of sample compounds with 1-3 solvent molecules. Like CI, cluster CI preferably occurs for polar compounds with high proton affinity. However, in contrast to conventional CI, for non-polar compounds or those with reduced proton affinity the cluster CI mass spectrum converges to that of cold EI. The appearance of a protonated molecule and its solvent cluster peaks, plus the lack of protonation and cluster satellites for prominent EI fragments, enable the unambiguous identification of the molecular ion. In turn, the insertion of the proper molecular ion into the NIST library search of the cold EI mass spectra eliminates those candidates with incorrect molecular mass and thus significantly increases the confidence level in sample identification. Furthermore, molecular mass identification is of prime importance for the analysis of unknown compounds that are absent in the library. Examples are given with emphasis on the cluster CI analysis of carbamate pesticides, high explosives and unknown samples, to demonstrate the usefulness of Supersonic GC/MS (GC/MS with supersonic molecular beam) in the analysis of these thermally labile compounds. Cluster CI is shown to be a practical ionization method, due to its ease-of-use and fast instrumental conversion between EI and cluster CI, which involves the opening of only one valve located at the make-up gas path. The ease-of-use of cluster CI is analogous

  15. Electrochemical approaches for chemical and biological analysis on Mars

    NASA Technical Reports Server (NTRS)

    Kounaves, Samuel P.

    2003-01-01

    Obtaining in situ chemical data from planetary bodies such as Mars or Europa can present significant challenges. The one analytical technique that has many of the requisite characteristics to meet such a challenge is electroanalysis. Described here are three electroanalytical devices designed for in situ geochemical and biological analysis on Mars. The Mars Environmental Compatibility Assessment (MECA) was built and flight qualified for the now cancelled NASA Mars 2001 Lander. Part of MECA consisted of four "cells" containing arrays of electrochemical based sensors for measuring the ionic species in soil samples. A next-generation MECA, the Robotic Chemical Analysis Laboratory (RCAL), uses a carousel-type system to allow for greater customization of analytical procedures. A second instrument, proposed as part of the 2007 CryoScout mission, consists of a flow-through inorganic chemical analyzer (MICA). CryoScout is a torpedo-like device designed for subsurface investigation of the stratigraphic climate record embedded in Mars' north polar cap. As the CryoScout melts its way through the ice cap, MICA will collect and analyze the meltwater for a variety of inorganics and chemical parameters. By analyzing the chemistry locked in the layers of dust, salt, and ice, geologists will be able to determine the recent history of climate, water, and atmosphere on Mars and link it to the past. Finally, electroanalysis shows its abilities in the detection of possible microorganism on Mars or elsewhere in the solar system. To identify an unknown microorganism, one that may not even use Earth-type biochemistry, requires a detection scheme which makes minimal assumptions and looks for the most general features. Recent work has demonstrated that the use of an array of electrochemical sensors which monitors the changes in a solution via electrical conductivity, pH, and ion selective electrodes, can be used to detect minute chemical perturbations caused by the growth of bacteria and

  16. Mapping allostery through the covariance analysis of NMR chemical shifts

    PubMed Central

    Selvaratnam, Rajeevan; Chowdhury, Somenath; VanSchouwen, Bryan; Melacini, Giuseppe

    2011-01-01

    Allostery is a fundamental mechanism of regulation in biology. The residues at the end points of long-range allosteric perturbations are commonly identified by the comparative analyses of structures and dynamics in apo and effector-bound states. However, the networks of interactions mediating the propagation of allosteric signals between the end points often remain elusive. Here we show that the covariance analysis of NMR chemical shift changes caused by a set of covalently modified analogs of the allosteric effector (i.e., agonists and antagonists) reveals extended networks of coupled residues. Unexpectedly, such networks reach not only sites subject to effector-dependent structural variations, but also regions that are controlled by dynamically driven allostery. In these regions the allosteric signal is propagated mainly by dynamic rather than structural modulations, which result in subtle but highly correlated chemical shift variations. The proposed chemical shift covariance analysis (CHESCA) identifies interresidue correlations based on the combination of agglomerative clustering (AC) and singular value decomposition (SVD). AC results in dendrograms that define functional clusters of coupled residues, while SVD generates score plots that provide a residue-specific dissection of the contributions to binding and allostery. The CHESCA approach was validated by applying it to the cAMP-binding domain of the exchange protein directly activated by cAMP (EPAC) and the CHESCA results are in full agreement with independent mutational data on EPAC activation. Overall, CHESCA is a generally applicable method that utilizes a selected chemical library of effector analogs to quantitatively decode the binding and allosteric information content embedded in chemical shift changes. PMID:21444788

  17. Electrochemical approaches for chemical and biological analysis on Mars.

    PubMed

    Kounaves, Samuel P

    2003-02-17

    Obtaining in situ chemical data from planetary bodies such as Mars or Europa can present significant challenges. The one analytical technique that has many of the requisite characteristics to meet such a challenge is electroanalysis. Described here are three electroanalytical devices designed for in situ geochemical and biological analysis on Mars. The Mars Environmental Compatibility Assessment (MECA) was built and flight qualified for the now cancelled NASA Mars 2001 Lander. Part of MECA consisted of four "cells" containing arrays of electrochemical based sensors for measuring the ionic species in soil samples. A next-generation MECA, the Robotic Chemical Analysis Laboratory (RCAL), uses a carousel-type system to allow for greater customization of analytical procedures. A second instrument, proposed as part of the 2007 CryoScout mission, consists of a flow-through inorganic chemical analyzer (MICA). CryoScout is a torpedo-like device designed for subsurface investigation of the stratigraphic climate record embedded in Mars' north polar cap. As the CryoScout melts its way through the ice cap, MICA will collect and analyze the meltwater for a variety of inorganics and chemical parameters. By analyzing the chemistry locked in the layers of dust, salt, and ice, geologists will be able to determine the recent history of climate, water, and atmosphere on Mars and link it to the past. Finally, electroanalysis shows its abilities in the detection of possible microorganism on Mars or elsewhere in the solar system. To identify an unknown microorganism, one that may not even use Earth-type biochemistry, requires a detection scheme which makes minimal assumptions and looks for the most general features. Recent work has demonstrated that the use of an array of electrochemical sensors which monitors the changes in a solution via electrical conductivity, pH, and ion selective electrodes, can be used to detect minute chemical perturbations caused by the growth of bacteria and

  18. Material Cycles and Chemicals: Dynamic Material Flow Analysis of Contaminants in Paper Recycling.

    PubMed

    Pivnenko, Kostyantyn; Laner, David; Astrup, Thomas F

    2016-11-15

    This study provides a systematic approach for assessment of contaminants in materials for recycling. Paper recycling is used as an illustrative example. Three selected chemicals, bisphenol A (BPA), diethylhexyl phthalate (DEHP) and mineral oil hydrocarbons (MOHs), are evaluated within the paper cycle. The approach combines static material flow analysis (MFA) with dynamic material and substance flow modeling. The results indicate that phasing out of chemicals is the most effective measure for reducing chemical contamination. However, this scenario was also associated with a considerable lag phase (between approximately one and three decades) before the presence of chemicals in paper products could be considered insignificant. While improved decontamination may appear to be an effective way of minimizing chemicals in products, this may also result in lower production yields. Optimized waste material source-segregation and collection was the least effective strategy for reducing chemical contamination, if the overall recycling rates should be maintained at the current level (approximately 70% for Europe). The study provides a consistent approach for evaluating contaminant levels in material cycles. The results clearly indicate that mass-based recycling targets are not sufficient to ensure high quality material recycling.

  19. Analysis of the stochastic excitability in the flow chemical reactor

    SciTech Connect

    Bashkirtseva, Irina

    2015-11-30

    A dynamic model of the thermochemical process in the flow reactor is considered. We study an influence of the random disturbances on the stationary regime of this model. A phenomenon of noise-induced excitability is demonstrated. For the analysis of this phenomenon, a constructive technique based on the stochastic sensitivity functions and confidence domains is applied. It is shown how elaborated technique can be used for the probabilistic analysis of the generation of mixed-mode stochastic oscillations in the flow chemical reactor.

  20. Analysis of the stochastic excitability in the flow chemical reactor

    NASA Astrophysics Data System (ADS)

    Bashkirtseva, Irina

    2015-11-01

    A dynamic model of the thermochemical process in the flow reactor is considered. We study an influence of the random disturbances on the stationary regime of this model. A phenomenon of noise-induced excitability is demonstrated. For the analysis of this phenomenon, a constructive technique based on the stochastic sensitivity functions and confidence domains is applied. It is shown how elaborated technique can be used for the probabilistic analysis of the generation of mixed-mode stochastic oscillations in the flow chemical reactor.

  1. Acute to chronic ratios in aquatic toxicity--variation across trophic levels and relationship with chemical structure.

    PubMed

    Ahlers, Jan; Riedhammer, Caroline; Vogliano, Michaela; Ebert, Ralf-Uwe; Kühne, Ralph; Schüürmann, Gerrit

    2006-11-01

    For fish, daphnids, and algae, acute to chronic ratios (ACRs) have been determined from experimental data regarding new and existing chemicals. Only test results in accord with the European Union Technical Guidance Document (TGD) and validated by authorities were considered. Whereas the median ACRs of 10.5 (fish), 7.0 (daphnids), and 5.4 (algae) are well below the ACR safety factor of 100 as implied by the TGD, individual ACRs vary considerably and go up to 4400. The results suggest that a safety factor of 100 is not protective for all chemicals and trophic levels. Neither a correlation between ACR and baseline toxicity as modeled through the logarithmic octanol-water partition coefficient nor an ACR correlation across trophic levels exists. Narcosis is associated with a preference for a low ACR; nevertheless, low ACRs are frequently obtained for nonnarcotics. Analysis of chemical structures led to the derivation of structural alerts to identify compounds with a significantly increased potential for a high ACR, which may prove to be useful in setting test priorities. At present, however, life-cycle tests are the only way to conservatively predict long-term toxicity.

  2. Stabilization of lead-rich low-level mixed wastes in chemically bonded phosphate ceramic.

    SciTech Connect

    Jeong, S.-Y.

    1999-08-10

    A chemically bonded magnesium potassium phosphate ceramic has been developed by an acid-base reaction at room temperature, for use in stabilizing U.S. Department of Energy low-level mixed waste streams that include hazardous metals and low-level radioactive elements. Using this ceramic, we solidified, in monolithic waste forms, low-level mixed waste streams containing various levels of PbCl{sub 2} and PbCO{sub 3}. These final waste forms were evaluated for their land disposal suitability. The results showed low open porosity (1.48-4.61 vol.%); hence, low permeability, and higher compression strengths (4310-6734 psi) that were one order of magnitude above that required. The level of lead in the leachate following the Toxicity Characteristic Leaching Procedure test was reduced from 50,000 to <0.1 ppm. Leachability indexes from the long-term leaching test (ANS 16.1 test) were between 11.9 and 13.6. This excellent lead retention is due to its chemical fixation as insoluble lead phosphate and to physical encapsulation by the phosphate matrix.

  3. A quantitative screening-level approach to incorporate chemical exposure and risk/safety into alternative assessment evaluations.

    PubMed

    Arnold, Scott M; Greggs, Bill; Goyak, Katy O; Landenberger, Bryce D; Mason, Ann M; Howard, Brett; Zaleski, Rosemary; Howard, Brett; Zaleski, Rosemary T

    2017-03-10

    As the general public and retailers ask for disclosure of chemical ingredients in the marketplace, a number of hazard screening tools were developed to evaluate the so called "greenness" of individual chemical ingredients and/or formulations. The majority of these tools focus only on hazard, often using chemical lists, ignoring the other part of the risk equation: exposure. Using a hazard-only focus can result in regrettable substitutions, changing one chemical ingredient for another that turns out to be more hazardous or shifts the toxicity burden to others. To minimize the incidents of regrettable substitutions, BizNGO describes 'Common Principles' to frame a process for informed substitution. Two of the six principles state reduce hazard and minimize exposure. A number of frameworks have emerged to evaluate and assess alternatives. One framework developed by leading experts under the auspices of the U.S. National Academy of Sciences recommended that hazard and exposure be specifically addressed in the same step when assessing candidate alternatives. For the alternative assessment community, this paper serves as an informational resource for considering exposure in an alternatives assessment using elements of problem formulation; product identity, use, and composition; hazard analysis; exposure analysis; and risk characterization. These conceptual elements build upon practices from government, academia, and industry and are exemplified through two hypothetical case studies demonstrating the questions asked and decisions faced in new product development. These two case studies - inhalation exposure to a generic paint product and environmental exposure to a shampoo rinsed down the drain - demonstrate the criteria, considerations, and methods required to combine exposure models addressing human health and environmental impacts to provide a screening level hazard/exposure (risk) analysis. This paper informs practices for these elements within a comparative risk

  4. Application of Surface Chemical Analysis Tools for Characterization of Nanoparticles

    PubMed Central

    Baer, DR; Gaspar, DJ; Nachimuthu, P; Techane, SD; Castner, DG

    2010-01-01

    The important role that surface chemical analysis methods can and should play in the characterization of nanoparticles is described. The types of information that can be obtained from analysis of nanoparticles using Auger electron spectroscopy (AES); X-ray photoelectron spectroscopy (XPS); time of flight secondary ion mass spectrometry (TOF-SIMS); low energy ion scattering (LEIS); and scanning probe microscopy (SPM), including scanning tunneling microscopy (STM) and atomic force microscopy (AFM), are briefly summarized. Examples describing the characterization of engineered nanoparticles are provided. Specific analysis considerations and issues associated with using surface analysis methods for the characterization of nanoparticles are discussed and summarized, along with the impact that shape instability, environmentally induced changes, deliberate and accidental coating, etc., have on nanoparticle properties. PMID:20052578

  5. Chemical analysis of Alaskan Iq'mik smokeless tobacco.

    PubMed

    Hearn, Bryan A; Renner, Caroline C; Ding, Yan S; Vaughan-Watson, Christina; Stanfill, Stephen B; Zhang, Liqin; Polzin, Gregory M; Ashley, David L; Watson, Clifford H

    2013-07-01

    Iq'mik, a form of smokeless tobacco (ST), is traditionally used by Cup'ik and Yup'ik Eskimo people of western Alaska. Iq'mik is sometimes incorrectly considered to be a healthier alternative to smoking because its ingredients are perceived as "natural." Our chemical characterization of iq'mik shows that iq'mik is not a safe alternative to smoking or other ST use. We measured nicotine and pH levels of tobacco and ash used to prepare iq'mik. We also characterized levels of toxins which are known to be present in ST including tobacco-specific nitrosamines (TSNAs) and polycyclic aromatic hydrocarbons (PAHs) using chromatographic separations coupled with isotope dilution mass spectrometry. Nicotine content in the iq'mik tobacco was very high, ranging from 35 to 43 mg/g, with a mean of 39 mg/g. The pH of the iq'mik tobacco-ash mixture was 11, an extremely high level compared with most ST products. High levels of PAHs were seen in the fire-cured tobacco samples with a benzo[a]pyrene level of 87 ng/g. Average TSNA levels in the tobacco were 34, 2,700, and 340 ng/g for 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol (NNAL), N'-nitrosonornicotine (NNN), and 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK), respectively. Iq'mik contains high levels of the more easily absorbed unionized nicotine as well as known carcinogenic TSNAs and PAHs. The perception that iq'mik is less hazardous than other tobacco products due to the use of "natural" ingredients is not warranted. This chemical characterization of iq'mik gives a better understanding of the risk of possible adverse health effects of its use.

  6. Improvement of wafer-level Cu-to-Cu bonding quality using wet chemical pretreatment.

    PubMed

    Kim, Jae-Won; Jeon, Seong-Jae; Lee, Hak-Joo; Hyun, Seungmin; Park, Young-Bae

    2012-04-01

    We have evaluated the effect of wet chemical treatment on the interfacial bonding strength of Cu-to-Cu direct bonding. The oxide on a Cu-deposited wafer can be removed by a solution made of hydrofluoric acid and sulfuric acid (HF/H2SO4) or diluted hydrochloric acid (HCl/H2O), which can also improve the bonding quality of Cu-to-Cu bonds. Two 4-inch Cu-deposited wafers were bonded at 250 degrees C via the thermo-compression method. The interfacial adhesion energy of Cu-to-Cu bonding was quantitatively measured by the four-point bending method. After chemical pretreatment for 30 seconds with HF/H2SO4 and HCl:H2O solutions, the measured interfacial adhesion energies were 4.91 J/m2 and 5.51 J/m2, respectively. Microstructural examination of the Cu bonding interfaces showed that the interfacial bonding quality of Cu-to-Cu bonds improved under proper wet chemical etching conditions. Wafer-level cleaning by wet chemical treatment of the Cu surface was found to be a very effective way to improve the bonding quality of Cu bonds, even at bonding temperatures lower than 300 degrees C.

  7. Remote ignitability analysis of high-level radioactive waste

    SciTech Connect

    Lundholm, C.W.; Morgan, J.M.; Shurtliff, R.M.; Trejo, L.E.

    1992-09-01

    The Idaho Chemical Processing Plant (ICPP), was used to reprocess nuclear fuel from government owned reactors to recover the unused uranium-235. These processes generated highly radioactive liquid wastes which are stored in large underground tanks prior to being calcined into a granular solid. The Resource Conservation and Recovery Act (RCRA) and state/federal clean air statutes require waste characterization of these high level radioactive wastes for regulatory permitting and waste treatment purposes. The determination of the characteristic of ignitability is part of the required analyses prior to calcination and waste treatment. To perform this analysis in a radiologically safe manner, a remoted instrument was needed. The remote ignitability Method and Instrument will meet the 60 deg. C. requirement as prescribed for the ignitability in method 1020 of SW-846. The method for remote use will be equivalent to method 1020 of SW-846.

  8. LSENS - GENERAL CHEMICAL KINETICS AND SENSITIVITY ANALYSIS CODE

    NASA Technical Reports Server (NTRS)

    Bittker, D. A.

    1994-01-01

    LSENS has been developed for solving complex, homogeneous, gas-phase, chemical kinetics problems. The motivation for the development of this program is the continuing interest in developing detailed chemical reaction mechanisms for complex reactions such as the combustion of fuels and pollutant formation and destruction. A reaction mechanism is the set of all elementary chemical reactions that are required to describe the process of interest. Mathematical descriptions of chemical kinetics problems constitute sets of coupled, nonlinear, first-order ordinary differential equations (ODEs). The number of ODEs can be very large because of the numerous chemical species involved in the reaction mechanism. Further complicating the situation are the many simultaneous reactions needed to describe the chemical kinetics of practical fuels. For example, the mechanism describing the oxidation of the simplest hydrocarbon fuel, methane, involves over 25 species participating in nearly 100 elementary reaction steps. Validating a chemical reaction mechanism requires repetitive solutions of the governing ODEs for a variety of reaction conditions. Analytical solutions to the systems of ODEs describing chemistry are not possible, except for the simplest cases, which are of little or no practical value. Consequently, there is a need for fast and reliable numerical solution techniques for chemical kinetics problems. In addition to solving the ODEs describing chemical kinetics, it is often necessary to know what effects variations in either initial condition values or chemical reaction mechanism parameters have on the solution. Such a need arises in the development of reaction mechanisms from experimental data. The rate coefficients are often not known with great precision and in general, the experimental data are not sufficiently detailed to accurately estimate the rate coefficient parameters. The development of a reaction mechanism is facilitated by a systematic sensitivity analysis

  9. LSENS - GENERAL CHEMICAL KINETICS AND SENSITIVITY ANALYSIS CODE

    NASA Technical Reports Server (NTRS)

    Bittker, D. A.

    1994-01-01

    LSENS has been developed for solving complex, homogeneous, gas-phase, chemical kinetics problems. The motivation for the development of this program is the continuing interest in developing detailed chemical reaction mechanisms for complex reactions such as the combustion of fuels and pollutant formation and destruction. A reaction mechanism is the set of all elementary chemical reactions that are required to describe the process of interest. Mathematical descriptions of chemical kinetics problems constitute sets of coupled, nonlinear, first-order ordinary differential equations (ODEs). The number of ODEs can be very large because of the numerous chemical species involved in the reaction mechanism. Further complicating the situation are the many simultaneous reactions needed to describe the chemical kinetics of practical fuels. For example, the mechanism describing the oxidation of the simplest hydrocarbon fuel, methane, involves over 25 species participating in nearly 100 elementary reaction steps. Validating a chemical reaction mechanism requires repetitive solutions of the governing ODEs for a variety of reaction conditions. Analytical solutions to the systems of ODEs describing chemistry are not possible, except for the simplest cases, which are of little or no practical value. Consequently, there is a need for fast and reliable numerical solution techniques for chemical kinetics problems. In addition to solving the ODEs describing chemical kinetics, it is often necessary to know what effects variations in either initial condition values or chemical reaction mechanism parameters have on the solution. Such a need arises in the development of reaction mechanisms from experimental data. The rate coefficients are often not known with great precision and in general, the experimental data are not sufficiently detailed to accurately estimate the rate coefficient parameters. The development of a reaction mechanism is facilitated by a systematic sensitivity analysis

  10. Kojak: Efficient analysis of chemically cross-linked protein complexes

    PubMed Central

    Hoopmann, Michael R.; Zelter, Alex; Johnson, Richard S.; Riffle, Michael; MacCoss, Michael J.; Davis, Trisha N.; Moritz, Robert L.

    2015-01-01

    Protein chemical cross-linking and mass spectrometry enable the analysis of protein-protein interactions and protein topologies, however complicated cross-linked peptide spectra require specialized algorithms to identify interacting sites. The Kojak cross-linking software application is a new, efficient approach to identify cross-linked peptides, enabling large-scale analysis of protein-protein interactions by chemical cross-linking techniques. The algorithm integrates spectral processing and scoring schemes adopted from traditional database search algorithms, and can identify cross-linked peptides using many different chemical cross-linkers, with or without heavy isotope labels. Kojak was used to analyze both novel and existing datasets, and was compared with existing cross-linking algorithms. The algorithm provided increased cross-link identifications over existing algorithms, and equally importantly, the results in a fraction of computational time. The Kojak algorithm is open-source, cross-platform, and freely available. This software provides both existing and new cross-linking researchers alike an effective way to derive additional cross-link identifications from new or existing datasets. For new users, it provides a simple analytical resource resulting in more cross-link identifications than other methods. PMID:25812159

  11. Chemical analysis of Panax quinquefolius (North American ginseng): A review.

    PubMed

    Wang, Yaping; Choi, Hyung-Kyoon; Brinckmann, Josef A; Jiang, Xue; Huang, Linfang

    2015-12-24

    Panax quinquefolius (PQ) is one of the best-selling natural health products due to its proposed beneficial anti-aging, anti-cancer, anti-stress, anti-fatigue, and anxiolytic effects. In recent years, the quality of PQ has received considerable attention. Sensitive and accurate methods for qualitative and quantitative analyses of chemical constituents are necessary for the comprehensive quality control to ensure the safety and efficacy of PQ. This article reviews recent progress in the chemical analysis of PQ and its preparations. Numerous analytical techniques, including spectroscopy, thin-layer chromatography (TLC), gas chromatography (GC), high-performance liquid chromatography (HPLC), liquid chromatography/mass spectrometry (LC/MS), high-speed centrifugal partition chromatography (HSCPC), high-performance counter-current chromatography (HPCCC), nuclear magnetic resonance spectroscopy (NMR), and immunoassay, are described. Among these techniques, HPLC coupled with mass spectrometry (MS) is the most promising method for quality control. The challenges encountered in the chemical analysis of PQ are also briefly discussed, and the remaining questions regarding the quality control of PQ that require further investigation are highlighted. Copyright © 2015 Elsevier B.V. All rights reserved.

  12. Tip enhanced Raman scattering: plasmonic enhancements for nanoscale chemical analysis

    NASA Astrophysics Data System (ADS)

    Schultz, Zachary D.; Marr, James M.; Wang, Hao

    2014-04-01

    Tip enhanced Raman scattering (TERS) is an emerging technique that uses a metalized scanning probe microscope tip to spatially localize electric fields that enhances Raman scattering enabling chemical imaging on nanometer dimensions. Arising from the same principles as surface enhanced Raman scattering (SERS), TERS offers unique advantages associated with controling the size, shape, and location of the enhancing nanostructure. In this article we discuss the correlations between current understanding of SERS and how this relates to TERS, as well as how TERS provides new understanding and insights. The relationship between plasmon resonances and Raman enhancements is emphasized as the key to obtaining optimal TERS results. Applications of TERS, including chemical analysis of carbon nanotubes, organic molecules, inorganic crystals, nucleic acids, proteins, cells and organisms, are used to illustrate the information that can be gained. Under ideal conditions TERS is capable of single molecule sensitivity and sub-nanometer spatial resolution. The ability to control plasmonic enhancements for chemical analysis suggests new experiments and opportunities to understand molecular composition and interactions on the nanoscale.

  13. Chemical Abundance Analysis of Moving Group W11450 (Latham 1)

    NASA Astrophysics Data System (ADS)

    O'Connell, Julia E.; Martens, Kylee; Frinchaboy, Peter M.

    2016-12-01

    We present elemental abundances for all seven stars in Moving Group W11450 (Latham 1) to determine if they may be chemically related. These stars appear to be both spatially and kinematically related, but no spectroscopic abundance analysis exists in literature. Abundances for eight elements were derived via equivalent width analyses of high-resolution (R ˜ 60,000), high-signal-to-noise ratio (< {{S}}/{{N}}> ˜ 100) spectra obtained with the Otto Struve 2.1 m telescope and the Sandiford Echelle Spectrograph at McDonald Observatory. The large star-to-star scatter in metallicity, -0.55 ≤ [Fe/H] ≤slant 0.06 dex (σ = 0.25), implies these stars were not produced from the same chemically homogeneous molecular cloud, and are therefore not part of a remnant or open cluster as previously proposed. Prior to this analysis, it was suggested that two stars in the group, W11449 and W11450, are possible wide binaries. The candidate wide binary pair show similar chemical abundance patterns with not only iron but with other elements analyzed in this study, suggesting the proposed connection between these two stars may be real.

  14. Determinants of job stress in chemical process industry: A factor analysis approach.

    PubMed

    Menon, Balagopal G; Praveensal, C J; Madhu, G

    2015-01-01

    Job stress is one of the active research domains in industrial safety research. The job stress can result in accidents and health related issues in workers in chemical process industries. Hence it is important to measure the level of job stress in workers so as to mitigate the same to avoid the worker's safety related problems in the industries. The objective of this study is to determine the job stress factors in the chemical process industry in Kerala state, India. This study also aims to propose a comprehensive model and an instrument framework for measuring job stress levels in the chemical process industries in Kerala, India. The data is collected through a questionnaire survey conducted in chemical process industries in Kerala. The collected data out of 1197 surveys is subjected to principal component and confirmatory factor analysis to develop the job stress factor structure. The factor analysis revealed 8 factors that influence the job stress in process industries. It is also found that the job stress in employees is most influenced by role ambiguity and the least by work environment. The study has developed an instrument framework towards measuring job stress utilizing exploratory factor analysis and structural equation modeling.

  15. Monitoring sedation levels by EEG spectral analysis.

    PubMed Central

    Griffiths, M. J.; Preece, A. W.; Green, J. L.

    1991-01-01

    Real-time electroencephalographic power spectra were obtained for a group of 37 volunteers undergoing sedation with enflurane at different concentrations in air. In part one, 17 subjects were given 0.5%, 0.75%, and 1.0% for 4 min at each level, and recovery after 5 min was assessed by the Trieger method. There was considerable variation in subject response to the different doses, but adequate sedation was indicated by the presence of a strong alpha rhythm (9-11 Hz) and suppression of frequencies below 5 Hz. Overdose was indicated by an initial shift in the alpha frequency to a lower value (6-7 Hz) followed by the appearance of delta waves (0.5-4 Hz) and loss of alpha waves. In part two, 20 volunteers inhaled enflurane at 0.5% for 10 min to allow adequate absorption, followed by a 10-min recovery period. Equal numbers showed sedation or a failure to respond to enflurane at this concentration. In the responders, sedation was accompanied by a marked shift in the ratio of the power in two frequency bands: 1-4 Hz and 8-12 Hz. Progress of the frequency band power ratio followed closely the state of the subject into sedation, overdose, and recovery. This measure was further improved by the use of multivariate analysis, which showed good discrimination of the alert, sedated, and overdosed states of the subject. PMID:1842161

  16. QSAR modeling and chemical space analysis of antimalarial compounds

    NASA Astrophysics Data System (ADS)

    Sidorov, Pavel; Viira, Birgit; Davioud-Charvet, Elisabeth; Maran, Uko; Marcou, Gilles; Horvath, Dragos; Varnek, Alexandre

    2017-05-01

    Generative topographic mapping (GTM) has been used to visualize and analyze the chemical space of antimalarial compounds as well as to build predictive models linking structure of molecules with their antimalarial activity. For this, a database, including 3000 molecules tested in one or several of 17 anti- Plasmodium activity assessment protocols, has been compiled by assembling experimental data from in-house and ChEMBL databases. GTM classification models built on subsets corresponding to individual bioassays perform similarly to the earlier reported SVM models. Zones preferentially populated by active and inactive molecules, respectively, clearly emerge in the class landscapes supported by the GTM model. Their analysis resulted in identification of privileged structural motifs of potential antimalarial compounds. Projection of marketed antimalarial drugs on this map allowed us to delineate several areas in the chemical space corresponding to different mechanisms of antimalarial activity. This helped us to make a suggestion about the mode of action of the molecules populating these zones.

  17. QSAR modeling and chemical space analysis of antimalarial compounds.

    PubMed

    Sidorov, Pavel; Viira, Birgit; Davioud-Charvet, Elisabeth; Maran, Uko; Marcou, Gilles; Horvath, Dragos; Varnek, Alexandre

    2017-04-03

    Generative topographic mapping (GTM) has been used to visualize and analyze the chemical space of antimalarial compounds as well as to build predictive models linking structure of molecules with their antimalarial activity. For this, a database, including ~3000 molecules tested in one or several of 17 anti-Plasmodium activity assessment protocols, has been compiled by assembling experimental data from in-house and ChEMBL databases. GTM classification models built on subsets corresponding to individual bioassays perform similarly to the earlier reported SVM models. Zones preferentially populated by active and inactive molecules, respectively, clearly emerge in the class landscapes supported by the GTM model. Their analysis resulted in identification of privileged structural motifs of potential antimalarial compounds. Projection of marketed antimalarial drugs on this map allowed us to delineate several areas in the chemical space corresponding to different mechanisms of antimalarial activity. This helped us to make a suggestion about the mode of action of the molecules populating these zones.

  18. White paper: Neuropsychiatric aspects of sensitivity to low-level chemicals: a neural sensitization model.

    PubMed

    Bell, I R

    1994-01-01

    The present paper summarizes the proposed time-dependent sensitization (TDS) and partial limbic kindling model for illness from low-level chemicals; reviews and critiques prior studies on CNS aspects of multiple chemical sensitivity (MCS); and outlines possible experimental approaches to future studies. TDS is the progressive and persistent amplification of behavioral, neurochemical, endocrine, and/or immunological responses to repeated intermittent stimuli over time. Partial limbic kindling is a progressive and persistent lowering of the threshold for eliciting electrical afterdischarges, but not motor seizures, in certain brain structures such as amygdala and hippocampus; behavioral consequences include increased avoidant behaviors. The focus of the paper is the controversial claim of altered sense of smell and illness from low levels of environmental chemicals (i.e., "cacosmia"), levels that should not have any biologically harmful effects by the rules of classical neurotoxicology. A major perspective of this paper is that the phenomenology of MCS is similar to that of time-dependent sensitization (reverse tolerance) and tolerance as studied in the substance abuse literature. The TDS model for MCS proposes that neurobiological amplification underlies the symptoms and phenomenology of these patients, including their behavioral features of heightened affective and somatic distress. It is hypothesized that MCS patients, who are mostly women, may be individuals who sensitize to substances rapidly and to the extreme, to the point of aversive symptomatology with less complete capacity for development of tolerance. Possible parallels between MCS and TDS include: (a) initiation by single or multiple intermittent stimuli; (b) lasting changes in subsequent reactivity to low levels of chemically unrelated substances; (c) cross-sensitization between the stressors and pharmacological agents; (d) greater vulnerability of individuals who are female, who have certain genetic

  19. Introducing Graduate Students to the Chemical Information Landscape: The Ongoing Evolution of a Graduate-Level Chemical Information Course

    ERIC Educational Resources Information Center

    Currano, Judith N.

    2016-01-01

    The University of Pennsylvania's doctoral chemistry curriculum has included a required course in chemical information since 1995. Twenty years later, the course has evolved from a loosely associated series of workshops on information resources to a holistic examination of the chemical literature and its place in the general research process. The…

  20. Introducing Graduate Students to the Chemical Information Landscape: The Ongoing Evolution of a Graduate-Level Chemical Information Course

    ERIC Educational Resources Information Center

    Currano, Judith N.

    2016-01-01

    The University of Pennsylvania's doctoral chemistry curriculum has included a required course in chemical information since 1995. Twenty years later, the course has evolved from a loosely associated series of workshops on information resources to a holistic examination of the chemical literature and its place in the general research process. The…

  1. The Level of Ionization and Chemical Composition of QSO BAL Regions

    NASA Astrophysics Data System (ADS)

    Kopko, M., Jr.; Turnshek, D. A.; Espey, B. R.

    1992-05-01

    We present results from our attempts to understand the level of ionization and chemical composition of the Broad Absorption Line (BAL) regions of QSOs. We discuss three aspects of the work: 1) We consider methods used to derive BAL region column densities as a function of outflow velocity from BAL profiles, discussing the problems associated with making assumptions about BAL region cloud sizes, covering factors, and internal kinematics (thermal versus turbulent velocities). 2) We apply these methods to a study of the ionization and chemical composition of QSO BAL regions using Ferland's photoionization code CLOUDY. 3) We present results for several BAL QSOs in our study, taking advantage of the presence of absorption from different ions of the same element to derive photoionization parameters. This allows us to derive more stringent constraints than has been possible in the past.

  2. Deciphering chemical order/disorder and material properties at the single-atom level

    NASA Astrophysics Data System (ADS)

    Yang, Yongsoo; Chen, Chien-Chun; Scott, M. C.; Ophus, Colin; Xu, Rui; Pryor, Alan; Wu, Li; Sun, Fan; Theis, Wolfgang; Zhou, Jihan; Eisenbach, Markus; Kent, Paul R. C.; Sabirianov, Renat F.; Zeng, Hao; Ercius, Peter; Miao, Jianwei

    2017-02-01

    Perfect crystals are rare in nature. Real materials often contain crystal defects and chemical order/disorder such as grain boundaries, dislocations, interfaces, surface reconstructions and point defects. Such disruption in periodicity strongly affects material properties and functionality. Despite rapid development of quantitative material characterization methods, correlating three-dimensional (3D) atomic arrangements of chemical order/disorder and crystal defects with material properties remains a challenge. On a parallel front, quantum mechanics calculations such as density functional theory (DFT) have progressed from the modelling of ideal bulk systems to modelling ‘real’ materials with dopants, dislocations, grain boundaries and interfaces; but these calculations rely heavily on average atomic models extracted from crystallography. To improve the predictive power of first-principles calculations, there is a pressing need to use atomic coordinates of real systems beyond average crystallographic measurements. Here we determine the 3D coordinates of 6,569 iron and 16,627 platinum atoms in an iron-platinum nanoparticle, and correlate chemical order/disorder and crystal defects with material properties at the single-atom level. We identify rich structural variety with unprecedented 3D detail including atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap defects. We show that the experimentally measured coordinates and chemical species with 22 picometre precision can be used as direct input for DFT calculations of material properties such as atomic spin and orbital magnetic moments and local magnetocrystalline anisotropy. This work combines 3D atomic structure determination of crystal defects with DFT calculations, which is expected to advance our understanding of structure-property relationships at the fundamental level.

  3. Do high school chemistry examinations inhibit deeper level understanding of dynamic reversible chemical reactions?

    NASA Astrophysics Data System (ADS)

    Wheeldon, R.; Atkinson, R.; Dawes, A.; Levinson, R.

    2012-07-01

    Background and purpose : Chemistry examinations can favour the deployment of algorithmic procedures like Le Chatelier's Principle (LCP) rather than reasoning using chemical principles. This study investigated the explanatory resources which high school students use to answer equilibrium problems and whether the marks given for examination answers require students to use approaches beyond direct application of LCP. Sample : The questionnaire was administered to 162 students studying their first year of advanced chemistry (age 16/17) in three high achieving London high schools. Design and methods : The students' explanations of reversible chemical systems were inductively coded to identify the explanatory approaches used and interviews with 13 students were used to check for consistency. AS level examination questions on reversible reactions were analysed to identify the types of explanations sought and the students' performance in these examinations was compared to questionnaire answers. Results : 19% of students used a holistic explanatory approach: when the rates of forward and reverse reactions are correctly described, recognising their simultaneous and mutually dependent nature. 36% used a mirrored reactions approach when the connected nature of the forward and reverse reactions is identified, but not their mutual dependency. 42% failed to recognize the interdependence of forward and reverse reactions (reactions not connected approach). Only 4% of marks for AS examination questions on reversible chemical systems asked for responses which went beyond either direct application of LCP or recall of equilibrium knowledge. 37% of students attained an A grade in their AS national examinations. Conclusions : Examinations favour the application of LCP making it possible to obtain the highest grade with little understanding of reversible chemical systems beyond a direct application of this algorithm. Therefore students' understanding may be attenuated so that they are

  4. Deciphering chemical order/disorder and material properties at the single-atom level.

    PubMed

    Yang, Yongsoo; Chen, Chien-Chun; Scott, M C; Ophus, Colin; Xu, Rui; Pryor, Alan; Wu, Li; Sun, Fan; Theis, Wolfgang; Zhou, Jihan; Eisenbach, Markus; Kent, Paul R C; Sabirianov, Renat F; Zeng, Hao; Ercius, Peter; Miao, Jianwei

    2017-02-01

    Perfect crystals are rare in nature. Real materials often contain crystal defects and chemical order/disorder such as grain boundaries, dislocations, interfaces, surface reconstructions and point defects. Such disruption in periodicity strongly affects material properties and functionality. Despite rapid development of quantitative material characterization methods, correlating three-dimensional (3D) atomic arrangements of chemical order/disorder and crystal defects with material properties remains a challenge. On a parallel front, quantum mechanics calculations such as density functional theory (DFT) have progressed from the modelling of ideal bulk systems to modelling 'real' materials with dopants, dislocations, grain boundaries and interfaces; but these calculations rely heavily on average atomic models extracted from crystallography. To improve the predictive power of first-principles calculations, there is a pressing need to use atomic coordinates of real systems beyond average crystallographic measurements. Here we determine the 3D coordinates of 6,569 iron and 16,627 platinum atoms in an iron-platinum nanoparticle, and correlate chemical order/disorder and crystal defects with material properties at the single-atom level. We identify rich structural variety with unprecedented 3D detail including atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap defects. We show that the experimentally measured coordinates and chemical species with 22 picometre precision can be used as direct input for DFT calculations of material properties such as atomic spin and orbital magnetic moments and local magnetocrystalline anisotropy. This work combines 3D atomic structure determination of crystal defects with DFT calculations, which is expected to advance our understanding of structure-property relationships at the fundamental level.

  5. Microcosm procedure for determining safe levels of chemical exposure in shallow-water communities

    SciTech Connect

    Giddings, J.M.

    1985-01-01

    This paper describes a method for determining safe levels of chemical exposure in shallow-water communities, using laboratory microcosms as test subjects. The safe level is considered to be the maximum exposure that causes no persistent, ecologically significant changes in the ecosystem. In experiments completed at Oak Ridge National Laboratory, microcosm-derived estimates of safe exposure levels were confirmed using outdoor artificial ponds, which suggests that the microcosm procedure can be an efficient and economical means of determining safe levels for shallow-water communities. Details of microcosm construction, techniques for monitoring ecological variables in microcosms, and an experimental design for determining safe exposure levels are provided here. The microcosms are assembled by transferring components of natural ecosystems to 80-litre aquaria in a controlled laboratory environment. The communities that develop in these systems are typically dominated by common, cosmopolitan littoral species of macrophytes, algae, and invertebrates. Methods are described for measuring changes in water chemistry, phytoplankton, periphyton, macrophytes, zooplankton, and ecosystem production and respiration. By monitoring these variables over a gradient of pollutant exposure levels, the safe level can be determined accurately and precisely. 16 refs., 2 figs.

  6. QUALITY ASSURANCE GUIDELINES FOR LABORATORIES PERFORMING FORENSIC ANALYSIS OF CHEMICAL TERRORISM

    EPA Science Inventory

    The Scientific Working Group on Forensic Analysis of Chemical Terrorism (SWGFACT) has developed the following quality assurance guidelines to provide laboratories engaged in forensic analysis of chemical evidence associated with terrorism a framework to implement a quality assura...

  7. QUALITY ASSURANCE GUIDELINES FOR LABORATORIES PERFORMING FORENSIC ANALYSIS OF CHEMICAL TERRORISM

    EPA Science Inventory

    The Scientific Working Group on Forensic Analysis of Chemical Terrorism (SWGFACT) has developed the following quality assurance guidelines to provide laboratories engaged in forensic analysis of chemical evidence associated with terrorism a framework to implement a quality assura...

  8. Research Update: Spatially resolved mapping of electronic structure on atomic level by multivariate statistical analysis

    SciTech Connect

    Belianinov, Alex; Panchapakesan, G.; Lin, Wenzhi; Sales, Brian C.; Sefat, Athena Safa; Jesse, Stephen; Pan, Minghu; Kalinin, Sergei V.

    2014-12-02

    Atomic level spatial variability of electronic structure in Fe-based superconductor FeTe0.55Se0.45 (Tc = 15 K) is explored using current-imaging tunneling-spectroscopy. Multivariate statistical analysis of the data differentiates regions of dissimilar electronic behavior that can be identified with the segregation of chalcogen atoms, as well as boundaries between terminations and near neighbor interactions. Subsequent clustering analysis allows identification of the spatial localization of these dissimilar regions. Similar statistical analysis of modeled calculated density of states of chemically inhomogeneous FeTe1 x Sex structures further confirms that the two types of chalcogens, i.e., Te and Se, can be identified by their electronic signature and differentiated by their local chemical environment. This approach allows detailed chemical discrimination of the scanning tunneling microscopy data including separation of atomic identities, proximity, and local configuration effects and can be universally applicable to chemically and electronically inhomogeneous surfaces.

  9. Research Update: Spatially resolved mapping of electronic structure on atomic level by multivariate statistical analysis

    NASA Astrophysics Data System (ADS)

    Belianinov, Alex; Ganesh, Panchapakesan; Lin, Wenzhi; Sales, Brian C.; Sefat, Athena S.; Jesse, Stephen; Pan, Minghu; Kalinin, Sergei V.

    2014-12-01

    Atomic level spatial variability of electronic structure in Fe-based superconductor FeTe0.55Se0.45 (Tc = 15 K) is explored using current-imaging tunneling-spectroscopy. Multivariate statistical analysis of the data differentiates regions of dissimilar electronic behavior that can be identified with the segregation of chalcogen atoms, as well as boundaries between terminations and near neighbor interactions. Subsequent clustering analysis allows identification of the spatial localization of these dissimilar regions. Similar statistical analysis of modeled calculated density of states of chemically inhomogeneous FeTe1-xSex structures further confirms that the two types of chalcogens, i.e., Te and Se, can be identified by their electronic signature and differentiated by their local chemical environment. This approach allows detailed chemical discrimination of the scanning tunneling microscopy data including separation of atomic identities, proximity, and local configuration effects and can be universally applicable to chemically and electronically inhomogeneous surfaces.

  10. Chemical phase analysis of seed mediated synthesized anisotropic silver nanoparticles

    SciTech Connect

    Bharti, Amardeep Goyal, Navdeep; Singh, Suman; Singla, M. L.

    2015-08-28

    Noble-metal nanoparticles are of great interest because of its broad applications almost in every stream (i.e. biology, chemistry and engineering) due to their unique size/shape dependant properties. In this paper, chemical phase of seed mediated synthesized anisotropic silver nanoparticle (AgNPs) has been investigated via fourier transform infrared spectroscopy (FTIR) and thermogravimetric analysis (TGA). These nanaoparticles were synthesized by seed-growth method controlled by urea and dextrose results to highly stable 12-20 nm particle size revealed by zeta potential and transmission electron microscopy (TEM)

  11. Crystal-Chemical Analysis of Soil at Rocknest, Gale Crater

    NASA Technical Reports Server (NTRS)

    Morrison, S. M.; Downs, R. T.; Blake, D. F.; Bish, D. L.; Ming, D. W.; Morris, R. V.; Yen, A. S.; Chipera, S. J.; Treiman, A. H.; Vaniman, D. T.; hide

    2013-01-01

    The CheMin instrument on the Mars Science Laboratory rover Curiosity performed X-ray diffraction analysis on Martian soil [1] at Rocknest in Gale Crater. In particular, crystalline phases from scoop 5 were identified and analyzed with the Rietveld method [2]. Refined unit-cell parameters are reported in Table 1. Comparing these unit-cell parameters with those in the literature provides an estimate of the chemical composition of the crystalline phases. For instance, Fig. 1 shows the Mg-content of Fa-Fo olivine as a function of the b unit-cell parameter using literature data. Our refined b parameter is indicated by the black triangle.

  12. Chemical Analysis of NOx Removal Under Different Reduced Electric Fields

    NASA Astrophysics Data System (ADS)

    Haddouche, A.; Lemerini, M.

    2015-07-01

    This work presents a chemical kinetic analysis of different species involved in nitrogen-oxygen mixed gas induced by stationary corona discharge at room temperature and atmospheric pressure. This study takes into account twenty different chemical species participating in one hundred and seventy selected chemical reactions. The reaction rate coefficients are taken from the literature, and the density is analyzed by the continuity equation without the diffusion term. A large number of investigations considered the removal of NOx showing the effects of N, O and O3 radicals. The aim of the present simulation is to complete these studies by analysing various plasma species under different reduced electric fields in the range of 100-200 Td (1 Td=10-21 V·m2). In particular, we analyze the time evolution of depopulation (10-9-10-3 s) of NOx. We have found that the depopulation rate of NO and NO2 is substantially affected by the rise of reduced electric field as it grows from 100 Td to 200 Td. This allows us to ascertain the important role played by the reduced electric field.

  13. [Rationality of commercial specification of rhubarb based on chemical analysis].

    PubMed

    Wang, Jiabo; Zhang, Xueru; Xiao, Xiaohe; Chu, Xiaohui; Zhou, Canping; Jin, Cheng; Yan, Dan

    2010-02-01

    The differences of 34 rhubarb samples collected on the market and at producing area were investigated by chemical analysis on the contents of anthraquinones and chromatographic fingerprints, in order to assess the rationality of the commercial specification of rhubarb. The results indicated that the commercial specification of rhubarb was not correlated to the contents of anthraquinones as well as the price. The chromatographic fingerprints of rhubarb samples from different producing area were dissimilar, while the commercial specifications were difficult to be separated. Generally, the rhubarb samples produced in famous-region contained more anthraquinones. This demonstrated rationality on the traditional records of the famous-region of rhubarb from a chemical view. In this study, it was firstly reported that rhubarb could be categorized into two types, chrysophanol-type and rhein-type, based on the proportion of the two constituents in the total anthraquinones after acid hydrohysis. It was found that the rhubarb samples of rhein-type were mostly produced in famous-regions, such as Qinghai, Xizang, West Sichuan and Gansu. The literatures reported that rhein was superior to chrysophanol at many pharmacological effects and pharmacokinetic properties. Hence, we primarily considered that rhein-type rhubarb might be high-quality. These results were helpful to improve the commercial specification of rhubarb from a view of chemical information.

  14. Fixation and chemical analysis of single fog and rain droplets

    NASA Astrophysics Data System (ADS)

    Kasahara, M.; Akashi, S.; Ma, C.-J.; Tohno, S.

    Last decade, the importance of global environmental problems has been recognized worldwide. Acid rain is one of the most important global environmental problems as well as the global warming. The grasp of physical and chemical properties of fog and rain droplets is essential to make clear the physical and chemical processes of acid rain and also their effects on forests, materials and ecosystems. We examined the physical and chemical properties of single fog and raindrops by applying fixation technique. The sampling method and treatment procedure to fix the liquid droplets as a solid particle were investigated. Small liquid particles like fog droplet could be easily fixed within few minutes by exposure to cyanoacrylate vapor. The large liquid particles like raindrops were also fixed successively, but some of them were not perfect. Freezing method was applied to fix the large raindrops. Frozen liquid particles existed stably by exposure to cyanoacrylate vapor after freezing. The particle size measurement and the elemental analysis of the fixed particle were performed in individual base using microscope, and SEX-EDX, particle-induced X-ray emission (PIXE) and micro-PIXE analyses, respectively. The concentration in raindrops was dependent upon the droplet size and the elapsed time from the beginning of rainfall.

  15. Stereospecific assignment of the asparagine and glutamine sidechain amide protons in proteins from chemical shift analysis.

    PubMed

    Harsch, Tobias; Schneider, Philipp; Kieninger, Bärbel; Donaubauer, Harald; Kalbitzer, Hans Robert

    2017-02-01

    Side chain amide protons of asparagine and glutamine residues in random-coil peptides are characterized by large chemical shift differences and can be stereospecifically assigned on the basis of their chemical shift values only. The bimodal chemical shift distributions stored in the biological magnetic resonance data bank (BMRB) do not allow such an assignment. However, an analysis of the BMRB shows, that a substantial part of all stored stereospecific assignments is not correct. We show here that in most cases stereospecific assignment can also be done for folded proteins using an unbiased artificial chemical shift data base (UACSB). For a separation of the chemical shifts of the two amide resonance lines with differences ≥0.40 ppm for asparagine and differences ≥0.42 ppm for glutamine, the downfield shifted resonance lines can be assigned to H(δ21) and H(ε21), respectively, at a confidence level >95%. A classifier derived from UASCB can also be used to correct the BMRB data. The program tool AssignmentChecker implemented in AUREMOL calculates the Bayesian probability for a given stereospecific assignment and automatically corrects the assignments for a given list of chemical shifts.

  16. Predicting co-morbidities in chemically sensitive individuals from exhaled breath analysis.

    PubMed

    Zeliger, Harold I; Pan, Yaqin; Rea, William J

    2012-09-01

    The exhaled breath of more than four hundred patients who presented at the Environmental Health Center - Dallas with chemical sensitivity conditions were analyzed for the relative abundance of their breath chemical composition by gas chromatography and mass spectrometry for volatile and semi-volatile organic compounds. All presenting patients had no fewer than four and as many as eight co-morbid conditions. Surprisingly, almost all the exhaled breath analyses showed the presence of a preponderance of lipophilic aliphatic and aromatic hydrocarbons. The hydrophilic compounds present were almost entirely of natural origin, i.e. expected metabolites of foods. The lipophile, primarily C3 to C16 hydrocarbons and believed to have come from inhalation of polluted air, were, in all cases, present at concentrations far below those known to be toxic to humans, but caused sensitivity and signs of chemical overload. The co-morbid health effects observed are believed to be caused by the sequential absorption of lipophilic and hydrophilic chemicals; an initial absorption and retention of lipophile followed by a subsequent absorption of hydrophilic species facilitated by the retained lipophile to produce chemical mixtures that are toxic at very low levels. It is hypothesized that co-morbid conditions in chemically sensitive individuals can be predicted from analysis of their exhaled breath.

  17. International Mussel Watch: A global assessment of environmental levels of chemical contaminants

    SciTech Connect

    Not Available

    1992-01-01

    The primary goal of the International Mussel Watch is to ascertain and assess the levels of chlorinated hydrocarbon pesticide (CHP) and polychlorinated biphenyls (PCB) in bivalves collected from coastal marine waters throughout the world. Increased use of these persistent toxic biocides may result in contamination of living coastal resources from whole ecosystems to specific food resources with consequent implication for human health and the integrity of marine communities. Another goal for the International Mussel Watch Project will be to help develop a sustainable activity for observation and monitoring chemical contamination in especially susceptible regions of the world's oceans.

  18. Global nutritional profiling for mutant and chemical mode-of-action analysis in filamentous fungi.

    PubMed

    Tanzer, Matthew M; Arst, Herbert N; Skalchunes, Amy R; Coffin, Marie; Darveaux, Blaise A; Heiniger, Ryan W; Shuster, Jeffrey R

    2003-12-01

    We describe a method for gene function discovery and chemical mode-of-action analysis via nutrient utilization using a high throughput Nutritional Profiling platform suitable for filamentous microorganisms. We have optimized the growth conditions for each fungal species to produce reproducible optical density growth measurements in microtiter plates. We validated the Nutritional Profiling platform using a nitrogen source utilization assay to analyze 21 Aspergillus nidulans strains with mutations in the master nitrogen regulatory gene, areA. Analysis of these data accurately reproduced expected results and provided new data to demonstrate that this platform is suitable for fine level phenotyping of filamentous fungi. Next, we analyzed the differential responses of two fungal species to a glutamine synthetase inhibitor, illustrating chemical mode-of-action analysis. Finally, a comparative phenotypic study was performed to characterize carbon catabolite repression in four fungal species using a carbon source utilization assay. The results demonstrate differentiation between two Aspergillus species and two diverse plant pathogens and provide a wealth of new data on fungal nutrient utilization. Thus, these assays can be used for gene function and chemical mode-of-action analysis at the whole organism level as well as interspecies comparisons in a variety of filamentous fungi. Additionally, because uniform distribution of growth within wells is maintained, comparisons between yeast and filamentous forms of a single organism can be performed.

  19. 40 CFR 761.314 - Chemical analysis of standard wipe test samples.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Chemical analysis of standard wipe test samples. 761.314 Section 761.314 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY....314 Chemical analysis of standard wipe test samples. Perform the chemical analysis of standard...

  20. Reevaluation of 1999 Health-Based Environmental Screening Levels (HBESLs) for Chemical Warfare Agents

    SciTech Connect

    Watson, Annetta Paule; Dolislager, Fredrick G

    2007-05-01

    This report evaluates whether new information and updated scientific models require that changes be made to previously published health-based environmental soil screening levels (HBESLs) and associated environmental fate/breakdown information for chemical warfare agents (USACHPPM 1999). Specifically, the present evaluation describes and compares changes that have been made since 1999 to U.S. Environmental Protection Agency (EPA) risk assessment models, EPA exposure assumptions, as well as to specific chemical warfare agent parameters (e.g., toxicity values). Comparison was made between screening value estimates recalculated with current assumptions and earlier health-based environmental screening levels presented in 1999. The chemical warfare agents evaluated include the G-series and VX nerve agents and the vesicants sulfur mustard (agent HD) and Lewisite (agent L). In addition, key degradation products of these agents were also evaluated. Study findings indicate that the combined effect of updates and/or changes to EPA risk models, EPA default exposure parameters, and certain chemical warfare agent toxicity criteria does not result in significant alteration to the USACHPPM (1999) health-based environmental screening level estimates for the G-series and VX nerve agents or the vesicant agents HD and L. Given that EPA's final position on separate Tier 1 screening levels for indoor and outdoor worker screening assessments has not yet been released as of May 2007, the study authors find that the 1999 screening level estimates (see Table ES.1) are still appropriate and protective for screening residential as well as nonresidential sites. As such, risk management decisions made on the basis of USACHPPM (1999) recommendations do not require reconsideration. While the 1999 HBESL values are appropriate for continued use as general screening criteria, the updated '2007' estimates (presented below) that follow the new EPA protocols currently under development are also

  1. EPA project-level research strategies for chemical mixtures: targeted research for meaningful results.

    PubMed

    Teuschler, Linda K; Hertzberg, Richard C; Rice, Glenn E; Simmons, Jane Ellen

    2004-12-01

    Project-level research strategies at the U.S. Environmental Protection Agency regarding chemical mixtures are impacted by administrative priorities, public interests, expert opinions, scientific advances, regulatory needs, and legislative actions, influencing the setting of priorities and goals. Perhaps, the most significant influence on conducting chemical mixtures research is the passage of laws requiring the EPA to investigate the potential toxicity of various mixtures, specifically the Comprehensive Environmental Response, Compensation, and Liability Act of 1980, the Food Quality Protection Act of 1996, and the Safe Drinking Water Act Amendments of 1996. Scarce resources are allocated to broadly defined issues for consideration by teams of scientists, who design and implement specific projects. Because resources are limited, projects may have several goals, e.g., filling specific data gaps to support a regulation and, simultaneously, producing data to evaluate a risk assessment method. Research areas of emphasis are shaped by risk assessment needs, data gap uncertainties, and experimental design considerations. This paper discusses factors shaping EPA research strategies for chemical mixtures and presents an example of efficient research planning to investigate potential toxicity from exposure to drinking water disinfection by-products.

  2. Chemical Laser Systems: An Engineering Approach. Volume I. Chemical Laser Analysis Program

    DTIC Science & Technology

    1979-01-31

    P0T0I:wS9 OP LO ?,see 79.9047W S5,g PLOS -fees RS.g4OqO9tS.~S’LOS alo0 C LOS P140 C LOS Rs C* *!q’.9 2? 70 IPVILE.YS ISO TROP 110 NIO SLUA N*LOS #IS0 64C...T29’FAILURE IN SUBROUTINE CANS AS CALLED FROM SURROUTINLOS 3390 70 APPENDIX C CHEMICAL LASER ANALYSIS PROGRAM (CLAP) PROGRAM LOS OVERLAY LOS PAGE c...CPCA** 0) 70 C CPCALC 0100 C*oIoooOOOO.oo*oooo OOO.OOOooo eo**********oOooooOO*O**ooooooeoCPCALC

  3. Quantitative chemical analysis of ocular melanosomes in the TEM.

    PubMed

    Eibl, O; Schultheiss, S; Blitgen-Heinecke, P; Schraermeyer, U

    2006-01-01

    Melanosomes in retinal tissues of a human, monkey and rat were analyzed by EDX in the TEM. Samples were prepared by ultramicrotomy at different thicknesses. The material was mounted on Al grids and samples were analyzed in a Zeiss 912 TEM equipped with an Omega filter and EDX detector with ultrathin window. Melanosomes consist of C and O as main components, mole fractions are about 90 and 3-10 at.%, respectively, and small mole fraction ratios, between 2 and 0.1 at.%, of Na, Mg, K, Si, P, S, Cl, Ca. All elements were measured quantitatively by standardless EDX with high precision. Mole fractions of transition metals Fe, Cu and Zn were also measured. For Fe a mole fraction ratio of less than 0.1at.% was found and gives the melanin its paramagnetic properties. Its mole fraction is however close to or below the minimum detectable mass fraction of the used equipment. Only in the human eye and only in the retinal pigment epitelium (rpe) the mole fractions of Zn (0.1 at.% or 5000 microg/g) and Cu were clearly beyond the minimum detectable mass fraction. In the rat and monkey eye the mole fraction of Zn was at or below the minimum detectable mass fraction and could not be measured quantitatively. The obtained results yielded the chemical composition of the melanosomes in the choroidal tissue and the retinal pigment epitelium (rpe) of the three different species. The results of the chemical analysis are discussed by mole fraction correlation diagrams. Similarities and differences between the different species are outlined. Correlation behavior was found to hold over species, e.g. the Ca-O correlation. It indicates that Ca is bound to oxygen rich sites in the melanin. These are the first quantitative analyses of melanosomes by EDX reported so far. The quantitative chemical analysis should open a deeper understanding of the metabolic processes in the eye that are of central importance for the understanding of a large number of eye-related diseases. The chemical analysis also

  4. Information-Theoretical Complexity Analysis of Selected Elementary Chemical Reactions

    NASA Astrophysics Data System (ADS)

    Molina-Espíritu, M.; Esquivel, R. O.; Dehesa, J. S.

    We investigate the complexity of selected elementary chemical reactions (namely, the hydrogenic-abstraction reaction and the identity SN2 exchange reaction) by means of the following single and composite information-theoretic measures: disequilibrium (D), exponential entropy(L), Fisher information (I), power entropy (J), I-D, D-L and I-J planes and Fisher-Shannon (FS) and Lopez-Mancini-Calbet (LMC) shape complexities. These quantities, which are functionals of the one-particle density, are computed in both position (r) and momentum (p) spaces. The analysis revealed that the chemically significant regions of these reactions can be identified through most of the single information-theoretic measures and the two-component planes, not only the ones which are commonly revealed by the energy, such as the reactant/product (R/P) and the transition state (TS), but also those that are not present in the energy profile such as the bond cleavage energy region (BCER), the bond breaking/forming regions (B-B/F) and the charge transfer process (CT). The analysis of the complexities shows that the energy profile of the abstraction reaction bears the same information-theoretical features of the LMC and FS measures, however for the identity SN2 exchange reaction does not hold a simple behavior with respect to the LMC and FS measures. Most of the chemical features of interest (BCER, B-B/F and CT) are only revealed when particular information-theoretic aspects of localizability (L or J), uniformity (D) and disorder (I) are considered.

  5. A modular approach for automated sample preparation and chemical analysis

    NASA Technical Reports Server (NTRS)

    Clark, Michael L.; Turner, Terry D.; Klingler, Kerry M.; Pacetti, Randolph

    1994-01-01

    Changes in international relations, especially within the past several years, have dramatically affected the programmatic thrusts of the U.S. Department of Energy (DOE). The DOE now is addressing the environmental cleanup required as a result of 50 years of nuclear arms research and production. One major obstacle in the remediation of these areas is the chemical determination of potentially contaminated material using currently acceptable practices. Process bottlenecks and exposure to hazardous conditions pose problems for the DOE. One proposed solution is the application of modular automated chemistry using Standard Laboratory Modules (SLM) to perform Standard Analysis Methods (SAM). The Contaminant Analysis Automation (CAA) Program has developed standards and prototype equipment that will accelerate the development of modular chemistry technology and is transferring this technology to private industry.

  6. Stochastic analysis of Chemical Reaction Networks using Linear Noise Approximation.

    PubMed

    Cardelli, Luca; Kwiatkowska, Marta; Laurenti, Luca

    2016-11-01

    Stochastic evolution of Chemical Reactions Networks (CRNs) over time is usually analyzed through solving the Chemical Master Equation (CME) or performing extensive simulations. Analysing stochasticity is often needed, particularly when some molecules occur in low numbers. Unfortunately, both approaches become infeasible if the system is complex and/or it cannot be ensured that initial populations are small. We develop a probabilistic logic for CRNs that enables stochastic analysis of the evolution of populations of molecular species. We present an approximate model checking algorithm based on the Linear Noise Approximation (LNA) of the CME, whose computational complexity is independent of the population size of each species and polynomial in the number of different species. The algorithm requires the solution of first order polynomial differential equations. We prove that our approach is valid for any CRN close enough to the thermodynamical limit. However, we show on four case studies that it can still provide good approximation even for low molecule counts. Our approach enables rigorous analysis of CRNs that are not analyzable by solving the CME, but are far from the deterministic limit. Moreover, it can be used for a fast approximate stochastic characterization of a CRN.

  7. Fire risk analysis for a chemical agent disposal facility

    SciTech Connect

    Chang, J. ); Ho, V. ); Douthat, D. )

    1992-01-01

    The US Department of Defense (DOD) was directed by the Congress in the DOD Authorization Act of 1986 to destroy the nation's stockpile of lethal unitary chemical warfare agents and munitions. The stockpile consists of nerve agents and a blister agent in bulk storage containers, bombs, rockets, mines, projectiles, and mortar rounds stored at eight locations in the continental US and at Johnston Atoll in the Pacific Ocean. The chemical agent disposal facility is designed to destroy the agents safely. Serious fires in the facility can cause munition explosions, major equipment damages, and the damage of safety control systems whose functions are crucial in preventing agent release. A fire risk assessment is conducted to investigate frequencies, consequences, and mitigation methods of fires to enhance the design safety features of the agent disposal facility. This paper describes the fire risk analysis (FRA) performed in the system hazard analysis task for the facility and also presents highlights of the FRA results. Application can be made to the nuclear industry.

  8. Stochastic Analysis of Chemical Reaction Networks Using Linear Noise Approximation.

    PubMed

    Cardelli, Luca; Kwiatkowska, Marta; Laurenti, Luca

    2016-10-28

    Stochastic evolution of Chemical Reactions Networks (CRNs) over time is usually analysed through solving the Chemical Master Equation (CME) or performing extensive simulations. Analysing stochasticity is often needed, particularly when some molecules occur in low numbers. Unfortunately, both approaches become infeasible if the system is complex and/or it cannot be ensured that initial populations are small. We develop a probabilistic logic for CRNs that enables stochastic analysis of the evolution of populations of molecular species. We present an approximate model checking algorithm based on the Linear Noise Approximation (LNA) of the CME, whose computational complexity is independent of the population size of each species and polynomial in the number of different species. The algorithm requires the solution of first order polynomial differential equations. We prove that our approach is valid for any CRN close enough to the thermodynamical limit. However, we show on four case studies that it can still provide good approximation even for low molecule counts. Our approach enables rigorous analysis of CRNs that are not analyzable by solving the CME, but are far from the deterministic limit. Moreover, it can be used for a fast approximate stochastic characterization of a CRN. Copyright © 2016. Published by Elsevier Ireland Ltd.

  9. Pyrochemical treatment of Idaho Chemical Processing Plant high-level waste calcine

    SciTech Connect

    Todd, T.A.; DelDebbio, J.A.; Nelson, L.O.; Sharpsten, M.R.

    1993-06-01

    The Idaho Chemical Processing Plant (ICPP), located at the Idaho National Engineering Laboratory (INEL), has reprocessed irradiated nuclear fuels for the US Department of Energy (DOE) since 1951 to recover uranium, krypton-85, and isolated fission products for interim treatment and immobilization. The acidic radioactive high-level liquid waste (HLLW) is routinely stored in stainless steel tanks and then, since 1963, calcined to form a dry granular solid. The resulting high-level waste (HLW) calcine is stored in seismically hardened stainless steel bins that are housed in underground concrete vaults. A research and development program has been established to determine the feasibility of treating ICPP HLW calcine using pyrochemical technology.This technology is described.

  10. Protection of low density lipoprotein oxidation at chemical and cellular level by the antioxidant drug dipyridamole.

    PubMed Central

    Iuliano, L.; Colavita, A. R.; Camastra, C.; Bello, V.; Quintarelli, C.; Alessandroni, M.; Piovella, F.; Violi, F.

    1996-01-01

    1. The oxidative modification of low density lipoprotein (LDL) is thought to be an important factor in the initiation and development of atherosclerosis. Natural and synthetic antioxidants have been shown to protect LDL from oxidation and to inhibit atherosclerosis development in animals. Synthetic antioxidants are currently being tested, by they are not necessarily safe for human use. 2. We have previously reported that dipyridamole, currently used in clinical practice, is a potent scavenger of free radicals. Thus, we tested whether dipyridamole could affect LDL oxidation at chemical and cellular level. 3. Chemically induced LDL oxidation was made by Cu(II), Cu(II) plus hydrogen peroxide or peroxyl radicals generated by thermolysis of 2,2'-azo-bis(2-amidino propane). Dipyridamole, (1-10 microM), inhibited LDL oxidation as monitored by diene formation, evolution of hydroperoxides and thiobarbituric acid reactive substances, apoprotein modification and by the fluorescence of cis-parinaric acid. 4. The physiological relevance of the antioxidant activity was validated by experiments at the cellular level where dipyridamole inhibited endothelial cell-mediated LDL oxidation, their degradation by monocytes, and cytotoxicity. 5. In comparison with ascorbic acid, alpha-tocopherol and probucol, dipyridamole was the more efficient antioxidant with the following order of activity: dipyridamole > probucol > ascorbic acid > alpha-tocopherol. The present study shows that dipyridamole inhibits oxidation of LDL at pharmacologically relevant concentrations. The inhibition of LDL oxidation is unequivocally confirmed by use of three different methods of chemical oxidation, by several methods of oxidation monitoring, and the pharmacological relevance is demonstrated by the superiority of dipyridamole over the naturally occurring antioxidants, ascorbic acid and alpha-tocopherol and the synthetic antioxidant probucol. Images Figure 6 PMID:8968553

  11. Chemical characterization, leach, and adsorption studies of solidified low-level wastes

    SciTech Connect

    Walter, M.B.; Serne, R.J.; Jones, T.L.; McLaurine, S.B.

    1986-12-01

    Laboratory and field leaching experiments are beig conducted by Pacific Northwest Laboratory (PNL) to investigate the performance of solidified low-level nuclear waste in a typical, arid, near-surface disposal site. Under PNL's Special Waste Form Lysimeters-Arid Program, a field test facility was constructed to monitor the leaching of commercial solidified waste. Laboratory experiments were conducted to investigate the leaching and adsorption characteristics of the waste forms in contact with soil. Liquid radioactive wastes solidified in cement, vinyl ester-styrene, and bitumen were obtained from commercial boiling water and pressurized water reactors, and buried in a field leaching facility on the Hanford site in southeastern Washington State. Batch leaching, soil column adsorption, and soil/waste form column experiments were conducted in the laboratory, using small-scale cement waste forms and Hanford site ground water. The purpose of these experiments is to evaluate the ability of laboratory leaching tests to predict leaching under actual field conditions and to determine which mechanisms (i.e., diffusion, solubility, adsorption) actually control the concentration of radionuclides in the soil surrounding the waste form. Chemical and radionuclide analyses performed on samples collected from the field and laboratory experiments indicate strong adsorption of /sup 134,137/Cs and /sup 85/Sr onto the Hanford site sediment. Small amounts of /sup 60/Co are leached from the waste forms as very mobile species. Some /sup 60/Co migrated through the soil at the same rate as water. Chemical constituents present in the reactor waste streams also found at elevated levels in the field and laboratory leachates include sodium, sulfate, magnesium, and nitrate. Plausible solid phases that could be controlling some of the chemical and radionuclide concentrations in the leachate were identified using the MINTEQ geochemical computer code.

  12. Chip-level solid state optical waveguide chemical sensor for detecting and measuring hydrocarbons

    NASA Astrophysics Data System (ADS)

    Klainer, Stanley M.; Coulter, Steve L.; Arrasate, Michael E.; Saini, Devinder P.

    1996-11-01

    Effective field monitoring systems are needed to improve the quality and increase the use of environmental monitoring. Most laboratory-based systems, although powerful tools for the laboratory analyst, are not well-suited for field applications. Continuous, in-situ sensors provide real time data with high accuracy and low cost for multiple analyses. Optical sensor technologies are highly accurate and sensitive, are capable of being used in-situ and are highly versatile in terms of their potential applications. Fiber Optic Chemical Sensors (FOCSTM) utilize the characteristics of optical sensors to provide an effective tool for continuous environmental monitoring. The FOCSTM technology has recently been adapted to a new platform: a chip-level, solid state, optical waveguide, chemical sensor. This new optical platform provides several advantages of the FOCSTM, and further improves the effectiveness of optical sensors for environmental monitoring. The chip-level optical sensor platform has been used with different optical sensing mechanisms (e.g., refractive index, absorbance and fluorescence) for the detection of hydrocarbons, carbon monoxide, oxygen and pesticides.

  13. Accelerator-based chemical and elemental analysis of atmospheric aerosols

    NASA Astrophysics Data System (ADS)

    Mentes, Besim

    Aerosol particles have always been present in the atmosphere, arising from natural sources. But it was not until recently when emissions from anthropogenic (man made) sources began to dominate, that atmospheric aerosols came into focus and the aerosol science in the environmental perspective started to grow. These sources emit or produce particles with different elemental and chemical compositions, as well as different sizes of the individual aerosols. The effects of increased pollution of the atmosphere are many, and have different time scales. One of the effects known today is acid rain, which causes problems for vegetation. Pollution is also a direct human health risk, in many cities where traffic driven by combustion engines is forbidden at certain times when the meteorological conditions are unfavourable. Aerosols play an important role in the climate, and may have both direct and indirect effect which cause cooling of the planet surface, in contrast to the so-called greenhouse gases. During this work a technique for chemical and elemental analysis of atmospheric aerosols and an elemental analysis methodology for upper tropospheric aerosols have been developed. The elemental analysis is performed by the ion beam analysis (IBA) techniques, PIXE (elements heavier than Al). PESA (C, N and O), cPESA (H) and pNRA (Mg and Na). The chemical speciation of atmospheric aerosols is obtained by ion beam thermography (IBT). During thermography the sample temperature is stepwise increased and the IBA techniques are used to continuously monitor the elemental concentration. A thermogram is obtained for each element. The vaporisation of the compounds in the sample appears as a concentration decrease in the thermograms at characteristic vaporisation temperatures (CVTs). Different aspects of IBT have been examined in Paper I to IV. The features of IBT are: almost total elemental speciation of the aerosol mass, chemical speciation of the inorganic compounds, carbon content

  14. Assurance Penalty Level Analysis Final Rule TSD

    EPA Pesticide Factsheets

    This Technical Support Document (TSD) supports EPA’s determination that the final Transport Rule’s assurance provision penalty requirement provides sufficient deterrence against a state exceeding its assurance level.

  15. Analysis of magnetic field levels at KSC

    NASA Technical Reports Server (NTRS)

    Christodoulou, Christos G.

    1994-01-01

    The scope of this work is to evaluate the magnetic field levels of distribution systems and other equipment at Kennedy Space Center (KSC). Magnetic fields levels in several operational areas and various facilities are investigated. Three dimensional mappings and contour are provided along with the measured data. Furthermore, the portion of magnetic fields generated by the 60 Hz fundamental frequency and the portion generated by harmonics are examined. Finally, possible mitigation techniques for attenuating fields from electric panels are discussed.

  16. Chemical Abundance Analysis of the Symbiotic Red Giants

    NASA Astrophysics Data System (ADS)

    Galan, Cezary; Mikolajewska, Joanna; Hinkle, Kenneth H.

    2015-01-01

    The study of symbiotic stars - the long period, interacting binary systems - composed of red giant donor and a hot, compact companion is important for our understanding of binary stellar evolution in systems where mass loss or transfer take place involving RGB/AGB stars. The elemental abundances of symbiotic giants can track the mass exchange history and can determine their parent stellar population. However, the number of these objects with fairly well determined photospheric composition is insufficient for statistical considerations. Here we present the detailed chemical abundance analysis obtained for the first time for 14 M-type symbiotic giants. The analysis is based on the high resolution (R ˜ 50000), high S/N ˜ 100, near-IR spectra (at H- and K-band regions) obtained with Phoenix/Gemini South spectrometer. Spectrum synthesis employing standard LTE analysis and atmosphere models was used to obtain photospheric abundances of CNO and elements around the iron peak (Sc, Ti, Fe, and Ni). Our analysis reveals mostly slightly sub-solar or near-solar metallicities. We obtained significantly subsolar metallicities for RW Hya, RT Ser, and Hen 3-1213 and slightly super-solar metallicity in V455 Sco. The very low ^{12}C/^{13}C isotopic ratios, ˜6-11, and significant enrichment in nitrogen ^{14}N isotope in almost all giants in our sample indicate that they have experienced the first dredge-up.

  17. In situ trace analysis of oil in water with mid-infrared fiberoptic chemical sensors.

    PubMed

    Luzinova, Yuliya; Zdyrko, Bogdan; Luzinov, Igor; Mizaikoff, Boris

    2012-02-07

    The determination of trace amounts of oil in water facilitates the forensic analysis on the presence and origin of oil in the aqueous environment. To this end, the present study focuses on direct sensing schemes for quantifying trace amounts of oil in water using mid-infrared (MIR) evanescent field absorption spectroscopy via fiberoptic chemical sensors. MIR transparent silver halide fibers were utilized as optical transducer for interrogating oil-in-water emulsions via the evanescent field emanating from the waveguide surface, and penetrating the surrounding aqueous environment by a couple of micrometers. Unmodified fibers and fibers surface-modified with grafted epoxidized polybutadiene layers enabled the direct detection of crude oil in a deionized water matrix at the ppm level to ppb concentration level, respectively. Thus, direct chemical sensing of crude oil IR signatures without any sample preparation as low as 46 ppb was achieved with a response time of a few seconds.

  18. Physical and Chemical Analytical Analysis: A key component of Bioforensics

    SciTech Connect

    Velsko, S P

    2005-02-15

    The anthrax letters event of 2001 has raised our awareness of the potential importance of non-biological measurements on samples of biological agents used in a terrorism incident. Such measurements include a variety of mass spectral, spectroscopic, and other instrumental techniques that are part of the current armamentarium of the modern materials analysis or analytical chemistry laboratory. They can provide morphological, trace element, isotopic, and other molecular ''fingerprints'' of the agent that may be key pieces of evidence, supplementing that obtained from genetic analysis or other biological properties. The generation and interpretation of such data represents a new domain of forensic science, closely aligned with other areas of ''microbial forensics''. This paper describes some major elements of the R&D agenda that will define this sub-field in the immediate future and provide the foundations for a coherent national capability. Data from chemical and physical analysis of BW materials can be useful to an investigation of a bio-terror event in two ways. First, it can be used to compare evidence samples collected at different locations where such incidents have occurred (e.g. between the powders in the New York and Washington letters in the Amerithrax investigation) or between the attack samples and those seized during the investigation of sites where it is suspected the material was manufactured (if such samples exist). Matching of sample properties can help establish the relatedness of disparate incidents, and mis-matches might exclude certain scenarios, or signify a more complex etiology of the events under investigation. Chemical and morphological analysis for sample matching has a long history in forensics, and is likely to be acceptable in principle in court, assuming that match criteria are well defined and derived from known limits of precision of the measurement techniques in question. Thus, apart from certain operational issues (such as how to

  19. Avogadro: an advanced semantic chemical editor, visualization, and analysis platform.

    PubMed

    Hanwell, Marcus D; Curtis, Donald E; Lonie, David C; Vandermeersch, Tim; Zurek, Eva; Hutchison, Geoffrey R

    2012-08-13

    The Avogadro project has developed an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible, high quality rendering, and a powerful plugin architecture. Typical uses include building molecular structures, formatting input files, and analyzing output of a wide variety of computational chemistry packages. By using the CML file format as its native document type, Avogadro seeks to enhance the semantic accessibility of chemical data types. The work presented here details the Avogadro library, which is a framework providing a code library and application programming interface (API) with three-dimensional visualization capabilities; and has direct applications to research and education in the fields of chemistry, physics, materials science, and biology. The Avogadro application provides a rich graphical interface using dynamically loaded plugins through the library itself. The application and library can each be extended by implementing a plugin module in C++ or Python to explore different visualization techniques, build/manipulate molecular structures, and interact with other programs. We describe some example extensions, one which uses a genetic algorithm to find stable crystal structures, and one which interfaces with the PackMol program to create packed, solvated structures for molecular dynamics simulations. The 1.0 release series of Avogadro is the main focus of the results discussed here. Avogadro offers a semantic chemical builder and platform for visualization and analysis. For users, it offers an easy-to-use builder, integrated support for downloading from common databases such as PubChem and the Protein Data Bank, extracting chemical data from a wide variety of formats, including computational chemistry output, and native, semantic support for the CML file format. For developers, it can be easily extended via a powerful

  20. Space Invariant Independent Component Analysis and ENose for Detection of Selective Chemicals in an Unknown Environment

    NASA Technical Reports Server (NTRS)

    Duong, Tuan A.; Ryan, Margaret A.; Duong, Vu A.

    2007-01-01

    In this paper, we present a space invariant architecture to enable the Independent Component Analysis (ICA) to solve chemical detection from two unknown mixing chemical sources. The two sets of unknown paired mixture sources are collected via JPL 16-ENose sensor array in the unknown environment with, at most, 12 samples data collected. Our space invariant architecture along with the maximum entropy information technique by Bell and Sejnowski and natural gradient descent by Amari has demonstrated that it is effective to separate the two mixing unknown chemical sources with unknown mixing levels to the array of two original sources under insufficient sampled data. From separated sources, they can be identified by projecting them on the 11 known chemical sources to find the best match for detection. We also present the results of our simulations. These simulations have shown that 100% correct detection could be achieved under the two cases: a) under-completed case where the number of input (mixtures) is larger than number of original chemical sources; and b) regular case where the number of input is as the same as the number of sources while the time invariant architecture approach may face the obstacles: overcomplete case, insufficient data and cumbersome architecture.

  1. Effects of chemical elements in the trophic levels of natural salt marshes.

    PubMed

    Kamiński, Piotr; Barczak, Tadeusz; Bennewicz, Janina; Jerzak, Leszek; Bogdzińska, Maria; Aleksandrowicz, Oleg; Koim-Puchowska, Beata; Szady-Grad, Małgorzata; Klawe, Jacek J; Woźniak, Alina

    2016-06-01

    The relationships between the bioaccumulation of Na, K, Ca, Mg, Fe, Zn, Cu, Mn, Co, Cd, and Pb, acidity (pH), salinity (Ec), and organic matter content within trophic levels (water-soil-plants-invertebrates) were studied in saline environments in Poland. Environments included sodium manufactures, wastes utilization areas, dumping grounds, and agriculture cultivation, where disturbed Ca, Mg, and Fe exist and the impact of Cd and Pb is high. We found Zn, Cu, Mn, Co, and Cd accumulation in the leaves of plants and in invertebrates. Our aim was to determine the selectivity exhibited by soil for nutrients and heavy metals and to estimate whether it is important in elucidating how these metals are available for plant/animal uptake in addition to their mobility and stability within soils. We examined four ecological plant groups: trees, shrubs, minor green plants, and water macrophytes. Among invertebrates, we sampled breastplates Malacostraca, small arachnids Arachnida, diplopods Diplopoda, small insects Insecta, and snails Gastropoda. A higher level of chemical elements was found in saline polluted areas (sodium manufactures and anthropogenic sites). Soil acidity and salinity determined the bioaccumulation of free radicals in the trophic levels measured. A pH decrease caused Zn and Cd to increase in sodium manufactures and an increase in Ca, Zn, Cu, Cd, and Pb in the anthropogenic sites. pH increase also caused Na, Mg, and Fe to increase in sodium manufactures and an increase in Na, Fe, Mn, and Co in the anthropogenic sites. There was a significant correlation between these chemical elements and Ec in soils. We found significant relationships between pH and Ec, which were positive in saline areas of sodium manufactures and negative in the anthropogenic and control sites. These dependencies testify that the measurement of the selectivity of cations and their fluctuation in soils provide essential information on the affinity and binding strength in these environments. The

  2. Idaho Chemical Processing Plant low-level waste grout stabilization development program FY-96 status report

    SciTech Connect

    Herbst, A.K.

    1996-09-01

    The general purpose of the Grout Stabilization Development Program is to solidify and stabilize the liquid low-level wastes (LLW) generated at the Idaho Chemical Processing Plant (ICPP). It is anticipated that LLW will be produced from the following: (1) chemical separation of the tank farm high-activity sodium-bearing waste; (2) retrieval, dissolution, and chemical separation of the aluminum, zirconium, and sodium calcines; (3) facility decontamination processes; and (4) process equipment waste. The main tasks completed this fiscal year as part of the program were chromium stabilization study for sodium-bearing waste and stabilization and solidification of LLW from aluminum and zirconium calcines. The projected LLW will be highly acidic and contain high amounts of nitrates. Both of these are detrimental to Portland cement chemistry; thus, methods to precondition the LLW and to cure the grout were explored. A thermal calcination process, called denitration, was developed to solidify the waste and destroy the nitrates. A three-way blend of Portland cement, blast furnace slag, and fly ash was successfully tested. Grout cubes were prepared at various waste loadings to maximize loading while meeting compressive strength and leach resistance requirements. For the sodium LLW, a 25% waste loading achieves a volume reduction of 3.5 and a compressive strength of 2,500 pounds per square inch while meeting leach, mix, and flow requirements. It was found that the sulfur in the slag reduces the chromium leach rate below regulatory limits. For the aluminum LLW, a 15% waste loading achieves a volume reduction of 8.5 and a compressive strength of 4,350 pounds per square inch while meeting leach requirements. Likewise for zirconium LLW, a 30% waste loading achieves a volume reduction of 8.3 and a compressive strength of 3,570 pounds per square inch.

  3. A Finite Rate Chemical Analysis of Nitric Oxide Flow Contamination Effects on Scramjet Performance

    NASA Technical Reports Server (NTRS)

    Cabell, Karen F.; Rock, Kenneth E.

    2003-01-01

    The level of nitric oxide contamination in the test gas of the Langley Research Center Arc-Heated Scramjet Test Facility and the effect of the contamination on scramjet test engine performance were investigated analytically. A finite rate chemical analysis was performed to determine the levels of nitric oxide produced in the facility at conditions corresponding to Mach 6 to 8 flight simulations. Results indicate that nitric oxide levels range from one to three mole percent, corroborating previously obtained measurements. A three-stream combustor code with finite rate chemistry was used to investigate the effects of nitric oxide on scramjet performance. Results indicate that nitric oxide in the test gas causes a small increase in heat release and thrust performance for the test conditions investigated. However, a rate constant uncertainty analysis suggests that the effect of nitric oxide ranges from no net effect, to an increase of about 10 percent in thrust performance.

  4. Finite Element Analysis Modeling of Chemical Vapor Deposition of Silicon Carbide

    DTIC Science & Technology

    2014-06-19

    Conference on Computational Fluid Dynamics . 6. de Jong, F. & M. Meyyappan. (1996). Numerical Simulation of Silicon Carbide Chemical Vapor Deposition...FINITE ELEMENT ANALYSIS MODELING OF CHEMICAL VAPOR DEPOSITION OF SILICON CARBIDE !! THESIS JUNE 2014 ! Brandon M. Allen...T-14-J-38 ! ! FINITE ELEMENT ANALYSIS MODELING OF CHEMICAL VAPOR DEPOSITION OF SILICON CARBIDE !! THESIS Presented to the Faculty Department of

  5. Music Video: An Analysis at Three Levels.

    ERIC Educational Resources Information Center

    Burns, Gary

    This paper is an analysis of the different aspects of the music video. Music video is defined as having three meanings: an individual clip, a format, or the "aesthetic" that describes what the clips and format look like. The paper examines interruptions, the dialectical tension and the organization of the work of art, shot-scene…

  6. Bacterial mixture analysis with Raman chemical imaging microspectroscopy

    NASA Astrophysics Data System (ADS)

    Tripathi, Ashish; Jabbour, Rabih E.; Guicheteau, Jason A.; Christesen, Steven D.; Emge, Darren K.; Jensen, Janet L.; Snyder, A. Peter

    2009-05-01

    Raman chemical imaging microspectroscopy (RCIM) is being evaluated as a technology for waterborne pathogen detection. Binary and ternary mixtures including combinations of polystyrene beads, Grampositive Bacillus anthracis and B. atrophaeus spores, B. cereus vegetative cells, and Gram-negative E. coli cells were investigated by RCIM for differentiation and characterization purposes. We have demonstrated the ability of RCIM, in combination with Pearson's cross correlation and multivariate principal components analysis data reduction techniques, to differentiate these components in the same field of view (FOV). Conventional applications of RCIM consist of differentiating relatively broad areas in a FOV. Here, RCIM is expanded in its capabilities to differentiate and distinguish between different micron size species in single particles and clusters of mixed species.

  7. Computational analysis of RNA structures with chemical probing data

    PubMed Central

    Ge, Ping; Zhang, Shaojie

    2015-01-01

    RNAs play various roles, not only as the genetic codes to synthesize proteins, but also as the direct participants of biological functions determined by their underlying high-order structures. Although many computational methods have been proposed for analyzing RNA structures, their accuracy and efficiency are limited, especially when applied to the large RNAs and the genome-wide data sets. Recently, advances in parallel sequencing and high-throughput chemical probing technologies have prompted the development of numerous new algorithms, which can incorporate the auxiliary structural information obtained from those experiments. Their potential has been revealed by the secondary structure prediction of ribosomal RNAs and the genome-wide ncRNA function annotation. In this review, the existing probing-directed computational methods for RNA secondary and tertiary structure analysis are discussed. PMID:25687190

  8. Complete chemical analysis of aerosol particles in real-time

    SciTech Connect

    Yang, Mo; Reilly, P.T.A.; Gieray, R.A.; Whitten, W.B.; Ramsey, J.M.

    1996-12-31

    Real-time mass spectrometry of individual aerosol particles using an ion trap mass spectrometer is described. The microparticles are sampled directly from the air by a particle inlet system into the vacuum chamber. An incoming particle is detected as it passes through two CW laser beams and a pulsed laser is triggered to intercept the particle for laser ablation ionization at the center of the ion trap. The produced ions are analyzed by the ion trap mass spectrometer. Ions of interest are selected and dissociated through collision with buffer gas atoms for further fragmentation analysis. Real-time chemical analyses of inorganic, organic, and bacterial aerosol articles have been demonstrated. It has been confirmed that the velocity and the size of the incoming particles highly correlate to each other. The performance of the inlet system, particle detection, and preliminary results are discussed.

  9. Thermoanalytical, chemical and principal component analysis of plant drugs.

    PubMed

    Wesołowski, Marek; Konieczyński, Pawel

    2003-08-27

    Thermal decomposition and elemental content of commercial raw plant materials used in medicine-roots, rhizomes and bark originating from different medicinal plant species were analyzed. The thermal decomposition was performed using the derivatograph. The content of non-metallic (N, P, S, Cl, I and B) and metallic (Ca, Mg, Fe, Mn, Cu and Zn) elements was determined by spectrophotometric techniques after previous mineralization of samples. In order to obtain more clear classification of the analyzed plant materials principal component analysis (PCA) was applied. Interpretation of PCA results for three databases (thermoanalytical, non-metals and metals data sets) allows the statement that samples of roots, rhizomes and bark from the same plant species in majority of cases are characterized by similar elemental composition and similar course of their thermal decomposition. In this way the differences in general chemical composition of medicinal plants raw materials can be determined.

  10. Remote Chemical Analysis at Enceladus: An Astrobiology Science Instrument Concept

    NASA Astrophysics Data System (ADS)

    Kirby, J. P.; Price, K.; Willis, P.; Jones, S.

    2013-12-01

    An instrument concept is being developed for the future exploration of Enceladus where remote chemical analysis would be performed onboard a spacecraft while in flight. The instrument will look for evidence for the presence of life in a subsurface ocean habitat by examining nascent ice grains collected by flying the spacecraft directly through the plume or jets of Enceladus. This astrobiology science instrument concept is compatible with an Enceladus sample return mission or a Saturn system orbiter mission. Described are 5 science tiers supported by the instrument system with a mass spectrometer at its core. Results for automation of sample pre-concentration and optical detection of free amino acids will also be presented and discussed as a pathway for assessing the inventory of organic molecules in a potentially inhabited ice covered Enceladus ocean. Concept for the Enceladus Amino Acid Sampler, an astrobiology science instrument system with 5 distinct science tiers for exploring the Enceladus subsurface composition.

  11. Alternative Chemical Cleaning Methods for High Level Waste Tanks: Simulant Studies

    SciTech Connect

    Rudisill, T.; King, W.; Hay, M.; Jones, D.

    2015-11-19

    Solubility testing with simulated High Level Waste tank heel solids has been conducted in order to evaluate two alternative chemical cleaning technologies for the dissolution of sludge residuals remaining in the tanks after the exhaustion of mechanical cleaning and sludge washing efforts. Tests were conducted with non-radioactive pure phase metal reagents, binary mixtures of reagents, and a Savannah River Site PUREX heel simulant to determine the effectiveness of an optimized, dilute oxalic/nitric acid cleaning reagent and pure, dilute nitric acid toward dissolving the bulk non-radioactive waste components. A focus of this testing was on minimization of oxalic acid additions during tank cleaning. For comparison purposes, separate samples were also contacted with pure, concentrated oxalic acid which is the current baseline chemical cleaning reagent. In a separate study, solubility tests were conducted with radioactive tank heel simulants using acidic and caustic permanganate-based methods focused on the “targeted” dissolution of actinide species known to be drivers for Savannah River Site tank closure Performance Assessments. Permanganate-based cleaning methods were evaluated prior to and after oxalic acid contact.

  12. Detection and monitoring of toxic chemical at ultra trace level by utilizing doped nanomaterial.

    PubMed

    Khan, Sher Bahadar; Rahman, Mohammed M; Akhtar, Kalsoom; Asiri, Abdullah M

    2014-01-01

    Composite nanoparticles were synthesized by eco-friendly hydrothermal process and characterized by different spectroscopic techniques. All the spectroscopic techniques suggested the synthesis of well crystalline optically active composite nanoparticles with average diameter of ∼ 30 nm. The synthesized nanoparticles were applied for the development of chemical sensor which was fabricated by coating the nanoparticles on silver electrode for the recognition of phthalimide using simple I-V technique. The developed sensor exhibited high sensitivity (1.7361 µA.mM(-1).cm(-2)), lower detection limit (8.0 µM) and long range of detection (77.0 µM to 0.38 M). Further the resistances of composite nanoparticles based sensor was found to be 2.7 MΩ which change from 2.7 to 1.7 with change in phthalimide concentration. The major advantages of the designed sensor over existing sensors are its simple technique, low cost, lower detection limit, high sensitivity and long range of detection. It can detect phthalimide even at trace level and sense over wide range of concentrations. Therefore the composite nanoparticals would be a better choice for the fabrication of phthalimide chemical sensor and would be time and cost substituted implement for environmental safety.

  13. Detection and Monitoring of Toxic Chemical at Ultra Trace Level by Utilizing Doped Nanomaterial

    PubMed Central

    Khan, Sher Bahadar; Rahman, Mohammed M.; Akhtar, Kalsoom; Asiri, Abdullah M.

    2014-01-01

    Composite nanoparticles were synthesized by eco-friendly hydrothermal process and characterized by different spectroscopic techniques. All the spectroscopic techniques suggested the synthesis of well crystalline optically active composite nanoparticles with average diameter of ∼30 nm. The synthesized nanoparticles were applied for the development of chemical sensor which was fabricated by coating the nanoparticles on silver electrode for the recognition of phthalimide using simple I–V technique. The developed sensor exhibited high sensitivity (1.7361 µA.mM−1.cm−2), lower detection limit (8.0 µM) and long range of detection (77.0 µM to 0.38 M). Further the resistances of composite nanoparticles based sensor was found to be 2.7 MΩ which change from 2.7 to 1.7 with change in phthalimide concentration. The major advantages of the designed sensor over existing sensors are its simple technique, low cost, lower detection limit, high sensitivity and long range of detection. It can detect phthalimide even at trace level and sense over wide range of concentrations. Therefore the composite nanoparticals would be a better choice for the fabrication of phthalimide chemical sensor and would be time and cost substituted implement for environmental safety. PMID:25329666

  14. In vitro quantitative chemical analysis of tattoo pigments.

    PubMed

    Timko, A L; Miller, C H; Johnson, F B; Ross, E

    2001-02-01

    The composition of cosmetic tattoos might prove relevant to their treatment by high-powered lasers. To test the accuracy and completeness of information supplied by the tattoo ink manufacturers and to perform an elemental assay of tattoo pigments using scanning electron microscopy with energy-dispersive x-ray analysis. Samples of 30 tattoo inks were examined using "standardless" energy-dispersive spectrometry. This technique uses quantitative electron x-ray microanalysis. The technique reliably identifies all elements with the exception of those elements with atomic numbers less than 11. A major national referral laboratory for microscopic examination and biochemical analysis of tissue. These results were compared with ink compositions compiled from manufacturer-supplied material safety data sheets. (1) The percentage of any given element in whole tattoo pigments. (2) The presence or absence of elements and/or compounds as recorded in material safety data sheets supplied by the tattoo ink manufacturers. Of the 30 tattoo inks studied, the most commonly identified elements were aluminum (87% of the pigments), oxygen (73% of the pigments), titanium (67% of the pigments), and carbon (67% of the pigments). The relative contribution of elements to the tattoo ink compositions was highly variable between different compounds. Overall, the manufacturer-supplied data sheets were consistent with the elemental analysis, but there were important exceptions. The composition of elements in tattoo inks varies greatly, even among like-colored pigments. Knowledge of the chemical composition of popular tattoo inks might aid the clinician in effective laser removal.

  15. Microarray Technology for Major Chemical Contaminants Analysis in Food: Current Status and Prospects

    PubMed Central

    Zhang, Zhaowei; Li, Peiwu; Hu, Xiaofeng; Zhang, Qi; Ding, Xiaoxia; Zhang, Wen

    2012-01-01

    Chemical contaminants in food have caused serious health issues in both humans and animals. Microarray technology is an advanced technique suitable for the analysis of chemical contaminates. In particular, immuno-microarray approach is one of the most promising methods for chemical contaminants analysis. The use of microarrays for the analysis of chemical contaminants is the subject of this review. Fabrication strategies and detection methods for chemical contaminants are discussed in detail. Application to the analysis of mycotoxins, biotoxins, pesticide residues, and pharmaceutical residues is also described. Finally, future challenges and opportunities are discussed. PMID:23012541

  16. Analysis of Chemical Warfare Agents by GC-MS: First Chemical Cluster CRTI Training Exercise

    DTIC Science & Technology

    2003-10-01

    GC-FID chromatograms of three munitions- grade mustard samples; HT (top), HS (middle) and HQ (bottom). Identified compounds include: 1. 1,4-thioxane...chemical warfare agents. DRDC Suffield TM 2003-051 Historical background Chemical warfare agents are a group of toxic chemicals that have been defined in...chromatographic separations obtained for three different munitions-grade mustard formulations, HT, HS and HQ, each of which contain 6 DRDC Suffield TM 2003-051

  17. Line-of-sight-attenuation chemical species tomography through the level set method

    NASA Astrophysics Data System (ADS)

    Twynstra, Matthew G.; Daun, Kyle J.; Waslander, Steven L.

    2014-08-01

    Chemical species tomography based on line-of-sight attenuation (LOSA-CST) is an emerging diagnostic for mapping the concentration of a gaseous species. Since laser absorption measurements alone are insufficient to specify a unique species concentration distribution, reconstruction algorithms must incorporate additional information that promotes presumed physical attributes of the distribution. This paper pioneers the application of the level set method to LOSA-CST. The species concentration distribution is initially represented by a signed distance function, which is progressively deformed by forces that scale with the difference between the measured and simulated absorption data, as well as deviation from spatial smoothness. The final distribution explains the LOSA data and is also qualitatively consistent with mixed advection/diffusion transport physics. The algorithm is demonstrated by solving a simulated laser tomography experiment on a turbulent methane plume.

  18. Trace-Level Automated Mercury Speciation Analysis

    PubMed Central

    Taylor, Vivien F.; Carter, Annie; Davies, Colin; Jackson, Brian P.

    2011-01-01

    An automated system for methyl Hg analysis by purge and trap gas chromatography (GC) was evaluated, with comparison of several different instrument configurations including chromatography columns (packed column or capillary), detector (atomic fluorescence, AFS, or inductively coupled plasma mass spectrometry, ICP-MS, using quadrupole and sector field ICP- MS instruments). Method detection limits (MDL) of 0.042 pg and 0.030 pg for CH3Hg+ were achieved with the automated Hg analysis system configured with AFS and ICPMS detection, respectively. Capillary GC with temperature programming was effective in improving resolution and decreasing retention times of heavier Hg species (in this case C3H7Hg+) although carryover between samples was increased. With capillary GC, the MDL for CH3Hg+ was 0.25 pg for AFS detection and 0.060 pg for ICP-MS detection. The automated system was demonstrated to have high throughput (72 samples analyzed in 8 hours) requiring considerably less analyst time than the manual method for methyl mercury analysis described in EPA 1630. PMID:21572543

  19. ANALYSIS OF SAMPLES FROM TANK 6F CHEMICAL CLEANING

    SciTech Connect

    Poirier, M.; Fink, S.

    2010-02-02

    Savannah River Remediation (SRR) is preparing Tank 6F for closure. The first step in preparing the tank for closure is mechanical sludge removal. In mechanical sludge removal, personnel add liquid (e.g., inhibited water or supernate salt solution) to the tank to form a slurry. They mix the liquid and sludge with pumps, and transfer the slurry to another tank for further processing. Mechanical sludge removal effectively removes the bulk of the sludge from a tank, but is not able to remove all of the sludge. In Tank 6F, SRR estimated a sludge heel of 5,984 gallons remained after mechanical sludge removal. To remove this sludge heel, SRR performed chemical cleaning. The chemical cleaning included two oxalic acid strikes, a spray wash, and a water wash. SRR conducted the first oxalic acid strike as follows. Personnel added 110,830 gallons of 8 wt % oxalic acid to Tank 6F and mixed the contents of Tank 6F with two submersible mixer pumps (SMPs) for approximately four days. Following the mixing, they transferred 115,903 gallons of Tank 6F material to Tank 7F. The SMPs were operating when the transfer started and were shut down approximately five hours after the transfer started. SRR collected a sample of the liquid from Tank 6F and submitted it to SRNL for analysis. Mapping of the tank following the transfer indicated that 2,400 gallons of solids remained in the tank. SRR conducted the second oxalic acid strike as follows. Personnel added 28,881 gallons of 8 wt % oxalic acid to Tank 6F. Following the acid addition, they visually inspected the tank and transferred 32,247 gallons of Tank 6F material to Tank 7F. SRR collected a sample of the liquid from Tank 6F and submitted it to SRNL for analysis. Mapping of the tank following the transfer indicated that 3,248 gallons of solids remained in the tank. Following the oxalic acid strikes, SRR performed Spray Washing with oxalic acid to remove waste collected on internal structures, cooling coils, tank top internals, and tank

  20. Chemical hazards analysis of resilient flooring for healthcare.

    PubMed

    Lent, Tom; Silas, Julie; Vallette, Jim

    2010-01-01

    This article addresses resilient flooring, evaluating the potential health effects of vinyl flooring and the leading alternatives-synthetic rubber, polyolefin, and linoleum-currently used in the healthcare marketplace. The study inventories chemicals incorporated as components of each of the four material types or involved in their life cycle as feedstocks, intermediary chemicals, or emissions. It then characterizes those chemicals using a chemical hazard-based framework that addresses persistence and bioaccumulation, human toxicity, and human exposures.

  1. Developing behavior analysis at the state level

    PubMed Central

    Johnston, J. M.; Shook, Gerald L.

    1987-01-01

    Over the past fifteen years, behavior analysts in Florida have worked together to develop the discipline with a multifaceted system of contingencies. Basing their effort in the area of retardation and with the cooperation of the state's Developmental Services Program Office, they have gradually developed a regulatory manual of programming policy and procedures, a hierarchical system of responsibilities for programming approval and monitoring, a state-sponsored certification program, a professional association, and an active university community. These components are described and discussed in terms of suggested principles for developing the field of behavior analysis within a state. PMID:22477979

  2. Evolutionary toxicology: Meta-analysis of evolutionary events in response to chemical stressors.

    PubMed

    M Oziolor, Elias; De Schamphelaere, Karel; Matson, Cole W

    2016-12-01

    The regulatory decision-making process regarding chemical safety is most often informed by evidence based on ecotoxicity tests that consider growth, reproduction and survival as end-points, which can be quantitatively linked to short-term population outcomes. Changes in these end-points resulting from chemical exposure can cause alterations in micro-evolutionary forces (mutation, drift, selection and gene flow) that control the genetic composition of populations. With multi-generation exposures, anthropogenic contamination can lead to a population with an altered genetic composition, which may respond differently to future stressors. These evolutionary changes are rarely discussed in regulatory or risk assessment frameworks, but the growing body of literature that documents their existence suggests that these important population-level impacts should be considered. In this meta-analysis we have compared existing contamination levels of polychlorinated biphenyls (PCBs) and polycyclic aromatic hydrocarbons (PAHs) that have been documented to be associated with evolutionary changes in resident aquatic organisms to regulatory benchmarks for these contaminants. The original intent of this project was to perform a meta-analysis on evolutionary events associated with PCB and PAH contamination. However, this effort was hindered by a lack of consistency in congener selection for "total" PCB or PAH measurements. We expanded this manuscript to include a discussion of methods used to determine PCB and PAH total contamination in addition to comparing regulatory guidelines and contamination that has caused evolutionary effects. Micro-evolutionary responses often lead populations onto unique and unpredictable trajectories. Therefore, to better understand the risk of population-wide alterations occurring, we need to improve comparisons of chemical contamination between affected locations. In this manuscript we offer several possibilities to unify chemical comparisons for PCBs and

  3. Meta-Analysis of the Chemical and Non-Chemical Stressors Affecting Childhood Obesity

    EPA Science Inventory

    Worldwide, approximately 42 million children under the age of 5 years are considered overweight or obese. While much research has focused on individual behaviors impacting obesity, little research has emphasized the complex interactions of numerous chemical and non-chemical stres...

  4. Meta-Analysis of the Chemical and Non-Chemical Stressors Affecting Childhood Obesity

    EPA Science Inventory

    Worldwide, approximately 42 million children under the age of 5 years are considered overweight or obese. While much research has focused on individual behaviors impacting obesity, little research has emphasized the complex interactions of numerous chemical and non-chemical stres...

  5. Simple Low Level Features for Image Analysis

    NASA Astrophysics Data System (ADS)

    Falcoz, Paolo

    As human beings, we perceive the world around us mainly through our eyes, and give what we see the status of “reality”; as such we historically tried to create ways of recording this reality so we could augment or extend our memory. From early attempts in photography like the image produced in 1826 by the French inventor Nicéphore Niépce (Figure 2.1) to the latest high definition camcorders, the number of recorded pieces of reality increased exponentially, posing the problem of managing all that information. Most of the raw video material produced today has lost its memory augmentation function, as it will hardly ever be viewed by any human; pervasive CCTVs are an example. They generate an enormous amount of data each day, but there is not enough “human processing power” to view them. Therefore the need for effective automatic image analysis tools is great, and a lot effort has been put in it, both from the academia and the industry. In this chapter, a review of some of the most important image analysis tools are presented.

  6. Statistical analysis of low level atmospheric turbulence

    NASA Technical Reports Server (NTRS)

    Tieleman, H. W.; Chen, W. W. L.

    1974-01-01

    The statistical properties of low-level wind-turbulence data were obtained with the model 1080 total vector anemometer and the model 1296 dual split-film anemometer, both manufactured by Thermo Systems Incorporated. The data obtained from the above fast-response probes were compared with the results obtained from a pair of Gill propeller anemometers. The digitized time series representing the three velocity components and the temperature were each divided into a number of blocks, the length of which depended on the lowest frequency of interest and also on the storage capacity of the available computer. A moving-average and differencing high-pass filter was used to remove the trend and the low frequency components in the time series. The calculated results for each of the anemometers used are represented in graphical or tabulated form.

  7. Bayesian Analysis of Perceived Eye Level

    PubMed Central

    Orendorff, Elaine E.; Kalesinskas, Laurynas; Palumbo, Robert T.; Albert, Mark V.

    2016-01-01

    To accurately perceive the world, people must efficiently combine internal beliefs and external sensory cues. We introduce a Bayesian framework that explains the role of internal balance cues and visual stimuli on perceived eye level (PEL)—a self-reported measure of elevation angle. This framework provides a single, coherent model explaining a set of experimentally observed PEL over a range of experimental conditions. Further, it provides a parsimonious explanation for the additive effect of low fidelity cues as well as the averaging effect of high fidelity cues, as also found in other Bayesian cue combination psychophysical studies. Our model accurately estimates the PEL and explains the form of previous equations used in describing PEL behavior. Most importantly, the proposed Bayesian framework for PEL is more powerful than previous behavioral modeling; it permits behavioral estimation in a wider range of cue combination and perceptual studies than models previously reported. PMID:28018204

  8. Effects of different Pediococcus halophilus level and fermentation time on chemical properties of fermented anchovy paste “terasi ikan”

    NASA Astrophysics Data System (ADS)

    Lestari, S. D.; Herpandi; Simamora, G. R. R.

    2017-04-01

    The aim of this study was to investigate the Pediococcus halophilus addition on the chemical quality of terasi ikan (fermented anchovy paste) product. Two levels of bacterial concentration (106 CFU/mL and 109 CFU/mL) were used as a single starter culture for the fermentation process. Changes in chemical characteristics were observed at day 7, 14 and 21. No differences (p > 0.05) in moisture and protein content were found in the analysis of variance within terasi ikan samples. The decrease in reducing sugar and L-lysine HCl during the fermentation was attributed to the formation of Maillard Reaction Products (MRPs) which was manifested in dark brown color of the end products. The interaction between P. halophilus and terasi ikan microbiota as well as their enzymatic activities were considered to affect vitamin B synthesis and degradation of protein into amino acids and amines. These findings facilitate further investigations on using P. halophilus as constituent of mixed culture, instead of as a single culture for terasi industry in order to produce products of well-controlled quality and safety.

  9. Levels and spatial distribution of airborne chemical elements in a heavy industrial area located in the north of Spain.

    PubMed

    Lage, J; Almeida, S M; Reis, M A; Chaves, P C; Ribeiro, T; Garcia, S; Faria, J P; Fernández, B G; Wolterbeek, H T

    2014-01-01

    The adverse health effects of airborne particles have been subjected to intense investigation in recent years; however, more studies on the chemical characterization of particles from pollution emissions are needed to (1) identify emission sources, (2) better understand the relative toxicity of particles, and (3) pinpoint more targeted emission control strategies and regulations. The main objective of this study was to assess the levels and spatial distribution of airborne chemical elements in a heavy industrial area located in the north of Spain. Instrumental and biomonitoring techniques were integrated and analytical methods for k0 instrumental neutron activation analysis and particle-induced x-ray emission were used to determine element content in aerosol filters and lichens. Results indicated that in general local industry contributed to the emissions of As, Sb, Cu, V, and Ni, which are associated with combustion processes. In addition, the steelwork emitted significant quantities of Fe and Mn and the cement factory was associated with Ca emissions. The spatial distribution of Zn and Al also indicated an important contribution of two industries located outside the studied area.

  10. Structural analysis of photosystem I polypeptides using chemical crosslinking

    NASA Technical Reports Server (NTRS)

    Armbrust, T. S.; Odom, W. R.; Guikema, J. A.; Spooner, B. S. (Principal Investigator)

    1994-01-01

    Thylakoid membranes, obtained from leaves of 14 d soybean (Glycine max L. cv. Williams) plants, were treated with the chemical crosslinkers glutaraldehyde or 1-ethyl-3-(3-dimethylaminopropyl)-carbodiimide (EDC) to investigate the structural organization of photosystem I. Polypeptides were resolved using lithium dodecyl sulfate polyacrylamide gel electrophoresis, and were identified by western blot analysis using a library of polyclonal antibodies specific for photosystem I subunits. An electrophoretic examination of crosslinked thylakoids revealed numerous crosslinked products, using either glutaraldehyde or EDC. However, only a few of these could be identified by western blot analysis using subunit-specific polyclonal antibodies. Several glutaraldehyde dependent crosslinked species were identified. A single band was identified minimally composed of PsaC and PsaD, documenting the close interaction between these two subunits. The most interesting aspect of these studies was a crosslinked species composed of the PsaB subunit observed following EDC treatment of thylakoids. This is either an internally crosslinked species, which will provide structural information concerning the topology of the complex PsaB protein, a linkage with a polypeptide for which we do not yet have an immunological probe, or a masking of epitopes by the EDC linkage at critical locations in the peptide which is linked to PsaB.

  11. Structural analysis of photosystem I polypeptides using chemical crosslinking.

    PubMed

    Armbrust, T S; Odom, W R; Guikema, J A

    1994-07-01

    Thylakoid membranes, obtained from leaves of 14 d soybean (Glycine max L. cv. Williams) plants, were treated with the chemical crosslinkers glutaraldehyde or 1-ethyl-3-(3-dimethylaminopropyl)-carbodiimide (EDC) to investigate the structural organization of photosystem I. Polypeptides were resolved using lithium dodecyl sulfate polyacrylamide gel electrophoresis, and were identified by western blot analysis using a library of polyclonal antibodies specific for photosystem I subunits. An electrophoretic examination of crosslinked thylakoids revealed numerous crosslinked products, using either glutaraldehyde or EDC. However, only a few of these could be identified by western blot analysis using subunit-specific polyclonal antibodies. Several glutaraldehyde dependent crosslinked species were identified. A single band was identified minimally composed of PsaC and PsaD, documenting the close interaction between these two subunits. The most interesting aspect of these studies was a crosslinked species composed of the PsaB subunit observed following EDC treatment of thylakoids. This is either an internally crosslinked species, which will provide structural information concerning the topology of the complex PsaB protein, a linkage with a polypeptide for which we do not yet have an immunological probe, or a masking of epitopes by the EDC linkage at critical locations in the peptide which is linked to PsaB.

  12. Chemical analysis and potential health risks of hookah charcoal.

    PubMed

    Elsayed, Yehya; Dalibalta, Sarah; Abu-Farha, Nedal

    2016-11-01

    Hookah (waterpipe) smoking is a very common practice that has spread globally. There is growing evidence on the hazardous consequences of smoking hookah, with studies indicating that its harmful effects are comparable to cigarette smoking if not worse. Charcoal is commonly used as a heating source for hookah smoke. Although charcoal briquettes are thought to be one of the major contributors to toxicity, their composition and impact on the smoke generated remains largely unidentified. This study aims to analyze the elemental composition of five different raw synthetic and natural charcoals by using Carbon-Hydrogen-Nitrogen (CHN) analysis, inductively coupled plasma (ICP), and scanning electron microscopy coupled with energy dispersive X-Ray spectrometry (SEM-EDS). Elemental analysis showed that the raw charcoals contain heavy metals such as zinc, iron, cadmium, vanadium, aluminum, lead, chromium, manganese and cobalt at concentrations similar, if not higher than, cigarettes. In addition, thermal desorption-gas chromatography-mass spectrometry (TD-GC-MS) was used to analyze the chemical composition of the smoke produced from burning the charcoal samples. The smoke emitted from charcoal was found to be the source of numerous compounds which could be hazardous to health. A total of seven carcinogens, 39 central nervous system depressants and 31 respiratory irritants were identified.

  13. Chemical analysis of uranium compounds. [For Fe, Ni, fluoride

    SciTech Connect

    Jarabek, R.J.

    1987-10-01

    Research and development studies relating to gaseous diffusion plants require expertise in the analysis of uranium and its compounds. Synthesis of these compounds along with subsequent use necessitates a means of identification in addition to X-ray diffraction patterns normally obtained. Analyses for fluoride, nickel, and iron have been developed to supplement the analysis for U/sup +4/ and U total previously developed. The fluoride is determined by pyrolysis, with subsequent acid-base titration. Nickel is analyzed by precipitation with dimethylglyoxime following complexation of the uranium with citric acid. Iron is analyzed iodometrically following an ammonium hydroxide-ammonium carbonate separation process from the uranium. High precision and accuracy can be obtained on these procedures using low-cost, wet chemical methods. Expensive computerized equipment is not needed. Uranium compounds analyzed include UF/sub 5/, UO/sub 2/F/sub 2/, U/sub 3/O/sub 8/, and U/sub 2/F/sub 9/.

  14. Petroleomics: the next grand challenge for chemical analysis.

    PubMed

    Marshall, Alan G; Rodgers, Ryan P

    2004-01-01

    Ultrahigh-resolution Fourier transform ion cyclotron resonance mass spectrometry has recently revealed that petroleum crude oil contains heteroatom-containing (N,O,S) organic components having more than 20,000 distinct elemental compositions (C(c)H(h)N(n)O(o)S(s)). It is therefore now possible to contemplate the ultimate characterization of all of the chemical constituents of petroleum, along with their interactions and reactivity, a concept we denote as "petroleomics". Such knowledge has already proved capable of distinguishing petroleum and its distillates according to their geochemical origin and maturity, distillation cut, extraction method, catalytic processing, etc. The key features that have opened up this new field have been (a) ultrahigh-resolution FT-ICR mass analysis, specifically, the capability to resolve species differing in elemental composition by C(3) vs SH(4) (i.e., 0.0034 Da); (b) higher magnetic field to cover the whole mass range at once; (c) dynamic range extension by external mass filtering; and (d) plots of Kendrick mass defect vs nominal Kendrick mass as a means for sorting different compound "classes" (i.e., numbers of N, O, and S atoms), "types" (rings plus double bonds), and alkylation ((-CH(2))(n)) distributions, thereby extending to >900 Da the upper limit for unique assignment of elemental composition based on accurate mass measurement. The same methods are also being applied successfully to analysis of humic and fulvic acids, coals, and other complex natural mixtures, often without prior or on-line chromatographic separation.

  15. Chemical interactions between amino acid and RNA: multiplicity of the levels of specificity explains origin of the genetic code

    NASA Astrophysics Data System (ADS)

    Seligmann, Hervé; Amzallag, Nissim

    2002-11-01

    The emergence of the genetic code remains an enigma. Proposed mechanisms are based on random, historical, thermodynamic and natural selection. However, they introduce chance as a key factor for overcoming the difficulties encountered by the model. We propose here a model in which three successive levels of chemical specificity generated the nucleotide assignments of amino acids in the genetic code. The first level results from hydrophobic and stereospecific interactions between amino acids and short oligonucleotides (termed oligons). The second and third levels of specificity are determined by conditions of energy transfer from loaded oligons (amino acid-oligomer covalently linked) to formation of phosphodiester bond (second level of specificity) and peptidic bond (third level of specificity), while these reactions are catalyzed by RNA templates. This model is sustained by the relationships observed between dipole moments of the nucleotides (forming the anticodon) and reactivity of the amino acyl linkage of the loaded oligon. Moreover, analysis of modern tRNAs reveals that they were probably generated by loose duplication of the nucleotide sequence forming the oligons, after emergence of the 'genetic code.' Indeed, the similarity of nucleotide composition with that of the anticodon decreases with the tRNA domain's distance from the anticodon, but the acceptor stem is relatively more similar to the anticodon than other stems closer to it. This would be because energy transfer constraints that existed between anticodon and amino acid in prebiotic loaded oligonucleotides still affect the structures of modern tRNA acceptor stems. In the model presented, the genetic code is inherent to the most archaic 'molecular physiology' in protolife, even before emergence of a functional 'protein world.' Simple physical processes, in which a level of specificity is integrated in an emerging meta-structure expressing new properties, generate a parsimonious and realistic explanation

  16. Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

    PubMed Central

    2012-01-01

    Background The Avogadro project has developed an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible, high quality rendering, and a powerful plugin architecture. Typical uses include building molecular structures, formatting input files, and analyzing output of a wide variety of computational chemistry packages. By using the CML file format as its native document type, Avogadro seeks to enhance the semantic accessibility of chemical data types. Results The work presented here details the Avogadro library, which is a framework providing a code library and application programming interface (API) with three-dimensional visualization capabilities; and has direct applications to research and education in the fields of chemistry, physics, materials science, and biology. The Avogadro application provides a rich graphical interface using dynamically loaded plugins through the library itself. The application and library can each be extended by implementing a plugin module in C++ or Python to explore different visualization techniques, build/manipulate molecular structures, and interact with other programs. We describe some example extensions, one which uses a genetic algorithm to find stable crystal structures, and one which interfaces with the PackMol program to create packed, solvated structures for molecular dynamics simulations. The 1.0 release series of Avogadro is the main focus of the results discussed here. Conclusions Avogadro offers a semantic chemical builder and platform for visualization and analysis. For users, it offers an easy-to-use builder, integrated support for downloading from common databases such as PubChem and the Protein Data Bank, extracting chemical data from a wide variety of formats, including computational chemistry output, and native, semantic support for the CML file format. For developers, it can be

  17. ACTINIDE REMOVAL PROCESS SAMPLE ANALYSIS, CHEMICAL MODELING, AND FILTRATION EVALUATION

    SciTech Connect

    Martino, C.; Herman, D.; Pike, J.; Peters, T.

    2014-06-05

    Filtration within the Actinide Removal Process (ARP) currently limits the throughput in interim salt processing at the Savannah River Site. In this process, batches of salt solution with Monosodium Titanate (MST) sorbent are concentrated by crossflow filtration. The filtrate is subsequently processed to remove cesium in the Modular Caustic Side Solvent Extraction Unit (MCU) followed by disposal in saltstone grout. The concentrated MST slurry is washed and sent to the Defense Waste Processing Facility (DWPF) for vitrification. During recent ARP processing, there has been a degradation of filter performance manifested as the inability to maintain high filtrate flux throughout a multi-batch cycle. The objectives of this effort were to characterize the feed streams, to determine if solids (in addition to MST) are precipitating and causing the degraded performance of the filters, and to assess the particle size and rheological data to address potential filtration impacts. Equilibrium modelling with OLI Analyzer{sup TM} and OLI ESP{sup TM} was performed to determine chemical components at risk of precipitation and to simulate the ARP process. The performance of ARP filtration was evaluated to review potential causes of the observed filter behavior. Task activities for this study included extensive physical and chemical analysis of samples from the Late Wash Pump Tank (LWPT) and the Late Wash Hold Tank (LWHT) within ARP as well as samples of the tank farm feed from Tank 49H. The samples from the LWPT and LWHT were obtained from several stages of processing of Salt Batch 6D, Cycle 6, Batch 16.

  18. Biogeographical Analysis of Chemical Co-Occurrence Data to ...

    EPA Pesticide Factsheets

    A challenge with multiple chemical risk assessment is the need to consider the joint behavior of chemicals in mixtures. To address this need, pharmacologists and toxicologists have developed methods over the years to evaluate and test chemical interaction. In practice, however, testing of chemical interaction more often comprises ad hoc binary combinations and rarely examines higher order combinations. One explanation for this practice is the belief that there are simply too many possible combinations of chemicals to consider. Indeed, under stochastic conditions the possible number of chemical combinations scales geometrically as the pool of chemicals increases. However, the occurrence of chemicals in the environment is determined by factors, economic in part, which favor some chemicals over others. We investigate methods from the field of biogeography, originally developed to study avian species co-occurrence patterns, and adapt these approaches to examine chemical co-occurrence. These methods were applied to a national survey of pesticide residues in 168 child care centers from across the country. Our findings show that pesticide co-occurrence in the child care center was not random but highly structured, leading to the co-occurrence of specific pesticide combinations. Thus, ecological studies of species co-occurrence parallel the issue of chemical co-occurrence at specific locations. Both are driven by processes that introduce structure in the pattern of co-o

  19. Chemical contaminant reactions and assessment of soil cleanup levels for protection of groundwater

    NASA Astrophysics Data System (ADS)

    Kargbo, D. M.

    1994-03-01

    About 70 percent of hazardous waste sites listed in the National Priority List (NPL) have some groundwater contamination that may require remediation. Such remediation is inadequate if the unsaturated soils above will continue to act as a source of groundwater contamination. Consequently, for most of these sites, it becomes necessary to determine what the cleanup levels for contaminants in soils should be so that subsequent contribution of contaminants from these soils to groundwater would not exceed groundwater protection levels. Representation of the dynamics of interactions between contaminants and soils is very complex, requiring among others, a thorough understanding of the chemical processes that influence the behavior of the contaminant once it enters the subsurface. Because of such complexities, environmental professionals frequently utilize methods with very simple assumptions that tend to err on the conservative side. While the public may feel protected, the needless spending of dollars could be avoided if attempts are made to incorporate, where possible, such complexities in the modeling efforts so that the system is represented as accurately as possible.

  20. Flow Injection Analysis and Liquid Chromatography for Multifunctional Chemical Analysis (MCA) Systems

    ERIC Educational Resources Information Center

    Mayo, Ana V.; Loegel, Thomas N.; Bretz, Stacey Lowery; Danielson, Neil D.

    2013-01-01

    The large class sizes of first-year chemistry labs makes it challenging to provide students with hands-on access to instrumentation because the number of students typically far exceeds the number of research-grade instruments available to collect data. Multifunctional chemical analysis (MCA) systems provide a viable alternative for large-scale…

  1. Flow Injection Analysis and Liquid Chromatography for Multifunctional Chemical Analysis (MCA) Systems

    ERIC Educational Resources Information Center

    Mayo, Ana V.; Loegel, Thomas N.; Bretz, Stacey Lowery; Danielson, Neil D.

    2013-01-01

    The large class sizes of first-year chemistry labs makes it challenging to provide students with hands-on access to instrumentation because the number of students typically far exceeds the number of research-grade instruments available to collect data. Multifunctional chemical analysis (MCA) systems provide a viable alternative for large-scale…

  2. High-Level Overview of Data Needs for RE Analysis

    SciTech Connect

    Lopez, Anthony

    2016-12-22

    This presentation provides a high level overview of analysis topics and associated data needs. Types of renewable energy analysis are grouped into two buckets: First, analysis for renewable energy potential, and second, analysis for other goals. Data requirements are similar but and they build upon one another.

  3. JET MIXING ANALYSIS FOR SRS HIGH-LEVEL WASTE RECOVERY

    SciTech Connect

    Lee, S.

    2011-07-05

    The process of recovering the waste in storage tanks at the Savannah River Site (SRS) typically requires mixing the contents of the tank to ensure uniformity of the discharge stream. Mixing is accomplished with one to four slurry pumps located within the tank liquid. The slurry pump may be fixed in position or they may rotate depending on the specific mixing requirements. The high-level waste in Tank 48 contains insoluble solids in the form of potassium tetraphenyl borate compounds (KTPB), monosodium titanate (MST), and sludge. Tank 48 is equipped with 4 slurry pumps, which are intended to suspend the insoluble solids prior to transfer of the waste to the Fluidized Bed Steam Reformer (FBSR) process. The FBSR process is being designed for a normal feed of 3.05 wt% insoluble solids. A chemical characterization study has shown the insoluble solids concentration is approximately 3.05 wt% when well-mixed. The project is requesting a Computational Fluid Dynamics (CFD) mixing study from SRNL to determine the solids behavior with 2, 3, and 4 slurry pumps in operation and an estimate of the insoluble solids concentration at the suction of the transfer pump to the FBSR process. The impact of cooling coils is not considered in the current work. The work consists of two principal objectives by taking a CFD approach: (1) To estimate insoluble solids concentration transferred from Tank 48 to the Waste Feed Tank in the FBSR process and (2) To assess the impact of different combinations of four slurry pumps on insoluble solids suspension and mixing in Tank 48. For this work, several different combinations of a maximum of four pumps are considered to determine the resulting flow patterns and local flow velocities which are thought to be associated with sludge particle mixing. Two different elevations of pump nozzles are used for an assessment of the flow patterns on the tank mixing. Pump design and operating parameters used for the analysis are summarized in Table 1. The baseline

  4. Tooth matrix analysis for biomonitoring of organic chemical exposure: Current status, challenges, and opportunities.

    PubMed

    Andra, Syam S; Austin, Christine; Arora, Manish

    2015-10-01

    Epidemiological evidence supports associations between prenatal exposure to environmental organic chemicals and childhood health impairments. Unlike the common choice of biological matrices such as urine and blood that can be limited by short half-lives for some chemicals, teeth provide a stable repository for chemicals with half-life in the order of decades. Given the potential of the tooth bio-matrix to study long-term exposures to environmental organic chemicals in human biomonitoring programs, it is important to be aware of possible pitfalls and potential opportunities to improve on the current analytical method for tooth organics analysis. We critically review previous results of studies of this topic. The major drawbacks and challenges in currently practiced concepts and analytical methods in utilizing tooth bio-matrix are (i) no consideration of external (from outer surface) or internal contamination (from micro-odontoblast processes), (ii) the misleading assumption that whole ground teeth represent prenatal exposures (latest formed dentine is lipid rich and therefore would absorb and accumulate more organic chemicals), (iii) reverse causality in exposure assessment due to whole ground teeth, and (iv) teeth are a precious bio-matrix and grinding them raises ethical concerns about appropriate use of a very limited resource in exposure biology and epidemiology studies. These can be overcome by addressing the important limitations and possible improvements with the analytical approach associated at each of the following steps: (i) tooth sample preparation to retain exposure timing, (ii) organics extraction and pre-concentration to detect ultra-trace levels of analytes, (iii) chromatography separation, (iv) mass spectrometric detection to detect multi-class organics simultaneously, and (v) method validation, especially to exclude chance findings. To highlight the proposed improvements we present findings from a pilot study that utilizes tooth matrix biomarkers

  5. Tooth Matrix Analysis for Biomonitoring of Organic Chemical Exposure: Current Status, Challenges, and Opportunities

    PubMed Central

    Andra, Syam S.; Austin, Christine; Arora, Manish

    2015-01-01

    Epidemiological evidence supports associations between prenatal exposure to environmental organic chemicals and childhood health impairments. Unlike the common choice of biological matrices such as urine and blood that can be limited by short half-lives for some chemicals, teeth provide a stable repository for chemicals with half-life in the order of decades. Given the potential of the tooth bio-matrix to study long-term exposures to environmental organic chemicals in human biomonitoring programs, it is important to be aware of possible pitfalls and potential opportunities to improve on the current analytical method for tooth organics analysis. We critically review previous results of studies of this topic. The major drawbacks and challenges in currently practiced concepts and analytical methods in utilizing tooth bio-matrix are (i) no consideration of external (from outer surface) or internal contamination (from micro odontoblast processes), (ii) the misleading assumption that whole ground teeth represent prenatal exposures (latest formed dentine is lipid rich and therefore would absorb and accumulate more organic chemicals), (iii) reverse causality in exposure assessment due to whole ground teeth, and (iv) teeth are a precious bio-matrix and grinding them raises ethical concerns about appropriate use of a very limited resource in exposure biology and epidemiology studies. These can be overcome by addressing the important limitations and possible improvements with the analytical approach associated at each of the following steps (i) tooth sample preparation to retain exposure timing, (ii) organics extraction and pre-concentration to detect ultra-trace levels of analytes, (iii) chromatography separation, (iv) mass spectrometric detection to detect multi-class organics simultaneously, and (v) method validation, especially to exclude chance findings. To highlight the proposed improvements we present findings from a pilot study that utilizes tooth matrix biomarkers to

  6. An analysis of chemical ingredients network of Chinese herbal formulae for the treatment of coronary heart disease.

    PubMed

    Ding, Fan; Zhang, Qianru; Ung, Carolina Oi Lam; Wang, Yitao; Han, Yifan; Hu, Yuanjia; Qi, Jin

    2015-01-01

    As a complex system, the complicated interactions between chemical ingredients, as well as the potential rules of interactive associations among chemical ingredients of traditional Chinese herbal formulae are not yet fully understood by modern science. On the other hand, network analysis is emerging as a powerful approach focusing on processing complex interactive data. By employing network approach in selected Chinese herbal formulae for the treatment of coronary heart disease (CHD), this article aims to construct and analyze chemical ingredients network of herbal formulae, and provide candidate herbs, chemical constituents, and ingredient groups for further investigation. As a result, chemical ingredients network composed of 1588 ingredients from 36 herbs used in 8 core formulae for the treatment of CHD was produced based on combination associations in herbal formulae. In this network, 9 communities with relative dense internal connections are significantly associated with 14 kinds of chemical structures with P<0.001. Moreover, chemical structural fingerprints of network communities were detected, while specific centralities of chemical ingredients indicating different levels of importance in the network were also measured. Finally, several distinct herbs, chemical ingredients, and ingredient groups with essential position in the network or high centrality value are recommended for further pharmacology study in the context of new drug development.

  7. An Analysis of Chemical Ingredients Network of Chinese Herbal Formulae for the Treatment of Coronary Heart Disease

    PubMed Central

    Ding, Fan; Zhang, Qianru; Ung, Carolina Oi Lam; Wang, Yitao; Han, Yifan; Hu, Yuanjia; Qi, Jin

    2015-01-01

    As a complex system, the complicated interactions between chemical ingredients, as well as the potential rules of interactive associations among chemical ingredients of traditional Chinese herbal formulae are not yet fully understood by modern science. On the other hand, network analysis is emerging as a powerful approach focusing on processing complex interactive data. By employing network approach in selected Chinese herbal formulae for the treatment of coronary heart disease (CHD), this article aims to construct and analyze chemical ingredients network of herbal formulae, and provide candidate herbs, chemical constituents, and ingredient groups for further investigation. As a result, chemical ingredients network composed of 1588 ingredients from 36 herbs used in 8 core formulae for the treatment of CHD was produced based on combination associations in herbal formulae. In this network, 9 communities with relative dense internal connections are significantly associated with 14 kinds of chemical structures with P<0.001. Moreover, chemical structural fingerprints of network communities were detected, while specific centralities of chemical ingredients indicating different levels of importance in the network were also measured. Finally, several distinct herbs, chemical ingredients, and ingredient groups with essential position in the network or high centrality value are recommended for further pharmacology study in the context of new drug development. PMID:25658855

  8. Review of Specific Chemical Interactions for Hydrazine Analysis and Proposed Adaptation for Microsensor Chemical Detection

    DTIC Science & Technology

    1984-11-30

    basic hydrszine chemistry relevant to the analytical reactions presented in subsequent sections and to the coating requirements for chemical microsensors...Sections 2, 3, 4 and 5 discuss specific analytical hydrazine reactions which have been classified as alldehyde or ketone condensations, aromatfc...surface. It "is ideally designed to have a specific chemical receptivity to a "particular vapor whose interaction coincidentally produces a -I property

  9. Levels and chemical composition of PM in a city near a large Cu-smelter in Spain.

    PubMed

    Sánchez de la Campa, A M; de la Rosa, J; González-Castanedo, Y; Fernández-Camacho, R; Alastuey, A; Querol, X; Stein, A F; Ramos, J L; Rodríguez, S; Orellana, I García; Nava, S

    2011-05-01

    A long-term series (2001-2008) of chemical analysis of atmospheric particulate matter (PM(10) and PM(2.5)) collected in the city of Huelva (SW Spain) is considered in this study. The impact of emission plumes from one of the largest Cu-smelters in the world on air quality in the city of Huelva is evidenced by the high daily and hourly levels of As, other potentially toxic elements (e.g. Cu, Zn, Cd, Se, Bi, and Pb) in particulate matter, as well as the high levels of some gaseous pollutants (NO(2) and SO(2)). Mean arsenic levels in the PM10 fraction were higher than the target value set by European Directive 2004/107/EC (6 ngAs m(-3)) for 1(st) January 2013. Hourly peak concentrations of As and other metals and elements (Zn, Cu, P and Se) analyzed by PIXE can reach maximum hourly levels as high as 326 ngAs m(-3), 506 ngZn m(-3), 345 ngCu m(-3), 778 ngP m(-3) and 12 ngSe m(-3). The contribution of Cu-smelter emissions to ambient PM is quantified on an annual basis in 2.0-6.7 µg m(-3) and 1.8-4.2 µg m(-3) for PM(10) and PM(2.5), respectively. High resolution outputs of the HYSPLIT dispersion model show the geographical distribution of the As ambient levels into the emission plume, suggesting that the working regime of the Cu-smelter factory and the sea breeze circulation are the main factors controlling the impact of the Cu-smelter on the air quality of the city. The results of this work improve our understanding of the behaviour of industrial emission plumes and their impact on air quality of a city, where the population might be exposed to very high ambient concentrations of toxic metals during a few hours.

  10. Dynamic Processes of Conceptual Change: Analysis of Constructing Mental Models of Chemical Equilibrium.

    ERIC Educational Resources Information Center

    Chiu, Mei-Hung; Chou, Chin-Cheng; Liu, Chia-Ju

    2002-01-01

    Investigates students' mental models of chemical equilibrium using dynamic science assessments. Reports that students at various levels have misconceptions about chemical equilibrium. Involves 10th grade students (n=30) in the study doing a series of hands-on chemical experiments. Focuses on the process of constructing mental models, dynamic…

  11. Dynamic Processes of Conceptual Change: Analysis of Constructing Mental Models of Chemical Equilibrium.

    ERIC Educational Resources Information Center

    Chiu, Mei-Hung; Chou, Chin-Cheng; Liu, Chia-Ju

    2002-01-01

    Investigates students' mental models of chemical equilibrium using dynamic science assessments. Reports that students at various levels have misconceptions about chemical equilibrium. Involves 10th grade students (n=30) in the study doing a series of hands-on chemical experiments. Focuses on the process of constructing mental models, dynamic…

  12. Natural background levels and threshold values of chemical species in three large-scale groundwater bodies in Northern Italy.

    PubMed

    Molinari, Antonio; Guadagnini, Laura; Marcaccio, Marco; Guadagnini, Alberto

    2012-05-15

    We analyze natural background levels (NBLs) and threshold values (TVs) of spatially distributed chemical species (NH(4), B and As) which may be a potential pressure and concern in three large scale alluvial and fluvio-deltaic aquifers at different depths of the Apennines and Po river plains in Emilia-Romagna, Northern Italy. Our results are based on statistical methodologies designed to separate the natural and anthropogenic contributions in monitored concentrations by modeling the empirical distribution of the detected concentration with a mixture of probability density functions. Available chemical observations are taken over a 20 years period and are associated with different depths and cover planar investigation scales of the order of hundreds of kilometers. High concentration values detected for NH(4) and B appear to be related to high natural background levels. Due to interaction with the host rock in different geochemical environments we observed that concentration vary in time and space (including in depth) consistently with the hydrogeochemical features and the occurrence of natural attenuation mechanisms in the analyzed reservoirs. Conversely, estimated As NBLs are not consistent with the conceptual model of the hydrogeochemical behavior of the systems analyzed and experimental evidences of As content in aquifer cores. This is due to the inability of these techniques to incorporate the complex dynamics of the processes associated with the specific hydrogeochemical setting. Statistical analyses performed upon aggregating the concentration data according to different time observation windows allow identifying temporal dynamics of NBLs and TVs of target compounds within the observation time frame. Our results highlight the benefit of a dynamic monitoring process and analysis of well demarcated groundwater bodies to update the associated NBLs as a function of the temporal dependence of natural processes occurring in the subsurface. Monitoring protocols could

  13. Chemical Environment at Waste Package Surfaces in a High-Level Radioactive Waste Repository

    SciTech Connect

    Carroll, S; Alai, M; Craig, L; Gdowski, G; Hailey, P; Nguyen, Q A; Rard, J; Staggs, K; Sutton, M; Wolery, T

    2005-05-26

    below-boiling period is characterized predominately by NaCl based brines with minor amounts of K, NO{sub 3}, Ca, Mg, F, and Br at less than 70% relative humidity. These brines are identified as sulfate and bicarbonate brines by the chemical divide theory. Nitrate to chloride ratios are strongly tied to relative humidity and halite solubility. Once the relative humidity is low enough to produce brines saturated with respect to halite, then NO{sub 3}:Cl increases to levels and may inhibit corrosion. In addition to the more abundant NaCl-based brines some measured pore waters will evaporate towards acid NaCl-CaCl{sub 2} brines. Acid volatility also occurs with this brine type indicating that chemical transformations may be important in thin films. In contrast to the above-boiling period, comparison of our experimental data with calculated data suggest that current YMP geochemical models adequately predict in-drift chemistry in the below-boiling period.

  14. Method of chemical analysis for oil shale wastes

    SciTech Connect

    Wallace, J.R.; Alden, L.; Bonomo, F.S.; Nichols, J.; Sexton, E.

    1984-06-01

    Several methods of chemical analysis are described for oil shale wastewaters and retort gases. These methods are designed to support the field testing of various pollution control systems. As such, emphasis has been placed on methods which are rapid and sufficiently rugged to perform well under field conditions. Ion chromatograph has been developed as a technique for the minor non-carbonate inorganic anions in retort water, including SO4, NO3, S2O3, SCN(-1), and total S. The method recommended for sulfide is a potiometric titration with Pb(II). The freezing point depression was used to determine the total solute content in retort waters, a test which can be considered analogous to the standard residue test. Three methods are described for the determination of total ammoniacal nitrogen in retort wastewaters: (1) a modified ion selective electrode technique, (2) an optical absorption technique, and (3) an ion chromatographic technique. Total sulfur in retort gas is determined by combusting the gas in a continuously flowing system, whereupon the resulting sulfur dioxide is determined by SO2 monitor. Individual sulfur species in retort gas including H2S, COS, SO2, and CH3CH2SH are determined by gas chromatography with flame photometric detection. Quality control, pH, conductivity, total inorganic carbon, and total organic carbon measurements are discussed briefly.

  15. Incomplete oxidation of ethylenediaminetetraacetic acid in chemical oxygen demand analysis.

    PubMed

    Anderson, James E; Mueller, Sherry A; Kim, Byung R

    2007-09-01

    Ethylenediaminetetraacetic acid (EDTA) was found to incompletely oxidize in chemical oxygen demand (COD) analysis, leading to incorrect COD values for water samples containing relatively large amounts of EDTA. The degree of oxidation depended on the oxidant used, its concentration, and the length of digestion. The COD concentrations measured using COD vials with a potassium dichromate concentration of 0.10 N (after dilution by sample and sulfuric acid) were near theoretical oxygen demand values. However, COD measured with dichromate concentrations of 0.010 N and 0.0022 N were 30 to 40% lower than theoretical oxygen demand values. Similarly, lower COD values were observed with manganic sulfate as oxidant at 0.011 N. Extended digestion yielded somewhat higher COD values, suggesting incomplete and slower oxidation of EDTA, as a result of lower oxidant concentrations. For wastewater in which EDTA is a large fraction of COD, accurate COD measurement may not be achieved with methods using dichromate concentrations less than 0.1 N.

  16. Quality assurance of X-ray spectrometry for chemical analysis

    NASA Astrophysics Data System (ADS)

    Barreiros, M. A.; Pinheiro, T.; Araújo, M. F.; Costa, M. M.; Palha, M.; da Silva, R. C.

    2001-11-01

    Three different techniques, energy dispersive X-ray fluorescence, total reflection X-ray fluorescence and particle induced X-ray emission were used to initiate an evaluation program on quality assurance (QA) procedures applied to X-ray spectrometry for chemical analysis. The use of standard methodologies to assure the statistical control of measurement data is the main objective of this work. Certified Reference Materials were used and up to 15 certified elements were analyzed to carry out the QA procedures. For the internal quality control, z-scores were calculated and control charts were produced. The plotted elemental data illustrate statistically controlled methodologies for the majority of the determinations. Even the cases where the control charts exhibit values out of control limits, the z-scores are below 3 in absolute value, indicating satisfactory results. Concerning external quality control the statistical methods applied showed that the results obtained for the three techniques are comparable, although some significant differences occur, mainly due to sample preparation. Therefore, the techniques are traceable to certified reference materials and the data gathered so far, enable to initiate a database for QA procedures.

  17. Consensus Diversity Plots: a global diversity analysis of chemical libraries.

    PubMed

    González-Medina, Mariana; Prieto-Martínez, Fernando D; Owen, John R; Medina-Franco, José L

    2016-01-01

    Measuring the structural diversity of compound databases is relevant in drug discovery and many other areas of chemistry. Since molecular diversity depends on molecular representation, comprehensive chemoinformatic analysis of the diversity of libraries uses multiple criteria. For instance, the diversity of the molecular libraries is typically evaluated employing molecular scaffolds, structural fingerprints, and physicochemical properties. However, the assessment with each criterion is analyzed independently and it is not straightforward to provide an evaluation of the "global diversity". Herein the Consensus Diversity Plot (CDP) is proposed as a novel method to represent in low dimensions the diversity of chemical libraries considering simultaneously multiple molecular representations. We illustrate the application of CDPs to classify eight compound data sets and two subsets with different sizes and compositions using molecular scaffolds, structural fingerprints, and physicochemical properties. CDPs are general data mining tools that represent in two-dimensions the global diversity of compound data sets using multiple metrics. These plots can be constructed using single or combined measures of diversity. An online version of the CDPs is freely available at: https://consensusdiversityplots-difacquim-unam.shinyapps.io/RscriptsCDPlots/.Graphical AbstractConsensus Diversity Plot is a novel data mining tool that represents in two-dimensions the global diversity of compound data sets using multiple metrics.

  18. Chemical composition analysis of rose water samples from Iran.

    PubMed

    Moein, Mahmoodreza; Zarshenas, Mohammad M; Delnavaz, Shiva

    2014-10-01

    Rosa damascena Mill. (Rosaceae) is an important ornamental and medicinal plant and a source of fragrance. Its hydrosol is known in Iran as golab (rose water) and has applications in religious ceremonies, food, and pharmaceuticals. Hydrosol is traditionally and industrially produced by distillation. The increase in market demand has led to production of inferior products for hydrosol that contain synthetic essences or essential oils of other plants, or that have been diluted with water. Inferior product often may be distinguished via its color changes and weak odor. However, details need to be determined by chemical analysis. The current study evaluated the composition and quality of 10 rose water samples purchased from local markets in Shiraz, capital of Fars province in Iran. The essential oils of the samples were extracted and analyzed using gas chromatography-mass spectrometry. RESULTS revealed that phenethyl alcohol, geraniol, and β-citronellol were the main constituents of most samples. In total, 22 constituents were detected and identified in the samples. Identification was determined for 60.97-96.07% of the essential oil components. It was concluded that Pelargonium and Dianthus essential oils and synthetic essences had been added to some samples. Dibutyl phthalate was also detected in most samples. This substance, which commonly exists as polyethylene terephthalate, may have been released into the samples from their containers.

  19. Nonradiological chemical pathway analysis and identification of chemicals of concern for environmental monitoring at the Hanford Site

    SciTech Connect

    Blanton, M.L.; Cooper, A.T.; Castleton, K.J.

    1995-11-01

    Pacific Northwest`s Surface Environmental Surveillance Project (SESP) is an ongoing effort tot design, review, and conducted monitoring on and off the Hanford site. Chemicals of concern that were selected are listed. Using modeled exposure pathways, the offsite cancer incidence and hazard quotient were calculated and a retrospective pathway analysis performed to estimate what onsite concentrations would be required in the soil for each chemical of concern and other detected chemicals that would be required to obtain an estimated offsite human-health risk of 1.0E-06 cancer incidence or 1.0 hazard quotient. This analysis indicates that current nonradiological chemical contamination occurring on the site does not pose a significant offsite human-health risk; the highest cancer incidence to the offsite maximally exposed individual was from arsenic (1.76E-10); the highest hazard quotient was chromium(VI) (1.48E-04). The most sensitive pathways of exposure were surfacewater and aquatic food consumption. Combined total offsite excess cancer incidence was 2.09E-10 and estimated hazard quotient was 2.40E-04. Of the 17 identified chemicals of concern, the SESP does not currently (routinely) monitor arsenic, benzo(a)pyrene, bis(2- ethylhexyl)phthalate (BEHP), and chrysene. Only 3 of the chemicals of concern (arsenic, BEHP, chloroform) could actually occur in onsite soil at concern high enough to cause a 1.0E-06 excess cancer incidence or a 1.0 hazard index for a given offsite exposure pathway. During the retrospective analysis, 20 other chemicals were also evaluated; only vinyl chloride and thallium could reach targeted offsite risk values.

  20. Thermodynamic analysis of alternate energy carriers, hydrogen and chemical heat pipes

    NASA Technical Reports Server (NTRS)

    Cox, K. E.; Carty, R. H.; Conger, W. L.; Soliman, M. A.; Funk, J. E.

    1976-01-01

    Hydrogen and chemical heat pipes were proposed as methods of transporting energy from a primary energy source (nuclear, solar) to the user. In the chemical heat pipe system, primary energy is transformed into the energy of a reversible chemical reaction; the chemical species are then transmitted or stored until the energy is required. Analysis of thermochemical hydrogen schemes and chemical heat pipe systems on a second law efficiency or available work basis show that hydrogen is superior especially if the end use of the chemical heat pipe is electrical power.

  1. The Influences Of Grain Sizes And Chemical Weathering Level On Extractability Of Elements From Sedimentary Rock

    NASA Astrophysics Data System (ADS)

    Ogawa, Y.; Yamasaki, S.; Tsuchiya, N.

    2008-02-01

    The extractability of elements (Cu, Rb, Sr, La and Pb) from sedimentary rock (black slate) was investigated for establishing reliable extraction method. At first, the influence of the grain sizes on the extractability was examined by using non-weathered sample. Cu, Sr, La and Pb were abundantly extracted from roughly crushed black slate, whereas Rb extraction from powdered one was more effective. Especially, the dissolutions of heavy metals from well-ground slate were drastically lowered maybe due to re-adsorption artifacts. The extraction experiments using the black slate with different weathering levels were also performed for the purpose of investigations of chemical weathering on the dissolution behavior of above elements. The extracted solutions were successively filtered through 0.45 μm, 0.20 μm and 100 kDa. The almost of all elements were extracted from non-weathered as truly dissolved species. On the other hand, the elements extracted from weathered slates were almost completely removed by the ultrafiltration except some of alkali and alkali earth elements, indicating no existence of truly dissolved species. They were adsorbates on Al and Fe-bearing colloidal particles or their components.

  2. [Carbon disulfide exposure level of workers in a chemical fiber industry].

    PubMed

    Li, Kui-rong; Cui, Shou-ming; Wu, Hui; Guo, Li-min; Ma, Jun-ying; Gu, Gui-zhen; Yu, Shan-fa

    2012-06-01

    To investigate the exposure levels of carbon disulfide (CS(2)) for a chemical fiber industry. The concentration of CS(2) was monitored in representative workshops and types of work, and the datas of that over the years were collected. The short-term exposure concentration of CS(2) about 80% of the type of work was less than or equal to 10 mg/m(3), which of more than 90% was less than or equal to 20 mg/m(3). The time weighted average concentration of CS(2) about 70% of the type of work was less than or equal to 5 mg/m(3), which of more than 90% was less than or equal to 10 mg/m(3). The short-term exposure concentration of CS(2) which was more than 15 mg/m(3) or the time weighted average concentration of CS(2) which was more than 30 mg/m(3) was only for little type of work. The concentration of CS(2) for the most type of work was lower, but there were still a number of types of work exposuring the higher concentration, which exceed the national occupational exposure limits.

  3. Chemical Speciation of Americium, Curium and Selected Tetravalent Actinides in High Level Waste

    SciTech Connect

    Felmy, Andrew R.

    2004-06-01

    Large volumes of high-level waste (HLW) currently stored in tanks at DOE sites contain both sludges and supernatants. The sludges are composed of insoluble precipitates of actinides, radioactive fission products, and nonradioactive components. The supernatants are alkaline carbonate solutions, which can contain soluble actinides, fission products, metal ions, and high concentrations of major electrolytes including sodium hydroxide, nitrate, nitrite, phosphate, carbonate, aluminate, sulfate, and organic complexants. The organic complexants include several compounds that can form strong aqueous complexes with actinide species and fission products including ethylenediaminetetraacetic acid (EDTA), N-(2-hydroxyethyl)ethylenediaminetriacetic acid (HEDTA), nitrilotriacetic acid (NTA), iminodiacetic acid (IDA), citrate, glycolate, gluconate, and degradation products, formate and oxalate. The goal of this project is to determine the effects of hydrolysis, carbonate complexation, and metal ion displacement on trivalent and selected tetravalent actinide speciation in the presence of organic chelates present in tank waste and to use these data to develop accurate predictive thermodynamic models for use in chemical engineering applications at Hanford and other DOE sites.

  4. In situ Analysis of Organic Compounds on Mars using Chemical Derivatization and Gas Chromatography Mass Spectrometry

    NASA Technical Reports Server (NTRS)

    Glavin, D. P.; Buch, A.; Cabane, M.; Coll, P.; Navarro-Gonzalez, R.; Mahaffy, P. R.

    2005-01-01

    One of the core science objectives of NASA's 2009 Mars Science Laboratory (MSL) mission is to determine the past or present habitability of Mars. The search for key organic compounds relevant to terrestrial life will be an important part of that assessment. We have developed a protocol for the analysis of amino acids and carboxylic acids in Mars analogue materials using gas chromatography mass spectrometry (GCMS). As shown, a variety of carboxylic acids were readily identified in soil collected from the Atacama Desert in Chile at part-per-billion levels by GCMS after extraction and chemical derivatization using the reagent N,N-tert.-butyl (dimethylsilyl) trifluoroacetamide (MTBSTFA). Several derivatized amino acids including glycine and alanine were also detected by GCMS in the Atacama soil at lower concentrations (chromatogram not shown). Lacking derivatization capability, the Viking pyrolysis GCMS instruments could not have detected amino acids and carboxylic acids, since these non-volatile compounds require chemical transformation into volatile species that are stable in a GC column. We are currently optimizing the chemical extraction and derivatization technique for in situ GCMS analysis on Mars. Laboratory results of analyses of Atacama Desert samples and other Mars analogue materials using this protocol will be presented.

  5. ReactionPredictor: prediction of complex chemical reactions at the mechanistic level using machine learning.

    PubMed

    Kayala, Matthew A; Baldi, Pierre

    2012-10-22

    Proposing reasonable mechanisms and predicting the course of chemical reactions is important to the practice of organic chemistry. Approaches to reaction prediction have historically used obfuscating representations and manually encoded patterns or rules. Here we present ReactionPredictor, a machine learning approach to reaction prediction that models elementary, mechanistic reactions as interactions between approximate molecular orbitals (MOs). A training data set of productive reactions known to occur at reasonable rates and yields and verified by inclusion in the literature or textbooks is derived from an existing rule-based system and expanded upon with manual curation from graduate level textbooks. Using this training data set of complex polar, hypervalent, radical, and pericyclic reactions, a two-stage machine learning prediction framework is trained and validated. In the first stage, filtering models trained at the level of individual MOs are used to reduce the space of possible reactions to consider. In the second stage, ranking models over the filtered space of possible reactions are used to order the reactions such that the productive reactions are the top ranked. The resulting model, ReactionPredictor, perfectly ranks polar reactions 78.1% of the time and recovers all productive reactions 95.7% of the time when allowing for small numbers of errors. Pericyclic and radical reactions are perfectly ranked 85.8% and 77.0% of the time, respectively, rising to >93% recovery for both reaction types with a small number of allowed errors. Decisions about which of the polar, pericyclic, or radical reaction type ranking models to use can be made with >99% accuracy. Finally, for multistep reaction pathways, we implement the first mechanistic pathway predictor using constrained tree-search to discover a set of reasonable mechanistic steps from given reactants to given products. Webserver implementations of both the single step and pathway versions of Reaction

  6. Power Analysis in Two-Level Unbalanced Designs

    ERIC Educational Resources Information Center

    Konstantopoulos, Spyros

    2010-01-01

    Previous work on statistical power has discussed mainly single-level designs or 2-level balanced designs with random effects. Although balanced experiments are common, in practice balance cannot always be achieved. Work on class size is one example of unbalanced designs. This study provides methods for power analysis in 2-level unbalanced designs…

  7. Power Analysis in Two-Level Unbalanced Designs

    ERIC Educational Resources Information Center

    Konstantopoulos, Spyros

    2010-01-01

    Previous work on statistical power has discussed mainly single-level designs or 2-level balanced designs with random effects. Although balanced experiments are common, in practice balance cannot always be achieved. Work on class size is one example of unbalanced designs. This study provides methods for power analysis in 2-level unbalanced designs…

  8. Polycyclic Aromatic Aerosol Components: Chemical Analysis and Reactivity

    NASA Astrophysics Data System (ADS)

    Schauer, C.; Niessner, R.; Pöschl, U.

    Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous environmental pollutants in the atmosphere and originate primarily from incomplete combustion of organic matter and fossil fuels. Their main sources are anthropogenic (e.g. vehicle emissions, domes- tic heating or tobacco smoke), and PAHs consisting of more than four fused aromatic rings reside mostly on combustion aerosol particles, where they can react with atmo- spheric trace gases like O3, NOx or OH radicals leading to a wide variety of partially oxidized and nitrated derivatives. Such chemical transformations can strongly affect the activity of the aerosol particles as condensation nuclei, their atmospheric residence times, and consequently their direct and indirect climatic effects. Moreover some poly- cyclic aromatic compounds (PACs = PAHs + derivatives) are known to have a high carcinogenic, mutagenic and allergenic potential, and are thus of major importance in air pollution control. Furthermore PACs can be used as well defined soot model sub- stances, since the basic structure of soot can be regarded as an agglomerate of highly polymerized PAC-layers. For the chemical analysis of polycyclic aromatic aerosol components a new analyti- cal method based on LC-APCI-MS has been developed, and a data base comprising PAHs, Oxy-PAHs and Nitro-PAHs has been established. Together with a GC-HRMS method it will be applied to identify and quantify PAHs and Nitro-PAHs in atmo- spheric aerosol samples, diesel exhaust particle samples and model soot samples from laboratory reaction kinetics and product studies. As reported before, the adsorption and surface reaction rate of ozone on soot and PAH-like particle surfaces is reduced by competitive adsorption of water vapor at low relative humidity (< 25 %). Recent results at higher relative humidities (ca. 50 %), however, indicate re-enhanced gas phase ozone loss, which may be due to absorbtion of ozone into an aqueous surface layer. The interaction of ozone and nitrogen

  9. Analysis of the Chemical Representations in Secondary Lebanese Chemistry Textbooks

    ERIC Educational Resources Information Center

    Shehab, Saadeddine Salim; BouJaoude, Saouma

    2017-01-01

    This study focused on the requirements that chemical representations should meet in textbooks in order to enhance conceptual understanding. Specifically, the purpose of this study was to evaluate the chemical representations that are present in 7 secondary Lebanese chemistry textbooks. To achieve the latter purpose, an instrument adapted from…

  10. Inorganic chemical analysis of environmental materials—A lecture series

    USGS Publications Warehouse

    Crock, J.G.; Lamothe, P.J.

    2011-01-01

    At the request of the faculty of the Colorado School of Mines, Golden, Colorado, the authors prepared and presented a lecture series to the students of a graduate level advanced instrumental analysis class. The slides and text presented in this report are a compilation and condensation of this series of lectures. The purpose of this report is to present the slides and notes and to emphasize the thought processes that should be used by a scientist submitting samples for analyses in order to procure analytical data to answer a research question. First and foremost, the analytical data generated can be no better than the samples submitted. The questions to be answered must first be well defined and the appropriate samples collected from the population that will answer the question. The proper methods of analysis, including proper sample preparation and digestion techniques, must then be applied. Care must be taken to achieve the required limits of detection of the critical analytes to yield detectable analyte concentration (above "action" levels) for the majority of the study's samples and to address what portion of those analytes answer the research question-total or partial concentrations. To guarantee a robust analytical result that answers the research question(s), a well-defined quality assurance and quality control (QA/QC) plan must be employed. This QA/QC plan must include the collection and analysis of field and laboratory blanks, sample duplicates, and matrix-matched standard reference materials (SRMs). The proper SRMs may include in-house materials and/or a selection of widely available commercial materials. A discussion of the preparation and applicability of in-house reference materials is also presented. Only when all these analytical issues are sufficiently addressed can the research questions be answered with known certainty.

  11. Chemical composition and microstructure of uroliths associated with the feeding of high-level cottonseed meal diet to sheep.

    PubMed

    Pan, Xiao-Liang; Wen, Zheng-Shun; Zou, Xiao-Ting; Zhou, En-Ku; Kou, Huan-Qi; Xu, Zi-Rong; Zhang, Wen-Ju

    2011-12-01

    The chemical composition and microstructure of five urolith samples (4 bladder stones and one kidney stone) associated with the feeding of high level of cottonseed meal (CSM) diet to Chinese merino fine wool sheep (Junken breed, Xinjiang) were examined by optical microscope, X-ray diffraction, X-ray energy dispersive spectrometry (EDS), scanning electron microscopy (SEM), and infrared spectroscopy analysis. The bladder stone samples appeared yellow or white, small powder and loose mass, and as finely granular under the optical microscope. However, the kidney stone samples from a experimental sheep were found as small brown mass, higher hardness, and as a cracklike structure. Oxygen, phosphorus, potassium and magnesium were found as four major elements in these uroliths by X-ray energy dispersive spectrometry (EDS). Potassium magnesium phosphate (MgKPO(4)) and potassium magnesium phosphate hexahydrate (MgKPO(4)·6H(2)O) were major components in the bladder stones, while less magnesium ammonium phosphate hexahydrate (MgNH(4)PO(4)·6H(2)O) examined by X-ray diffraction and infrared spectroscopy analysis. However, the newly found prismatic crystals, which were rich in magnesium and pyrophosphate, were identified as magnesium pyrophosphate (Mg(2)P(2)O(7)) in the kidney stone. The bladder stone samples appeared irregular mass and balls, cracked under SEM with low magnification, while appeared cracked, irregular layer-like, honeycomb-like or tiny balls under high magnification. The kidney stone samples were observed as cone, irregular block or layered crystal structures.

  12. Fostering Multirepresentational Levels of Chemical Concepts: A Framework to Develop Educational Software

    ERIC Educational Resources Information Center

    Marson, Guilherme A.; Torres, Bayardo B.

    2011-01-01

    This work presents a convenient framework for developing interactive chemical education software to facilitate the integration of macroscopic, microscopic, and symbolic dimensions of chemical concepts--specifically, via the development of software for gel permeation chromatography. The instructional role of the software was evaluated in a study…

  13. Fostering Multirepresentational Levels of Chemical Concepts: A Framework to Develop Educational Software

    ERIC Educational Resources Information Center

    Marson, Guilherme A.; Torres, Bayardo B.

    2011-01-01

    This work presents a convenient framework for developing interactive chemical education software to facilitate the integration of macroscopic, microscopic, and symbolic dimensions of chemical concepts--specifically, via the development of software for gel permeation chromatography. The instructional role of the software was evaluated in a study…

  14. Meta-Analysis of the Chemical and Non-Chemical Stressors Affecting Childhood Obesity?

    EPA Science Inventory

    Background: Worldwide, approximately 42 million children under the age of 5 years are considered overweight or obese. While much research has focused on individual behaviors impacting obesity, little research has emphasized the complex interactions of numerous chemical and non-ch...

  15. Meta-Analysis of the Chemical and Non-Chemical Stressors Affecting Childhood Obesity?

    EPA Science Inventory

    Background: Worldwide, approximately 42 million children under the age of 5 years are considered overweight or obese. While much research has focused on individual behaviors impacting obesity, little research has emphasized the complex interactions of numerous chemical and non-ch...

  16. Spectral analysis of four meteors. [chemical compositions and spectral emissions

    NASA Technical Reports Server (NTRS)

    Harvey, G. A.

    1973-01-01

    Four meteor spectra are analyzed for chemical composition and radiative processes. The chemical compositions of the Taurid, Geminid, and Perseid meteors were found to be similar to that of a typical stony meteorite. The chemical composition of the sporadic meteor was found to be similar to that of a nickel iron meteorite. The radiation from optical meteors was found to be similar to that of a low temperature gas, except that strong, anomalous ionic radiation is superposed on the neutral radiation in bright, fast meteors.

  17. Spectroscopic and quantum chemical analysis of Isonicotinic acid methyl ester

    NASA Astrophysics Data System (ADS)

    Shoba, D.; Periandy, S.; Govindarajan, M.; Gayathri, P.

    2015-02-01

    In this present study, an organic compound Isonicotinic acid methyl ester (INAME) was structurally characterized by FTIR, FT-Raman, and NMR and UV spectroscopy. The optimized geometrical parameters and energies of all different and possible conformers of INAME are obtained from Density Functional Theory (DFT) by B3LYP/6-311++G(d,p) method. There are three conformers (SI, SII-1, and SII-2) for this molecule (ground state). The most stable conformer of INAME is SI conformer. The molecular geometry and vibrational frequencies of INAME in the ground state have been calculated by using HF and density functional method (B3LYP) 6-311++G (d,p) basis set. Detailed vibrational spectral analysis has been carried out and assignments of the observed fundamental bands have been proposed on the basis of peak positions and relative intensities. The computed vibrational frequencies were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. A study on the electronic properties, such as HOMO and LUMO energies were performed by time independent DFT approach. Besides, molecular electrostatic potential (MEP) and thermodynamic properties were performed. The electric dipole moment (μ) and first hyper polarizability (β) values of the investigated molecule were computed using ab initio quantum mechanical calculations. The calculated results show that the INAME molecule may have microscopic nonlinear optical (NLO) behavior with non zero values. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by gauge independent atomic orbital (GIAO) method.

  18. XPS chemical analysis of tholins: the oxygen contamination

    NASA Astrophysics Data System (ADS)

    Carrasco, N.; Jomard, F.; Vigneron, J.; Cernogora, G.

    2013-12-01

    In Titan's atmosphere, solid organic aerosols are initiated in the upper atmosphere by the photo-dissociation and photo-ionization of N2 and CH4. In order to simulate this complex chemistry several experimental setups have been built, among them plasma experiments. The aerosol analogues produced in such plasma discharges contain oxygen, as a few percents of the elemental composition, despite the absence of oxygen source in the reactive medium [1]. The present study aims at studying the origin of such systematic oxygen incorporation in tholins. A low pressure (0.9mbar) RF CCP discharge is used described in [2]. Gas mixtures of N2 and CH4 (from 1 to 10% of CH4) are injected continuously. The plasma discharge leads to the production of analogues of Titan's atmospheric aerosols: both as grains in the volume [1] and as thin films on the surface of the reactor [3]. SiO2 substrates of 1cm diameter and 1mm thickness are placed on the grounded electrode of the discharge. Organic films are deposited during 2 hours in order to have films thickness less than 1μm. After the two hours, samples are recovered at ambient air for ex-situ analysis. Two complementary analyses are performed to analyse the thin film chemical composition: XPS and SIMS, in order to probe both the surface and depth profile. References [1] Sciamma-O'brien E., Carrasco N., Szopa C., Buch A., Cernogora G. Icarus 209, 2 (2010) 704-714 [2] Alcouffe G., Cavarroc M., Cernogora G., Ouni F., Jolly A., Boufendi L., Szopa C. Plasma Sources Science and Technology 19, 1 (2010) 015008 (11pp) [3] Mahjoub A., Carrasco N., Dahoo P.-R., Gautier T., Szopa C., Cernogora G. Icarus 221, 2 (2012) 670-677.

  19. The effect of chlorination of estrogenic chemicals on the level of serum vitellogenin of Japanese medaka (Oryzias latipes).

    PubMed

    Tabata, A; Miyamoto, N; Ohnishi, Y; Itoh, M; Yamada, T; Kamei, T; Magara, Y

    2003-01-01

    Mature male medaka were continually exposed to four chemicals, p-n-nonylphenol (p-n-NP), nonylphenol (p-NP), bisphenol-A (BPA) and 17beta-estradiol (E2) to evaluate their estrogenic activities in the laboratory. In order to understand the effect of the chlorination that is applied widely in water and wastewater treatment, the above chemicals were chlorinated and then exposed to mature male medaka. Furthermore, in the case of vitellogenin, a is a female specific protein induced by the exposure to test waters containing the above chemicals after 5 weeks, medaka was returned to uncontaminated tap water to determine whether male medaka have a self recovery function from the effect of estrogenic chemicals. Much greater vitellogenin compared to the background levels were induced in the male medaka by separate exposure to 100 microg/L of p-NP, 1,000 microg/L of BPA and 0.05 microg/L of E2. The levels of vitellogenin increased with increasing exposure periods. The relative potencies of these chemicals descended in the order of E2>p-NP>BPA. Vitellogenin levels inducible by these chemicals were drastically reduced as a result of the chlorination for 24 hours. However, a moderate increase in hepatocyte somatic index (HSI) meant the hepatic fatness was observed as a result of chlorination. It is not clear at this stage whether or not the formation of chlorination byproducts is responsible for this moderate increase in HSI. The vitellogenin concentration of male medaka exposed to chemicals for 5 weeks decreased gradually after return to the uncontaminated water. However, the vitellogenin concentration did not return to the initial normal levels even after 5 weeks. A clear relationship between the serum vitellogenin concentration and the hepatic vitellogenin concentration was also found. Since quantitative analytical procedures for hepatic vitellogenin are easier than those of the serum vitellogenin, measuring the estrogenic effect using the measurement of vitellogenin in liver

  20. CERENA: ChEmical REaction Network Analyzer--A Toolbox for the Simulation and Analysis of Stochastic Chemical Kinetics.

    PubMed

    Kazeroonian, Atefeh; Fröhlich, Fabian; Raue, Andreas; Theis, Fabian J; Hasenauer, Jan

    2016-01-01

    Gene expression, signal transduction and many other cellular processes are subject to stochastic fluctuations. The analysis of these stochastic chemical kinetics is important for understanding cell-to-cell variability and its functional implications, but it is also challenging. A multitude of exact and approximate descriptions of stochastic chemical kinetics have been developed, however, tools to automatically generate the descriptions and compare their accuracy and computational efficiency are missing. In this manuscript we introduced CERENA, a toolbox for the analysis of stochastic chemical kinetics using Approximations of the Chemical Master Equation solution statistics. CERENA implements stochastic simulation algorithms and the finite state projection for microscopic descriptions of processes, the system size expansion and moment equations for meso- and macroscopic descriptions, as well as the novel conditional moment equations for a hybrid description. This unique collection of descriptions in a single toolbox facilitates the selection of appropriate modeling approaches. Unlike other software packages, the implementation of CERENA is completely general and allows, e.g., for time-dependent propensities and non-mass action kinetics. By providing SBML import, symbolic model generation and simulation using MEX-files, CERENA is user-friendly and computationally efficient. The availability of forward and adjoint sensitivity analyses allows for further studies such as parameter estimation and uncertainty analysis. The MATLAB code implementing CERENA is freely available from http://cerenadevelopers.github.io/CERENA/.

  1. RMP Guidance for Chemical Distributors - Chapter 4: Offsite Consequence Analysis

    EPA Pesticide Factsheets

    How to perform the OCA for regulated substances, informing the government and the public about potential consequences of an accidental chemical release at your facility. Includes calculations for worst-case scenario, alternative scenarios, and endpoints.

  2. SIMULATION MODELS FOR ENVIRONMENTAL MULTIMEDIA ANALYSIS OF TOXIC CHEMICALS

    EPA Science Inventory

    Multimedia understanding of pollutant behavior in the environment is of particular concern for chemicals that are toxic and are subject to accumulation in the environmental media (air, soil, water, vegetation) where biota and human exposure is significant. Multimedia simulation ...

  3. A Chemical Plant Safety and Hazard Analysis Course.

    ERIC Educational Resources Information Center

    Gupta, J. P.

    1989-01-01

    Describes a course for teaching chemical engineering students about safety and hazards. Summarizes the course content including topics for term papers and disciplines related to this course. Lists 18 references. (YP)

  4. SIMULATION MODELS FOR ENVIRONMENTAL MULTIMEDIA ANALYSIS OF TOXIC CHEMICALS

    EPA Science Inventory

    Multimedia understanding of pollutant behavior in the environment is of particular concern for chemicals that are toxic and are subject to accumulation in the environmental media (air, soil, water, vegetation) where biota and human exposure is significant. Multimedia simulation ...

  5. Network structural analysis using directed graph for chemical reaction analysis in weakly-ionized plasmas

    NASA Astrophysics Data System (ADS)

    Nobuto, Kyosuke; Mizui, Yasutaka; Miyagi, Shigeyuki; Sakai, Osamu; Murakami, Tomoyuki

    2016-09-01

    We visualize complicated chemical reaction systems in weakly-ionized plasmas by analysing network structure for chemical processes, and calculate some indexes by assuming interspecies relationships to be a network to clarify them. With the current social evolution, the mean size of general data which we can use in computers grows huge, and significance of the data analysis increases. The methods of the network analysis which we focus on in this study do not depend on a specific analysis target, but the field where it has been already applied is still limited. In this study, we analyse chemical reaction systems in plasmas for configuring the network structure. We visualize them by expressing a reaction system in a specific plasma by a directed graph and examine the indexes and the relations with the characteristic of the species in the reaction system. For example, in the methane plasma network, the centrality index reveals importance of CH3 in an influential position of species in the reaction. In addition, silane and atmospheric pressure plasmas can be also visualized in reaction networks, suggesting other characteristics in the centrality indexes.

  6. Chemical evolution of leaked high-level liquid wastes in Hanford soils

    SciTech Connect

    NYMAN,MAY D.; KRUMHANSL,JAMES L.; ZHANG,PENGCHU; ANDERSON,HOWARD L.; NENOFF,TINA M.

    2000-05-19

    A number of Hanford tanks have leaked high level radioactive wastes (HLW) into the surrounding unconsolidated sediments. The disequilibrium between atmospheric C0{sub 2} or silica-rich soils and the highly caustic (pH > 13) fluids is a driving force for numerous reactions. Hazardous dissolved components such as {sup 133}Cs, {sup 79}Se, {sup 99}Tc may be adsorbed or sequestered by alteration phases, or released in the vadose zone for further transport by surface water. Additionally, it is likely that precipitation and alteration reactions will change the soil permeability and consequently the fluid flow path in the sediments. In order to ascertain the location and mobility/immobility of the radionuclides from leaked solutions within the vadose zone, the authors are currently studying the chemical reactions between: (1) tank simulant solutions and Hanford soil fill minerals; and (2) tank simulant solutions and C0{sub 2}. The authors are investigating soil-solution reactions at: (1) elevated temperatures (60--200 C) to simulate reactions which occur immediately adjacent a radiogenically heated tank; and (2) ambient temperature (25 C) to simulate reactions which take place further from the tanks. The authors studies show that reactions at elevated temperature result in dissolution of silicate minerals and precipitation of zeolitic phases. At 25 C, silicate dissolution is not significant except where smectite clays are involved. However, at this temperature CO{sub 2} uptake by the solution results in precipitation of Al(OH){sub 3} (bayerite). In these studies, radionuclide analogues (Cs, Se and Re--for Tc) were partially removed from the test solutions both during high-temperature fluid-soil interactions and during room temperature bayerite precipitation. Altered soils would permanently retain a fraction of the Cs but essentially all of the Se and Re would be released once the plume was past and normal groundwater came in contact with the contaminated soil. Bayerite

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

    Treesearch

    Nicole Labbe; David Harper; Timothy Rials; Thomas Elder

    2006-01-01

    In this work, the effect of temperature on charcoal structure and chemical composition is investigated for four tree species. Wood charcoal carbonized at various temperatures is analyzed by mid infrared spectroscopy coupled with multivariate analysis and by thermogravimetric analysis to characterize the chemical composition during the carbonization process. The...

  8. Atomistic-level non-equilibrium model for chemically reactive systems based on steepest-entropy-ascent quantum thermodynamics

    NASA Astrophysics Data System (ADS)

    Li, Guanchen; Al-Abbasi, Omar; von Spakovsky, Michael R.

    2014-10-01

    This paper outlines an atomistic-level framework for modeling the non-equilibrium behavior of chemically reactive systems. The framework called steepest- entropy-ascent quantum thermodynamics (SEA-QT) is based on the paradigm of intrinsic quantum thermodynamic (IQT), which is a theory that unifies quantum mechanics and thermodynamics into a single discipline with wide applications to the study of non-equilibrium phenomena at the atomistic level. SEA-QT is a novel approach for describing the state of chemically reactive systems as well as the kinetic and dynamic features of the reaction process without any assumptions of near-equilibrium states or weak-interactions with a reservoir or bath. Entropy generation is the basis of the dissipation which takes place internal to the system and is, thus, the driving force of the chemical reaction(s). The SEA-QT non-equilibrium model is able to provide detailed information during the reaction process, providing a picture of the changes occurring in key thermodynamic properties (e.g., the instantaneous species concentrations, entropy and entropy generation, reaction coordinate, chemical affinities, reaction rate, etc). As an illustration, the SEA-QT framework is applied to an atomistic-level chemically reactive system governed by the reaction mechanism F + H2 leftrightarrow FH + H.

  9. Subcellular chemical and morphological analysis by stimulated Raman scattering microscopy and image analysis techniques

    PubMed Central

    D’Arco, Annalisa; Brancati, Nadia; Ferrara, Maria Antonietta; Indolfi, Maurizio; Frucci, Maria; Sirleto, Luigi

    2016-01-01

    The visualization of heterogeneous morphology, segmentation and quantification of image features is a crucial point for nonlinear optics microscopy applications, spanning from imaging of living cells or tissues to biomedical diagnostic. In this paper, a methodology combining stimulated Raman scattering microscopy and image analysis technique is presented. The basic idea is to join the potential of vibrational contrast of stimulated Raman scattering and the strength of imaging analysis technique in order to delineate subcellular morphology with chemical specificity. Validation tests on label free imaging of polystyrene-beads and of adipocyte cells are reported and discussed. PMID:27231626

  10. The interplay between interface structure, energy level alignment and chemical bonding strength at organic-metal interfaces.

    PubMed

    Willenbockel, M; Lüftner, D; Stadtmüller, B; Koller, G; Kumpf, C; Soubatch, S; Puschnig, P; Ramsey, M G; Tautz, F S

    2015-01-21

    What do energy level alignments at metal-organic interfaces reveal about the metal-molecule bonding strength? Is it permissible to take vertical adsorption heights as indicators of bonding strengths? In this paper we analyse 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) on the three canonical low index Ag surfaces to provide exemplary answers to these questions. Specifically, we employ angular resolved photoemission spectroscopy for a systematic study of the energy level alignments of the two uppermost frontier states in ordered monolayer phases of PTCDA. Data are analysed using the orbital tomography approach. This allows the unambiguous identification of the orbital character of these states, and also the discrimination between inequivalent species. Combining this experimental information with DFT calculations and the generic Newns-Anderson chemisorption model, we analyse the alignments of highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) with respect to the vacuum levels of bare and molecule-covered surfaces. This reveals clear differences between the two frontier states. In particular, on all surfaces the LUMO is subject to considerable bond stabilization through the interaction between the molecular π-electron system and the metal, as a consequence of which it also becomes occupied. Moreover, we observe a larger bond stabilization for the more open surfaces. Most importantly, our analysis shows that both the orbital binding energies of the LUMO and the overall adsorption heights of the molecule are linked to the strength of the chemical interaction between the molecular π-electron system and the metal, in the sense that stronger bonding leads to shorter adsorption heights and larger orbital binding energies.

  11. NASA GES DISC Level 2 Aerosol Analysis and Visualization Services

    NASA Technical Reports Server (NTRS)

    Wei, Jennifer; Petrenko, Maksym; Ichoku, Charles; Yang, Wenli; Johnson, James; Zhao, Peisheng; Kempler, Steve

    2015-01-01

    Overview of NASA GES DISC Level 2 aerosol analysis and visualization services: DQViz (Data Quality Visualization)MAPSS (Multi-sensor Aerosol Products Sampling System), and MAPSS_Explorer (Multi-sensor Aerosol Products Sampling System Explorer).

  12. Levels of Analysis in Systems Theories of Personality.

    ERIC Educational Resources Information Center

    Lester, David

    1986-01-01

    Systems theories of personality often describe subsystems (such as conscious and unconscious) and subsubsystems (such as ego, id, and superego). This paper classifies the major systems theories of personality in terms of the number of levels in their analysis. (Author)

  13. Organism and population-level ecological models for chemical risk assessment

    EPA Science Inventory

    Ecological risk assessment typically focuses on animal populations as endpoints for regulatory ecotoxicology. Scientists at USEPA are developing models for animal populations exposed to a wide range of chemicals from pesticides to emerging contaminants. Modeled taxa include aquat...

  14. Organism and population-level ecological models for chemical risk assessment

    EPA Science Inventory

    Ecological risk assessment typically focuses on animal populations as endpoints for regulatory ecotoxicology. Scientists at USEPA are developing models for animal populations exposed to a wide range of chemicals from pesticides to emerging contaminants. Modeled taxa include aquat...

  15. Procurement Fraud: A Knowledge-Level Analysis of Contracting Personnel

    DTIC Science & Technology

    2014-12-01

    NAVAL POSTGRADUATE SCHOOL MONTEREY, CALIFORNIA MBA PROFESSIONAL REPORT PROCUREMENT FRAUD : A KNOWLEDGE-LEVEL ANALYSIS OF...TYPE AND DATES COVERED December 20 14 MBA Professional Repo1t 4. TITLE AND SUBTITLE 5. FUNDING NUMBERS PROCUREMENT FRAUD : A KNOWLEDGE-LEVEL ANALYSIS...recent fiscal constraints, the potential for fraud is a growing concern, and the ability to detect fraud , waste, and abuse is considered to be an

  16. Analytical pyrolysis vs. classical wet chemical analysis to assess the decay of archaeological waterlogged wood.

    PubMed

    Lucejko, Jeannette J; Zborowska, Magdalena; Modugno, Francesca; Colombini, Maria P; Prądzyński, Włodzimierz

    2012-10-01

    The macromolecular complexity of wood limits the possibility of obtaining complete chemical information on its alteration in archaeological objects. This paper compares the results obtained in the characterisation of the components of archaeological wood by a classical wet chemical method and by an instrumental method based on pyrolysis in presence of hexamethyldisilazane coupled with gas chromatography/mass spectrometry, Py(HMDS)-GC/MS. We compare the results obtained with the two methods quantitatively. This enables us to evaluate the efficiency of Py(HMDS)-GC/MS in assessing the chemical composition and the state of conservation of degraded wood. The material analysed consisted of reference sound wood and waterlogged wood from the Żółte historical site, located on a small island on Lake Zarańskie in Poland. The samples are from the remains of settlements dating to a period between the 9th and the 12th centuries AD. The results obtained by Py(HMDS)-GC/MS analysis are consistent in the determination of the level of degradation of archaeological wood with the results obtained using traditional techniques. The pyrolysis method is faster, reproducible, and reveals not only the amount but also the quality of the wood constituents, needing a much smaller sample. Copyright © 2012 Elsevier B.V. All rights reserved.

  17. Evaluating multimedia chemical persistence: Classification and regression tree analysis

    SciTech Connect

    Bennett, D.H.; McKone, T.E.; Kastenberg, W.E.

    2000-04-01

    For the thousands of chemicals continuously released into the environment, it is desirable to make prospective assessments of those likely to be persistent. Widely distributed persistent chemicals are impossible to remove from the environment and remediation by natural processes may take decades, which is problematic if adverse health or ecological effects are discovered after prolonged release into the environment. A tiered approach using a classification scheme and a multimedia model for determining persistence is presented. Using specific criteria for persistence, a classification tree is developed to classify a chemical as persistent or nonpersistent based on the chemical properties. In this approach, the classification is derived from the results of a standardized unit world multimedia model. Thus, the classifications are more robust for multimedia pollutants than classifications using a single medium half-life. The method can be readily implemented and provides insight without requiring extensive and often unavailable data. This method can be used to classify chemicals when only a few properties are known and can be used to direct further data collection. Case studies are presented to demonstrate the advantages of the approach.

  18. Analysis of Chemical Bioactivity through In Vitro Profiling ...

    EPA Pesticide Factsheets

    Safety assessment of drugs and environmental chemicals relies extensively on animal testing. However, the quantity of chemicals needing assessment and challenges of species extrapolation drive the development of alternative approaches. The EPA’s ToxCast and the multiagency Tox21 programs address this through use of an extensive in vitro screening program to generate data on a large library of important environmental chemicals. These in vitro assays encompass both cell-free, biochemical assays targeting proteins that may be potential molecular initiating events and cellular assays that provide coverage of critical signaling pathways and toxicity phenotypes. Effects on model organisms such as the developing zebrafish, are also part of the testing strategy. A variety of computational approaches are used to analyze the resulting complex data sets to gain insight in to inherent biological activity of chemicals and possible mechanisms of toxicity. Several case studies including identification of modulators of estrogen receptor and aromatic hydrocarbon receptor pathways with effects in primary human cell systems will be described. In addition, existing in vivo data from a subset of the chemicals was used to anchor predictive models using in vitro data for a number of adverse endpoints including reproductive and developmental toxicities. The strengths and weaknesses of this approach will be described. This work does not necessarily reflect official Agency policy. Pres

  19. Cheminformatics Analysis of EPA ToxCast Chemical Libraries ...

    EPA Pesticide Factsheets

    An important goal of toxicology research is the development of robust methods that use in vitro and chemical structure information to predict in vivo toxicity endpoints. The US EPA ToxCast program is addressing this goal using ~600 in vitro assays to create bioactivity profiles on a set of 320 compounds, mostly pesticide actives, that have well characterized in vivo toxicity. These 320 compounds (EPA-320 set evaluated in Phase I of ToxCast) are a subset of a much larger set of ~10,000 candidates that are of interest to the EPA (called here EPA-10K). Predictive models of in vivo toxicity are being constructed from the in vitro assay data on the EPA-320 chemical set. These models require validation on additional chemicals prior to wide acceptance, and this will be carried out by evaluating compounds from EPA-10K in Phase II of ToxCast. We have used cheminformatics approaches including clustering, data visualization, and QSAR to develop models for EPA-320 that could help prioritizing EPA-10K validation chemicals. Both chemical descriptors, as well as calculated physicochemical properties have been used. Compounds from EPA-10K are prioritized based on their similarity to EPA-320 using different similarity metrics, with similarity thresholds defining the domain of applicability for the predictive models built for EPA-320 set. In addition, prioritized lists of compounds of increasing dissimilarity from the EPA-320 have been produced, to test the ability of the EPA-320

  20. Evaluating Chemical Persistence in a Multimedia Environment: ACART Analysis

    SciTech Connect

    Bennett, D.H.; McKone, T.E.; Kastenberg, W.E.

    1999-02-01

    For the thousands of chemicals continuously released into the environment, it is desirable to make prospective assessments of those likely to be persistent. Persistent chemicals are difficult to remove if adverse health or ecological effects are later discovered. A tiered approach using a classification scheme and a multimedia model for determining persistence is presented. Using specific criteria for persistence, a classification tree is developed to classify a chemical as ''persistent'' or ''non-persistent'' based on the chemical properties. In this approach, the classification is derived from the results of a standardized unit world multimedia model. Thus, the classifications are more robust for multimedia pollutants than classifications using a single medium half-life. The method can be readily implemented and provides insight without requiring extensive and often unavailable data. This method can be used to classify chemicals when only a few properties are known and be used to direct further data collection. Case studies are presented to demonstrate the advantages of the approach.

  1. Improved Devices for Collecting Sweat for Chemical Analysis

    NASA Technical Reports Server (NTRS)

    Feedback, Daniel L.; Clarke, Mark S. F.

    2011-01-01

    Improved devices have been proposed for collecting sweat for biochemical analysis - especially for determination of the concentration of Ca2+ ions in sweat as a measure of loss of Ca from bones. Unlike commercially available sweat-collection patches used previously in monitoring osteoporosis and in qualitative screening for some drugs, the proposed devices would not allow evaporation of the volatile chemical components (mostly water) of sweat. Moreover, the proposed devices would be designed to enable determination of the volumes of collected sweat. From these volumes and the quantities of Ca(2+) and/or other analytes as determined by other means summarized below, one could determine the concentrations of the analytes in sweat. A device according to the proposal would be flexible and would be worn like a commercial sweat-collection patch. It would be made of molded polydimethylsiloxane (silicone rubber) or other suitable material having properties that, for the purpose of analyzing sweat, are similar to those of glass. The die for molding the silicone rubber would be fabricated by a combination of lithography and electroplating. The die would reproducibly form, in the silicone rubber, a precisely defined number of capillary channels per unit area, each channel having a precisely defined volume. Optionally, electrodes for measuring the Ca(2+) content of the sweat could be incorporated into the device. The volume of sweat collected in the capillary channels of the device would be determined from (1) the amount of light or radio waves of a given wavelength absorbed by the device and (2) the known geometry of the array of capillary channels. Then, in one of two options, centrifugation would be performed to move the sweat from the capillary tubes to the region containing the electrodes, which would be used to measure the Ca(2+) content by a standard technique. In the other option, centrifugation would be performed to remove the sweat from the device to make the sweat

  2. Improved Devices for Collecting Sweat for Chemical Analysis

    NASA Technical Reports Server (NTRS)

    Feeback, Daniel L.; Clarke, Mark S. F.

    2011-01-01

    Improved devices have been proposed for collecting sweat for biochemical analysis especially for determination of the concentration of Ca2+ ions in sweat as a measure of loss of Ca from bones. Unlike commercially available sweat-collection patches used previously in monitoring osteoporosis and in qualitative screening for some drugs, the proposed devices would not allow evaporation of the volatile chemical components (mostly water) of sweat. Moreover, the proposed devices would be designed to enable determination of the volumes of collected sweat. From these volumes and the quantities of Ca2+ and/or other analytes as determined by other means summarized below, one could determine the concentrations of the analytes in sweat. A device according to the proposal would be flexible and would be worn like a commercial sweat-collection patch. It would be made of molded polydimethylsiloxane (silicone rubber) or other suitable material having properties that, for the purpose of analyzing sweat, are similar to those of glass. The die for molding the silicone rubber would be fabricated by a combination of lithography and electroplating. The die would reproducibly form, in the silicone rubber, a precisely defined number of capillary channels per unit area, each channel having a precisely defined volume. Optionally, electrodes for measuring the Ca2+ content of the sweat could be incorporated into the device. The volume of sweat collected in the capillary channels of the device would be determined from (1) the amount of light or radio waves of a given wavelength absorbed by the device and (2) the known geometry of the array of capillary channels. Then, in one of two options, centrifugation would be performed to move the sweat from the capillary tubes to the region containing the electrodes, which would be used to measure the Ca2+ content by a standard technique. In the other option, centrifugation would be performed to remove the sweat from the device to make the sweat available

  3. Comparative chemical analysis of dew and rain water

    NASA Astrophysics Data System (ADS)

    Lekouch, Imad; Mileta, Marina; Muselli, Marc; Milimouk-Melnytchouk, Irène; Šojat, Višnja; Kabbachi, Belkacem; Beysens, Daniel

    2010-02-01

    Dew and rain water were collected and analyzed during 3 years (2004-2006) in Zadar, Croatia. The goal was to characterize the chemical properties of dew water versus rain water (and the atmosphere in which they form) and to determine the extent to which they can be used as potable water. The corresponding parameters were measured: pH, electrical conductivity (EC), major anions (HCO 3-, Cl -, SO 42-, NO 3-), and major cations (NH 4+, Na +, K +, Ca 2+, Mg 2+). The mean pH and EC values were comparable for both dew and rain water, pH = 6.7 (dew) and pH = 6.35 (rain), EC = 195 µS cm - 1 (dew) and EC = 178 µS cm - 1 (rain). The ratio (SO 42- + NO 3-)/(Ca 2+ + Mg 2+) was lower than 1, indicating the alkaline nature of both dew and rain water. Both dew and rain water exhibited low mineralization. The analysis of the major ions showed that the concentration of cations is high compared to that of anions (presumably because the NO 2-, HCOO - and CH 3COO - ions were not measured), with Ca² +, Na + and Mg 2+ as the main ions. In order to discriminate between the marine and non-marine origin of ions, the sea-salt fraction (SSF) was calculated by taking Na + as a reference. The small SSF value in dew suggests a considerable contribution of non-marine origin for components Ca ²+, K +, SO 42- and NO 3-, except Cl -. In contrast, in rain water, the values of the non sea-salt fraction (NSSF) indicate that only Ca² + and NO 3- are not influenced by sea proximity. The study of the neutralization factor, NF, reveals the descending order of the cations in dew and rain water, NF Ca²+ > NF Mg²+ > NF K+ > NF NH4+. The dew and rain water are in conformity with the World Health Organization directives for potability, except for Mg 2+.

  4. Analysis of forward and inverse problems in chemical dynamics and spectroscopy

    SciTech Connect

    Rabitz, H.

    1993-12-01

    The overall scope of this research concerns the development and application of forward and inverse analysis tools for problems in chemical dynamics and chemical kinetics. The chemical dynamics work is specifically associated with relating features in potential surfaces and resultant dynamical behavior. The analogous inverse research aims to provide stable algorithms for extracting potential surfaces from laboratory data. In the case of chemical kinetics, the focus is on the development of systematic means to reduce the complexity of chemical kinetic models. Recent progress in these directions is summarized below.

  5. Chemical analysis of whole saliva in Sjögren's syndrome.

    PubMed Central

    Nahir, A M; Szargel, R; Scharf, J; Ben-Aryeh, H; Laufer, D; Scharf, Y

    1987-01-01

    In some studies, but not in all, abnormally high concentrations of salivary Na+, K+, and IgA have been found in patients with Sjögren's syndrome (SS). The lack of agreement between various reports might be due to the different ways in which saliva was collected. Some analysed stimulated parotid or whole saliva, whereas others used unstimulated saliva. In this study, therefore, the rate of flow and Na+, K+, and IgA levels in unstimulated and stimulated whole saliva in normals and in rheumatoids with and without SS have been determined. The results confirmed significantly raised levels of Na+, K+, and IgA in unstimulated whole saliva in SS. In response to stimulation there was marked decrease in Na+, K+, and IgA levels, whereas normally, as shown by the other two groups, there is an increase in Na+, no change in K+, and a mild decrease in IgA. As a result, the differences between SS and normals became much less significant (K+, IgA) or were even completely obliterated (Na+). The abnormal response of SS to stimulation may be partially explained by the initially low rate of flow and by the extremely high IgA levels. Thus chemical analysis of unstimulated whole saliva is much more sensitive than analysis of stimulated whole saliva in the detection of salivary gland involvement in SS. PMID:3675006

  6. Dyslexia: An Analysis of Dyslexic Students at the Elementary Level

    ERIC Educational Resources Information Center

    Balido-Dean, Lesley-Anne

    2010-01-01

    "Dyslexia: An Analysis of Dyslexic Students at the Elementary Level" is a study that researches the success rate of dyslexic students at the third, fourth and fifth grade levels on the reading portion of the TAKS test in a school district in south central Texas. In 2007, a school district in south central Texas implemented a dyslexia…

  7. Biomarkers of exposure: Novel methods for the chemical analysis of PCB

    SciTech Connect

    Bush, B.; Fitzgerald, E.F.; Ramarumo, P.M. )

    1993-01-01

    In order to determine the extent of migration of PCB from a Superfund chemical dump site to the inhabitants of the Mohawk Nation at Akwesasne, we have developed an ultrasensitive chemical analysis of milk, blood, and urine. The method, which measures 68 PCB congeners, p, p[prime]-DDE, hexachlorobenzene, and mirex, uses conventional gas chromatography. The data are organized using widely available PC-based software. The sensitivity and simplicity of the method make this apparently daunting task a viable option in epidemiological studies of the cohort; patterns of PCB congeners allow sources of exposure to be identified with statistical discernibility. This is an important consideration at Akwesasne, since the baseline congener pattern in the St. Lawrence Rivers differs from the pattern of effluents emitted by local industries. Our novel analysis of urine has not been previously attempted because of the low proportion of PCB excreted in urine and the consequent difficulty of achieving the required analytical detection limits. The noninvasive nature of urine sampling makes it attractive for wide population surveys, particularly of children. We have developed a method that requires 0.5 L of urine and reduces it to 0.1 ml for GC analysis, yielding a detectability of 0.5 ng/L per congener. Originally, solvent extraction was employed, but recent work using solid-phase filtration membranes (Empore Discs) shows promise in further simplifying the method for adults. We have also developed a method for use in infants, using Teflon-wrapped diapers as a collection device. We will report on recovery efficiency, precision, detection limits, and the avoidance of chemical interference. We will also present preliminary data on PCB levels in milk and urine in 68 women.

  8. Chemical shift and coupling constant analysis of dibenzyloxy disulfides

    NASA Astrophysics Data System (ADS)

    Stoutenburg, Eric G.; Gryn'ova, Ganna; Coote, Michelle L.; Priefer, Ronny

    2015-02-01

    Dialkoxy disulfides have found applications in the realm of organic synthesis as an S2 or alkoxy donor, under thermal and photolytic decompositions conditions, respectively. Spectrally, dibenzyloxy disulfides possess an ABq in the 1H NMR, which can shift by over 1.1 ppm depending on the substituents present on the aromatic ring, as well as the solvent employed. The effect of the said substituents and solvent were analyzed and compared to the center of the ABq, geminal coupling, and the differences in chemical shifts of the individual doublets. Additionally, quantum-chemical calculations demonstrated the intramolecular H-bonding arrangement, found within the dibenzyloxy disulfides.

  9. Photoacoustic physio-chemical analysis and its implementation in deep tissue with a catheter setup

    NASA Astrophysics Data System (ADS)

    Xu, Guan; Meng, Zhou-xian; Lin, Jian-die D.; Cheng, Qian; Wang, Xueding

    2015-03-01

    Photoacoustic (PA) measurements encode the information associated with both physical microstructures and chemical contents in biological tissues. A two-dimensional physio-chemical spectrogram (PCS) can be formulated by combining the power spectra of PA signals acquired at a series of optical wavelengths. The analysis of PCS, or namely PA physio-chemical analysis (PAPCA), enables the quantification of the relative concentrations and the spatial distributions of a variety of chemical components in the tissue. This study validated the feasibility of PAPCA in characterizing liver conditions during the progression of non-alcoholic fatty liver disease. A catheter based setup facilitating measurement in deep tissues was also tested.

  10. Force-activated reactivity switch in a bimolecular chemical reaction at the single molecule level

    NASA Astrophysics Data System (ADS)

    Szoszkiewicz, Robert; Garcia-Manyes, Sergi; Liang, Jian; Kuo, Tzu-Ling; Fernandez, Julio M.

    2009-10-01

    Mechanical force is a distinct and usually less explored way to activate chemical reaction because it can deform the reacting molecules along a well-defined direction of the reaction coordinate. However, the effect of mechanical force on the free- energy surface that governs a chemical reaction is still largely unknown. The combination of protein engineering with single-molecule force-clamp spectroscopy allows us to study the influence of mechanical force on the rate at which a protein disulfide bond is reduced by some reducing agents in a bimolecular substitution reaction (so-called SN2). We found that cleavage of a protein disulfide bond by hydroxide anions exhibits an abrupt reactivity ``switch'' at 500 pN, after which the accelerating effect of force on the rate of an SN2 chemical reaction greatly diminishes. We propose that an abrupt force- induced conformational change of the protein disulfide bond shifts its ground state, drastically changing its reactivity in SN2 chemical reactions. Our experiments directly demonstrate the action of a force-activated switch in the chemical reactivity of a single molecule. References: S. Garcia-Manyes, J. Liang, R. Szoszkiewicz, T-L. Kuo and J. M. Fernandez, Nature Chemistry, 1, 236-242, 2009.

  11. Word Frequency Analysis. MOS: 12B. Skill Levels 1 & 2.

    DTIC Science & Technology

    1981-05-01

    Subtitle) ’ S. TYPE &F REPORT & PERIOD COVERED Word Frequency Analysis Final 1Si: /63 , 6. PERFORMING ORG. REPORT NUMBER Skill Level 7. AUTIiOR(,) 0...Word Frequency Analysis (WFA) reports were reproduced exactly as generated via computer printout. The prime users of this document were fully cognizant...AD-A117 203 ARMY TRAINING DEVELOPMENTS INST FORT MONROE VA F/B 5/9 WORD FREQUENCY ANALYSIS . MOSS 128. SKILL LEVELS 1 a 2.4U) MAY 81 A A LON O

  12. GRABGAM Analysis of Ultra-Low-Level HPGe Gamma Spectra

    SciTech Connect

    Winn, W.G.

    1999-07-28

    The GRABGAM code has been used successfully for ultra-low level HPGe gamma spectrometry analysis since its development in 1985 at Savannah River Technology Center (SRTC). Although numerous gamma analysis codes existed at that time, reviews of institutional and commercial codes indicated that none addressed all features that were desired by SRTC. Furthermore, it was recognized that development of an in-house code would better facilitate future evolution of the code to address SRTC needs based on experience with low-level spectra. GRABGAM derives its name from Gamma Ray Analysis BASIC Generated At MCA/PC.

  13. Analysis of 13Cα and 13Cβ chemical shifts of cysteine and cystine residues in proteins: a quantum chemical approach

    PubMed Central

    Martin, Osvaldo A.; Villegas, Myriam E.; Vila, Jorge A.

    2010-01-01

    Cysteines possess a unique property among the 20 naturally occurring amino acids: it can be present in proteins in either the reduced or oxidized form, and can regulate the activity of some proteins. Consequently, to augment our previous treatment of the other types of residues, the 13Cα and 13Cβ chemical shifts of 837 cysteines in disulfide-bonded cystine from a set of seven non-redundant proteins, determined by X-ray crystallography and NMR spectroscopy, were computed at the DFT level of theory. Our results indicate that the errors between observed and computed 13Cα chemical shifts of such oxidized cysteines can be attributed to several effects such as: (a) the quality of the NMR-determined models, as evaluated by the conformational-average (ca) rmsd value; (b) the existence of high B-factor or crystal-packing effects for the X-ray-determined structures; (c) the dynamics of the disulfide bonds in solution; and (d) the differences in the experimental conditions under which the observed 13Cα chemical shifts and the protein models were determined by either X-ray crystallography or NMR-spectroscopy. These quantum-chemical-based calculations indicate the existence of two, almost non-overlapped, basins for the oxidized and reduced –SH 13Cβ, but not for the 13Cα, chemical shifts, in good agreement with the observation of 375 13Cα and 337 13Cβ resonances from 132 proteins by Sharma and Rajarathnam (2000). Overall, our results indicate that explicit consideration of the disulfide bonds is a necessary condition for an accurate prediction of 13Cα and 13Cβ chemical shifts of cysteines in cystines. PMID:20091207

  14. Quantitative analysis of chemical warfare agent degradation products in reaction masses using capillary electrophoresis.

    PubMed

    Nassar, A E; Lucas, S V; Myler, C A; Jones, W R; Campisano, M; Hoffland, L D

    1998-09-01

    Quantitative methods have been developed for the analysis of chemical warfare agent degradation products in reaction masses using capillary electrophoresis (CE). This is the first report of a systematic validation of a CE-based method for the analysis of chemical warfare agent degradation products in agent neutralization matrixes (reaction masses). After neutralization with monoethanolamine/water, the nerve agent GB (isopropyl methylphosphonofluoridate, Sarin) gives isopropyl methylphosphonic acid (IMPA) and O-isopropyl O'-(2-amino)ethyl methylphosphonate (GB-MEA adduct). The nerve agent GD (pinacolyl methylphosphonofluoridate, Soman), [pinacolyl = 2-(3,3-dimethyl)butyl] produces pinacolyl methylphosphonic acid (PMPA) and O-pinacolyl O'-(2-amino)ethyl methylphosphonate (GD-MEA adduct). The samples were prepared by dilution of the reaction masses with deionized water before analysis by CE/indirect UV detection or CE/conductivity detection. Migration time precision was less than 4.0% RSD for IMPA and 5.0 RSD for PMPA on a day-to-day basis. The detection limit for both IMPA and PMPA is 100 micrograms/L; the quantitation limit for both is 500 micrograms/L. For calibration standards, IMPA and PMPA gave a linear response (R2 = 0.9999) over the range 0.5-100 micrograms/mL. The interday precision RSDs were 1.9, 1.0, and 0.7% for IMPA at 7.5, 37.5 and 75.0 micrograms/mL, respectively. Corresponding values for PMPA (again, RSD) were 2.9, 1.1, and 1.0% at 7.5, 37.5 and 87.5 micrograms/mL, respectively, as before. Analysis accuracy was assessed by spiking actual neutralization samples with IMPA or PMPA. For IMPA, the seven spike levels used ranged from 20 to 220% of the IMPA background level, and the incremental change in the found IMPA level ranged from 86 to 99 % of the true spiking increment (R2 = 0.9987 for the linear regression). For PMPA, the five spike levels ranged from 10 to 150% of the matrix background level, and similarly, the accuracy obtained ranged from 95 to 97

  15. Portfolio Assessment on Chemical Reactor Analysis and Process Design Courses

    ERIC Educational Resources Information Center

    Alha, Katariina

    2004-01-01

    Assessment determines what students regard as important: if a teacher wants to change students' learning, he/she should change the methods of assessment. This article describes the use of portfolio assessment on five courses dealing with chemical reactor and process design during the years 1999-2001. Although the use of portfolio was a new…

  16. Sampling of vehicle emissions for chemical analysis and biological testing.

    PubMed Central

    Schuetzle, D

    1983-01-01

    Representative dilution tube sampling techniques for particulate and gas phase vehicle emissions are described using Teflon filter media and XAD-2 resin. More than 90% of the total gas (C8-C18) and particulate direct acting Ames assay mutagenicity (TA 98) was found in the particulate phase. The gas and particulate phase material was fractionated by HPLC into nonpolar, moderately polar and highly polar chemical fractions. The moderately polar chemical fraction of the particulates contained more than 50% of the direct acting Ames assay mutagenicity for the total extract. The concentration of oxygenated polynuclear aromatic hydrocarbons (oxy-PAH) and nitrated PAH (nitro-PAH) identified in the moderately polar particulate fractions are given. Nitro-PAH account for most of the direct-acting (TA 98) Ames assay mutagenicity in these moderately polar fractions. Reactions and kinetic expressions for chemical conversion of PAH are presented. Chemical conversion of PAH to nitro-PAH during dilution tube sampling of particulates on Teflon filters and gases on XAD-2 resin is a minor problem (representing 10-20%, on the average, of the 1-nitropyrene found in extracts) at short (46 min) sampling times, at low sampling temperatures (42 degrees C), and in diluted exhaust containing 3 ppm NO2. Particulate emissions collected from dilution tubes on filter media appear to be representative of what is emitted in the environment as based upon a comparison of highway and laboratory studies. PMID:6186484

  17. ASTP chemical and microbiological analysis of potable water

    NASA Technical Reports Server (NTRS)

    Sauer, R. L.; Leslie, S. A.

    1976-01-01

    The Apollo-Soyuz Test Project procedures for potable water system servicing and the results of preflight and postflight chemical and microbiological analyses of the water are discussed. Tables show results of the analyses. The effectiveness of the water system is evaluated.

  18. Portfolio Assessment on Chemical Reactor Analysis and Process Design Courses

    ERIC Educational Resources Information Center

    Alha, Katariina

    2004-01-01

    Assessment determines what students regard as important: if a teacher wants to change students' learning, he/she should change the methods of assessment. This article describes the use of portfolio assessment on five courses dealing with chemical reactor and process design during the years 1999-2001. Although the use of portfolio was a new…

  19. Analysis of chemical coal cleaning processes. Final report

    SciTech Connect

    Not Available

    1980-06-01

    Six chemical coal cleaning processes were examined. Conceptual designs and costs were prepared for these processes and coal preparation facilities, including physical cleaning and size reduction. Transportation of fine coal in agglomerated and unagglomerated forms was also discussed. Chemical cleaning processes were: Pittsburgh Energy Technology Center, Ledgemont, Ames Laboratory, Jet Propulsion Laboratory (two versions), and Guth Process (KVB). Three of the chemical cleaning processes are similar in concept: PETC, Ledgemont, and Ames. Each of these is based on the reaction of sulfur with pressurized oxygen, with the controlling factor being the partial pressure of oxygen in the reactor. All of the processes appear technically feasible. Economic feasibility is less certain. The recovery of process chemicals is vital to the JPL and Guth processes. All of the processes consume significant amounts of energy in the form of electric power and coal. Energy recovery and increased efficiency are potential areas for study in future more detailed designs. The Guth process (formally designed KVB) appears to be the simplest of the systems evaluated. All of the processes require future engineering to better determine methods for scaling laboratory designs/results to commercial-scale operations. A major area for future engineering is to resolve problems related to handling, feeding, and flow control of the fine and often hot coal.

  20. An Analysis of the Algebraic Method for Balancing Chemical Reactions.

    ERIC Educational Resources Information Center

    Olson, John A.

    1997-01-01

    Analyzes the algebraic method for balancing chemical reactions. Introduces a third general condition that involves a balance between the total amount of oxidation and reduction. Requires the specification of oxidation states for all elements throughout the reaction. Describes the general conditions, the mathematical treatment, redox reactions, and…

  1. Research Update: Spatially resolved mapping of electronic structure on atomic level by multivariate statistical analysis

    DOE PAGES

    Belianinov, Alex; Panchapakesan, G.; Lin, Wenzhi; ...

    2014-12-02

    Atomic level spatial variability of electronic structure in Fe-based superconductor FeTe0.55Se0.45 (Tc = 15 K) is explored using current-imaging tunneling-spectroscopy. Multivariate statistical analysis of the data differentiates regions of dissimilar electronic behavior that can be identified with the segregation of chalcogen atoms, as well as boundaries between terminations and near neighbor interactions. Subsequent clustering analysis allows identification of the spatial localization of these dissimilar regions. Similar statistical analysis of modeled calculated density of states of chemically inhomogeneous FeTe1 x Sex structures further confirms that the two types of chalcogens, i.e., Te and Se, can be identified by their electronic signaturemore » and differentiated by their local chemical environment. This approach allows detailed chemical discrimination of the scanning tunneling microscopy data including separation of atomic identities, proximity, and local configuration effects and can be universally applicable to chemically and electronically inhomogeneous surfaces.« less

  2. Research Update: Spatially resolved mapping of electronic structure on atomic level by multivariate statistical analysis

    SciTech Connect

    Belianinov, Alex Ganesh, Panchapakesan; Lin, Wenzhi; Jesse, Stephen; Pan, Minghu; Kalinin, Sergei V.; Sales, Brian C.; Sefat, Athena S.

    2014-12-01

    Atomic level spatial variability of electronic structure in Fe-based superconductor FeTe{sub 0.55}Se{sub 0.45} (T{sub c} = 15 K) is explored using current-imaging tunneling-spectroscopy. Multivariate statistical analysis of the data differentiates regions of dissimilar electronic behavior that can be identified with the segregation of chalcogen atoms, as well as boundaries between terminations and near neighbor interactions. Subsequent clustering analysis allows identification of the spatial localization of these dissimilar regions. Similar statistical analysis of modeled calculated density of states of chemically inhomogeneous FeTe{sub 1−x}Se{sub x} structures further confirms that the two types of chalcogens, i.e., Te and Se, can be identified by their electronic signature and differentiated by their local chemical environment. This approach allows detailed chemical discrimination of the scanning tunneling microscopy data including separation of atomic identities, proximity, and local configuration effects and can be universally applicable to chemically and electronically inhomogeneous surfaces.

  3. Substitution for hazardous chemicals on an international level--the approach of the European project "SUBSPORT".

    PubMed

    Lissner, Lothar; Romano, Dolores

    2011-01-01

    The systematic description and promotion of substitution options and processes is an underdeveloped and often missing element in chemical management and chemical policy discussions. This article describes major barriers and drivers for substitution, and concludes that more specific information can be an essential instrument to overcome those barriers. It also explains the development and features of a large information tool under development called SUBSPORT, an abbreviation for Substitution Support Portal. SUBSPORT is a three-year European project which aims at providing authorities, industry, and stakeholders with information on alternatives for the effective substitution of hazardous chemicals. It will help companies meet the substitution requirements expressed in national, European Union, and international legislation. SUBSPORT will make information available in four languages.

  4. Dermal permeation data and models for the prioritization and screening-level exposure assessment of organic chemicals.

    PubMed

    Brown, Trevor N; Armitage, James M; Egeghy, Peter; Kircanski, Ida; Arnot, Jon A

    2016-09-01

    High-throughput screening (HTS) models are being developed and applied to prioritize chemicals for more comprehensive exposure and risk assessment. Dermal pathways are possible exposure routes to humans for thousands of chemicals found in personal care products and the indoor environment. HTS exposure models rely on skin permeability coefficient (KP; cm/h) models for exposure predictions. An initial database of approximately 1000 entries for empirically-based KP data was compiled from the literature and a subset of 480 data points for 245 organic chemicals derived from testing with human skin only and using only water as a vehicle was selected. The selected dataset includes chemicals with log octanol-water partition coefficients (KOW) ranging from -6.8 to 7.6 (median=1.8; 95% of the data range from -2.5 to 4.6) and molecular weight (MW) ranging from 18 to 765g/mol (median=180); only 3% >500g/mol. Approximately 53% of the chemicals in the database have functional groups which are ionizable in the pH range of 6 to 7.4, with 31% being appreciably ionized. The compiled log KP values ranged from -5.8 to 0.1cm/h (median=-2.6). The selected subset of the KP data was then used to evaluate eight representative KP models that can be readily applied for HTS assessments, i.e., parameterized with KOW and MW. The analysis indicates that a version of the SKINPERM model performs the best against the selected dataset. Comparisons of representative KP models against model input parameter property ranges (sensitivity analysis) and against chemical datasets requiring human health assessment were conducted to identify regions of chemical properties that should be tested to address uncertainty in KP models and HTS exposure assessments.

  5. Substantial equivalence analysis in fruits from three Theobroma species through chemical composition and protein profiling.

    PubMed

    Pérez-Mora, Walter; Jorrin-Novo, Jesús V; Melgarejo, Luz Marina

    2018-02-01

    Substantial equivalence studies were performed in three Theobroma spp., cacao, bicolor and grandiflorum through chemical composition analysis and protein profiling of fruit (pulp juice and seeds). Principal component analysis of sugar, organic acid, and phenol content in pulp juice revealed equivalence among the three species, with differences in some of the compounds that may result in different organoleptic properties. Proteins were extracted from seeds and pulp juice, resolved by two dimensional electrophoresis and major spots subjected to mass spectrometry analysis and identification. The protein profile, as revealed by principal component analysis, was variable among the three species in both seed and pulp, with qualitative and quantitative differences in some of protein species. The functional grouping of the identified proteins correlated with the biological role of each organ. Some of the identified proteins are of interest, being minimally discussed, including vicilin, a protease inhibitor, and a flavonol synthase/flavanone 3-hydroxylase. Theobroma grandiflorum and Theobroma bicolor are endemic Amazonian plants that are poorly traded at the local level. As close relatives of Theobroma cacao, they may provide a good alternative for human consumption and industrial purposes. In this regard, we performed equivalence studies by conducting a comparative biochemical and proteomics analysis of the fruit, pulp juice and seeds of these three species. The results indicated equivalent chemical compositions and variable protein profiles with some differences in the content of the specific compounds or protein species that may result in variable organoleptic properties between the species and can be exploited for traceability purposes. Copyright © 2017 Elsevier Ltd. All rights reserved.

  6. Exploring sources of biogenic secondary organic aerosol compounds using chemical analysis and the FLEXPART model

    NASA Astrophysics Data System (ADS)

    Martinsson, Johan; Monteil, Guillaume; Sporre, Moa K.; Kaldal Hansen, Anne Maria; Kristensson, Adam; Eriksson Stenström, Kristina; Swietlicki, Erik; Glasius, Marianne

    2017-09-01

    Molecular tracers in secondary organic aerosols (SOAs) can provide information on origin of SOA, as well as regional scale processes involved in their formation. In this study 9 carboxylic acids, 11 organosulfates (OSs) and 2 nitrooxy organosulfates (NOSs) were determined in daily aerosol particle filter samples from Vavihill measurement station in southern Sweden during June and July 2012. Several of the observed compounds are photo-oxidation products from biogenic volatile organic compounds (BVOCs). Highest average mass concentrations were observed for carboxylic acids derived from fatty acids and monoterpenes (12. 3 ± 15. 6 and 13. 8 ± 11. 6 ng m-3, respectively). The FLEXPART model was used to link nine specific surface types to single measured compounds. It was found that the surface category sea and ocean was dominating the air mass exposure (56 %) but contributed to low mass concentration of observed chemical compounds. A principal component (PC) analysis identified four components, where the one with highest explanatory power (49 %) displayed clear impact of coniferous forest on measured mass concentration of a majority of the compounds. The three remaining PCs were more difficult to interpret, although azelaic, suberic, and pimelic acid were closely related to each other but not to any clear surface category. Hence, future studies should aim to deduce the biogenic sources and surface category of these compounds. This study bridges micro-level chemical speciation to air mass surface exposure at the macro level.

  7. Cardiotoxic changes of colchicine intoxication in rats: electrocardiographic, histopathological and blood chemical analysis.

    PubMed

    Tochinai, Ryota; Suzuki, Katsuya; Nagata, Yuriko; Ando, Minoru; Hata, Chie; Komatsu, Kayoko; Suzuki, Tomo; Uchida, Kazumi; Kado, Shoichi; Kaneko, Kimiyuki; Kuwahara, Masayoshi

    2014-10-01

    The microtubule inhibitor colchicine is cardiotoxic and is suggested to impair impulse formation and conduction. However, little is known about the electrocardiographic (ECG) changes induced by colchicine in experimental animals and the detailed pathogenesis of its cardiotoxicity. Therefore, we analyzed cardiotoxicity in colchicine-treated rats using electrocardiographic, histopathological and blood-chemistry approaches. A telemetry device for transmitting ECG data was implanted into male Crl:CD(SD) rats, and ECG tracings were obtained. At 6 weeks of age, 1.25 mg/kg colchicine was injected intravenously once daily for 2 consecutive days, and ECG waveforms and heart rate variability were analyzed. Furthermore, 1.25 mg/kg colchicine or vehicle was injected for 1 or 2 consecutive days in other rats at 6 weeks of age. One day after the final dosing, heart and blood samples were taken for histopathological and bloodchemical examination. ECG analysis revealed a prolonged RR interval, QRS duration, PR interval and QT interval. Heart rate variability analysis showed an increase in high frequency (HF) components as an index of parasympathetic nervous activity. In blood chemical examinations, colchicine induced high levels of parameters of cardiac injury and low levels and/or variations in Ca, inorganic phosphorus, potassium and chloride. Histopathologically, colchicine-treated rats showed eosinophilic granular degeneration and cytoplasmic vacuolation of ventricular myocardial cells but no remarkable change in the atrioventricular node. Not only blood chemical and histopathological changes but also ECG changes were induced in colchicine-treated rats, which indicated a decrease in myocardium excitability and conductivity, and these changes might be related to increased parasympathetic nervous activity and low blood Ca levels.

  8. Qualitative Analysis of Fourteen White Solids and Two Mixtures Using Household Chemicals

    NASA Astrophysics Data System (ADS)

    Oliver-Hoyo, Maria; Allen, Deedee; Solomon, Sally; Brook, Bryan; Ciraolo, Justine; Daly, Shawn; Jackson, Leia

    2001-11-01

    This is a revised and expanded version of a previously published qualitative analysis scheme for the identification of 11 white solids using materials readily available in drugstores, supermarkets, or variety stores. Phenolphthalein has been eliminated because the FDA banned its use in over-the-counter laxatives; instead, tests for pH are conducted using red cabbage indicator. Once commonly used by diabetics to test urine, copper reduction tablets are no longer widely available and are replaced by a mixture of ingredients. Three white solids and two types of mixtures, commercial antacid tablets and baking powder, have been added to the scheme. All procedures can be done with the simplest of equipment. Amounts of solids are measured volumetrically and heat is supplied by contact with hot tap water. The use of household chemicals reduces waste disposal problems while making the experiment suitable for a laboratory exercise in a distance-learning course. This experiment can be adapted for many levels of instruction. In middle school only the safer tests should be included; honors general chemistry students can be asked to design an analysis scheme for the 14 household chemicals.

  9. Quantum chemical computations, vibrational spectroscopic analysis and antimicrobial studies of 2,3-Pyrazinedicarboxylic acid

    NASA Astrophysics Data System (ADS)

    Beaula, T. Joselin; Packiavathi, A.; Manimaran, D.; Joe, I. Hubert; Rastogi, V. K.; Jothy, V. Bena

    2015-03-01

    Density Functional Theory (DFT) calculations at B3PW91 level with 6-311G (d) basis sets were carried out for 2,3-Pyrazinedicarboxylic acid (PDCA) to analyze in detail the equilibrium geometries and vibrational spectra. Calculations reveal that the optimized geometry closely resembles the experimental XRD data. Vibrational spectra were analyzed on the basis of potential energy distribution (PED) of each vibrational mode, which provides quantitative as well as qualitative interpretation of IR and Raman spectra. Information about size, shape, charge density distribution and site of chemical reactivity of the molecule were obtained by mapping electron density isosurface with the electrostatic potential surface (ESP). Based on optimized ground state geometries, NBO analysis was performed to study donor-acceptor (bond-antibond) interactions. TD-DFT analysis was also performed to calculate energies, oscillator strength of electronic singlet-singlet transitions and the absorption wavelengths. The 13C and 1H nuclear magnetic resonance (NMR) chemical shifts of the molecule in the ground state were calculated by gauge independent atomic orbital (GIAO) method and compared with the experimental values. PDCA was screened for its antimicrobial activity and found to exhibit antifungal and antibacterial effects. Molecular docking was also performed for the different receptors.

  10. High resolution Physio-chemical Tissue Analysis: Towards Non-invasive In Vivo Biopsy

    PubMed Central

    Xu, Guan; Meng, Zhuo-xian; Lin, Jian-die; Deng, Cheri X.; Carson, Paul L.; Fowlkes, J. Brian; Tao, Chao; Liu, Xiaojun; Wang, Xueding

    2016-01-01

    Conventional gold standard histopathologic diagnosis requires information of both high resolution structural and chemical changes in tissue. Providing optical information at ultrasonic resolution, photoacoustic (PA) technique could provide highly sensitive and highly accurate tissue characterization noninvasively in the authentic in vivo environment, offering a replacement for histopathology. A two-dimensional (2D) physio-chemical spectrogram (PCS) combining micrometer to centimeter morphology and chemical composition simultaneously can be generated for each biological sample with PA measurements at multiple optical wavelengths. This spectrogram presents a unique 2D “physio-chemical signature” for any specific type of tissue. Comprehensive analysis of PCS, termed PA physio-chemical analysis (PAPCA), can lead to very rich diagnostic information, including the contents of all relevant molecular and chemical components along with their corresponding histological microfeatures, comparable to those accessible by conventional histology. PAPCA could contribute to the diagnosis of many diseases involving diffusive patterns such as fatty liver. PMID:26842459

  11. High resolution Physio-chemical Tissue Analysis: Towards Non-invasive In Vivo Biopsy

    NASA Astrophysics Data System (ADS)

    Xu, Guan; Meng, Zhuo-Xian; Lin, Jian-Die; Deng, Cheri X.; Carson, Paul L.; Fowlkes, J. Brian; Tao, Chao; Liu, Xiaojun; Wang, Xueding

    2016-02-01

    Conventional gold standard histopathologic diagnosis requires information of both high resolution structural and chemical changes in tissue. Providing optical information at ultrasonic resolution, photoacoustic (PA) technique could provide highly sensitive and highly accurate tissue characterization noninvasively in the authentic in vivo environment, offering a replacement for histopathology. A two-dimensional (2D) physio-chemical spectrogram (PCS) combining micrometer to centimeter morphology and chemical composition simultaneously can be generated for each biological sample with PA measurements at multiple optical wavelengths. This spectrogram presents a unique 2D “physio-chemical signature” for any specific type of tissue. Comprehensive analysis of PCS, termed PA physio-chemical analysis (PAPCA), can lead to very rich diagnostic information, including the contents of all relevant molecular and chemical components along with their corresponding histological microfeatures, comparable to those accessible by conventional histology. PAPCA could contribute to the diagnosis of many diseases involving diffusive patterns such as fatty liver.

  12. The comparison of flow injection analysis and quartz chemical sensors for the determination of hydrazine

    SciTech Connect

    Smith, K.J.

    1992-01-01

    Due to the wide variety of its uses, hydrazine is present in many different work environments. Hydrazine is a suspect human carcinogen and poses a potential health risk if a person is exposed to hydrazine. The levels of hydrazine in the work environment must be monitored to avert potential health risks. Two different methods are investigated as possible monitors for hydrazine in a work environment. The primary goal of this research is to compare a flow injection analysis (FIA) method and a quartz chemical sensor for the determination of hydrazine vapor at sub ppm levels. The first study involves a comparison of FIA methods for direct hydrazine determination in the liquid phase. This study demonstrates the optimum conditions for the types of chemistry being investigated. This information is carried forward to a second study involving a comparison of gas diffusion FIA methods for hydrazine analysis. A third study develops and defines important principles in reverse dual phase gas diffusion FIA. A method for determining carbon dioxide is used to demonstrate these principles. A fourth study applies the information about the chemistry of hydrazine from the second study to the reverse dual phase gas diffusion FIA system developed for carbon dioxide. A fifth study demonstrates the applicability of quartz chemical sensors for hydrazine analysis. This study involves both surface acoustic wave devices (SAWs) and quartz crystal microbalances (QCMs). A summary follows these different studies which compares the success of each method. The criteria of evaluation are reviewed. New developments resulting from this research are presented. A final addendum includes work done on the automation of a method for free chlorine determination.

  13. Laser-induced fluorescence: quantitative analysis of atherosclerotic plaque chemical content in human aorta

    NASA Astrophysics Data System (ADS)

    Dai, Erbin; Wishart, David; Khoury, Samir; Kay, Cyril M.; Jugdutt, Bodh I.; Tulip, John; Lucas, Alexandra

    1996-05-01

    We have been studying laser-induced fluorescence as a technique for identification of selected changes in the chemical composition of atherosclerotic plaque. Formulae for quantification of chemical changes have been developed based upon analysis of fluorescence emission spectra using multiple regression analysis and the principal of least squares. The intima of human aortic necropsy specimens was injected with chemical compounds present in atherosclerotic plaque. Spectra recorded after injection of selected chemical components found in plaque (collagen I, III, IV, elastin and cholesterol) at varying concentrations (0.01 - 1.0 mg) were compared with saline injection. A single fiber system was used for both fluorescence excitation (XeCl excimer laser, 308 nm, 1.5 - 2.0 mJ/ pulse, 5 Hz) and fluorescence emission detection. Average spectra for each chemical have been developed and the wavelengths of peak emission intensity identified. Curve fitting analysis as well as multiple regression analysis were used to develop formulae for assessment of chemical content. Distinctive identifying average curves were established for each chemical. Excellent correlations were identified for collagen I, III, and IV, elastin, and cholesterol (R2 equals 0.92 6- 0.997). Conclusions: (1) Fluorescence spectra of human aortas were significantly altered by collagen I, collagen III, elastin and cholesterol. (2) Fluorescence spectroscopic analysis may allow quantitative assessment of atherosclerotic plaque chemical content in situ.

  14. On-line sample preconcentration with chemical derivatization of bacterial biomarkers by capillary electrophoresis: a dual strategy for integrating sample pretreatment with chemical analysis.

    PubMed

    Ptolemy, Adam S; Le Bihan, Marianne; Britz-McKibbin, Philip

    2005-11-01

    Simple, selective yet sensitive methods to quantify low-abundance bacterial biomarkers derived from complex samples are required in clinical, biological, and environmental applications. In this report, a new strategy to integrate sample pretreatment with chemical analysis is investigated using on-line preconcentration with chemical derivatization by CE and UV detection. Single-step enantioselective analysis of muramic acid (MA) and diaminopimelic acid (DAP) was achieved by CE via sample enrichment by dynamic pH junction with ortho-phthalaldehyde/N-acetyl-L-cysteine labeling directly in-capillary. The optimized method resulted in up to a 100-fold enhancement in concentration sensitivity compared to conventional off-line derivatization procedures. The method was also applied toward the detection of micromolar levels of MA and DAP excreted in the extracellular medium of Escherichia coli bacterial cell cultures. On-line preconcentration with chemical derivatization by CE represents a unique approach for conducting rapid, sensitive, and high-throughput analyses of other classes of amino acid and amino sugar metabolites with reduced sample handling, where the capillary functions simultaneously as a concentrator, microreactor, and chiral selector.

  15. Student Misconceptions in Chemical Equilibrium as Related to Cognitive Level and Achievement.

    ERIC Educational Resources Information Center

    Wheeler, Alan E.; Kass, Heidi

    Reported is an investigation to determine the nature and extent of student misconceptions in chemical equilibrium and to ascertain the degree to which certain misconceptions are related to chemistry achievement and to performance on specific tasks involving cognitive transformations characteristic of the concrete and formal operational stages of…

  16. Do High School Chemistry Examinations Inhibit Deeper Level Understanding of Dynamic Reversible Chemical Reactions?

    ERIC Educational Resources Information Center

    Wheeldon, R.; Atkinson, R.; Dawes, A.; Levinson, R.

    2012-01-01

    Background and purpose: Chemistry examinations can favour the deployment of algorithmic procedures like Le Chatelier's Principle (LCP) rather than reasoning using chemical principles. This study investigated the explanatory resources which high school students use to answer equilibrium problems and whether the marks given for examination answers…

  17. Force-activated reactivity switch in a bimolecular chemical reaction at the single molecule level

    NASA Astrophysics Data System (ADS)

    Szoszkiewicz, Robert; Garcia-Manyes, Sergi; Liang, Jian; Kuo, Tzu-Ling; Fernandez, Julio M.

    2010-03-01

    Mechanical force can deform the reacting molecules along a well-defined direction of the reaction coordinate. However, the effect of mechanical force on the free-energy surface that governs a chemical reaction is still largely unknown. The combination of protein engineering with single-molecule AFM force-clamp spectroscopy allows us to study the influence of mechanical force on the rate at which a protein disulfide bond is reduced by some reducing agents in a bimolecular substitution reaction (so-called SN2). We found that cleavage of a protein disulfide bond by hydroxide anions exhibits an abrupt reactivity ``switch'' at 500 pN, after which the accelerating effect of force on the rate of an SN2 chemical reaction greatly diminishes. We propose that an abrupt force-induced conformational change of the protein disulfide bond shifts its ground state, drastically changing its reactivity in SN2 chemical reactions. Our experiments directly demonstrate the action of a force-activated switch in the chemical reactivity of a single molecule. References: Sergi Garcia-Manyes, Jian Liang, Robert Szoszkiewicz, Tzu-Ling Kuo and Julio M. Fernandez, Nature Chemistry, 1, 236-242, 2009.

  18. Chemical etching and EDAX analysis of beryllium-free nickel-chromium ceramo-metal alloy.

    PubMed

    Atta, O M; Mosleh, I E; Shehata, M T

    1995-10-01

    A chemical etching technique is described for producing etch patterns in beryllium-free nickel chromium ceramo-metal alloy. Disc-shaped samples were chemically etched, evaluated with SEM and analysed by the EDAX technique. Scanning electron micrographs revealed, profound retentive cavities. The EDAX analysis provided a comprehensive interpretation of the etch mechanism. The obtained results show that the developed chemical etching has the potential to produce a highly retentive etched surface with less problematic and less technique sensitive than electrolytic etching.

  19. Surface chemical-bonds analysis of silicon particles from diamond-wire cutting of crystalline silicon

    NASA Astrophysics Data System (ADS)

    Benayad, Anass; Hajjaji, Hamza; Coustier, Fabrice; Benmansour, Malek; Chabli, Amal

    2016-12-01

    The recycling of the Si powder resulting from the kerf loss during silicon ingot cutting into wafers for photovoltaic application shows both significant and achievable economic and environmental benefits. A combined x-ray photoelectron spectroscopy (XPS), attenuated total reflection (ATR)-Fourier transform infrared (FTIR) and micro-Raman spectral analyses were applied to kerf-loss Si powders reclaimed from the diamond wire cutting using different cutting fluids. These spectroscopies performed in suitable configurations for the analysis of particles, yield detailed insights on the surface chemical properties of the powders demonstrating the key role of the cutting fluid nature. A combined XPS core peak, plasmon loss, and valence band study allow assessing a qualitative and quantitative chemical, structural change of the kerf-loss Si powders. The relative contribution of the LO and TO stretching modes to the Si-O-Si absorption band in the ATR-FTIR spectra provide a consistent estimation of the effective oxidation level of the Si powders. The change in the cutting media from deionized water to city water, induces a different silicon oxide layer thickness at the surface of the final kerf-loss Si, depending on the powder reactivity to the media. The surfactant addition induces an enhanced carbon contamination in the form of grafted carbonated species on the surface of the particles. The thickness of the modified surface, depending on the cutting media, was estimated based on a simple model derived from the combined XPS core level and plasmon peak intensities. The effective nature of these carbonated species, sensitive to the water quality, was evidenced based on coupled XPS core peak and valence band study. The present work paves the way to a controlled process to reclaim the kerf-loss Si powder without heavy chemical etching steps.

  20. Chemical analysis of fish bile extracts for monitoring endocrine disrupting chemical exposure in water: Bisphenol A, alkylphenols, and norethindrone.

    PubMed

    Wu, Minghong; Pan, Chenyuan; Yang, Ming; Xu, Bentuo; Lei, Xiangjie; Ma, Jing; Cai, Ling; Chen, Jingsi

    2016-01-01

    The present study determined concentrations of estrogenic bisphenol A (BPA), nonylphenol, octylphenol (4-tert-octylphenol), butylphenol (4-tert-butylphenol), and progestogenic norethindrone by liquid chromatography-tandem mass spectrometry in bile extracts from field fish from the Xin'an River and market fish in Shanghai, China. Compared with the field fish, endocrine disrupting chemical (EDC) concentrations in market fish bile were at relatively high levels with high detectable rates. The average concentrations of BPA, nonylphenol, 4-tert-octylphenol, 4-tert-butylphenol, and norethindrone in field fish bile were 30.1 µg/L, 203 µg/L, 4.69 µg/L, 7.84 µg/L, and 0.514 µg/L, respectively; in market fish bile they were 240 µg/L, 528 µg/L, 76.5 µg/L, 12.8 µg/L, and 5.26 µg/L, respectively; and in the surface water of Xin'an River they were 38.8 ng/L, 7.91 ng/L, 1.98 ng/L, 2.66 ng/L, and 0.116 ng/L, respectively. The average of total estrogenic activity of river water was 3.32 ng/L estradiol equivalents. High bioconcentration factors (BCFs) were discovered for all 5 EDCs (≧998-fold) in field fish bile. Furthermore, the authors analyzed the BCF value of BPA in fish bile after 30-d exposure to environmentally relevant concentrations of BPA in the laboratory, and the analysis revealed that BCF in fish bile (BCF(Fish bile)) changed in an inverse concentration-dependent manner based on the log10-transformed BPA concentration in water. Strikingly, the data from the field study were well fitted within this trend. The data together suggested that analysis of fish bile extracts could be an efficient method for assessing waterborne EDCs exposure for aquatic biota.

  1. A novel inlet system for online chemical analysis of semi-volatile submicron particulate matter

    NASA Astrophysics Data System (ADS)

    Eichler, P.; Müller, M.; D'Anna, B.; Wisthaler, A.

    2015-03-01

    We herein present a novel modular inlet system designed to be coupled to low-pressure gas analyzers for online chemical characterization of semi-volatile submicron particles. The "chemical analysis of aerosol online" (CHARON) inlet consists of a gas-phase denuder for stripping off gas-phase analytes, an aerodynamic lens for particle collimation combined with an inertial sampler for the particle-enriched flow and a thermodesorption unit for particle volatilization prior to chemical analysis. The denuder was measured to remove gas-phase organics with an efficiency > 99.999% and to transmit particles in the 100-750 nm size range with a 75-90% efficiency. The measured average particle enrichment factor in the subsampling flow from the aerodynamic lens was 25.6, which is a factor of 3 lower than the calculated theoretical optimum. We coupled the CHARON inlet to a proton-transfer-reaction time-of-flight mass spectrometer (PTR-ToF-MS) which quantitatively detects most organic analytes and ammonia. The combined CHARON-PTR-ToF-MS setup is thus capable of measuring both the organic and the ammonium fraction in submicron particles in real time. Individual organic compounds can be detected down to levels of 10-20 ng m-3. Two proof-of-principle studies were carried out for demonstrating the analytical power of this new instrumental setup: (i) oxygenated organics and their partitioning between the gas and the particulate phase were observed from the reaction of limonene with ozone and (ii) nicotine was measured in cigarette smoke particles demonstrating that selected organic target compounds can be detected in submicron particles in real time.

  2. Chemical and Microbiological Analysis of Sliced, Precooked, Canned Bacon

    DTIC Science & Technology

    1979-09-01

    350 C and examined after 24 and 48 hours for typical black, shiny convex calories surrounded by a clear zone ( AOAC , 1975)12. Typical colonies were...tested for coagulast production ( AOAC , 1975)12 9 U.S. Department of Health Education and Welfare, Food and Drug Administration. Bacteriological Analytical...samples were held under refrigeration. Chemical tests. Tests for moisture, protein, fat, salt, and ash were made in accordance with AOAC (197 )13

  3. Secure analysis of distributed chemical databases without data integration.

    PubMed

    Karr, Alan F; Feng, Jun; Lin, Xiaodong; Sanil, Ashish P; Young, S Stanley; Reiter, Jerome P

    2005-01-01

    We present a method for performing statistically valid linear regressions on the union of distributed chemical databases that preserves confidentiality of those databases. The method employs secure multi-party computation to share local sufficient statistics necessary to compute least squares estimators of regression coefficients, error variances and other quantities of interest. We illustrate our method with an example containing four companies' rather different databases.

  4. Chemical analysis of charged Li/SO(sub)2 cells

    NASA Technical Reports Server (NTRS)

    Subbarao, S.; Lawson, D.; Frank, H.; Halpert, G.; Barnes, J.; Bis, R.

    1987-01-01

    The initial focus of the program was to confirm that charging can indeed result in explosions and constitute a significant safety problem. Results of this initial effort clearly demonstrated that cells do indeed explode on charge and that charging does indeed constitute a real and severe safety problem. The results of the effort to identify the chemical reactions involved in and responsible for the observed behavior are described.

  5. Nuclear and radiochemical techniques in chemical analysis. Final report

    SciTech Connect

    Finston, H.L.; Williams, E.T.

    1981-06-01

    The areas studied during the period of the contract included determinations of cross sections for nuclear reactions, determination of neutron capture cross sections of radionuclides, application of special activation techniques, and x-ray counting, elucidation of synergic solvent extraction mechanisms and development of new solvent extraction techniques, and the development of a PIXE analytical facility. The thermal neutron capture cross section of /sup 22/Na was determined, and cross sections and energy levels were determined for /sup 20/Ne(n,..cap alpha..)/sup 17/O, /sup 20/Ne(n,P)/sup 20/F, and /sup 40/Ar(n,..cap alpha..)/sup 37/S. Inelastic scattering with 2 to 3 MeV neutrons followed by counting of the metastable states permits analysis of the following elements: In, Sr, Cd, Hg, and Pb. Bromine can be detected in the presence of a 500-fold excess of Na and/or K by thermal neutron activation and x-ray counting, and as little as 0.3 x 10/sup -9/ g of Hg can be detected by this technique. Mediun energy neutrons (10 to 160 MeV) have been used to determine Tl, Pb, and Bi by (n,Xn) and (n,PXn) reactions. The reaction /sup 19/F(P,..cap alpha..)/sup 76/O has been used to determine as little as 50 ..mu..mol of Freon -14. Mechanisms for synergic solvent extractions have been elucidated and a new technique of homogeneous liquid-liquid solvent extraction has been developed in which the neutral complex is rapidly extracted propylene carbonate by raising and lowering the temperature of the system. An external-beam PIXE system has been developed for trace element analyses of a variety of sample types. Various sample preparation techniques have been applied to a diverse range of samples including marine sediment, coral, coal, and blood.

  6. Moderation analysis using a two-level regression model.

    PubMed

    Yuan, Ke-Hai; Cheng, Ying; Maxwell, Scott

    2014-10-01

    Moderation analysis is widely used in social and behavioral research. The most commonly used model for moderation analysis is moderated multiple regression (MMR) in which the explanatory variables of the regression model include product terms, and the model is typically estimated by least squares (LS). This paper argues for a two-level regression model in which the regression coefficients of a criterion variable on predictors are further regressed on moderator variables. An algorithm for estimating the parameters of the two-level model by normal-distribution-based maximum likelihood (NML) is developed. Formulas for the standard errors (SEs) of the parameter estimates are provided and studied. Results indicate that, when heteroscedasticity exists, NML with the two-level model gives more efficient and more accurate parameter estimates than the LS analysis of the MMR model. When error variances are homoscedastic, NML with the two-level model leads to essentially the same results as LS with the MMR model. Most importantly, the two-level regression model permits estimating the percentage of variance of each regression coefficient that is due to moderator variables. When applied to data from General Social Surveys 1991, NML with the two-level model identified a significant moderation effect of race on the regression of job prestige on years of education while LS with the MMR model did not. An R package is also developed and documented to facilitate the application of the two-level model.

  7. Correlated Imaging – A Grand Challenge in Chemical Analysis

    PubMed Central

    Masyuko, Rachel; Lanni, Eric; Sweedler, Jonathan V.; Bohn, Paul W.

    2013-01-01

    Correlated chemical imaging is an emerging strategy for acquisition of images by combining information from multiplexed measurement platforms to track, visualize, and interpret in situ changes in the structure, organization, and activities of interesting chemical systems, frequently spanning multiple decades in space and time. Acquiring and correlating information from complementary imaging experiments has the potential to expose complex chemical behavior in ways that are simply not available from single methods applied in isolation, thereby greatly amplifying the information gathering power of imaging experiments. However, in order to correlate image information across platforms, a number of issues must be addressed. First, signals are obtained from disparate experiments with fundamentally different figures of merit, including pixel size, spatial resolution, dynamic range, and acquisition rates. In addition, images are often acquired on different instruments in different locations, so the sample must be registered spatially so that the same area of the sample landscape is addressed. The signals acquired must be correlated in both spatial and temporal domains, and the resulting information has to be presented in a way that is readily understood. These requirements pose special challenges for image cross-correlation that go well beyond those posed in single technique imaging approaches. The special opportunities and challenges that attend correlated imaging are explored by specific reference to correlated mass spectrometric and Raman imaging, a topic of substantial and growing interest. PMID:23431559

  8. Heat and Chemical Exergy Analysis of Parabolic Trough Collector

    NASA Astrophysics Data System (ADS)

    Öztürk, M.; Üçgül, I.; Özek, N.

    2007-04-01

    Emissions of greenhouse gases and other pollutants, derived from the combustion of fossil fuels for heat and electricity generation, can be significantly reduced or even completely eliminated by substituting fossil fuels with a clean energy source, e.g. solar energy. However, solar radiation reaching the earth is diluted, intermittent, and, unequally distributed. These disadvantages can be overcome by converting solar energy into chemical energy carriers, i.e. solar fuels, such as solar hydrogen and solar methanol, which can be long-termed stored and long-ranged transported. Since the energy conversion efficiency of thermochemical processes is limited by the Carnot efficiency, the use of concentrated solar radiation as the source of high-temperature process heat provides a thermodynamically efficient path for the conversion of solar energy into chemical fuels. In this study, water-gas shift reaction in parabolic trough collector is evaluated with regarding the heat exergy and chemical exergy analyses and the results are given as tables and graphs.

  9. A thermodynamic analysis of alternative approaches to chemical looping combustion

    SciTech Connect

    Chakravarthy, Veerathu K; Daw, C Stuart; Pihl, Josh A

    2011-01-01

    In this article, we review and clarify some of the points made by previous authors regarding chemical looping combustion (CLC). While much of the recent interest in chemical looping combustion has been associated with carbon sequestration, our primary interest here is its potential to increase the thermodynamic efficiency of converting fuel chemical energy into useful work. We expand on several points about the details of CLC that we feel have not previously been sufficiently explored, and suggest alternative (and possibly more practical) approaches that exploit some of the same thermodynamic concepts. We illustrate our key points with {First} and {Second} Law analyses of ideal conceptual processes, which in addition to {CLC} also include isothermal, non-equilibrium, preheated combustion and combustion with thermochemical recuperation. Our results suggest that a significant portion of the potential efficiency benefit of CLC might be achieved without the need to handle and transport large quantities of solid oxygen storage material. Exploitation of this fact may lead to higher efficiency approaches for power generation from hydrocarbon fuels combustion.

  10. Tattoo inks: legislation, pigments, metals and chemical analysis.

    PubMed

    Prior, Gerald

    2015-01-01

    Legal limits for chemical substances require that they are linked to clearly defined analytical methods. Present limits for certain chemicals in tattoo and permanent make-up inks do not mention analytical methods for the detection of metals, polycyclic aromatic hydrocarbons or forbidden colourants. There is, therefore, no established method for the determination of the quantities of these chemicals in tattoo and permanent make-up inks. Failing to provide an appropriate method may lead to unqualified and questionable results which often cause legal disputes that are ultimately resolved by a judge with regard to the method that should have been applied. Analytical methods are tuned to exactly what is to be found and what causes the health problems. They are extremely specific. Irrespective of which is the correct method for detecting metals in tattoo inks, the focus should be on the actual amounts of ink in the skin. CTL® has conducted experiments to determine these amounts and these experiments are crucial for toxicological evaluations and for setting legal limits. When setting legal limits, it is essential to also incorporate factors such as daily consumption, total uptake and frequency of use. A tattoo lasts for several decades; therefore, the limits that have been established for heavy metals used in drinking water or soap are not relevant. Drinking water is consumed on a daily basis and soap is used several times per week, while tattooing only occurs once.

  11. Miniaturised wireless smart tag for optical chemical analysis applications.

    PubMed

    Steinberg, Matthew D; Kassal, Petar; Tkalčec, Biserka; Murković Steinberg, Ivana

    2014-01-01

    A novel miniaturised photometer has been developed as an ultra-portable and mobile analytical chemical instrument. The low-cost photometer presents a paradigm shift in mobile chemical sensor instrumentation because it is built around a contactless smart card format. The photometer tag is based on the radio-frequency identification (RFID) smart card system, which provides short-range wireless data and power transfer between the photometer and a proximal reader, and which allows the reader to also energise the photometer by near field electromagnetic induction. RFID is set to become a key enabling technology of the Internet-of-Things (IoT), hence devices such as the photometer described here will enable numerous mobile, wearable and vanguard chemical sensing applications in the emerging connected world. In the work presented here, we demonstrate the characterisation of a low-power RFID wireless sensor tag with an LED/photodiode-based photometric input. The performance of the wireless photometer has been tested through two different model analytical applications. The first is photometry in solution, where colour intensity as a function of dye concentration was measured. The second is an ion-selective optode system in which potassium ion concentrations were determined by using previously well characterised bulk optode membranes. The analytical performance of the wireless photometer smart tag is clearly demonstrated by these optical absorption-based analytical experiments, with excellent data agreement to a reference laboratory instrument. © 2013 Elsevier B.V. All rights reserved.

  12. Blood and Tissue Silver Levels Following Application of Silver-Based Dressings to Sulfur Mustard Chemical Burns.

    PubMed

    Barillo, David J; Croutch, Claire R; Reid, Frances; Culley, Tara; Sosna, William; Roseman, Julie

    Silver-based dressings are commonly used in burn care. Silver sulfadiazine use is associated with elevated blood, urine, and tissue levels of silver ion. We examined wound and tissue levels of silver ion in a two-species model of sulfur mustard chemical burn injury treated with two different silver-based dressings. Superficial dermal and moderate thickness dermal chemical burns were induced in 16 hairless guinea pigs and in 16 Gottingen minipigs by exposure to sulfur mustard vapor. After debridement, silver-nylon burn dressings or silver-calcium alginate dressings were applied and changed every 7 days until wound healing or a maximum of 60 days post exposure. At autopsy, liver, spleen, and wound samples were harvested. Silver ion was measured using inductively coupled plasma-mass spectrography with a lower level of detection of 0.02 parts per billion. Negligible silver ion levels were found in the liver (mean < 0.003 μg/g of tissue) and spleen (mean < 0.05 μg/g) of all 32 animals. Wound biopsies showed silver ion levels ranging from 0.07 to 19.5 μg/g of tissue. Wound levels were higher in minipigs than in hairless guinea pigs and were higher in animals treated with silver-nylon burn wound dressings than with silver-calcium alginate dressings. Silver ion could be detected in some wounds 40 days after dressings were removed. In a chemical burn model, application of silver-nylon or silver-calcium alginate dressings is associated with elevated wound levels but negligible tissue levels of silver ion.

  13. A Novel PTR-ToF-MS Inlet System for On-line Chemical Analysis of SOA

    NASA Astrophysics Data System (ADS)

    Eichler, Philipp; Müller, Markus; D'Anna, Barbara; Wisthaler, Armin

    2014-05-01

    Secondary organic aerosol (SOA) is formed from biogenic and anthropogenic precursors in the atmosphere. Because of its impact on human health and the environment there is a strong interest in understanding the chemistry of SOA formation and transformation. Its volatility, chemical complexity and reactivity and low ambient concentrations challenge the chemical analysis of SOA. Here we present a novel analytical setup for on-line measurements of SOA under ambient conditions by chemical ionization mass spectrometry. The method overcomes current limitations in the chemical analysis of SOA by combining on-line enrichment of the particle concentration and on-line mass spectrometric detection using soft chemical ionization. On-line sampling allows for highly time-resolved analysis of organic aerosol compounds and avoids potential sampling artifacts from sample pre-collection and pretreatment. The deployment of a soft ionization method minimizes the fragmentation of fragile organic aerosol compounds in the mass spectrometer. A proton-transfer-reaction time-of-flight mass-spectrometer (PTR-ToF-MS) is combined with a three-stage aerosol inlet system consisting of an activated carbon monolith denuder, an aerodynamic lens (ADL) and a thermodesorption unit. The denuder strips off gas-phase organic compounds and the ADL enriches the particle concentration in the sample flow. Ultimately, organic aerosol compounds are volatilized at 120 °C in the thermodesorption unit before being introduced into the PTR-ToF-MS system for chemical analysis. The ADL is designed to increase the particle concentration in the sample flow by a factor of up to 50 for particles in the size range between 50 and 1000 nm. This novel enrichment step enables the real-time in situ analysis of SOA at sub µg/m³-levels by PTR-ToF-MS. This work is funded through the PIMMS ITN, which is supported by the European Commission's 7th Framework Programme under grant agreement number 287382.

  14. Evaluation and comparison of high-level microwave oven disinfection with chemical disinfection of dental gypsum casts.

    PubMed

    Meghashri, K; Kumar, Prasanna; Prasad, D Krishna; Hegde, Rakshit

    2014-06-01

    The aim of this study was to evaluate and compare microwave disinfection with chemical disinfection of dental gypsum casts. A total of 120 casts were prepared from a silicone mold using Type III dental stone. Of the 120 casts, 60 casts were contaminated with 1 ml suspension of Staphylococcus aureus and 60 casts were contaminated with 1 ml suspension of Pseudomonas aeruginosa. Then, the casts were disinfected with microwave irradiation and chemical disinfection using the microwave oven and 0.5% sodium hypochlorite. Bacteriologic procedures were performed; the cfu/ml for each cast was calculated as a weighted mean. The results were analyzed using Kruskal-Wallis test and Mann-Whitney test. The untreated casts showed Brain heart infusion broth counts of 106 log cfu/ml compared to irradiated and chemically disinfected casts, in which 105 log reduction of cfu/ml was seen. These results satisfied the requirements of current infection control guidelines for the dental laboratory. The results obtained for chemical disinfection were in equivalence with microwave disinfection. Within the limitation of this in vitro study, it was found that microwave disinfection of casts for 5 min at 900 W gives high-level disinfection that complies with the current infection control guidelines for the dental laboratory and microwave disinfection method is an effective and validated method as chemical disinfection. How to cite the article: Meghashri K, Kumar P, Prasad DK, Hegde R. Evaluation and comparison of high-level microwave oven disinfection with chemical disinfection of dental gypsum casts. J Int Oral Health 2014;6(3):56-60 .

  15. Evaluation and Comparison of High-Level Microwave Oven Disinfection with Chemical Disinfection of Dental Gypsum Casts

    PubMed Central

    Meghashri, K; Kumar, Prasanna; Prasad, D Krishna; Hegde, Rakshit

    2014-01-01

    Background: The aim of this study was to evaluate and compare microwave disinfection with chemical disinfection of dental gypsum casts. Materials and Methods: A total of 120 casts were prepared from a silicone mold using Type III dental stone. Of the 120 casts, 60 casts were contaminated with 1 ml suspension of Staphylococcus aureus and 60 casts were contaminated with 1 ml suspension of Pseudomonas aeruginosa. Then, the casts were disinfected with microwave irradiation and chemical disinfection using the microwave oven and 0.5% sodium hypochlorite. Bacteriologic procedures were performed; the cfu/ml for each cast was calculated as a weighted mean. The results were analyzed using Kruskal-Wallis test and Mann-Whitney test. Results: The untreated casts showed Brain heart infusion broth counts of 106 log cfu/ml compared to irradiated and chemically disinfected casts, in which 105 log reduction of cfu/ml was seen. These results satisfied the requirements of current infection control guidelines for the dental laboratory. The results obtained for chemical disinfection were in equivalence with microwave disinfection. Conclusions: Within the limitation of this in vitro study, it was found that microwave disinfection of casts for 5 min at 900 W gives high-level disinfection that complies with the current infection control guidelines for the dental laboratory and microwave disinfection method is an effective and validated method as chemical disinfection. How to cite the article: Meghashri K, Kumar P, Prasad DK, Hegde R. Evaluation and comparison of high-level microwave oven disinfection with chemical disinfection of dental gypsum casts. J Int Oral Health 2014;6(3):56-60 . PMID:25083033

  16. Chemical Discrimination of Cortex Phellodendri amurensis and Cortex Phellodendri chinensis by Multivariate Analysis Approach

    PubMed Central

    Sun, Hui; Wang, Huiyu; Zhang, Aihua; Yan, Guangli; Han, Ying; Li, Yuan; Wu, Xiuhong; Meng, Xiangcai; Wang, Xijun

    2016-01-01

    Background: As herbal medicines have an important position in health care systems worldwide, their current assessment, and quality control are a major bottleneck. Cortex Phellodendri chinensis (CPC) and Cortex Phellodendri amurensis (CPA) are widely used in China, however, how to identify species of CPA and CPC has become urgent. Materials and Methods: In this study, multivariate analysis approach was performed to the investigation of chemical discrimination of CPA and CPC. Results: Principal component analysis showed that two herbs could be separated clearly. The chemical markers such as berberine, palmatine, phellodendrine, magnoflorine, obacunone, and obaculactone were identified through the orthogonal partial least squared discriminant analysis, and were identified tentatively by the accurate mass of quadruple-time-of-flight mass spectrometry. A total of 29 components can be used as the chemical markers for discrimination of CPA and CPC. Of them, phellodenrine is significantly higher in CPC than that of CPA, whereas obacunone and obaculactone are significantly higher in CPA than that of CPC. Conclusion: The present study proves that multivariate analysis approach based chemical analysis greatly contributes to the investigation of CPA and CPC, and showed that the identified chemical markers as a whole should be used to discriminate the two herbal medicines, and simultaneously the results also provided chemical information for their quality assessment. SUMMARY Multivariate analysis approach was performed to the investigate the herbal medicineThe chemical markers were identified through multivariate analysis approachA total of 29 components can be used as the chemical markers. UPLC-Q/TOF-MS-based multivariate analysis method for the herbal medicine samples Abbreviations used: CPC: Cortex Phellodendri chinensis, CPA: Cortex Phellodendri amurensis, PCA: Principal component analysis, OPLS-DA: Orthogonal partial least squares discriminant analysis, BPI: Base peaks ion

  17. Chemical Discrimination of Cortex Phellodendri amurensis and Cortex Phellodendri chinensis by Multivariate Analysis Approach.

    PubMed

    Sun, Hui; Wang, Huiyu; Zhang, Aihua; Yan, Guangli; Han, Ying; Li, Yuan; Wu, Xiuhong; Meng, Xiangcai; Wang, Xijun

    2016-01-01

    As herbal medicines have an important position in health care systems worldwide, their current assessment, and quality control are a major bottleneck. Cortex Phellodendri chinensis (CPC) and Cortex Phellodendri amurensis (CPA) are widely used in China, however, how to identify species of CPA and CPC has become urgent. In this study, multivariate analysis approach was performed to the investigation of chemical discrimination of CPA and CPC. Principal component analysis showed that two herbs could be separated clearly. The chemical markers such as berberine, palmatine, phellodendrine, magnoflorine, obacunone, and obaculactone were identified through the orthogonal partial least squared discriminant analysis, and were identified tentatively by the accurate mass of quadruple-time-of-flight mass spectrometry. A total of 29 components can be used as the chemical markers for discrimination of CPA and CPC. Of them, phellodenrine is significantly higher in CPC than that of CPA, whereas obacunone and obaculactone are significantly higher in CPA than that of CPC. The present study proves that multivariate analysis approach based chemical analysis greatly contributes to the investigation of CPA and CPC, and showed that the identified chemical markers as a whole should be used to discriminate the two herbal medicines, and simultaneously the results also provided chemical information for their quality assessment. Multivariate analysis approach was performed to the investigate the herbal medicineThe chemical markers were identified through multivariate analysis approachA total of 29 components can be used as the chemical markers. UPLC-Q/TOF-MS-based multivariate analysis method for the herbal medicine samples Abbreviations used: CPC: Cortex Phellodendri chinensis, CPA: Cortex Phellodendri amurensis, PCA: Principal component analysis, OPLS-DA: Orthogonal partial least squares discriminant analysis, BPI: Base peaks ion intensity.

  18. Chemical Evolution and Network Analysis in Protoplanetary Disks

    NASA Astrophysics Data System (ADS)

    Richard, D.; Davis, S. S.

    2005-12-01

    We present a study of the chemical evolution of protoplanetary disks focusing on the characteristics of the chemical network. Species of particular interest include H2O, CO, OCS, CH3OH and CH3OCH3. We simulate the evolution in a static bi-dimensional disk between the radii of 0.4 and 300 AU. The chemical network is built upon the UMIST rate database. The network is evolved until a stationary state is reached. Each species of interest's sub-network is analyzed to identify the most active reactions. In most cases, a small sub-set of reactions (2-5) is clearly dominant, accounting for more than 90% of the activity for a given species, at a given location. Because of the wide-ranging physical conditions in the disk, with temperatures from 10K to 2000K, these subsets of reactions vary with the location. For example, in the inner disk (0.4 AU), with temperatures over 2000K, H2O chemistry is dominated (in stationary state) by the reversible reaction H2 + OH ⇌ H2O + H ; at radius 0.7 AU, at a temperature of 950K, the activity is divided between H3O+ + HCN → HCNH+ + H2O and H3+ + H2O → H3O+ + H2 ; at 6 AU, with T=135K, between O- +H2 → H2O + e-; and H3+ + H2O → H3O+ + H2. There are two major benefits to identifying these reactions. The first is to reduce the number of chemical reactions to compute realistic abundances, and lower the cost of a future dynamical disk model coupled with the chemical evolution. The second benefit is to pick some reactions to be part of a current project to refine their rates using computational quantum chemistry techniques to address a major shortcoming: the lack of information or reliability concerning the temperature dependence of the reaction rates outside of the experimental window for which data was collected. A large number of rates form the UMIST database have no temperature dependence, and the ones that do are based on the classic Arrhenius law, which can be highly inaccurate if extrapolated over a large temperature range

  19. Electric propulsion reliability: Statistical analysis of on-orbit anomalies and comparative analysis of electric versus chemical propulsion failure rates

    NASA Astrophysics Data System (ADS)

    Saleh, Joseph Homer; Geng, Fan; Ku, Michelle; Walker, Mitchell L. R.

    2017-10-01

    With a few hundred spacecraft launched to date with electric propulsion (EP), it is possible to conduct an epidemiological study of EP's on orbit reliability. The first objective of the present work was to undertake such a study and analyze EP's track record of on orbit anomalies and failures by different covariates. The second objective was to provide a comparative analysis of EP's failure rates with those of chemical propulsion. Satellite operators, manufacturers, and insurers will make reliability- and risk-informed decisions regarding the adoption and promotion of EP on board spacecraft. This work provides evidence-based support for such decisions. After a thorough data collection, 162 EP-equipped satellites launched between January 1997 and December 2015 were included in our dataset for analysis. Several statistical analyses were conducted, at the aggregate level and then with the data stratified by severity of the anomaly, by orbit type, and by EP technology. Mean Time To Anomaly (MTTA) and the distribution of the time to (minor/major) anomaly were investigated, as well as anomaly rates. The important findings in this work include the following: (1) Post-2005, EP's reliability has outperformed that of chemical propulsion; (2) Hall thrusters have robustly outperformed chemical propulsion, and they maintain a small but shrinking reliability advantage over gridded ion engines. Other results were also provided, for example the differentials in MTTA of minor and major anomalies for gridded ion engines and Hall thrusters. It was shown that: (3) Hall thrusters exhibit minor anomalies very early on orbit, which might be indicative of infant anomalies, and thus would benefit from better ground testing and acceptance procedures; (4) Strong evidence exists that EP anomalies (onset and likelihood) and orbit type are dependent, a dependence likely mediated by either the space environment or differences in thrusters duty cycles; (5) Gridded ion thrusters exhibit both

  20. Analysis of solids remaining following chemical cleaning in tank 6F

    SciTech Connect

    Poirier, Michael R.; Fondeur, Fernando F.; Missimer, David M.; Summer, Michael E.; Fink, Samuel D.

    2010-02-05

    Following chemical cleaning, a solid sample was collected and submitted to Savannah River National Laboratory (SRNL) for analysis. SRNL analyzed this sample by X-ray Diffraction (XRD) and scanning electron microscopy (SEM) to determine the composition of the solids remaining in Tank 6F and to assess the effectiveness of the chemical cleaning process.

  1. Comprehensive Mass Analysis for Chemical Processes, a Case Study on L-Dopa Manufacture

    EPA Science Inventory

    To evaluate the “greenness” of chemical processes in route selection and process development, we propose a comprehensive mass analysis to inform the stakeholders from different fields. This is carried out by characterizing the mass intensity for each contributing chemical or wast...

  2. Chemical Analysis of the Moon at the Surveyor VII Landing Site: Preliminary Results.

    PubMed

    Turkevich, A L; Franzgrote, E J; Patterson, J H

    1968-10-04

    The alpha-scattering experiment aboard Surveyor VII has provided a chemical analysis of the moon in the area of the crater Tycho. The preliminary results indicate a chemical composition similar to that already found at two mare sites, but with a lower concentration of elements of the iron group (titanium through copper).

  3. Comprehensive Mass Analysis for Chemical Processes, a Case Study on L-Dopa Manufacture

    EPA Science Inventory

    To evaluate the “greenness” of chemical processes in route selection and process development, we propose a comprehensive mass analysis to inform the stakeholders from different fields. This is carried out by characterizing the mass intensity for each contributing chemical or wast...

  4. Exploring the Potential for Using Inexpensive Natural Reagents Extracted from Plants to Teach Chemical Analysis

    ERIC Educational Resources Information Center

    Hartwell, Supaporn Kradtap

    2012-01-01

    A number of scientific articles report on the use of natural extracts from plants as chemical reagents, where the main objective is to present the scientific applications of those natural plant extracts. The author suggests that natural reagents extracted from plants can be used as alternative low cost tools in teaching chemical analysis,…

  5. Exploring the Potential for Using Inexpensive Natural Reagents Extracted from Plants to Teach Chemical Analysis

    ERIC Educational Resources Information Center

    Hartwell, Supaporn Kradtap

    2012-01-01

    A number of scientific articles report on the use of natural extracts from plants as chemical reagents, where the main objective is to present the scientific applications of those natural plant extracts. The author suggests that natural reagents extracted from plants can be used as alternative low cost tools in teaching chemical analysis,…

  6. Spectroscopic and chemical reactivity analysis of D-Myo-Inositol using quantum chemical approach and its experimental verification

    NASA Astrophysics Data System (ADS)

    Mishra, Devendra P.; Srivastava, Anchal; Shukla, R. K.

    2017-07-01

    This paper describes the spectroscopic (^1H and ^{13}C NMR, FT-IR and UV-Visible), chemical, nonlinear optical and thermodynamic properties of D-Myo-Inositol using quantum chemical technique and its experimental verification. The structural parameters of the compound are determined from the optimized geometry by B3LYP method with 6 {-}311{+}{+}G(d,p) basis set. It was found that the optimized parameters thus obtained are almost in agreement with the experimental ones. A detailed interpretation of the infrared spectra of D-Myo-Inositol is also reported in the present work. After optimization, the proton and carbon NMR chemical shifts of the studied compound are calculated using GIAO and 6 {-}311{+}{+}G(d,p) basis set. The search of organic materials with improved charge transfer properties requires precise quantum chemical calculations of space-charge density distribution, state and transition dipole moments and HOMO-LUMO states. The nature of the transitions in the observed UV-Visible spectrum of the compound has been studied by the time-dependent density functional theory (TD-DFT). The global reactivity descriptors like chemical potential, electronegativity, hardness, softness and electrophilicity index, have been calculated using DFT. The thermodynamic calculation related to the title compound was also performed at B3LYP/ 6 {-}311{+}{+}G(d,p) level of theory. The standard statistical thermodynamic functions like heat capacity at constant pressure, entropy and enthalpy change were obtained from the theoretical harmonic frequencies of the optimized molecule. It is observed that the values of heat capacity, entropy and enthalpy increase with increase in temperature from 100 to 1000 K, which is attributed to the enhancement of molecular vibration with the increase in temperature.

  7. Comparing intake estimations based on food composition data with chemical analysis in Malian women.

    PubMed

    Koréissi-Dembélé, Yara; Doets, Esmee L; Fanou-Fogny, Nadia; Hulshof, Paul Jm; Moretti, Diego; Brouwer, Inge D

    2017-06-01

    Food composition databases are essential for estimating nutrient intakes in food consumption surveys. The present study aimed to evaluate the Mali food composition database (TACAM) for assessing intakes of energy and selected nutrients at population level. Weighed food records and duplicate portions of all foods consumed during one day were collected. Intakes of energy, protein, fat, available carbohydrates, dietary fibre, Ca, Fe, Zn and vitamin A were assessed by: (i) estimating the nutrient intake from weighed food records based on an adjusted TACAM (a-TACAM); and (ii) chemical analysis of the duplicate portions. Agreement between the two methods was determined using the Wilcoxon signed-rank test and Bland-Altman plots. Bamako, Mali. Apparently healthy non-pregnant, non-lactating women (n 36) aged 15-36 years. Correlation coefficients between estimated and analysed values ranged from 0·38 to 0·61. At population level, mean estimated and analysed nutrient intakes differed significantly for carbohydrates (203·0 v. 243·5 g/d), Fe (9·9 v. 22·8 mg/d) and vitamin A (356 v. 246 µg retinol activity equivalents). At individual level, all estimated and analysed nutrient intakes differed significantly; the differences tended to increase with higher intakes. The a-TACAM is sufficiently acceptable for measuring average intakes of macronutrients, Ca and Zn at population level in low-intake populations, but not for carbohydrate, vitamin A and Fe intakes, and nutrient densities.

  8. Environmental Chemical Analysis (by B. B. Kebbekus and S. Mitra)

    NASA Astrophysics Data System (ADS)

    Bower, Reviewed By Nathan W.

    1999-11-01

    This text helps to fill a void in the market, as there are relatively few undergraduate instrumental analysis texts designed specifically for the expanding population of environmental science students. R. N. Reeve's introductory, open-learning Environmental Analysis (Wiley, 1994) is one of the few, and it is aimed at a lower level and is less appropriate for traditional classroom study. Kebbekus and Mitra's book appears to be an update of I. Marr and M. Cresser's excellent 1983 text by the same name (and also published under the Chapman and Hall imprint). It assumes no background in instrumental methods of analysis but it does depend upon a good general chemistry background in kinetic and equilibrium calculations and the standard laboratory techniques found in a classical introduction to analytical chemistry. The slant taken by the authors is aimed more toward engineers, not only in the choice of topics, but also in how they are presented. For example, the statistical significance tests presented follow an engineering format rather than the standard used in analytical chemistry. This approach does not detract from the book's clarity. The writing style is concise and the book is generally well written. The earlier text, which has become somewhat of a classic, took the unusual step of teaching the instruments in the context of their environmental application. It was divided into sections on the "atmosphere", the "hydrosphere", the "lithosphere", and the "biosphere". This text takes a similar approach in the second half, with chapters on methods for air, water, and solid samples. Users who intend to use the book as a text instead of a reference will appreciate the addition of chapters in the first half of the book on spectroscopic, chromatographic, and mass spectrometric methods. The six chapters in these two parts of the book along with four chapters scattered throughout on environmental measurements, sampling, sample preparation, and quality assurance make a nice

  9. The integrated analysis capability (IAC Level 2.0)

    NASA Technical Reports Server (NTRS)

    Frisch, Harold P.; Vos, Robert G.

    1988-01-01

    The critical data management issues involved in the development of the integral analysis capability (IAC), Level 2, to support the design analysis and performance evaluation of large space structures, are examined. In particular, attention is given to the advantages and disadvantages of the formalized data base; merging of the matrix and relational data concepts; data types, query operators, and data handling; sequential versus direct-access files; local versus global data access; programming languages and host machines; and data flow techniques. The discussion also covers system architecture, recent system level enhancements, executive/user interface capabilities, and technology applications.

  10. Immunohistopathology in the Guinea Pig Following Chronic Low-Level Exposure to Chemical Warfare Agents

    DTIC Science & Technology

    2005-11-01

    injection. Necropsy revealed severe lower GI bleeding and intussusception (telescoping of one portion of the intestine into another) at the ileo-cecal...Pyramidal; St Rad, Stratum Radiatum. Table 3. Summary of Animals that Developed Intussusception After Repeated Exposures to Low-Dose Chemical...neurons (Figure 2C). It is important to point out that brain sections from animals that died from intussusception also did not show any alternations of

  11. Low levels of chemical anthropogenic pollution may threaten amphibians by impairing predator recognition.

    PubMed

    Polo-Cavia, Nuria; Burraco, Pablo; Gomez-Mestre, Ivan

    2016-03-01

    Recent studies suggest that direct mortality and physiological effects caused by pollutants are major contributing factors to global amphibian decline. However, even sublethal concentrations of pollutants could be harmful if they combined with other factors to cause high mortality in amphibians. Here we show that sublethal concentrations of pollutants can disrupt the ability of amphibian larvae to recognize predators, hence increasing their risk of predation. This effect is indeed much more important since very low amounts of pollutants are ubiquitous, and environmental efforts are mostly directed towards preventing lethal spills. We analyzed the effects of two common contaminants (humic acid and ammonium nitrate) on the ability of tadpoles of the western spadefoot toad (Pelobates cultripes) to recognize chemical cues from a common predator, nymphs of the dragonfly Anax imperator. We compared the swimming activity of tadpoles in the presence and absence of water-borne chemical cues from dragonflies at different concentrations of humic acid and ammonium nitrate. Tadpoles reduced swimming activity in response to predator cues in the absence of pollutants, whereas they remained unresponsive to these cues when either humic acid or ammonium nitrate was added to the water, even at low concentrations. Moreover, changes in tadpole activity associated with the pollutants themselves were non-significant, indicating no toxic effect. Alteration of the natural chemical environment of aquatic systems by pollutants may be an important contributing cause for declines in amphibian populations, even at sublethal concentrations. Copyright © 2016 Elsevier B.V. All rights reserved.

  12. Inorganic chemical investigation by X-ray fluorescence analysis - The Viking Mars Lander

    NASA Technical Reports Server (NTRS)

    Toulmin, P., III; Rose, H. J., Jr.; Baird, A. K.; Clark, B. C.; Keil, K.

    1973-01-01

    The inorganic chemical investigation experiment added in August 1972 to the Viking Lander scientific package uses an energy-dispersive X-ray fluorescence spectrometer in which four sealed, gas-filled proportional counters detect X-rays emitted from samples of the Martian surface materials irradiated by X-rays from radioisotope sources (Fe-55 and Cd-109). The instrument is inside the Lander body, and samples are to be delivered to it by the Viking Lander Surface Sampler. Instrument design is described along with details of the data processing and analysis procedures. The results of the investigation will characterize the surface materials of Mars as to elemental composition with accuracies ranging from a few tens of parts per million (at the trace-element level) to a few per cent (for major elements) depending on the element in question.

  13. Tree and Hashing Data Structures to Speed up Chemical Searches: Analysis and Experiments.

    PubMed

    Nasr, Ramzi; Kristensen, Thomas; Baldi, Pierre

    2011-09-01

    In many large chemoinformatics database systems, molecules are represented by long binary fingerprint vectors whose components record the presence or absence of particular functional groups or combinatorial features. For a given query molecule, one is interested in retrieving all the molecules in the database with a similarity to the query above a certain threshold. Here we describe a method for speeding up chemical searches in these large databases of small molecules by combining previously developed tree and hashing data structures to prune the search space without any false negatives. More importantly, we provide a mathematical analysis that allows one to predict the level of pruning, and validate the quality of the predictions of the method through simulation experiments.

  14. The effects of different levels of orange fiber and fat on microbiological, physical, chemical and sensorial properties of sucuk.

    PubMed

    Yalinkiliç, Bariş; Kaban, Güzin; Kaya, Mükerrem

    2012-04-01

    The effects of orange fiber and fat levels on the physical, chemical and microbiological properties of sucuk (Turkish dry-fermented sausage) were investigated. Different levels of orange fiber (0, 2 and 4%) were added to sucuk batters with different levels of fat (10, 15 and 20%). Sucuk samples were analyzed during ripening. Lactic acid bacteria, Micrococcus/Staphylococcus and pH value were effected very significantly by orange fiber. Orange fiber caused a decrease in residual nitrite levels and an increase in the TBARS values. L(∗) and b(∗) values of sucuk samples increased with the use of fiber. Fiber use also decreased the cooking loss. No statistically significant difference was found between control and 2% fiber groups in terms of texture, color, odor taste and general acceptability scores. While fat levels had significant effects on cooking loss, taste and L(∗) values, ripening time effected all analyzed parameters. Copyright © 2011 Elsevier Ltd. All rights reserved.

  15. Approximate chemical analysis of volcanic glasses using Raman spectroscopy.

    PubMed

    Di Genova, Danilo; Morgavi, Daniele; Hess, Kai-Uwe; Neuville, Daniel R; Borovkov, Nikita; Perugini, Diego; Dingwell, Donald B

    2015-12-01

    The effect of chemical composition on the Raman spectra of a series of natural calcalkaline silicate glasses has been quantified by performing electron microprobe analyses and obtaining Raman spectra on glassy filaments (~450 µm) derived from a magma mingling experiment. The results provide a robust compositionally-dependent database for the Raman spectra of natural silicate glasses along the calcalkaline series. An empirical model based on both the acquired Raman spectra and an ideal mixing equation between calcalkaline basaltic and rhyolitic end-members is constructed enabling the estimation of the chemical composition and degree of polymerization of silicate glasses using Raman spectra. The model is relatively insensitive to acquisition conditions and has been validated using the MPI-DING geochemical standard glasses1 as well as further samples. The methods and model developed here offer several advantages compared with other analytical and spectroscopic methods such as infrared spectroscopy, X-ray fluorescence spectroscopy, electron and ion microprobe analyses, inasmuch as Raman spectroscopy can be performed with a high spatial resolution (1 µm(2)) without the need for any sample preparation as a nondestructive technique. This study represents an advance in efforts to provide the first database of Raman spectra for natural silicate glasses and yields a new approach for the treatment of Raman spectra, which allows us to extract approximate information about the chemical composition of natural silicate glasses using Raman spectroscopy. We anticipate its application in handheld in situ terrestrial field studies of silicate glasses under extreme conditions (e.g. extraterrestrial and submarine environments).

  16. Approximate chemical analysis of volcanic glasses using Raman spectroscopy

    PubMed Central

    Morgavi, Daniele; Hess, Kai‐Uwe; Neuville, Daniel R.; Borovkov, Nikita; Perugini, Diego; Dingwell, Donald B.

    2015-01-01

    The effect of chemical composition on the Raman spectra of a series of natural calcalkaline silicate glasses has been quantified by performing electron microprobe analyses and obtaining Raman spectra on glassy filaments (~450 µm) derived from a magma mingling experiment. The results provide a robust compositionally‐dependent database for the Raman spectra of natural silicate glasses along the calcalkaline series. An empirical model based on both the acquired Raman spectra and an ideal mixing equation between calcalkaline basaltic and rhyolitic end‐members is constructed enabling the estimation of the chemical composition and degree of polymerization of silicate glasses using Raman spectra. The model is relatively insensitive to acquisition conditions and has been validated using the MPI‐DING geochemical standard glasses1 as well as further samples. The methods and model developed here offer several advantages compared with other analytical and spectroscopic methods such as infrared spectroscopy, X‐ray fluorescence spectroscopy, electron and ion microprobe analyses, inasmuch as Raman spectroscopy can be performed with a high spatial resolution (1 µm2) without the need for any sample preparation as a nondestructive technique. This study represents an advance in efforts to provide the first database of Raman spectra for natural silicate glasses and yields a new approach for the treatment of Raman spectra, which allows us to extract approximate information about the chemical composition of natural silicate glasses using Raman spectroscopy. We anticipate its application in handheld in situ terrestrial field studies of silicate glasses under extreme conditions (e.g. extraterrestrial and submarine environments). © 2015 The Authors Journal of Raman Spectroscopy Published by John Wiley & Sons Ltd PMID:27656038

  17. A kinetic and equilibrium analysis of silicon carbide chemical vapor deposition on monofilaments

    NASA Technical Reports Server (NTRS)

    Gokoglu, S. A.; Kuczmarski, M. A.

    1993-01-01

    Chemical kinetics of atmospheric pressure silicon carbide (SiC) chemical vapor deposition (CVD) from dilute silane and propane source gases in hydrogen is numerically analyzed in a cylindrical upflow reactor designed for CVD on monofilaments. The chemical composition of the SiC deposit is assessed both from the calculated total fluxes of carbon and silicon and from chemical equilibrium considerations for the prevailing temperatures and species concentrations at and along the filament surface. The effects of gas and surface chemistry on the evolution of major gas phase species are considered in the analysis.

  18. Plant seed species identification from chemical fingerprints: a high-throughput application of direct analysis in real time mass spectrometry.

    PubMed

    Lesiak, Ashton D; Cody, Robert B; Dane, A John; Musah, Rabi A

    2015-09-01

    Plant species identification based on the morphological features of plant parts is a well-established science in botany. However, species identification from seeds has largely been unexplored, despite the fact that the seeds contain all of the genetic information that distinguishes one plant from another. Using seeds of genus Datura plants, we show here that the mass spectrum-derived chemical fingerprints for seeds of the same species are similar. On the other hand, seeds from different species within the same genus display distinct chemical signatures, even though they may contain similar characteristic biomarkers. The intraspecies chemical signature similarities on the one hand, and interspecies fingerprint differences on the other, can be processed by multivariate statistical analysis methods to enable rapid species-level identification and differentiation. The chemical fingerprints can be acquired rapidly and in a high-throughput manner by direct analysis in real time mass spectrometry (DART-MS) analysis of the seeds in their native form, without use of a solvent extract. Importantly, knowledge of the identity of the detected molecules is not required for species level identification. However, confirmation of the presence within the seeds of various characteristic tropane and other alkaloids, including atropine, scopolamine, scopoline, tropine, tropinone, and tyramine, was accomplished by comparison of the in-source collision-induced dissociation (CID) fragmentation patterns of authentic standards, to the fragmentation patterns observed in the seeds when analyzed under similar in-source CID conditions. The advantages, applications, and implications of the chemometric processing of DART-MS derived seed chemical signatures for species level identification and differentiation are discussed.

  19. Quality assessment of cortex cinnamomi by HPLC chemical fingerprint, principle component analysis and cluster analysis.

    PubMed

    Yang, Jie; Chen, Li-Hong; Zhang, Qin; Lai, Mao-Xiang; Wang, Qiang

    2007-06-01

    HPLC fingerprint analysis, principle component analysis (PCA), and cluster analysis were introduced for quality assessment of Cortex cinnamomi (CC). The fingerprint of CC was developed and validated by analyzing 30 samples of CC from different species and geographic locations. Seventeen chromatographic peaks were selected as characteristic peaks and their relative peak areas (RPA) were calculated for quantitative expression of the HPLC fingerprints. The correlation coefficients of similarity in chromatograms were higher than 0.95 for the same species while much lower than 0.6 for different species. Besides, two principal components (PCs) have been extracted by PCA. PC1 separated Cinnamomum cassia from other species, capturing 56.75% of variance while PC2 contributed for their further separation, capturing 19.08% variance. The scores of the samples showed that the samples could be clustered reasonably into different groups corresponding to different species and different regions. The scores and loading plots together revealed different chemical properties of each group clearly. The cluster analysis confirmed the results of PCA analysis. Therefore, HPLC fingerprint in combination with chemometric techniques provide a very flexible and reliable method for quality assessment of traditional Chinese medicines.

  20. Radiological, physical, and chemical characterization of low-level alpha contaminated wastes stored at the Idaho National Engineering Laboratory

    SciTech Connect

    Apel, M.L.; Becker, G.K.; Ragan, Z.K.; Frasure, J.; Raivo, B.D.; Gale, L.G.; Pace, D.P.

    1994-03-01

    This document provides radiological, physical, and chemical characterization data for low-level alpha-contaminated radioactive and low-level alpha-contaminated radioactive and hazardous (i.e., mixed) wastes stored at the Idaho National Engineering Laboratory and considered for treatment under the Private Sector Participation Initiative Program. Waste characterization data are provided in the form of INEL Waste Profile Sheets. These documents provide, for each content code, information on waste identification, waste description, waste storage configuration, physical/chemical waste composition, radionuclide and associated alpha activity waste characterization data, and hazardous constituents present in the waste. Information is provided for 97 waste streams which represent an estimated total volume of 25,450 m 3 corresponding to a total mass of approximately 12,000,000 kg. In addition, considerable information concerning alpha, beta, gamma, and neutron source term data specific to Rocky Flats-generated waste forms stored at the INEL are provided to assist in facility design specification.