Improved chemical identification from sensor arrays using intelligent algorithms

NASA Astrophysics Data System (ADS)

Roppel, Thaddeus A.; Wilson, Denise M.

2001-02-01

Intelligent signal processing algorithms are shown to improve identification rates significantly in chemical sensor arrays. This paper focuses on the use of independently derived sensor status information to modify the processing of sensor array data by using a fast, easily-implemented "best-match" approach to filling in missing sensor data. Most fault conditions of interest (e.g., stuck high, stuck low, sudden jumps, excess noise, etc.) can be detected relatively simply by adjunct data processing, or by on-board circuitry. The objective then is to devise, implement, and test methods for using this information to improve the identification rates in the presence of faulted sensors. In one typical example studied, utilizing separately derived, a-priori knowledge about the health of the sensors in the array improved the chemical identification rate by an artificial neural network from below 10 percent correct to over 99 percent correct. While this study focuses experimentally on chemical sensor arrays, the results are readily extensible to other types of sensor platforms.

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)

Spectroscopic Chemical Analysis Methods and Apparatus

NASA Technical Reports Server (NTRS)

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

Spectroscopic Chemical Analysis Methods and Apparatus

NASA Technical Reports Server (NTRS)

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

2018-01-01

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.

Unifying Approach to Analytical Chemistry and Chemical Analysis: Problem-Oriented Role of Chemical Analysis.

ERIC Educational Resources Information Center

Pardue, Harry L.; Woo, Jannie

1984-01-01

Proposes an approach to teaching analytical chemistry and chemical analysis in which a problem to be resolved is the focus of a course. Indicates that this problem-oriented approach is intended to complement detailed discussions of fundamental and applied aspects of chemical determinations and not replace such discussions. (JN)

Chemical Weapons Disposal: Improvements Needed in Program Accountability and Financial Management

DTIC Science & Technology

2000-05-01

United States General Accounting Office PAQ Report to Congressional Committees May 2000 CHEMICAL WEAPONS DISPOSAL Improvements Needed in Program...warfare materiel, and former production facilities and identify and locate buried chemical warfare materiel. Alternative Technologies and Approaches...production facilities, and buried chemical warfare materiel. These items are described in table 1. Table 1: Nonstockpile Chemical Materiel Category

Improvement of Expansive Soils Using Chemical Stabilizers

NASA Astrophysics Data System (ADS)

Ikizler, S. B.; Senol, A.; Khosrowshahi, S. K.; Hatipoğlu, M.

2014-12-01

The aim of this study is to investigate the effect of two chemical stabilizers on the swelling potential of expansive soil. A high plasticity sodium bentonite was used as the expansive soil. The additive materials including fly ash (FA) and lime (L) were evaluated as potential stabilizers to decrease the swelling pressure of bentonite. Depending on the type of additive materials, they were blended with bentonite in different percentages to assess the optimum state and approch the maximum swell pressure reduction. According to the results of swell pressure test, both fly ash and lime reduce the swelling potential of bentonite but the maximum improvement occurs using bentonite-lime mixture while the swelling pressure reduction approaches to 49%. The results reveal a significant reduction of swelling potential of expansive soil using chemical stabilizers. Keywords: Expansive soil; swell pressure; chemical stabilization; fly ash; lime

Guidelines to improve airport preparedness against chemical and biological terrorism.

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

Edwards, Donna M.; Price, Phillip N.; Gordon, Susanna P.

2005-05-01

Guidelines to Improve Airport Preparedness Against Chemical and Biological Terrorism is a 100-page document that makes concrete recommendations on improving security and assessing vulnerable areas and helps its readers understand the nature of chemical and biological attacks. The report has been turned over to Airports Council International (ACI) and the American Association of Airport Executives (AAAE), two organizations that together represent the interests of thousands of airport personnel and facilities in the U.S. and around the world.

Stratospheric Sampling and In Situ Atmospheric Chemical Element Analysis During Meteor Showers: A Resource Study

NASA Technical Reports Server (NTRS)

Noever, David A.

2000-01-01

Resources studies for asteroidal mining evaluation have depended historically on remote sensing analysis for chemical elements. During the November 1998 Leonids meteor shower, a stratospheric balloon and various low-density capture media were used to sample fragments from Comet Tempel-Tuttle debris during a peak Earth crossing. The analysis not only demonstrates how potential sampling strategies may improve the projections for metals or rare elements in astromining, but also benchmarks materials during low temperature (-60 F), high dessication environments as seen during atmospheric exposure. The results indicate high aluminum, magnesium and iron content for various sampled particles recovered, but generalization to the sporadic meteors expected from asteroidal sources will require future improvements in larger sampling volumes before a broad-use strategy for chemical analysis can be described. A repeat of the experimental procedure is planned for the November 1999 Leonids' shower, and various improvements for atmospheric sampling will be discussed.

Assessing and improving cross-border chemical incident preparedness and response across Europe.

PubMed

Stewart-Evans, James; Hall, Lisbeth; Czerczak, Slawomir; Manley, Kevin; Dobney, Alec; Hoffer, Sally; Pałaszewska-Tkacz, Anna; Jankowska, Agnieszka

2014-11-01

Good practices in emergency preparedness and response for chemical incidents include practices specific to the different functions of exposure assessment (e.g., within the monitoring function, the use of mobile monitoring equipment; within the modelling function, the use of rapid dispersion models with integrated mapping software) and generic practices to engage incident response stakeholders to maximise exposure assessment capabilities (e.g., sharing protocols and pre-prepared information and multi-agency training and exercising). Such practices can optimise cross-border collaboration. A wide range of practices have been implemented across MSs during chemical incident response, particularly during incidents that have cross-border and trans-boundary impacts. This paper proposes a self-assessment methodology to enable MSs, or organisations within MSs, to examine exposure assessment capabilities and communication pathways between exposure assessors and public health risk assessors. Where gaps exist, this methodology provides links to good practices that could improve response, communication and collaboration across local, regional and national borders. A fragmented approach to emergency preparedness for chemical incidents is a major obstacle to improving cross-border exposure assessment. There is no one existing body or structure responsible for all aspects of chemical incident preparedness and response in the European Union. Due to the range of different organisations and networks involved in chemical incident response, emergency preparedness needs to be drawn together. A number of recommendations are proposed, including the use of networks of experts which link public health risk assessors with experts in exposure assessment, in order to coordinate and improve chemical incident emergency preparedness. The EU's recent Decision on serious cross-border threats to health aims to facilitate MSs' compliance with the International Health Regulations, which require

Surface characterization and chemical analysis of bamboo substrates pretreated by alkali hydrogen peroxide.

PubMed

Song, Xueping; Jiang, Yan; Rong, Xianjian; Wei, Wei; Wang, Shuangfei; Nie, Shuangxi

2016-09-01

The surface characterization and chemical analysis of bamboo substrates by alkali hydrogen peroxide pretreatment (AHPP) were investigated in this study. The results tended to manifest that AHPP prior to enzymatic and chemical treatment was potential for improving accessibility and reactivity of bamboo substrates. The inorganic components, organic solvent extractives and acid-soluble lignin were effectively removed by AHPP. X-ray photoelectron spectroscopy (XPS) analysis indicated that the surface of bamboo chips had less lignin but more carbohydrate after pre-treatment. Fiber surfaces became etched and collapsed, and more pores and debris on the substrate surface were observed with Scanning Electron Microscopy (SEM). Brenauer-Emmett-Teller (BET) results showed that both of pore volume and surface area were increased after AHPP. Although XRD analysis showed that AHPP led to relatively higher crystallinity, pre-extraction could overall enhance the accessibility of enzymes and chemicals into the bamboo structure. Copyright © 2016. Published by Elsevier Ltd.

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.

Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals.

PubMed

Hartman, Joshua D; Balaji, Ashwin; Beran, Gregory J O

2017-12-12

Fragment-based methods predict nuclear magnetic resonance (NMR) chemical shielding tensors in molecular crystals with high accuracy and computational efficiency. Such methods typically employ electrostatic embedding to mimic the crystalline environment, and the quality of the results can be sensitive to the embedding treatment. To improve the quality of this embedding environment for fragment-based molecular crystal property calculations, we borrow ideas from the embedded ion method to incorporate self-consistently polarized Madelung field effects. The self-consistent reproduction of the Madelung potential (SCRMP) model developed here constructs an array of point charges that incorporates self-consistent lattice polarization and which reproduces the Madelung potential at all atomic sites involved in the quantum mechanical region of the system. The performance of fragment- and cluster-based 1 H, 13 C, 14 N, and 17 O chemical shift predictions using SCRMP and density functionals like PBE and PBE0 are assessed. The improved embedding model results in substantial improvements in the predicted 17 O chemical shifts and modest improvements in the 15 N ones. Finally, the performance of the model is demonstrated by examining the assignment of the two oxygen chemical shifts in the challenging γ-polymorph of glycine. Overall, the SCRMP-embedded NMR chemical shift predictions are on par with or more accurate than those obtained with the widely used gauge-including projector augmented wave (GIPAW) model.

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 Chemical...

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 Chemical...

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...

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 Chemical...

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 Chemical...

Development of an Improved Simulator for Chemical and Microbial EOR Methods

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

Pope, Gary A.; Sepehrnoori, Kamy; Delshad, Mojdeh

2000-09-11

The objective of this research was to extend the capability of an existing simulator (UTCHEM) to improved oil recovery methods that use surfactants, polymers, gels, alkaline chemicals, microorganisms and foam as well as various combinations of these in both conventional and naturally fractured oil reservoirs. Task 1 is the addition of a dual-porosity model for chemical improved of recovery processes in naturally fractured oil reservoirs. Task 2 is the addition of a foam model. Task 3 addresses several numerical and coding enhancements that will greatly improve the versatility and performance of UTCHEM. Task 4 is the enhancements of physical propertymore » models.« less

ULg Spectra: An Interactive Software Tool to Improve Undergraduate Students' Structural Analysis Skills

ERIC Educational Resources Information Center

Agnello, Armelinda; Carre, Cyril; Billen, Roland; Leyh, Bernard; De Pauw, Edwin; Damblon, Christian

2018-01-01

The analysis of spectroscopic data to solve chemical structures requires practical skills and drills. In this context, we have developed ULg Spectra, a computer-based tool designed to improve the ability of learners to perform complex reasoning. The identification of organic chemical compounds involves gathering and interpreting complementary…

Discrimination Enhancement with Transient Feature Analysis of a Graphene Chemical Sensor.

PubMed

Nallon, Eric C; Schnee, Vincent P; Bright, Collin J; Polcha, Michael P; Li, Qiliang

2016-01-19

A graphene chemical sensor is subjected to a set of structurally and chemically similar hydrocarbon compounds consisting of toluene, o-xylene, p-xylene, and mesitylene. The fractional change in resistance of the sensor upon exposure to these compounds exhibits a similar response magnitude among compounds, whereas large variation is observed within repetitions for each compound, causing a response overlap. Therefore, traditional features depending on maximum response change will cause confusion during further discrimination and classification analysis. More robust features that are less sensitive to concentration, sampling, and drift variability would provide higher quality information. In this work, we have explored the advantage of using transient-based exponential fitting coefficients to enhance the discrimination of similar compounds. The advantages of such feature analysis to discriminate each compound is evaluated using principle component analysis (PCA). In addition, machine learning-based classification algorithms were used to compare the prediction accuracies when using fitting coefficients as features. The additional features greatly enhanced the discrimination between compounds while performing PCA and also improved the prediction accuracy by 34% when using linear discrimination analysis.

INVERSE QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP ANALYSIS FOR IMPROVING PREDICTIONS OF CHEMICAL TOXICITY

EPA Science Inventory

The toxic outcomes associated with environmental contaminants are often not due to the chemical form that was originally introduced into the environment, but rather to the chemical having undergone a transformation prior to reaching the vulnerable species. More importantly, the c...

An Inverse Analysis Approach to the Characterization of Chemical Transport in Paints

PubMed Central

Willis, Matthew P.; Stevenson, Shawn M.; Pearl, Thomas P.; Mantooth, Brent A.

2014-01-01

The ability to directly characterize chemical transport and interactions that occur within a material (i.e., subsurface dynamics) is a vital component in understanding contaminant mass transport and the ability to decontaminate materials. If a material is contaminated, over time, the transport of highly toxic chemicals (such as chemical warfare agent species) out of the material can result in vapor exposure or transfer to the skin, which can result in percutaneous exposure to personnel who interact with the material. Due to the high toxicity of chemical warfare agents, the release of trace chemical quantities is of significant concern. Mapping subsurface concentration distribution and transport characteristics of absorbed agents enables exposure hazards to be assessed in untested conditions. Furthermore, these tools can be used to characterize subsurface reaction dynamics to ultimately design improved decontaminants or decontamination procedures. To achieve this goal, an inverse analysis mass transport modeling approach was developed that utilizes time-resolved mass spectroscopy measurements of vapor emission from contaminated paint coatings as the input parameter for calculation of subsurface concentration profiles. Details are provided on sample preparation, including contaminant and material handling, the application of mass spectrometry for the measurement of emitted contaminant vapor, and the implementation of inverse analysis using a physics-based diffusion model to determine transport properties of live chemical warfare agents including distilled mustard (HD) and the nerve agent VX. PMID:25226346

Lessons learned from non-medical industries: root cause analysis as culture change at a chemical plant

PubMed Central

Carroll, J; Rudolph, J; Hatakenaka, S

2002-01-01



 Root cause analysis was introduced to a chemical plant as a way of enhancing performance and safety, exemplified by the investigation of an explosion. The cultural legacy of the root cause learning intervention was embodied in managers' increased openness to new ideas, individuals' questioning attitude and disciplined thinking, and a root cause analysis process that provided continual opportunities to learn and improve. Lessons for health care are discussed, taking account of differences between the chemical and healthcare industries. PMID:12486993

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.

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.

Improving Understanding of the Chemical Mechanism of Oil Recovery from Oil-Wet Carbonate Reservoirs: AN Experimental Approach

NASA Astrophysics Data System (ADS)

Purswani, P.; Karpyn, Z.

2017-12-01

Chemical tuning of injecting brine has found great success in improving oil recovery from oil-wet rocks. In particular, the importance of Mg2+, Ca2+, and SO42- ions has been identified as critical for incremental oil recovery via multi-ion exchange mechanism of wettability alteration. To improve understanding of this underlying mechanism and, to evaluate the individual contribution of these ions towards improving oil recovery, a series of waterflood experiments with varying ion composition were performed at 90 oC. Characterization techniques like zeta potential (ZP), contact angle measurements and trace element analysis were performed to evaluate the surface interactions taking place among the rock samples, brine solution, and the crude oil. ZP measurements highlight the affinity of Mg2+, Ca2+, and SO42- ions towards the rock surface in chemically tuned brines (CTBs), where, an increase in the magnitude of ZP was seen with an increase in the concentration of each of these ions. Oil recovery measurements showed an increase in oil recovery for all the CTBs compared to seawater. Relative permeability estimations and contact angle measurements showed corresponding trends of increasing water-wetness. Maximum recovery of 75.47% original oil in place (OOIP) was observed for the brine with increased Mg2+ ion concentration due to higher activity of Mg2+ ions. Lower recovery of 63.58% OOIP was seen for the brine with increased Ca2+ ion concentration due to lower activity of Ca2+ ions, and further lower recovery of 58.59% OOIP was seen for the brine with increased SO42- ion concentration due to the possible precipitation of these ions on the rock surface. These surface reactions were confirmed through the ionic analysis of the effluent brine during each waterflooding experiment. These results help understand the importance of chemical tuning of brines towards improving oil recovery and provides experimental insight into the chemical reactions that occur during this process.

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)

Chemical analysis of extracting transition metal oxides from polymetallic ore by sulphate process

NASA Astrophysics Data System (ADS)

Enkh-Uyanga, Otgon-Uul; Munkhtsetseg, Baatar; Urangoo, Urtnasan; Tserendulam, Enkhtur; Agiimaa, Davaadorj

2017-06-01

In this research work we attempt to improve the purity of polymetallic ores in Mongolia whilst developing practical applications of its refinement processes and this paper presents the results of chemical research of extracting transition metal titanium oxides, ferrous oxide and rare earth oxides from polymetallic ore. Thereby, chemical and mineral analysis of polymetallic ore is carried out basis of responses to the support process at various degrees of water whereas transition metal sulphates solubility differ. As a result of sulphate and resulphurization process we have extracted anatase with 62.5 percent titanium dioxide and brookite mineral with 89.6 percent of titanium dioxide as well as mineral with 83.8 percent of ferrous oxide hematite and rare earth oxides with 57.6 percent of cerium oxide. These oxides are identified under various conditions in the thermal processing. The morphology structure and chemical content compound of the mineral has been verified as a result of the XRF, XRD, SEM-EDX analysis.

78 FR 69433 - Executive Order 13650 Improving Chemical Facility Safety and Security Listening Sessions

Federal Register 2010, 2011, 2012, 2013, 2014

2013-11-19

... Chemical Facility Safety and Security Listening Sessions AGENCY: National Protection and Programs... from stakeholders on issues pertaining to Improving Chemical Facility Safety and Security (Executive... regulations, guidance, and policies; and identifying best practices in chemical facility safety and security...

Calibrating Detailed Chemical Analysis of M dwarfs

NASA Astrophysics Data System (ADS)

Veyette, Mark; Muirhead, Philip Steven; Mann, Andrew; Brewer, John; Allard, France; Homeier, Derek

2018-01-01

The ability to perform detailed chemical analysis of Sun-like F-, G-, and K-type stars is a powerful tool with many applications including studying the chemical evolution of the Galaxy, assessing membership in stellar kinematic groups, and constraining planet formation theories. Unfortunately, complications in modeling cooler stellar atmospheres has hindered similar analysis of M-dwarf stars. Large surveys of FGK abundances play an important role in developing methods to measure the compositions of M dwarfs by providing benchmark FGK stars that have widely-separated M dwarf companions. These systems allow us to empirically calibrate metallicity-sensitive features in M dwarf spectra. However, current methods to measure metallicity in M dwarfs from moderate-resolution spectra are limited to measuring overall metallicity and largely rely on astrophysical abundance correlations in stellar populations. In this talk, I will discuss how large, homogeneous catalogs of precise FGK abundances are crucial to advancing chemical analysis of M dwarfs beyond overall metallicity to direct measurements of individual elemental abundances. I will present a new method to analyze high-resolution, NIR spectra of M dwarfs that employs an empirical calibration of synthetic M dwarf spectra to infer effective temperature, Fe abundance, and Ti abundance. This work is a step toward detailed chemical analysis of M dwarfs at a similar precision achieved for FGK stars.

Chemical treatments for improving compressive strength of linerboard at high moisture conditions

Treesearch

D. J. Fahey

1964-01-01

Various chemical treatments have been investigated at the Forest Products Laboratory for improving the compressive strength of linerboard exposed at high humidities and after water-soaking. Phenolic resins have been among the more promising chemicals studied, but they vary in performance. The low-condensed water-soluble phenolic resins have given some of the highest...

Sensitizers in EUV chemically amplified resist: mechanism of sensitivity improvement

NASA Astrophysics Data System (ADS)

Vesters, Yannick; Jiang, Jing; Yamamoto, Hiroki; De Simone, Danilo; Kozawa, Takahiro; De Gendt, Stefan; Vandenberghe, Geert

2018-03-01

EUV lithography utilizes photons with 91.6 eV energy to ionize resists, generate secondary electrons, and enable electron driven reactions that produce acid in chemically amplified photoresist. Efficiently using the available photons is of key importance. Unlike DUV lithography, where photons are selectively utilized by photoactive compounds, photons at 13.5nm wavelength ionize almost all materials. Nevertheless, specific elements have a significantly higher atomic photon-absorption cross section at 91.6 eV. To increase photon absorption, sensitizer molecules, containing highly absorbing elements, can be added to photoresist formulations. These sensitizers have gained growing attention in recent years, showing significant sensitivity improvement. But there are few experimental evidences that the sensitivity improvement is due to the higher absorption only, as adding metals salts into the resist formulation can induce other mechanisms, like modification of the dissolution rate, potentially affecting patterning performance. In this work, we used different sensitizers in chemically amplified resist. We measured experimentally the absorption of EUV light, the acid yield, the dissolution rate and the patterning performance of the resists. Surprisingly, the absorption of EUV resist was decreased with addition of metal salt sensitizers. Nevertheless, the resist with sensitizer showed a higher acid yield. Sensitizer helps achieving higher PAG conversion to acid, notably due to an increase of the secondary electron generation. Patterning data confirm a significant sensitivity improvement, but at the cost of roughness degradation at high sensitizer loading. This can be explained by the chemical distribution of the sensitizer in the resist combined with a modification of the dissolution contrast, as observed by Dissolution Rate Monitor.

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.

Advancements in mass spectrometry for biological samples: Protein chemical cross-linking and metabolite analysis of plant tissues

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

Klein, Adam

2015-01-01

This thesis presents work on advancements and applications of methodology for the analysis of biological samples using mass spectrometry. Included in this work are improvements to chemical cross-linking mass spectrometry (CXMS) for the study of protein structures and mass spectrometry imaging and quantitative analysis to study plant metabolites. Applications include using matrix-assisted laser desorption/ionization-mass spectrometry imaging (MALDI-MSI) to further explore metabolic heterogeneity in plant tissues and chemical interactions at the interface between plants and pests. Additional work was focused on developing liquid chromatography-mass spectrometry (LC-MS) methods to investigate metabolites associated with plant-pest interactions.

The Transcriptome of the Zebrafish Embryo After Chemical Exposure: A Meta-Analysis.

PubMed

Schüttler, Andreas; Reiche, Kristin; Altenburger, Rolf; Busch, Wibke

2017-06-01

Numerous studies have been published in the past years investigating the transcriptome of the zebrafish embryo (ZFE) upon being subjected to chemical stress. Aiming at a more mechanistic understanding of the results of such studies, knowledge about commonalities of transcript regulation in response to chemical stress is needed. Thus, our goal in this study was to identify and interpret genes and gene sets constituting a general response to chemical exposure. Therefore, we aggregated and reanalyzed published toxicogenomics data obtained with the ZFE. We found that overlap of differentially transcribed genes in response to chemical stress across independent studies is generally low and the most commonly differentially transcribed genes appear in less than 50% of all treatments across studies. However, effect size analysis revealed several genes showing a common trend of differential expression, among which genes related to calcium homeostasis emerged as key, especially in exposure settings up to 24 h post-fertilization. Additionally, we found that these and other downregulated genes are often linked to anatomical regions developing during the respective exposure period. Genes showing a trend of increased expression were, among others, linked to signaling pathways (e.g., Wnt, Fgf) as well as lysosomal structures and apoptosis. The findings of this study help to increase the understanding of chemical stress responses in the developing zebrafish embryo and provide a starting point to improve experimental designs for this model system. In future, improved time- and concentration-resolved experiments should offer better understanding of stress response patterns and access to mechanistic information. © The Author 2017. Published by Oxford University Press on behalf of the Society of Toxicology.

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...

Thermally emissive sensing materials for chemical spectroscopy analysis

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

Poole, Zsolt; Ohodnicki, Paul R.

A sensor using thermally emissive materials for chemical spectroscopy analysis includes an emissive material, wherein the emissive material includes the thermally emissive materials which emit electromagnetic radiation, wherein the electromagnetic radiation is modified due to chemical composition in an environment; and a detector adapted to detect the electromagnetic radiation, wherein the electromagnetic radiation is indicative of the chemical interaction changes and hence chemical composition and/or chemical composition changes of the environment. The emissive material can be utilized with an optical fiber sensor, with the optical fiber sensor operating without the emissive material probed with a light source external to themore » material.« less

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…

Improvement of enalapril maleate chemical stability by high shear melting granulation.

PubMed

de Oliveira, Ana Paula Montandon; Cunha, Talita Amorim; Serpa, Raphael Caixeta; Taveira, Stephânia Fleury; Lima, Eliana Martins; Almeida Diniz, Danielle Guimarães; de Freitas, Luis Alexandre Pedro; Marreto, Ricardo Neves

2014-09-18

Abstract Enalapril maleate is a widely used drug, which is chemically unstable when mixed with excipients resulting in enalaprilat and diketopiperazine as the main degradation products. The preparation of enalapril sodium salt has been used to improve drug stability in solid dosage forms; however, product rejection is observed when the chemical reaction for obtaining the sodium salt is not completely finished before packaging. In this study, granules were prepared by melting granulation using stearic acid or glyceryl monostearate, with a view to developing more stable enalapril maleate solid dosage forms. The granules were prepared in a laboratory-scale high shear mixer and compressed in a rotary machine. Size distribution, flow properties, in vitro drug release and enalapril maleate chemical stability were evaluated and compared with data obtained from tablets prepared without hydrophobic binders. All formulations showed good physical properties and immediate drug release. The greatest improvement in the enalapril maleate stability was observed in formulations containing stearic acid. This study showed that hot melting granulation could be successfully used to prepare enalapril maleate granules which could substitute the in situ formation of enalapril sodium salt, since they provided better enalapril stability in solid dosage forms.

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

Proposed minimum reporting standards for chemical analysis Chemical Analysis Working Group (CAWG) Metabolomics Standards Initiative (MSI)

PubMed Central

Amberg, Alexander; Barrett, Dave; Beale, Michael H.; Beger, Richard; Daykin, Clare A.; Fan, Teresa W.-M.; Fiehn, Oliver; Goodacre, Royston; Griffin, Julian L.; Hankemeier, Thomas; Hardy, Nigel; Harnly, James; Higashi, Richard; Kopka, Joachim; Lane, Andrew N.; Lindon, John C.; Marriott, Philip; Nicholls, Andrew W.; Reily, Michael D.; Thaden, John J.; Viant, Mark R.

2013-01-01

There is a general consensus that supports the need for standardized reporting of metadata or information describing large-scale metabolomics and other functional genomics data sets. Reporting of standard metadata provides a biological and empirical context for the data, facilitates experimental replication, and enables the re-interrogation and comparison of data by others. Accordingly, the Metabolomics Standards Initiative is building a general consensus concerning the minimum reporting standards for metabolomics experiments of which the Chemical Analysis Working Group (CAWG) is a member of this community effort. This article proposes the minimum reporting standards related to the chemical analysis aspects of metabolomics experiments including: sample preparation, experimental analysis, quality control, metabolite identification, and data pre-processing. These minimum standards currently focus mostly upon mass spectrometry and nuclear magnetic resonance spectroscopy due to the popularity of these techniques in metabolomics. However, additional input concerning other techniques is welcomed and can be provided via the CAWG on-line discussion forum at http://msi-workgroups.sourceforge.net/ or http://Msi-workgroups-feedback@lists.sourceforge.net. Further, community input related to this document can also be provided via this electronic forum. PMID:24039616

Microarray technology for major chemical contaminants analysis in food: current status and prospects.

PubMed

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.

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.

Improving the sensitivity and accuracy of gamma activation analysis for the rapid determination of gold in mineral ores.

PubMed

Tickner, James; Ganly, Brianna; Lovric, Bojan; O'Dwyer, Joel

2017-04-01

Mining companies rely on chemical analysis methods to determine concentrations of gold in mineral ore samples. As gold is often mined commercially at concentrations around 1 part-per-million, it is necessary for any analysis method to provide good sensitivity as well as high absolute accuracy. We describe work to improve both the sensitivity and accuracy of the gamma activation analysis (GAA) method for gold. We present analysis results for several suites of ore samples and discuss the design of a GAA facility designed to replace conventional chemical assay in industrial applications. Copyright © 2017. Published by Elsevier Ltd.

Recent Development in Optical Chemical Sensors Coupling with Flow Injection Analysis

PubMed Central

Ojeda, Catalina Bosch; Rojas, Fuensanta Sánchez

2006-01-01

Optical techniques for chemical analysis are well established and sensors based on these techniques are now attracting considerable attention because of their importance in applications such as environmental monitoring, biomedical sensing, and industrial process control. On the other hand, flow injection analysis (FIA) is advisable for the rapid analysis of microliter volume samples and can be interfaced directly to the chemical process. The FIA has become a widespread automatic analytical method for more reasons; mainly due to the simplicity and low cost of the setups, their versatility, and ease of assembling. In this paper, an overview of flow injection determinations by using optical chemical sensors is provided, and instrumentation, sensor design, and applications are discussed. This work summarizes the most relevant manuscripts from 1980 to date referred to analysis using optical chemical sensors in FIA.

Chemical purification of Gunungpati elephant foot yam flour to improve physical and chemical quality on processed food

NASA Astrophysics Data System (ADS)

Paramita, Octavianti; Wahyuningsih, Ansori, Muhammad

2017-03-01

This study was aimed at improving the physicochemical quality of elephant foot yam flour in Gunungpati, Semarang by chemical purification. The utilization of elephant foot yam flour in several processed food was also discussed in this study. The flour purification discussed in this study was expected to become a reference for the manufacturers of elephant foot yam flour and its processed food in Gunungpati. This study modified the elephant foot yam flour using pre - gelatinization method. The physical and chemical quality of each elephant foot yam flour purification sample were assessed using proximate analysis. The likability test was conducted for its processed food. 20 grams of elephant foot yam flour was put into a beaker glass, then 60 ml of water was added. The suspension was then heated at a temperature of 60 ° C and 70 ° C while stirred until it was homogeneous and thickened for 10, 30 and 60 minutes. The flour which had been heated was then cooled at room temperature for 1 hour and then at a temperature of 0 ° C until it was frozen. Furthermore, flour was dried in an oven at a temperature of 60 ° C for 9 hours. The dried flour was sifted with a 80 mesh sieve. Chemical test was conducted after elephant foot yam was pre-gelatinized to determine changes in the quality flour: test levels of protein, fat, crude fiber content, moisture content, ash content and starch content. In addition, color tests and granular test on elephant foot yam flour were also conducted. The pre-gelatinization as chemical treatment on elephant foot yam flour in this study was able to change the functional properties of elephant foot yam flour towards a better processing characterized by a brighter color (L = 70, a = 6 and b = 12), the hydrolysis of polysaccharides flour into shorter chain (flour content decreased to 44%), the expansion of granules in elephant foot yam resulting in a process - ready flour, and better monolayer water content of 9%. The content of protein and fiber

An integrated decision model for the application of airborne sensors for improved response to accidental and terrorist chemical vapor releases

NASA Astrophysics Data System (ADS)

Kapitan, Loginn

This research created a new model which provides an integrated approach to planning the effective selection and employment of airborne sensor systems in response to accidental or intentional chemical vapor releases. The approach taken was to use systems engineering and decision analysis methods to construct a model architecture which produced a modular structure for integrating both new and existing components into a logical procedure to assess the application of airborne sensor systems to address chemical vapor hazards. The resulting integrated process model includes an internal aggregation model which allowed differentiation among alternative airborne sensor systems. Both models were developed and validated by experts and demonstrated using appropriate hazardous chemical release scenarios. The resultant prototype integrated process model or system fills a current gap in capability allowing improved planning, training and exercise for HAZMAT teams and first responders when considering the selection and employment of airborne sensor systems. Through the research process, insights into the current response structure and how current airborne capability may be most effectively used were generated. Furthermore, the resultant prototype system is tailorable for local, state, and federal application, and can potentially be modified to help evaluate investments in new airborne sensor technology and systems. Better planning, training and preparedness exercising holds the prospect for the effective application of airborne assets for improved response to large scale chemical release incidents. Improved response will result in fewer casualties and lives lost, reduced economic impact, and increased protection of critical infrastructure when faced with accidental and intentional terrorist release of hazardous industrial chemicals. With the prospect of more airborne sensor systems becoming available, this prototype system integrates existing and new tools into an effective

Improved ultra-performance liquid chromatography with electrospray ionization quadrupole-time-of-flight high-definition mass spectrometry method for the rapid analysis of the chemical constituents of a typical medical formula: Liuwei Dihuang Wan.

PubMed

Wang, Ping; Lv, Hai tao; Zhang, Ai hua; Sun, Hui; Yan, Guang li; Han, Ying; Wu, Xiu hong; Wang, Xi jun

2013-11-01

Liuwei Dihuang Wan (LDW), a classic Chinese medicinal formula, has been used to improve or restore declined functions related to aging and geriatric diseases, such as impaired mobility, vision, hearing, cognition, and memory. It has attracted increasing attention as one of the most popular and valuable herbal medicines. However, the systematic analysis of the chemical constituents of LDW is difficult and thus has not been well established. In this paper, a rapid, sensitive, and reliable ultra-performance LC with ESI quadrupole TOF high-definition MS method with automated MetaboLynx analysis in positive and negative ion mode was established to characterize the chemical constituents of LDW. The analysis was performed on a Waters UPLC™ HSS T3 using a gradient elution system. MS/MS fragmentation behavior was proposed for aiding the structural identification of the components. Under the optimized conditions, a total of 50 peaks were tentatively characterized by comparing the retention time and MS data. It is concluded that a rapid and robust platform based on ultra-performance LC with ESI quadrupole TOF high-definition MS has been successfully developed for globally identifying multiple constituents of traditional Chinese medicine prescriptions. This is the first report on the systematic analysis of the chemical constituents of LDW. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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.

Improved detection and false alarm rejection for chemical vapors using passive hyperspectral imaging

NASA Astrophysics Data System (ADS)

Marinelli, William J.; Miyashiro, Rex; Gittins, Christopher M.; Konno, Daisei; Chang, Shing; Farr, Matt; Perkins, Brad

2013-05-01

Two AIRIS sensors were tested at Dugway Proving Grounds against chemical agent vapor simulants. The primary objectives of the test were to: 1) assess performance of algorithm improvements designed to reduce false alarm rates with a special emphasis on solar effects, and 3) evaluate performance in target detection at 5 km. The tests included 66 total releases comprising alternating 120 kg glacial acetic acid (GAA) and 60 kg triethyl phosphate (TEP) events. The AIRIS sensors had common algorithms, detection thresholds, and sensor parameters. The sensors used the target set defined for the Joint Service Lightweight Chemical Agent Detector (JSLSCAD) with TEP substituted for GA and GAA substituted for VX. They were exercised at two sites located at either 3 km or 5 km from the release point. Data from the tests will be presented showing that: 1) excellent detection capability was obtained at both ranges with significantly shorter alarm times at 5 km, 2) inter-sensor comparison revealed very comparable performance, 3) false alarm rates < 1 incident per 10 hours running time over 143 hours of sensor operations were achieved, 4) algorithm improvements eliminated both solar and cloud false alarms. The algorithms enabling the improved false alarm rejection will be discussed. The sensor technology has recently been extended to address the problem of detection of liquid and solid chemical agents and toxic industrial chemical on surfaces. The phenomenology and applicability of passive infrared hyperspectral imaging to this problem will be discussed and demonstrated.

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...

DEVELOPMENT OF AN IMPROVED SIMULATOR FOR CHEMICAL AND MICROBIAL IOR METHODS

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

Gary A. Pope; Kamy Sepehrnoori; Mojdeh Delshad

2001-10-01

This is the final report of a three-year research project on further development of a chemical and microbial improved oil recovery reservoir simulator. The objective of this research was to extend the capability of an existing simulator (UTCHEM) to improved oil recovery methods which use surfactants, polymers, gels, alkaline chemicals, microorganisms and foam as well as various combinations of these in both conventional and naturally fractured oil reservoirs. The first task was the addition of a dual-porosity model for chemical IOR in naturally fractured oil reservoirs. They formulated and implemented a multiphase, multicomponent dual porosity model for enhanced oil recoverymore » from naturally fractured reservoirs. The multiphase dual porosity model was tested against analytical solutions, coreflood data, and commercial simulators. The second task was the addition of a foam model. They implemented a semi-empirical surfactant/foam model in UTCHEM and validated the foam model by comparison with published laboratory data. The third task addressed several numerical and coding enhancements that will greatly improve its versatility and performance. Major enhancements were made in UTCHEM output files and memory management. A graphical user interface to set up the simulation input and to process the output data on a Windows PC was developed. New solvers for solving the pressure equation and geochemical system of equations were implemented and tested. A corner point grid geometry option for gridding complex reservoirs was implemented and tested. Enhancements of physical property models for both chemical and microbial IOR simulations were included in the final task of this proposal. Additional options for calculating the physical properties such as relative permeability and capillary pressure were added. A microbiological population model was developed and incorporated into UTCHEM. They have applied the model to microbial enhanced oil recovery (MEOR) processes by

Improved block copolymer domain dispersity on chemical patterns via homopolymer-blending and molecular transfer printing

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

Liu, Guoliang; Nealey, Paul F.

Herein we have investigated the domain width distributions of block copolymers and their ternary blends after directed assembly on chemically patterned surfaces with and without density multiplication. On chemical patterns with density multiplication, the width of the interpolated block copolymer domains was bimodal. Once blended with the corresponding homopolymers, the block copolymers exhibited unimodal distributions of domain width due to the redistribution of homopolymers in the block copolymer domains. When the block copolymers were blended with hydroxyl-terminated homopolymers, the homopolymers with functional end-groups healed the chemical patterns and facilitated the formation of nanostructures with further improved domain width distributions. Lastly,more » it is demonstrated that the block copolymers achieved the most improved domain width distributions when directed to assemble without density multiplication on one-to-one chemical patterns generated by molecular transfer printing.« less

Chemical analysis of bleach and hydroxide-based solutions after decontamination of the chemical warfare agent O-ethyl S-2-diisopropylaminoethyl methylphosphonothiolate (VX).

PubMed

Hopkins, F B; Gravett, M R; Self, A J; Wang, M; Chua, Hoe-Chee; Hoe-Chee, C; Lee, H S Nancy; Sim, N Lee Hoi; Jones, J T A; Timperley, C M; Riches, J R

2014-08-01

Detailed chemical analysis of solutions used to decontaminate chemical warfare agents can be used to support verification and forensic attribution. Decontamination solutions are amongst the most difficult matrices for chemical analysis because of their corrosive and potentially emulsion-based nature. Consequently, there are relatively few publications that report their detailed chemical analysis. This paper describes the application of modern analytical techniques to the analysis of decontamination solutions following decontamination of the chemical warfare agent O-ethyl S-2-diisopropylaminoethyl methylphosphonothiolate (VX). We confirm the formation of N,N-diisopropylformamide and N,N-diisopropylamine following decontamination of VX with hypochlorite-based solution, whereas they were not detected in extracts of hydroxide-based decontamination solutions by nuclear magnetic resonance (NMR) spectroscopy or gas chromatography-mass spectrometry. We report the electron ionisation and chemical ionisation mass spectroscopic details, retention indices, and NMR spectra of N,N-diisopropylformamide and N,N-diisopropylamine, as well as analytical methods suitable for their analysis and identification in solvent extracts and decontamination residues.

The Use of the Software MATLAB To Improve Chemical Engineering Education.

ERIC Educational Resources Information Center

Damatto, T.; Maegava, L. M.; Filho, R. Maciel

In all the Brazilian Universities involved with the project "Prodenge-Reenge", the main objective is to improve teaching and learning procedures for the engineering disciplines. The Chemical Engineering College of Campinas State University focused its effort on the use of engineering softwares. The work developed by this project has…

Improved ADM1 model for anaerobic digestion process considering physico-chemical reactions.

PubMed

Zhang, Yang; Piccard, Sarah; Zhou, Wen

2015-11-01

The "Anaerobic Digestion Model No. 1" (ADM1) was modified in the study by improving the bio-chemical framework and integrating a more detailed physico-chemical framework. Inorganic carbon and nitrogen balance terms were introduced to resolve the discrepancies in the original bio-chemical framework between the carbon and nitrogen contents in the degraders and substrates. More inorganic components and solids precipitation processes were included in the physico-chemical framework of ADM1. The modified ADM1 was validated with the experimental data and used to investigate the effects of calcium ions, magnesium ions, inorganic phosphorus and inorganic nitrogen on anaerobic digestion in batch reactor. It was found that the entire anaerobic digestion process might exist an optimal initial concentration of inorganic nitrogen for methane gas production in the presence of calcium ions, magnesium ions and inorganic phosphorus. Copyright © 2015 Elsevier Ltd. All rights reserved.

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.

Nonradiological chemical pathway analysis and identification of chemicals of concern for environmental monitoring at the Hanford Site

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

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 themore » 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.« less

Novel Nanotechnology of TiO2 Improves Physical-Chemical and Biological Properties of Glass Ionomer Cement

PubMed Central

Cibim, Daniela Dellosso; Saito, Miki Taketomi; Giovani, Priscila Alves; Borges, Ana Flávia Sanches; Pecorari, Vanessa Gallego Arias; Gomes, Orisson Ponce; Nociti-Junior, Francisco Humberto

2017-01-01

The aim of this study was to assess the performance of glass ionomer cement (GIC) added with TiO2 nanotubes. TiO2 nanotubes [3%, 5%, and 7% (w/w)] were incorporated into GIC's (Ketac Molar EasyMix™) powder component, whereas unblended powder was used as control. Physical-chemical-biological analysis included energy dispersive spectroscopy (EDS), surface roughness (SR), Knoop hardness (SH), fluoride-releasing analysis, cytotoxicity, cell morphology, and extracellular matrix (ECM) composition. Parametric or nonparametric ANOVA were used for statistical comparisons (α ≤ 0.05). Data analysis revealed that EDS only detected Ti at the 5% and 7% groups and that GIC's physical-chemical properties were significantly improved by the addition of 5% TiO2 as compared to 3% and GIC alone. Furthermore, regardless of TiO2 concentration, no significant effect was found on SR, whereas GIC-containing 7% TiO2 presented decreased SH values. Fluoride release lasted longer for the 5% and 7% TiO2 groups, and cell morphology/spreading and ECM composition were found to be positively affected by TiO2 at 5%. In conclusion, in the current study, nanotechnology incorporated in GIC affected ECM composition and was important for the superior microhardness and fluoride release, suggesting its potential for higher stress-bearing site restorations. PMID:28611845

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...

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

Improving CRISPR–Cas specificity with chemical modifications in single-guide RNAs

PubMed Central

Ryan, Daniel E; Taussig, David; Steinfeld, Israel; Phadnis, Smruti M; Lunstad, Benjamin D; Singh, Madhurima; Vuong, Xuan; Okochi, Kenji D; McCaffrey, Ryan; Olesiak, Magdalena; Roy, Subhadeep; Yung, Chong Wing; Curry, Bo; Sampson, Jeffrey R; Dellinger, Douglas J

2018-01-01

Abstract CRISPR systems have emerged as transformative tools for altering genomes in living cells with unprecedented ease, inspiring keen interest in increasing their specificity for perfectly matched targets. We have developed a novel approach for improving specificity by incorporating chemical modifications in guide RNAs (gRNAs) at specific sites in their DNA recognition sequence (‘guide sequence’) and systematically evaluating their on-target and off-target activities in biochemical DNA cleavage assays and cell-based assays. Our results show that a chemical modification (2′-O-methyl-3′-phosphonoacetate, or ‘MP’) incorporated at select sites in the ribose-phosphate backbone of gRNAs can dramatically reduce off-target cleavage activities while maintaining high on-target performance, as demonstrated in clinically relevant genes. These findings reveal a unique method for enhancing specificity by chemically modifying the guide sequence in gRNAs. Our approach introduces a versatile tool for augmenting the performance of CRISPR systems for research, industrial and therapeutic applications. PMID:29216382

Laser applications to chemical analysis: an introduction by the feature editors

NASA Astrophysics Data System (ADS)

Jeffries, Jay B.; Ramsey, J. Michael; Lucht, Robert P.

1995-06-01

This issue of Applied Optics features papers on the application of laser technology to chemical analysis. Many of the contributions, although not all, result from papers presented at the Fourth OSA Topical Meeting on Laser Applications to Chemical Analysis, which was held at Jackson Hole, Wyoming, March, 1994. This successful meeting, with nearly one hundred participants, continued the tradition of earlier LACA meetings to focus on the optical science of laser-based measurements of temperature and trace chemical assays in a wide variety of practical applications.

ANALYSIS OF SAMPLES FROM TANK 5F CHEMICAL CLEANING

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

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 themore » 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

Identifying geochemical processes using End Member Mixing Analysis to decouple chemical components for mixing ratio calculations

NASA Astrophysics Data System (ADS)

Pelizardi, Flavia; Bea, Sergio A.; Carrera, Jesús; Vives, Luis

2017-07-01

Mixing calculations (i.e., the calculation of the proportions in which end-members are mixed in a sample) are essential for hydrological research and water management. However, they typically require the use of conservative species, a condition that may be difficult to meet due to chemical reactions. Mixing calculation also require identifying end-member waters, which is usually achieved through End Member Mixing Analysis (EMMA). We present a methodology to help in the identification of both end-members and such reactions, so as to improve mixing ratio calculations. The proposed approach consists of: (1) identifying the potential chemical reactions with the help of EMMA; (2) defining decoupled conservative chemical components consistent with those reactions; (3) repeat EMMA with the decoupled (i.e., conservative) components, so as to identify end-members waters; and (4) computing mixing ratios using the new set of components and end-members. The approach is illustrated by application to two synthetic mixing examples involving mineral dissolution and cation exchange reactions. Results confirm that the methodology can be successfully used to identify geochemical processes affecting the mixtures, thus improving the accuracy of mixing ratios calculations and relaxing the need for conservative species.

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.

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.

Method of manipulating the chemical properties of water to improve the effectiveness of a desired chemical process

DOEpatents

Hawthorne, Steven B.; Miller, David J.; Yang, Yu; Lagadec, Arnaud Jean-Marie

1999-01-01

The method of the present invention is adapted to manipulate the chemical properties of water in order to improve the effectiveness of a desired chemical process. The method involves heating the water in the vessel to subcritical temperatures between 100.degree. to 374.degree. C. while maintaining sufficient pressure to the water to maintain the water in the liquid state. Various physiochemical properties of the water can be manipulated including polarity, solute solubility, surface tension, viscosity, and the disassociation constant. The method of the present invention has various uses including extracting organics from solids and semisolids such as soil, selectively extracting desired organics from nonaqueous liquids, selectively separating organics using sorbent phases, enhancing reactions by controlling the disassociation constant of water, cleaning waste water, and removing organics from water using activated carbon or other suitable sorbents.

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.

IMPROVING THE ENVIRONMENTAL PERFORMANCE OF CHEMICAL PROCESSES THROUGH THE USE OF INFORMATION TECHNOLOGY

EPA Science Inventory

Efforts are currently underway at the USEPA to develop information technology applications to improve the environmental performance of the chemical process industry. These efforts include the use of genetic algorithms to optimize different process options for minimal environmenta...

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.

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.

Improving CRISPR-Cas specificity with chemical modifications in single-guide RNAs.

PubMed

Ryan, Daniel E; Taussig, David; Steinfeld, Israel; Phadnis, Smruti M; Lunstad, Benjamin D; Singh, Madhurima; Vuong, Xuan; Okochi, Kenji D; McCaffrey, Ryan; Olesiak, Magdalena; Roy, Subhadeep; Yung, Chong Wing; Curry, Bo; Sampson, Jeffrey R; Bruhn, Laurakay; Dellinger, Douglas J

2018-01-25

CRISPR systems have emerged as transformative tools for altering genomes in living cells with unprecedented ease, inspiring keen interest in increasing their specificity for perfectly matched targets. We have developed a novel approach for improving specificity by incorporating chemical modifications in guide RNAs (gRNAs) at specific sites in their DNA recognition sequence ('guide sequence') and systematically evaluating their on-target and off-target activities in biochemical DNA cleavage assays and cell-based assays. Our results show that a chemical modification (2'-O-methyl-3'-phosphonoacetate, or 'MP') incorporated at select sites in the ribose-phosphate backbone of gRNAs can dramatically reduce off-target cleavage activities while maintaining high on-target performance, as demonstrated in clinically relevant genes. These findings reveal a unique method for enhancing specificity by chemically modifying the guide sequence in gRNAs. Our approach introduces a versatile tool for augmenting the performance of CRISPR systems for research, industrial and therapeutic applications. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

Improving food safety within the dairy chain: an application of conjoint analysis.

PubMed

Valeeva, N I; Meuwissen, M P M; Lansink, A G J M Oude; Huirne, R B M

2005-04-01

This study determined the relative importance of attributes of food safety improvement in the production chain of fluid pasteurized milk. The chain was divided into 4 blocks: "feed" (compound feed production and its transport), "farm" (dairy farm), "dairy processing" (transport and processing of raw milk, delivery of pasteurized milk), and "consumer" (retailer/catering establishment and pasteurized milk consumption). The concept of food safety improvement focused on 2 main groups of hazards: chemical (antibiotics and dioxin) and microbiological (Salmonella, Escherichia coli, Mycobacterium paratuberculosis, and Staphylococcus aureus). Adaptive conjoint analysis was used to investigate food safety experts' perceptions of the attributes' importance. Preference data from individual experts (n = 24) on 101 attributes along the chain were collected in a computer-interactive mode. Experts perceived the attributes from the "feed" and "farm" blocks as being more vital for controlling the chemical hazards; whereas the attributes from the "farm" and "dairy processing" were considered more vital for controlling the microbiological hazards. For the chemical hazards, "identification of treated cows" and "quality assurance system of compound feed manufacturers" were considered the most important attributes. For the microbiological hazards, these were "manure supply source" and "action in salmonellosis and M. paratuberculosis cases". The rather high importance of attributes relating to quality assurance and traceability systems of the chain participants indicates that participants look for food safety assurance from the preceding participants. This information has substantial decision-making implications for private businesses along the chain and for the government regarding the food safety improvement of fluid pasteurized milk.

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.

Finding the patterns in complex specimens by improving the acquisition and analysis of x-ray spectromicroscopy data

NASA Astrophysics Data System (ADS)

Lerotic, Mirna

Soft x-ray spectromicroscopy provides spectral data on the chemical speciation of light elements at sub-100 nanometer spatial resolution. The high resolution imaging places a strong demand on the microscope stability and on the reproducibility of the scanned image field, and the volume of data necessitates the need for improved data analysis methods. This dissertation concerns two developments in extending the capability of soft x-ray transmission microscopes to carry out studies of chemical speciation at high spatial resolution. One development involves an improvement in x-ray microscope instrumentation: a new Stony Brook scanning transmission x-ray microscope which incorporates laser interferometer feedback in scanning stage positions. The interferometer is used to control the position between the sample and focusing optics, and thus improve the stability of the system. A second development concerns new analysis methods for the study of chemical speciation of complex specimens, such as those in biological and environmental science studies. When all chemical species in a specimen are known and separately characterized, existing approaches can be used to measure the concentration of each component at each pixel. In other cases (such as often occur in biology or environmental science), where the specimen may be too complicated or provide at least some unknown spectral signatures, other approaches must be used. We describe here an approach that uses principal component analysis (similar to factor analysis) to orthogonalize and noise-filter spectromicroscopy data. We then use cluster analysis (a form of unsupervised pattern matching) to classify pixels according to spectral similarity, to extract representative, cluster-averaged spectra with good signal-to-noise ratio, and to obtain gradations of concentration of these representative spectra at each pixel. The method is illustrated with a simulated data set of organic compounds, and a mixture of lutetium in hematite

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.

Chemical Analysis of the Dyes Used in Navy Green and Yellow Colored Smokes .

DTIC Science & Technology

1986-01-31

RD-RI69 478 CHEMICAL ANALYSIS OF THE DYES USED IN NAVY OREEN AND 11 YELLOW COLORED SNOKES(U) NAVAL WEAPONS SUP POR T CENTER CRANE IN APPLIED SCIENCES...NWSC/CR/RDTR-271 00 CHEMICAL ANALYSIS OF THE DYES USED IN NAVY GREEN AND YELLOW COLORED SMOKES Anton Chin Naval Weapons Support Center Applied Sciences...62765 SF65-559 559-691 20392 TITLE (Iint/ude Sec uritE C/assitication) CHEMICAL ANALYSIS OF THE DYES USED IN NAVY GREEN AND YELLOW COLORED SMOKES 1.1

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/.

CERENA: ChEmical REaction Network Analyzer—A Toolbox for the Simulation and Analysis of Stochastic Chemical Kinetics

PubMed Central

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/. PMID:26807911

Methodology for national risk analysis and prioritization of toxic industrial chemicals.

PubMed

Taxell, Piia; Engström, Kerstin; Tuovila, Juha; Söderström, Martin; Kiljunen, Harri; Vanninen, Paula; Santonen, Tiina

2013-01-01

The identification of chemicals that pose the greatest threat to human health from incidental releases is a cornerstone in public health preparedness for chemical threats. The present study developed and applied a methodology for the risk analysis and prioritization of industrial chemicals to identify the most significant chemicals that pose a threat to public health in Finland. The prioritization criteria included acute and chronic health hazards, physicochemical and environmental hazards, national production and use quantities, the physicochemical properties of the substances, and the history of substance-related incidents. The presented methodology enabled a systematic review and prioritization of industrial chemicals for the purpose of national public health preparedness for chemical incidents.

Analysis of Pfizer compounds in EPA's ToxCast chemicals-assay space.

PubMed

Shah, Falgun; Greene, Nigel

2014-01-21

The U.S. Environmental Protection Agency (EPA) launched the ToxCast program in 2007 with the goal of evaluating high-throughput in vitro assays to prioritize chemicals that need toxicity testing. Their goal was to develop predictive bioactivity signatures for toxic compounds using a set of in vitro assays and/or in silico properties. In 2009, Pfizer joined the ToxCast initiative by contributing 52 compounds with preclinical and clinical data for profiling across the multiple assay platforms available. Here, we describe the initial analysis of the Pfizer subset of compounds within the ToxCast chemical (n = 1814) and in vitro assay (n = 486) space. An analysis of the hit rate of Pfizer compounds in the ToxCast assay panel allowed us to focus our mining of assays potentially most relevant to the attrition of our compounds. We compared the bioactivity profile of Pfizer compounds to other compounds in the ToxCast chemical space to gain insights into common toxicity pathways. Additionally, we explored the similarity in the chemical and biological spaces between drug-like compounds and environmental chemicals in ToxCast and compared the in vivo profiles of a subset of failed pharmaceuticals having high similarity in both spaces. We found differences in the chemical and biological spaces of pharmaceuticals compared to environmental chemicals, which may question the applicability of bioactivity signatures developed exclusively based on the latter to drug-like compounds if used without prior validation with the ToxCast Phase-II chemicals. Finally, our analysis has allowed us to identify novel interactions for our compounds in particular with multiple nuclear receptors that were previously not known. This insight may help us to identify potential liabilities with future novel compounds.

Near-miss incident management in the chemical process industry.

PubMed

Phimister, James R; Oktem, Ulku; Kleindorfer, Paul R; Kunreuther, Howard

2003-06-01

This article provides a systematic framework for the analysis and improvement of near-miss programs in the chemical process industries. Near-miss programs improve corporate environmental, health, and safety (EHS) performance through the identification and management of near misses. Based on more than 100 interviews at 20 chemical and pharmaceutical facilities, a seven-stage framework has been developed and is presented herein. The framework enables sites to analyze their own near-miss programs, identify weak management links, and implement systemwide improvements.

Toward improved analysis of concentration data: Embracing nondetects.

PubMed

Shoari, Niloofar; Dubé, Jean-Sébastien

2018-03-01

Various statistical tests on concentration data serve to support decision-making regarding characterization and monitoring of contaminated media, assessing exposure to a chemical, and quantifying the associated risks. However, the routine statistical protocols cannot be directly applied because of challenges arising from nondetects or left-censored observations, which are concentration measurements below the detection limit of measuring instruments. Despite the existence of techniques based on survival analysis that can adjust for nondetects, these are seldom taken into account properly. A comprehensive review of the literature showed that managing policies regarding analysis of censored data do not always agree and that guidance from regulatory agencies may be outdated. Therefore, researchers and practitioners commonly resort to the most convenient way of tackling the censored data problem by substituting nondetects with arbitrary constants prior to data analysis, although this is generally regarded as a bias-prone approach. Hoping to improve the interpretation of concentration data, the present article aims to familiarize researchers in different disciplines with the significance of left-censored observations and provides theoretical and computational recommendations (under both frequentist and Bayesian frameworks) for adequate analysis of censored data. In particular, the present article synthesizes key findings from previous research with respect to 3 noteworthy aspects of inferential statistics: estimation of descriptive statistics, hypothesis testing, and regression analysis. Environ Toxicol Chem 2018;37:643-656. © 2017 SETAC. © 2017 SETAC.

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.

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.

A Simulated Peer-Assessment Approach to Improving Student Performance in Chemical Calculations

ERIC Educational Resources Information Center

Scott, Fraser J.

2014-01-01

This paper describes the utility of using simulated, rather than real, student solutions to problems within a peer-assessment setting and whether this approach can be used as a means of improving performance in chemical calculations. The study involved a small cohort of students, of two levels, who carried out a simulated peer-assessment as a…

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

Chiral symmetry restoration at finite temperature and chemical potential in the improved ladder approximation

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

Taniguchi, Y.; Yoshida, Y.

1997-02-01

The chiral symmetry of QCD is studied at finite temperature and chemical potential using the Schwinger-Dyson equation in the improved ladder approximation. We calculate three order parameters: the vacuum expectation value of the quark bilinear operator, the pion decay constant, and the quark mass gap. We have a second order phase transition at the temperature T{sub c}=169 MeV along the zero chemical potential line, and a first order phase transition at the chemical potential {mu}{sub c}=598 MeV along the zero temperature line. We also calculate the critical exponents of the three order parameters. {copyright} {ital 1997} {ital The American Physicalmore » Society}« less

Self-directed questions to improve students' ability in solving chemical problems

NASA Astrophysics Data System (ADS)

Sanjaya, Rahmat Eko; Muna, Khairiatul; Suharto, Bambang; Syahmani

2017-12-01

Students' ability in solving chemical problems is seen from their ability to solve chemicals' non-routine problems. It is due to learning faced directly on non-routine problems will generate a meaningful learning for students. Observations in Banjarmasin Public High School 1 (SMA Negeri 1 Banjarmasin) showed that students did not give the expected results when they were given the non-routine problems. Learning activities by emphasizing problem solving was implemented based on the existence of knowledge about cognition and regulation of cognition. Both of these elements are components of metacognition. The self-directed question is a strategy that involves metacognition in solving chemical problems. This research was carried out using classroom action research design in two cycles. Each cycle consists of four stages: planning, action, observation and reflection. The subjects were 34 students of grade XI-4 at majoring science (IPA) of SMA Negeri 1 Banjarmasin. The data were collected using tests of the students' ability in problem solving and non-tests instrument to know the process of implementation of the actions. Data were analyzed with descriptivequantitativeand qualitative analysis. The ability of students in solving chemical problems has increased from an average of 37.96 in cycle I became 61.83 in cycle II. Students' ability to solve chemical problems is viewed based on their ability to answer self-directed questions. Students' ability in comprehension questions increased from 73.04 in the cycle I became 96.32 in cycle II. Connection and strategic questions increased from 54.17 and 16.50 on cycle I became 63.73 and 55.23 on cycle II respectively. In cycle I, reflection questions were 26.96 and elevated into 36.27 in cycle II. The self-directed questions have the ability to help students to solve chemical problems through metacognition questions. Those questions guide students to find solutions in solving chemical problems.

Improving lead adsorption through chemical modification of wheat straw by lactic acid

NASA Astrophysics Data System (ADS)

Mu, Ruimin; Wang, Minxiang; Bu, Qingwei; Liu, Dong; Zhao, Yanli

2018-01-01

This work describes the creation of a new cellulosic material derived from wheat straw modified by lactic acid for adsorption of lead in aqueous solution, called 0.3LANS (the concentration of the lactic acid were 0.3mol/L). Batch experiments were conducted to study the effects of initial pH value, contact time, adsorbent dose, initial concentration and temperature. Fourier transform infrared (FTIR), Elemental analysis, BET surface area and Scanning electron micrographs (SEM) analysis were used to investigate the chemical modification. Adsorption isotherm models namely, Langmuir, Freundlich were used to analyse the equilibrium data, and the Langmuir isotherm model provided the best correlation, means that the adsorption was chemical monolayer adsorption and the adsorption capacity qm was increased with increasing temperature, and reached 51.49mg/g for 0.3LANS at 35°C, showing adsorption was exothermic.

Application of Solid Phase Microextraction Coupled with Gas Chromatography/Mass Spectrometry as a Rapid Method for Field Sampling and Analysis of Chemical Warfare Agents and Toxic Industrial Chemicals

DTIC Science & Technology

2003-01-01

PHASE MICROEXTRACTION COUPLED WITH GAS CHROMATOGRAPHY/MASS SPECTROMETRY AS A RAPID METHOD FOR FIELD SAMPLING AND ANALYSIS OF CHEMICAL WARFARE AGENTS...SAMPLING AND ANALYSIS OF CHEMICAL WARFARE AGENTS AND TOXIC INDUSTRIAL CHEMICALS 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6...GAS CHROMATOGRAPHY/MASS SPECTROMETRY AS A RAPID METHOD FOR FIELD SAMPLING AND ANALYSIS OF CHEMICAL WARFARE AGENTS AND TOXIC INDUSTRIAL CHEMICALS

Improving integrative searching of systems chemical biology data using semantic annotation.

PubMed

Chen, Bin; Ding, Ying; Wild, David J

2012-03-08

Systems chemical biology and chemogenomics are considered critical, integrative disciplines in modern biomedical research, but require data mining of large, integrated, heterogeneous datasets from chemistry and biology. We previously developed an RDF-based resource called Chem2Bio2RDF that enabled querying of such data using the SPARQL query language. Whilst this work has proved useful in its own right as one of the first major resources in these disciplines, its utility could be greatly improved by the application of an ontology for annotation of the nodes and edges in the RDF graph, enabling a much richer range of semantic queries to be issued. We developed a generalized chemogenomics and systems chemical biology OWL ontology called Chem2Bio2OWL that describes the semantics of chemical compounds, drugs, protein targets, pathways, genes, diseases and side-effects, and the relationships between them. The ontology also includes data provenance. We used it to annotate our Chem2Bio2RDF dataset, making it a rich semantic resource. Through a series of scientific case studies we demonstrate how this (i) simplifies the process of building SPARQL queries, (ii) enables useful new kinds of queries on the data and (iii) makes possible intelligent reasoning and semantic graph mining in chemogenomics and systems chemical biology. Chem2Bio2OWL is available at http://chem2bio2rdf.org/owl. The document is available at http://chem2bio2owl.wikispaces.com.

Chemical probes for analysis of carbonylated proteins: a review

PubMed Central

Yan, Liang-Jun; Forster, Michael J.

2010-01-01

Protein carbonylation is a major form of protein oxidation and is widely used as an indicator of oxidative stress. Carbonyl groups do not have distinguishing UV or visible, spectrophotometric absorbance/fluorescence characteristics and thus their detection and quantification can only be achieved using specific chemical probes. In this paper, we review the advantages and disadvantages of several chemical probes that have been and are still being used for protein carbonyl analysis. These probes include 2, 4-dinitrophenylhydazine (DNPH), tritiated sodium borohydride ([3H]NaBH4), biotin-containing probes, and fluorescence probes. As our discussions lean toward gel-based approaches, utilizations of these probes in 2D gel-based proteomic analysis of carbonylated proteins are illustrated where applicable. Analysis of carbonylated proteins by ELISA, immunofluorescent imaging, near infrared fluorescence detection, and gel-free proteomic approaches are also discussed where appropriate. Additionally, potential applications of blue native gel electrophoresis as a tool for first dimensional separation in 2D gel-based analysis of carbonylated proteins are discussed as well. PMID:20732835

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.

METHOD OF CHEMICAL ANALYSIS FOR OIL SHALE WASTES

EPA Science Inventory

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 per...

A novel method to measure conspicuous facial pores using computer analysis of digital-camera-captured images: the effect of glycolic acid chemical peeling.

PubMed

Kakudo, Natsuko; Kushida, Satoshi; Tanaka, Nobuko; Minakata, Tatsuya; Suzuki, Kenji; Kusumoto, Kenji

2011-11-01

Chemical peeling is becoming increasingly popular for skin rejuvenation in dermatological esthetic surgery. Conspicuous facial pores are one of the most frequently encountered skin problems in women of all ages. This study was performed to analyze the effectiveness of reducing conspicuous facial pores using glycolic acid chemical peeling (GACP) based on a novel computer analysis of digital-camera-captured images. GACP was performed a total of five times at 2-week intervals in 22 healthy women. Computerized image analysis of conspicuous, open, and darkened facial pores was performed using the Robo Skin Analyzer CS 50. The number of conspicuous facial pores decreased significantly in 19 (86%) of the 22 subjects, with a mean improvement rate of 34.6%. The number of open pores decreased significantly in 16 (72%) of the subjects, with a mean improvement rate of 11.0%. The number of darkened pores decreased significantly in 18 (81%) of the subjects, with a mean improvement rate of 34.3%. GACP significantly reduces the number of conspicuous facial pores. The Robo Skin Analyzer CS 50 is useful for the quantification and analysis of 'pore enlargement', a subtle finding in dermatological esthetic surgery. © 2011 John Wiley & Sons A/S.

Genome-wide Escherichia coli stress response and improved tolerance towards industrially relevant chemicals.

PubMed

Rau, Martin Holm; Calero, Patricia; Lennen, Rebecca M; Long, Katherine S; Nielsen, Alex T

2016-10-13

Economically viable biobased production of bulk chemicals and biofuels typically requires high product titers. During microbial bioconversion this often leads to product toxicity, and tolerance is therefore a critical element in the engineering of production strains. Here, a systems biology approach was employed to understand the chemical stress response of Escherichia coli, including a genome-wide screen for mutants with increased fitness during chemical stress. Twelve chemicals with significant production potential were selected, consisting of organic solvent-like chemicals (butanol, hydroxy-γ-butyrolactone, 1,4-butanediol, furfural), organic acids (acetate, itaconic acid, levulinic acid, succinic acid), amino acids (serine, threonine) and membrane-intercalating chemicals (decanoic acid, geraniol). The transcriptional response towards these chemicals revealed large overlaps of transcription changes within and between chemical groups, with functions such as energy metabolism, stress response, membrane modification, transporters and iron metabolism being affected. Regulon enrichment analysis identified key regulators likely mediating the transcriptional response, including CRP, RpoS, OmpR, ArcA, Fur and GadX. These regulators, the genes within their regulons and the above mentioned cellular functions therefore constitute potential targets for increasing E. coli chemical tolerance. Fitness determination of genome-wide transposon mutants (Tn-seq) subjected to the same chemical stress identified 294 enriched and 336 depleted mutants and experimental validation revealed up to 60 % increase in mutant growth rates. Mutants enriched in several conditions contained, among others, insertions in genes of the Mar-Sox-Rob regulon as well as transcription and translation related gene functions. The combination of the transcriptional response and mutant screening provides general targets that can increase tolerance towards not only single, but multiple chemicals.

Next Generation Surfactants for Improved Chemical Flooding Technology

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

Laura Wesson; Prapas Lohateeraparp; Jeffrey Harwell

2012-05-31

The principle objective of this project was to characterize and test current and next generation high performance surfactants for improved chemical flooding technology, focused on reservoirs in the Pennsylvanian-aged (Penn) sands. In order to meet this objective the characteristic curvatures (Cc) of twenty-eight anionic surfactants selected for evaluation for use in chemical flooding formulations were determined. The Cc values ranged from -6.90 to 2.55 with the majority having negative values. Crude oil samples from nine Penn sand reservoirs were analyzed for several properties pertinent to surfactant formulation for EOR application. These properties included equivalent alkane carbon numbers, total acid numbers,more » and viscosity. The brine samples from these same reservoirs were analyzed for several cations and for total dissolved solids. Surfactant formulations were successfully developed for eight reservoirs by the end of the project period. These formulations were comprised of a tertiary mixture of anionic surfactants. The identities of these surfactants are considered proprietary, but suffice to say the surfactants in each mixture were comprised of varying chemical structures. In addition to the successful development of surfactant formulations for EOR, there were also two successful single-well field tests conducted. There are many aspects that must be considered in the development and implementation of effective surfactant formulations. Taking into account these other aspects, there were four additional studies conducted during this project. These studies focused on the effect of the stability of surfactant formulations in the presence of polymers with an associated examination of polymer rheology, the effect of the presence of iron complexes in the brine on surfactant stability, the potential use of sacrificial agents in order to minimize the loss of surfactant to adsorption, and the effect of electrolytes on surfactant adsorption. In these last four

Analysis of chemical constituents in Cistanche species.

PubMed

Jiang, Yong; Tu, Peng-Fei

2009-03-13

Species of the genus of Cistanche (Rou Cong Rong in Chinese) are perennial parasite herbs, and are mainly distributed in arid lands and warm deserts. As a superior tonic for the treatment of kidney deficiency, impotence, female infertility, morbid leucorrhea, profuse metrorrhagia and senile constipation, Cistanche herbs earned the honor of "Ginseng of the desert". Recently, there has been increasing scientific attention on Herba Cistanche for its remarkable bioactivities including antioxidation, neuroprotection, and anti-aging. The chemical constituents of Cistanche plants mainly include volatile oils and non-volatile phenylethanoid glycosides (PhGs), iridoids, lignans, alditols, oligosaccharides and polysaccharides. Pharmacological studies show that PhGs are the main active components for curing kidney deficiency, antioxidation and neuroprotection; galactitol and oligosaccharides are the representatives for the treatment of senile constipation, while polysaccharides are responsible for improving body immunity. In this paper, the advances on the chemical constituents of Cistanche plants and their corresponding analyses are reviewed.

Improving Physical Properties via C–H Oxidation: Chemical and Enzymatic Approaches

PubMed Central

Michaudel, Quentin; Journot, Guillaume; Regueiro-Ren, Alicia; Goswami, Animesh; Guo, Zhiwei; Tully, Thomas P.; Zou, Lufeng; Ramabhadran, Raghunath O.; Houk, Kendall N.

2014-01-01

Physicochemical properties constitute a key factor for the success of a drug candidate. Whereas many strategies to improve the physicochemical properties of small heterocycle-type leads exist, complex hydrocarbon skeletons are more challenging to derivatize due to the absence of functional groups. A variety of C–H oxidation methods have been explored on the betulin skeleton to improve the solubility of this very bioactive, yet poorly water soluble, natural product. Capitalizing on the innate reactivity of the molecule, as well as the few molecular handles present on the core, allowed for oxidations at different positions across the pentacyclic structure. Enzymatic oxidations afforded several orthogonal oxidations to chemical methods. Solubility measurements showed an enhancement for many of the synthesized compounds. PMID:25244630

Reduction and Uncertainty Analysis of Chemical Mechanisms Based on Local and Global Sensitivities

NASA Astrophysics Data System (ADS)

Esposito, Gaetano

identifying sources of uncertainty affecting relevant reaction pathways are usually addressed by resorting to Global Sensitivity Analysis (GSA) techniques. In particular, the most sensitive reactions controlling combustion phenomena are first identified using the Morris Method and then analyzed under the Random Sampling -- High Dimensional Model Representation (RS-HDMR) framework. The HDMR decomposition shows that 10% of the variance seen in the extinction strain rate of non-premixed flames is due to second-order effects between parameters, whereas the maximum concentration of acetylene, a key soot precursor, is affected by mostly only first-order contributions. Moreover, the analysis of the global sensitivity indices demonstrates that improving the accuracy of the reaction rates including the vinyl radical, C2H3, can drastically reduce the uncertainty of predicting targeted flame properties. Finally, the back-propagation of the experimental uncertainty of the extinction strain rate to the parameter space is also performed. This exercise, achieved by recycling the numerical solutions of the RS-HDMR, shows that some regions of the parameter space have a high probability of reproducing the experimental value of the extinction strain rate between its own uncertainty bounds. Therefore this study demonstrates that the uncertainty analysis of bulk flame properties can effectively provide information on relevant chemical reactions.

SWOT analysis for safer carriage of bulk liquid chemicals in tankers.

PubMed

Arslan, Ozcan; Er, Ismail Deha

2008-06-15

The application of strengths, weaknesses, opportunities and threats (SWOT) analysis to formulation of strategy concerned with the safe carriage of bulk liquid chemicals in maritime tankers was examined in this study. A qualitative investigation using SWOT analysis has been implemented successfully for ships that are designed to carry liquid chemicals in bulk. The originality of this study lies in the use of SWOT analysis as a management tool to formulate strategic action plans for ship management companies, ship masters and officers for the carriage of dangerous goods in bulk. With this transportation-based SWOT analysis, efforts were made to explore the ways and means of converting possible threats into opportunities, and changing weaknesses into strengths; and strategic plans of action were developed for safer tanker operation.

There Is Still Room for Improvement: Presentation of a Neutral Borosilicate Glass with Improved Chemical Stability for Parenteral Packaging.

PubMed

Boltres, Bettine; Tratzky, Stephan; Kass, Christof; Eichholz, Rainer; Naß, Peter

2016-01-01

For pharmaceutical parenteral packaging the glass compositions have always been either Type I borosilicate or Type III soda-lime glass. As both the compositions and certain chemical and physical properties are mandated by international standards, there has not been room for any changes. However, by applying only minor adjustments, a borosilicate glass was developed that showed improved chemical stability. The chemical composition is still in the range of currently used borosilicate glasses, which makes it a Type I glass according to all current pharmacopeia. A study was performed on glass vials comparing the new glass with the standard FIOLAX(®) and two other publicly available glasses. In an extraction study with water at 121 °C the new glass showed the highest chemical stability with the lowest amount of extractables. In an accelerated ageing study, which was done with water, phosphate, and carbonate buffer at 40 °C for 12 months, the new glass also proved to have the lowest amount of leachables. In this article the new glass and the results from the studies are presented, showing the reader how much of an effect can be attained with only minor adjustments if the scientific fundamentals are clear. The pharmaceutical market has been quite constant and risk-oriented due to the high impact on the safety of the patient. As any change necessitates a complicated change process, this has, in consequence, lead the industry to resist changing the parenteral primary packaging material for decades. The main glasses have either been Type I borosilicate or Type III soda-lime glass. On the other hand, a combination of improved inspection systems and the development of more sensitive biologically based drugs has elevated the standards for parental packaging materials. For example, the measurement of extractables and leachables from the packaging material steadily came into focus. In this article, a new glass is presented that still belongs to the group of Type I borosilicate

[Relativity of commercial specification of Menthae Herba based on chemical analysis].

PubMed

Ye, Dan; Zhao, Ming; Shao, Yang; Ouyang, Zhen; Peng, Hua-sheng; Han Bang-xing; Zhang, Wei-wan-qi; Gu, Xue-mei

2015-01-01

In order to compare the differences of 35 Menthae Herba samples collected on the market and at producing areas, the contents of six total terpenoids, the essential oil and chromatographic fingerprints were analyzed, which provided evidences for drawing up the commodity specifications and grading criteria of Menthae Herba. GC-MS method was used to analyze the chemical constituents of 35 different samples. The chromatographic fingerprints obtained by using GC were then evaluated by similarity analysis, hierarchical clustering analysis and principal component analysis. The relativity between the content of six terpenoids and the essential oil were studied. In this study, the chemical profiles of 35 samples from different producing areas had significant disparity. All samples collected in the report could be categorized into four chemical types, L-menthol, pulegone, carvone and L-menthone, but the chemical profiles had no relationship with the areas. The chromatographic fingerprints of the samples from different types were dissimilar, while the different producing areas were difficult to be separated. It was indicated that the content of volatile oil was positively correlated with the content of L-menthol and the sum of six total terpenoids. The content of the essential oil, L-menthol and the sum of six total terpenoids of Menthae Herba were considered as one of the commercial specifications and grading criteria. These results in the research could be helpful to draw up the commercial specification and grading criteria of Menthae Herba from a view of chemical information.

Chemical Industry Analysis Brief

EIA Publications

2005-01-01

The chemical industries are a cornerstone of the U.S. economy, converting raw materials such as oil, natural gas, air, water, metals, and minerals into thousands of various products. Chemicals are key materials for producing an extensive assortment of consumer goods.

Taking Multiple Exposure Into Account Can Improve Assessment of Chemical Risks.

PubMed

Clerc, Frédéric; Bertrand, Nicolas Jean Hyacinthe; La Rocca, Bénédicte

2017-12-15

During work, operators may be exposed to several chemicals simultaneously. Most exposure assessment approaches only determine exposure levels for each substance individually. However, such individual-substance approaches may not correctly estimate the toxicity of 'cocktails' of chemicals, as the toxicity of a cocktail may differ from the toxicity of substances on their own. This study presents an approach that can better take into account multiple exposure when assessing chemical risks. Almost 30000 work situations, monitored between 2005 and 2014 and recorded in two French databases, were analysed using MiXie software. The algorithms employed in MiXie can identify toxicological classes associated with several substances, based on the additivity of the selected effects of each substance. The results of our retrospective analysis show that MiXie was able to identify almost 20% more potentially hazardous situations than identified using a single-substance approach. It therefore appears essential to review the ways in which multiple exposure is taken into account during risk assessment. © The Author(s) 2017. Published by Oxford University Press on behalf of the British Occupational Hygiene Society.

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.

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

Chemical analysis and antihyperglycemic activity of an original extract from burdock root (Arctium lappa).

PubMed

Tousch, Didier; Bidel, Luc P R; Cazals, Guillaume; Ferrare, Karine; Leroy, Jeremy; Faucanié, Marie; Chevassus, Hugues; Tournier, Michel; Lajoix, Anne-Dominique; Azay-Milhau, Jacqueline

2014-08-06

In the present study, we obtained a dried burdock root extract (DBRE) rich in caffeoylquinic acids derivatives. We performed the chemical characterization of DBRE and explored its antihyperglycemic potential in both in vitro and in vivo experiments. Chemical analysis of DBRE using LC-MS and GC-MS revealed the presence of a great majority of dicaffeoylquinic acid derivatives (75.4%) of which 1,5-di-O-caffeoyl-4-O-maloylquinic acid represents 44% of the extract. In the in vitro experiments, DBRE is able to increase glucose uptake in cultured L6 myocytes and to decrease glucagon-induced glucose output from rat isolated hepatocytes together with a reduction of hepatic glucose 6-phosphatase activity. DBRE did not increase insulin secretion in the INS-1 pancreatic β-cell line. In vivo, DBRE improves glucose tolerance both after intraperitoneal and oral subchronic administration. In conclusion, our data demonstrate that DBRE constitutes an original set of caffeoylquinic acid derivatives displaying antihyperglycemic properties.

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

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.

Evidence-Based Approaches to Improving Chemical Equilibrium Instruction

ERIC Educational Resources Information Center

Davenport, Jodi L.; Leinhardt, Gaea; Greeno, James; Koedinger, Kenneth; Klahr, David; Karabinos, Michael; Yaron, David J.

2014-01-01

Two suggestions for instruction in chemical equilibrium are presented, along with the evidence that supports these suggestions. The first is to use diagrams to connect chemical reactions to the effects of reactions on concentrations. The second is the use of the majority and minority species (M&M) strategy to analyze chemical equilibrium…

An Improved, Automated Whole-Air Sampler and VOC Analysis System: Results from SONGNEX 2015

NASA Astrophysics Data System (ADS)

Lerner, B. M.; Gilman, J.; Tokarek, T. W.; Peischl, J.; Koss, A.; Yuan, B.; Warneke, C.; Isaacman-VanWertz, G. A.; Sueper, D.; De Gouw, J. A.; Aikin, K. C.

2015-12-01

Accurate measurement of volatile organic compounds (VOCs) in the troposphere is critical for the understanding of emissions and physical and chemical processes that can impact both air quality and climate. Airborne VOC measurements have proven challenging due to the requirements of short sample collection times (=10 s) to maximize spatial resolution and sampling frequency and high sensitivity (pptv) to chemically diverse hydrocarbons, halocarbons, oxygen- and nitrogen-containing VOCs. NOAA ESRL CSD has built an improved whole air sampler (iWAS) which collects compressed ambient air samples in electropolished stainless steel canisters, based on the NCAR HAIS Advanced Whole Air Sampler [Atlas and Blake]. Post-flight chemical analysis is performed with a custom-built gas chromatograph-mass spectrometer system that pre-concentrates analyte cryostatically via a Stirling cooler, an electromechanical chiller which precludes the need for liquid nitrogen to reach trapping temperatures. For the 2015 Shale Oil and Natural Gas Nexus Study (SONGNEX), CSD conducted iWAS measurements on 19 flights aboard the NOAA WP-3D aircraft between March 19th and April 27th. Nine oil and natural gas production regions were surveyed during SONGNEX and more than 1500 air samples were collected and analyzed. For the first time, we employed real-time mapping of sample collection combined with live data from fast time-response measurements (e.g. ethane) for more uniform surveying and improved target plume sampling. Automated sample handling allowed for more than 90% of iWAS canisters to be analyzed within 96 hours of collection - for the second half of the campaign improved efficiencies reduced the median sample age at analysis to 36 hours. A new chromatography peak-fitting software package was developed to minimize data reduction time by an order of magnitude without a loss of precision or accuracy. Here we report mixing ratios for aliphatic and aromatic hydrocarbons (C2-C8) along with select

Software for analysis of chemical mixtures--composition, occurrence, distribution, and possible toxicity

USGS Publications Warehouse

Scott, Jonathon C.; Skach, Kenneth A.; Toccalino, Patricia L.

2013-01-01

The composition, occurrence, distribution, and possible toxicity of chemical mixtures in the environment are research concerns of the U.S. Geological Survey and others. The presence of specific chemical mixtures may serve as indicators of natural phenomena or human-caused events. Chemical mixtures may also have ecological, industrial, geochemical, or toxicological effects. Chemical-mixture occurrences vary by analyte composition and concentration. Four related computer programs have been developed by the National Water-Quality Assessment Program of the U.S. Geological Survey for research of chemical-mixture compositions, occurrences, distributions, and possible toxicities. The compositions and occurrences are identified for the user-supplied data, and therefore the resultant counts are constrained by the user’s choices for the selection of chemicals, reporting limits for the analytical methods, spatial coverage, and time span for the data supplied. The distribution of chemical mixtures may be spatial, temporal, and (or) related to some other variable, such as chemical usage. Possible toxicities optionally are estimated from user-supplied benchmark data. The software for the analysis of chemical mixtures described in this report is designed to work with chemical-analysis data files retrieved from the U.S. Geological Survey National Water Information System but can also be used with appropriately formatted data from other sources. Installation and usage of the mixture software are documented. This mixture software was designed to function with minimal changes on a variety of computer-operating systems. To obtain the software described herein and other U.S. Geological Survey software, visit http://water.usgs.gov/software/.

Solutions of the chemical kinetic equations for initially inhomogeneous mixtures.

NASA Technical Reports Server (NTRS)

Hilst, G. R.

1973-01-01

Following the recent discussions by O'Brien (1971) and Donaldson and Hilst (1972) of the effects of inhomogeneous mixing and turbulent diffusion on simple chemical reaction rates, the present report provides a more extensive analysis of when inhomogeneous mixing has a significant effect on chemical reaction rates. The analysis is then extended to the development of an approximate chemical sub-model which provides much improved predictions of chemical reaction rates over a wide range of inhomogeneities and pathological distributions of the concentrations of the reacting chemical species. In particular, the development of an approximate representation of the third-order correlations of the joint concentration fluctuations permits closure of the chemical sub-model at the level of the second-order moments of these fluctuations and the mean concentrations.

Chemical Analysis of Plants that Poison Livestock: Successes, Challenges, and Opportunities.

PubMed

Welch, Kevin D; Lee, Stephen T; Cook, Daniel; Gardner, Dale R; Pfister, James A

2018-04-04

Poisonous plants have a devastating impact on the livestock industry as well as human health. To fully understand the effects of poisonous plants, multiple scientific disciplines are required. Chemical analysis of plant secondary compounds is key to identifying the responsible toxins, characterizing their metabolism, and understanding their effects on animals and humans. In this review, we highlight some of the successes in studying poisonous plants and mitigating their toxic effects. We also highlight some of the remaining challenges and opportunities with regards to the chemical analysis of poisonous plants.

[Conversation analysis for improving nursing communication].

PubMed

Yi, Myungsun

2007-08-01

Nursing communication has become more important than ever before because quality of nursing services largely depends on the quality of communication in a very competitive health care environment. This article was to introduce ways to improve nursing communication using conversation analysis. This was a review study on conversation analysis, critically examining previous studies in nursing communication and interpersonal relationships. This study provided theoretical backgrounds and basic assumptions of conversation analysis which was influenced by ethnomethodology, phenomenology, and sociolinguistic. In addition, the characteristics and analysis methods of conversation analysis were illustrated in detail. Lastly, how conversation analysis could help improve communication was shown, by examining researches using conversation analysis not only for ordinary conversations but also for extraordinary or difficult conversations such as conversations between patients with dementia and their professional nurses. Conversation analysis can help in improving nursing communication by providing various structures and patterns as well as prototypes of conversation, and by suggesting specific problems and problem-solving strategies in communication.

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…

SEM Imaging and Chemical Analysis of Aerosol Particles from Surface and Hi-altitudes in New Jersey.

NASA Astrophysics Data System (ADS)

Bandamede, M.; Boaggio, K.; Bancroft, L.; Hurler, K.; Magee, N. B.

2016-12-01

We report on Scanning Electron Microscopy analysis of aerosol particle morphology and chemistry. The work includes the first comparative SEM analysis of aerosol particles captured by balloon at high altitude. The particles were acquired in an urban/suburban environment in central New-Jersey. Particles were sampled from near the surface using ambient air filtration and at high-altitudes using a novel balloon-borne instrument (ICE-Ball, see abstract by K. Boaggio). Particle images and 3D geometry are acquired by a Hitachi SU-5000 SEM, with resolution to approximately 3 nm. Elemental analysis on particles is provided by Energy Dispersive X-Ray Spectroscopy (EDS, EDAX, Inc.). Uncoated imaging is conducted in low vacuum within the variable-pressure SEM, which provides improved detection and analysis of light-element compositions including Carbon. Preliminary results suggest that some similar particle types and chemical species are sampled at both surface and high-altitude. However, as expected, particle morphologies, concentrations, chemistry, and apparent origin vary significantly at different altitudes and under different atmospheric flow regimes. Improved characterization of high-altitude aerosol particles, and differences from surface particulate composition, may advance inputs for atmospheric cloud and radiation models.

Improving physical properties via C-H oxidation: chemical and enzymatic approaches.

PubMed

Michaudel, Quentin; Journot, Guillaume; Regueiro-Ren, Alicia; Goswami, Animesh; Guo, Zhiwei; Tully, Thomas P; Zou, Lufeng; Ramabhadran, Raghunath O; Houk, Kendall N; Baran, Phil S

2014-11-03

Physicochemical properties constitute a key factor for the success of a drug candidate. Whereas many strategies to improve the physicochemical properties of small heterocycle-type leads exist, complex hydrocarbon skeletons are more challenging to derivatize because of the absence of functional groups. A variety of C-H oxidation methods have been explored on the betulin skeleton to improve the solubility of this very bioactive, yet poorly water-soluble, natural product. Capitalizing on the innate reactivity of the molecule, as well as the few molecular handles present on the core, allowed oxidations at different positions across the pentacyclic structure. Enzymatic oxidations afforded several orthogonal oxidations to chemical methods. Solubility measurements showed an enhancement for many of the synthesized compounds. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Chromatographic speciation of Cr(III)-species, inter-species equilibrium isotope fractionation and improved chemical purification strategies for high-precision isotope analysis

PubMed Central

Larsen, K.K.; Wielandt, D.; Schiller, M.; Bizzarro, M.

2016-01-01

Chromatographic purification of chromium (Cr), which is required for high-precision isotope analysis, is complicated by the presence of multiple Cr-species with different effective charges in the acid digested sample aliquots. The differing ion exchange selectivity and sluggish reaction rates of these species can result in incomplete Cr recovery during chromatographic purification. Because of large mass-dependent inter-species isotope fractionation, incomplete recovery can affect the accuracy of high-precision Cr isotope analysis. Here, we demonstrate widely differing cation distribution coefficients of Cr(III)-species (Cr3+, CrCl2+ and CrCl2+) with equilibrium mass-dependent isotope fractionation spanning a range of ~1‰/amu and consistent with theory. The heaviest isotopes partition into Cr3+, intermediates in CrCl2+ and the lightest in CrCl2+/CrCl3°. Thus, for a typical reported loss of ~25% Cr (in the form of Cr3+) through chromatographic purification, this translates into 185 ppm/amu offset in the stable Cr isotope ratio of the residual sample. Depending on the validity of the mass-bias correction during isotope analysis, this further results in artificial mass-independent effects in the mass-bias corrected 53Cr/52Cr (μ53 Cr* of 5.2 ppm) and 54Cr/52Cr (μ54Cr* of 13.5 ppm) components used to infer chronometric and nucleosynthetic information in meteorites. To mitigate these fractionation effects, we developed strategic chemical sample pre-treatment procedures that ensure high and reproducible Cr recovery. This is achieved either through 1) effective promotion of Cr3+ by >5 days exposure to HNO3 —H2O2 solutions at room temperature, resulting in >~98% Cr recovery for most types of sample matrices tested using a cationic chromatographic retention strategy, or 2) formation of Cr(III)-Cl complexes through exposure to concentrated HCl at high temperature (>120 °C) for several hours, resulting in >97.5% Cr recovery using a chromatographic elution strategy that

Photoemission analysis of chemically modified TlBr surfaces for improved radiation detectors

NASA Astrophysics Data System (ADS)

Nelson, A. J.; Lee, J.-S.; Stanford, J. A.; Grant, W. K.; Voss, L. F.; Beck, P. R.; Graff, R. T.; Swanberg, E. L.; Conway, A. M.; Nikolic, R. J.; Payne, S. A.; Kim, H.; Cirignano, L. J.; Shah, K.

2013-09-01

Device-grade TlBr was subjected to various chemical treatments used in room temperature radiation detector fabrication to determine the resulting surface composition and electronic structure. Samples of as polished TlBr were treated separately with 2%Br:MeOH, 10%HF, 10%HCl and 96%SOCl2 solutions. High-resolution photoemission measurements on the valence band electronic structure and Tl 4f, Br 3d, Cl 2p and S 2p core lines were used to evaluate surface chemistry. Results suggest anion substitution at the surface with subsequent shallow heterojunction formation. Surface chemistry and valence band electronic structure were further correlated with the goal of optimizing the long-term stability and radiation response.

Hydrogen fluoride (HF) substance flow analysis for safe and sustainable chemical industry.

PubMed

Kim, Junbeum; Hwang, Yongwoo; Yoo, Mijin; Chen, Sha; Lee, Ik-Mo

2017-11-01

In this study, the chemical substance flow of hydrogen fluoride (hydrofluoric acid, HF) in domestic chemical industries in 2014 was analyzed in order to provide a basic material and information for the establishment of organized management system to ensure safety during HF applications. A total of 44,751 tons of HF was made by four domestic companies (in 2014); import amount was 95,984 tons in 2014 while 21,579 tons of HF was imported in 2005. The export amount of HF was 2180 tons, of which 2074 ton (China, 1422 tons, U.S. 524 tons, and Malaysia, 128 tons) was exported for the manufacturing of semiconductors. Based on the export and import amounts, it can be inferred that HF was used for manufacturing semiconductors. The industries applications of 161,123 tons of HF were as follows: manufacturing of basic inorganic chemical substance (27,937 tons), manufacturing of other chemical products such as detergents (28,208 tons), manufacturing of flat display (24,896 tons), and manufacturing of glass container package (22,002 tons). In this study, an analysis of the chemical substance flow showed that HF was mainly used in the semiconductor industry as well as glass container manufacturing. Combined with other risk management tools and approaches in the chemical industry, the chemical substance flow analysis (CSFA) can be a useful tool and method for assessment and management. The current CSFA results provide useful information for policy making in the chemical industry and national systems. Graphical abstract Hydrogen fluoride chemical substance flows in 2014 in South Korea.

Improving the analysis of NMR spectra tracking pH-induced conformational changes: removing artefacts of the electric field on the NMR chemical shift.

PubMed

Kukić, Predrag; Farrell, Damien; Søndergaard, Chresten R; Bjarnadottir, Una; Bradley, John; Pollastri, Gianluca; Nielsen, Jens Erik

2010-03-01

pH-induced chemical shift perturbations (CSPs) can be used to study pH-dependent conformational transitions in proteins. Recently, an elegant principal component analysis (PCA) algorithm was developed and used to study the pH-dependent structural transitions in bovine beta-lactoglobulin (betaLG) by analyzing its NMR pH-titration spectra. Here, we augment this analysis method by filtering out changes in the NMR chemical shift that stem from effects that are electrostatic in nature. Specifically, we examine how many CSPs can be explained by purely electrostatic effects arising from titrational events in betaLG. The results show that around 20% of the amide nuclei CSPs in betaLG originate exclusively from "through-space" electric field effects. A PCA of NMR data where electric field artefacts have been removed gives a different picture of the pH-dependent structural transitions in betaLG. The method implemented here is well suited to be applied on a whole range of proteins, which experience at least one pH-dependent conformational change. Proteins 2010. (c) 2009 Wiley-Liss, Inc.

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.

The influence of chemical methods (acid modification) on elephant foot yam flour to improve physical and chemical quality on processed food

NASA Astrophysics Data System (ADS)

Paramita, Octavianti; Wahyuningsih, Ansori, Muhammad

2018-03-01

This study was aimed at improving the physicochemical quality of elephant foot yam flour in Gunungpati, Semarang by acid modification. The utilization of elephant foot yam flour in several processed food was also discussed in this study. The flour of the experimental result discussed in this study was expected to become a reference for the manufacturers of elephant foot yam flour and its processed food in Gunungpati. This study modified the elephant foot yam flour using acid modification method. The physical and chemical quality of each elephant foot yam flour of the experimental result sample were assessed using proximate analysis. The resulting tuber flour weighed 50 grams and the soaked in acid solution with various concentrations 5 %, 10 % and 15 % with soaking duration 30, 60 and 90 minutes at temperature 35 °C. The resulting suspension was washed 3 times, filtered and then dried by cabinet dryer using 46 °C for 2 days. The dried flour was sifted with a 80 mesh sieve. Chemical test was conducted after elephant foot yam was acid modification to determine changes in the quality flour: test levels of protein, fat, crude fiber content, moisture content, ash content and starch content. In addition, color tests and granular test on elephant foot yam flour were also conducted. The acid modification as chemical treatment on elephant foot yam flour in this study was able to change the functional properties of elephant foot yam flour towards a better processing characterized by a brighter color (L = 80, a = 8 and b = 12), the hydrolysis of polysaccharides flour into shorter chain (flour content decreased to 72%), the expansion of granules in elephant foot yam resulting in a process - ready flour, and better monolayer water content of 11%. The content of protein and fiber on the elephant foot yam flour also can be maintained at a level of 8% and 1.9% levels.

Improving subjective pattern recognition in chemical senses through reduction of nonlinear effects in evaluation of sparse data

NASA Astrophysics Data System (ADS)

Assadi, Amir H.; Rasouli, Firooz; Wrenn, Susan E.; Subbiah, M.

2002-11-01

Artificial neural network models are typically useful in pattern recognition and extraction of important features in large data sets. These models are implemented in a wide variety of contexts and with diverse type of input-output data. The underlying mathematics of supervised training of neural networks is ultimately tied to the ability to approximate the nonlinearities that are inherent in network"s generalization ability. The quality and availability of sufficient data points for training and validation play a key role in the generalization ability of the network. A potential domain of applications of neural networks is in analysis of subjective data, such as in consumer science, affective neuroscience and perception of chemical senses. In applications of ANN to subjective data, it is common to rely on knowledge of the science and context for data acquisition, for instance as a priori probabilities in the Bayesian framework. In this paper, we discuss the circumstances that create challenges for success of neural network models for subjective data analysis, such as sparseness of data and cost of acquisition of additional samples. In particular, in the case of affect and perception of chemical senses, we suggest that inherent ambiguity of subjective responses could be offset by a combination of human-machine expert. We propose a method of pre- and post-processing for blind analysis of data that that relies on heuristics from human performance in interpretation of data. In particular, we offer an information-theoretic smoothing (ITS) algorithm that optimizes that geometric visualization of multi-dimensional data and improves human interpretation of the input-output view of neural network implementations. The pre- and post-processing algorithms and ITS are unsupervised. Finally, we discuss the details of an example of blind data analysis from actual taste-smell subjective data, and demonstrate the usefulness of PCA in reduction of dimensionality, as well as ITS.

Analysis of the Precursors, Simulants and Degradation Products of Chemical Warfare Agents.

PubMed

Witkiewicz, Zygfryd; Neffe, Slawomir; Sliwka, Ewa; Quagliano, Javier

2018-09-03

Recent advances in analysis of precursors, simulants and degradation products of chemical warfare agents (CWA) are reviewed. Fast and reliable analysis of precursors, simulants and CWA degradation products is extremely important at a time, when more and more terrorist groups and radical non-state organizations use or plan to use chemical weapons to achieve their own psychological, political and military goals. The review covers the open source literature analysis after the time, when the chemical weapons convention had come into force (1997). The authors stated that during last 15 years increased number of laboratories are focused not only on trace analysis of CWA (mostly nerve and blister agents) in environmental and biological samples, but the growing number of research are devoted to instrumental analysis of precursors and degradation products of these substances. The identification of low-level concentration of CWA degradation products is often more important and difficult than the original CWA, because of lower level of concentration and a very large number of compounds present in environmental and biological samples. Many of them are hydrolysis products and are present in samples in the ionic form. For this reason, two or three instrumental methods are used to perform a reliable analysis of these substances.

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.

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.

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.

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.

Phthalic acid chemical probes synthesized for protein-protein interaction analysis.

PubMed

Liang, Shih-Shin; Liao, Wei-Ting; Kuo, Chao-Jen; Chou, Chi-Hsien; Wu, Chin-Jen; Wang, Hui-Min

2013-06-24

Plasticizers are additives that are used to increase the flexibility of plastic during manufacturing. However, in injection molding processes, plasticizers cannot be generated with monomers because they can peel off from the plastics into the surrounding environment, water, or food, or become attached to skin. Among the various plasticizers that are used, 1,2-benzenedicarboxylic acid (phthalic acid) is a typical precursor to generate phthalates. In addition, phthalic acid is a metabolite of diethylhexyl phthalate (DEHP). According to Gene_Ontology gene/protein database, phthalates can cause genital diseases, cardiotoxicity, hepatotoxicity, nephrotoxicity, etc. In this study, a silanized linker (3-aminopropyl triethoxyslane, APTES) was deposited on silicon dioxides (SiO2) particles and phthalate chemical probes were manufactured from phthalic acid and APTES-SiO2. These probes could be used for detecting proteins that targeted phthalic acid and for protein-protein interactions. The phthalic acid chemical probes we produced were incubated with epithelioid cell lysates of normal rat kidney (NRK-52E cells) to detect the interactions between phthalic acid and NRK-52E extracted proteins. These chemical probes interacted with a number of chaperones such as protein disulfide-isomerase A6, heat shock proteins, and Serpin H1. Ingenuity Pathways Analysis (IPA) software showed that these chemical probes were a practical technique for protein-protein interaction analysis.

Benchmarking of Improved DPAC Transient Deflagration Analysis Code

DOE PAGES

Laurinat, James E.; Hensel, Steve J.

2017-09-27

The deflagration pressure analysis code (DPAC) has been upgraded for use in modeling hydrogen deflagration transients. The upgraded code is benchmarked using data from vented hydrogen deflagration tests conducted at the HYDRO-SC Test Facility at the University of Pisa. DPAC originally was written to calculate peak pressures for deflagrations in radioactive waste storage tanks and process facilities at the Savannah River Site. Upgrades include the addition of a laminar flame speed correlation for hydrogen deflagrations and a mechanistic model for turbulent flame propagation, incorporation of inertial effects during venting, and inclusion of the effect of water vapor condensation on vesselmore » walls. In addition, DPAC has been coupled with chemical equilibrium with applications (CEA), a NASA combustion chemistry code. The deflagration tests are modeled as end-to-end deflagrations. As a result, the improved DPAC code successfully predicts both the peak pressures during the deflagration tests and the times at which the pressure peaks.« less

Benchmarking of Improved DPAC Transient Deflagration Analysis Code

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

Laurinat, James E.; Hensel, Steve J.

The deflagration pressure analysis code (DPAC) has been upgraded for use in modeling hydrogen deflagration transients. The upgraded code is benchmarked using data from vented hydrogen deflagration tests conducted at the HYDRO-SC Test Facility at the University of Pisa. DPAC originally was written to calculate peak pressures for deflagrations in radioactive waste storage tanks and process facilities at the Savannah River Site. Upgrades include the addition of a laminar flame speed correlation for hydrogen deflagrations and a mechanistic model for turbulent flame propagation, incorporation of inertial effects during venting, and inclusion of the effect of water vapor condensation on vesselmore » walls. In addition, DPAC has been coupled with chemical equilibrium with applications (CEA), a NASA combustion chemistry code. The deflagration tests are modeled as end-to-end deflagrations. As a result, the improved DPAC code successfully predicts both the peak pressures during the deflagration tests and the times at which the pressure peaks.« less

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

Diagnostic Chemical Analysis of Exhaled Human Breath Using a Novel Sub-Millimeter Spectroscopic Approach

NASA Astrophysics Data System (ADS)

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

2013-06-01

As many as 3000 chemicals are reported to be found in exhaled human breath. Many of these chemicals are linked to certain health conditions and environmental exposures. Present state of the art techniques used for analysis of exhaled human breath include mass spectrometry based methods, infrared spectroscopic sensors, electro chemical sensors and semiconductor oxide based testers. Some of these techniques are commercially available but are somewhat limited in their specificity and exhibit fairly high probability of false alarm. Here, we present the results of our most recent study which demonstrated a novel application of a terahertz high resolutions spectroscopic technique to the analysis of exhaled human breath, focused on detection of ethanol in the exhaled breath of a person which consumed an alcoholic drink. This technique possesses nearly ``absolute'' specificity and we demonstrated its ability to uniquely identify ethanol, methanol, and acetone in human breath. This project is now complete and we are looking to extend this method of chemical analysis of exhaled human breath to a broader range of chemicals in an attempt to demonstrate its potential for biomedical diagnostic purposes.

Possibility of successive SRXFA use along with chemical-spectral methods for palladium analysis in geological samples

NASA Astrophysics Data System (ADS)

Kislov, E. V.; Kulikov, A. A.; Kulikova, A. B.

1989-10-01

Samples of basit-ultrabasit rocks and NiCu ores of the Ioko-Dovyren and Chaya massifs were analysed by SRXFA and a chemical-spectral method. SRXFA perfectly satisfies the quantitative noble-metals analysis of ore-free rocks. Combination of SRXFA and chemical-spectral analysis has good prospects. After analysis of a great number of samples by SRXFA it is necessary to select samples which would show minimal and maximal results for the chemical-spectral method.

Naval Research Laboratory Industrial Chemical Analysis and Respiratory Filter Standards Development

DTIC Science & Technology

2017-09-29

Filter Standards Development September 29, 2017 Approved for public release; distribution is unlimited. Thomas E. suTTo Materials and Systems Branch...LIMITATION OF ABSTRACT Naval Research Laboratory Industrial Chemical Analysis and Respiratory Filter Standards Development Thomas E. Sutto Naval Research...approach, developed by NRL, is tested by examining the filter behavior against a number of chemicals to determine if the NRL approach resulted in the

Pretreatment and integrated analysis of spectral data reveal seaweed similarities based on chemical diversity.

PubMed

Wei, Feifei; Ito, Kengo; Sakata, Kenji; Date, Yasuhiro; Kikuchi, Jun

2015-03-03

Extracting useful information from high dimensionality and large data sets is a major challenge for data-driven approaches. The present study was aimed at developing novel integrated analytical strategies for comprehensively characterizing seaweed similarities based on chemical diversity. The chemical compositions of 107 seaweed and 2 seagrass samples were analyzed using multiple techniques, including Fourier transform infrared (FT-IR) and solid- and solution-state nuclear magnetic resonance (NMR) spectroscopy, thermogravimetry-differential thermal analysis (TG-DTA), inductively coupled plasma-optical emission spectrometry (ICP-OES), CHNS/O total elemental analysis, and isotope ratio mass spectrometry (IR-MS). The spectral data were preprocessed using non-negative matrix factorization (NMF) and NMF combined with multivariate curve resolution-alternating least-squares (MCR-ALS) methods in order to separate individual component information from the overlapping and/or broad spectral peaks. Integrated analysis of the preprocessed chemical data demonstrated distinct discrimination of differential seaweed species. Further network analysis revealed a close correlation between the heavy metal elements and characteristic components of brown algae, such as cellulose, alginic acid, and sulfated mucopolysaccharides, providing a componential basis for its metal-sorbing potential. These results suggest that this integrated analytical strategy is useful for extracting and identifying the chemical characteristics of diverse seaweeds based on large chemical data sets, particularly complicated overlapping spectral data.

Chemically bonded stationary phases that use synthetic hosts containing aromatic binding clefts: HPLC analysis of nitro-substituted polycyclic aromatic hydrocarbons.

PubMed Central

Zimmerman, S C; Saionz, K W; Zeng, Z

1993-01-01

The synthesis of hosts with improved binding affinities for nitroaromatic guests is described. Association constants for several host-guest complexes were measured in chloroform solution and ranged over three orders of magnitude. Two hosts were covalently linked to silica gel to produce chemically bonded stationary phases for HPLC. The use of these phases for HPLC analysis of nitro-substituted polycyclic aromatic hydrocarbons is discussed. PMID:8433981

Analysis of the influence of chemical treatment to the strength and surface roughness of FDM

NASA Astrophysics Data System (ADS)

Hambali, R. H.; Cheong, K. M.; Azizan, N.

2017-06-01

The applications of Additive Manufacturing (AM) technology have a greater functionality and wider range of application beyond an intention of prototyping. AM is the process of joining materials to form objects from Computer-Aided Design (CAD) models via layer upon layer process. One of AM technologies is the Fused Deposition Modelling (FDM), which use an extrusion method to create a part. FDM has been applied in many manufacturing applications includes an end-used parts. However, FDM tends to have bad surface quality due to staircase effect and post treatment is required. This chemical treatment is one of a way to improve the surface roughness of FDM fabricated parts. This method is one of economical and faster method. In order to enhance the surface finish of Acrylonitrile-Butadiene-Styrene (ABS) FDM parts by performing chemical treatment in an acetone solution as acetone has very low toxicity, high diffusion and low cost chemical solution. Therefore, the aim of this research is to investigate the influence of chemical treatment to the FDM used part in terms of surface roughness as well as the strength. In this project, ten specimens of standard ASTM D638 dogbone specimens have been fabricated using MOJO 3D printer. Five specimens from the dogbone were tested for surface roughness and tensile testing while another five were immersed in the chemical solution before the same testing. Based on results, the surface roughness of chemically treated dogbone has dramatically improved, compared to untreated dogbone with 97.2% of improvement. However, in term of strength, the tensile strength of dogbone is reduced 42.58% due to the rearrange of material properties and chemical effects to the joining of the filaments. In conclusion, chemical treatment is an economical and sustainable approach to enhance the surface quality of AM parts.

Crystal-Chemical Analysis Martian Minerals in 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.;

Improving chemical species tomography of turbulent flows using covariance estimation.

PubMed

Grauer, Samuel J; Hadwin, Paul J; Daun, Kyle J

2017-05-01

Chemical species tomography (CST) experiments can be divided into limited-data and full-rank cases. Both require solving ill-posed inverse problems, and thus the measurement data must be supplemented with prior information to carry out reconstructions. The Bayesian framework formalizes the role of additive information, expressed as the mean and covariance of a joint-normal prior probability density function. We present techniques for estimating the spatial covariance of a flow under limited-data and full-rank conditions. Our results show that incorporating a covariance estimate into CST reconstruction via a Bayesian prior increases the accuracy of instantaneous estimates. Improvements are especially dramatic in real-time limited-data CST, which is directly applicable to many industrially relevant experiments.

Simultaneous assimilation of satellite NO2, O3, CO, and HNO3 data for the analysis of the tropospheric chemical composition

NASA Astrophysics Data System (ADS)

Miyazaki, K.; Eskes, H.; Sudo, K.

2012-04-01

Carbon monoxide (CO) and nitrogen oxides (NOx) play an important role in tropospheric chemistry through their influences on the ozone and hydroxyl radical (OH). The simultaneous optimization of various chemical components is expected to improve the emission inversion through the better description of the chemical feedbacks in the NOx- and CO-chemistry. This study aims to reproduce chemical composition distributions in the troposphere by combining information obtained from multiple satellite data sets. The emissions of CO and NOx, together with the 3D concentration fields of all forecasted chemical species in the global CTM CHASER have been simultaneously optimized using the ensemble Kalman filter (EnKF) data assimilation technique, and NO2, O3, CO, and HNO3 data obtained from OMI, TES, MOPITT, and MLS satellite measurements. The performance is evaluated against independent data from ozone sondes, aircraft measurements, GOME-2, and SCIAMACHY satellite data. Observing System Experiments (OSEs) have been carried out. These OSEs quantify the relative importance of each data set on constraining the emissions and concentrations. We confirmed that the simultaneous data assimilation improved the agreement with these independent data sets. The combined analysis of multiple data sets by means of advanced data assimilation system can provide a useful framework for the air quality research.

An improved probit method for assessment of domino effect to chemical process equipment caused by overpressure.

PubMed

Mingguang, Zhang; Juncheng, Jiang

2008-10-30

Overpressure is one important cause of domino effect in accidents of chemical process equipments. Damage probability and relative threshold value are two necessary parameters in QRA of this phenomenon. Some simple models had been proposed based on scarce data or oversimplified assumption. Hence, more data about damage to chemical process equipments were gathered and analyzed, a quantitative relationship between damage probability and damage degrees of equipment was built, and reliable probit models were developed associated to specific category of chemical process equipments. Finally, the improvements of present models were evidenced through comparison with other models in literatures, taking into account such parameters: consistency between models and data, depth of quantitativeness in QRA.

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

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

Risk Analysis in Support of the Chemical Stockpile Disposal Program. Volume 1. Analysis

DTIC Science & Technology

1987-12-17

Analysis of Event Probability A-14 A.4.2 Analysis of Event Consequence A-14 A.4.2.1 Agent Release to Atmosphere A-14 A.4.2.2 Toxic P-lume Size A-16 A...Disposal Program (CSDP), which comprises several alternatives for carrying out the disposal effort (U.S. Army Toxic and Hazardous Materials Agency, 1986...or unavoidable accident or event could occur that would expose a nearby civilian population to these toxic chemicals. Such events could occur even

78 FR 48029 - Improving Chemical Facility Safety and Security

Federal Register 2010, 2011, 2012, 2013, 2014

2013-08-07

... responding to risks in chemical facilities (including during pre-inspection, inspection execution, post.... Sec. 2. Establishment of the Chemical Facility Safety and Security Working Group. (a) There is established a Chemical Facility Safety and Security Working Group (Working Group) co-chaired by the Secretary...

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.

Text Mining Effectively Scores and Ranks the Literature for Improving Chemical-Gene-Disease Curation at the Comparative Toxicogenomics Database

PubMed Central

Johnson, Robin J.; Lay, Jean M.; Lennon-Hopkins, Kelley; Saraceni-Richards, Cynthia; Sciaky, Daniela; Murphy, Cynthia Grondin; Mattingly, Carolyn J.

2013-01-01

The Comparative Toxicogenomics Database (CTD; http://ctdbase.org/) is a public resource that curates interactions between environmental chemicals and gene products, and their relationships to diseases, as a means of understanding the effects of environmental chemicals on human health. CTD provides a triad of core information in the form of chemical-gene, chemical-disease, and gene-disease interactions that are manually curated from scientific articles. To increase the efficiency, productivity, and data coverage of manual curation, we have leveraged text mining to help rank and prioritize the triaged literature. Here, we describe our text-mining process that computes and assigns each article a document relevancy score (DRS), wherein a high DRS suggests that an article is more likely to be relevant for curation at CTD. We evaluated our process by first text mining a corpus of 14,904 articles triaged for seven heavy metals (cadmium, cobalt, copper, lead, manganese, mercury, and nickel). Based upon initial analysis, a representative subset corpus of 3,583 articles was then selected from the 14,094 articles and sent to five CTD biocurators for review. The resulting curation of these 3,583 articles was analyzed for a variety of parameters, including article relevancy, novel data content, interaction yield rate, mean average precision, and biological and toxicological interpretability. We show that for all measured parameters, the DRS is an effective indicator for scoring and improving the ranking of literature for the curation of chemical-gene-disease information at CTD. Here, we demonstrate how fully incorporating text mining-based DRS scoring into our curation pipeline enhances manual curation by prioritizing more relevant articles, thereby increasing data content, productivity, and efficiency. PMID:23613709

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.

Chromatographic speciation of Cr(III)-species, inter-species equilibrium isotope fractionation and improved chemical purification strategies for high-precision isotope analysis.

PubMed

Larsen, K K; Wielandt, D; Schiller, M; Bizzarro, M

2016-04-22

Chromatographic purification of chromium (Cr), which is required for high-precision isotope analysis, is complicated by the presence of multiple Cr-species with different effective charges in the acid digested sample aliquots. The differing ion exchange selectivity and sluggish reaction rates of these species can result in incomplete Cr recovery during chromatographic purification. Because of large mass-dependent inter-species isotope fractionation, incomplete recovery can affect the accuracy of high-precision Cr isotope analysis. Here, we demonstrate widely differing cation distribution coefficients of Cr(III)-species (Cr(3+), CrCl(2+) and CrCl2(+)) with equilibrium mass-dependent isotope fractionation spanning a range of ∼1‰/amu and consistent with theory. The heaviest isotopes partition into Cr(3+), intermediates in CrCl(2+) and the lightest in CrCl2(+)/CrCl3°. Thus, for a typical reported loss of ∼25% Cr (in the form of Cr(3+)) through chromatographic purification, this translates into 185 ppm/amu offset in the stable Cr isotope ratio of the residual sample. Depending on the validity of the mass-bias correction during isotope analysis, this further results in artificial mass-independent effects in the mass-bias corrected (53)Cr/(52)Cr (μ(53)Cr* of 5.2 ppm) and (54)Cr/(52)Cr (μ(54)Cr* of 13.5 ppm) components used to infer chronometric and nucleosynthetic information in meteorites. To mitigate these fractionation effects, we developed strategic chemical sample pre-treatment procedures that ensure high and reproducible Cr recovery. This is achieved either through 1) effective promotion of Cr(3+) by >5 days exposure to HNO3H2O2 solutions at room temperature, resulting in >∼98% Cr recovery for most types of sample matrices tested using a cationic chromatographic retention strategy, or 2) formation of Cr(III)-Cl complexes through exposure to concentrated HCl at high temperature (>120 °C) for several hours, resulting in >97.5% Cr recovery using a

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.

Comprehensive chemical comparison of fuel composition and aerosol particles emitted from a ship diesel engine by gas chromatography atmospheric pressure chemical ionisation ultra-high resolution mass spectrometry with improved data processing routines.

PubMed

Rüger, Christopher P; Schwemer, Theo; Sklorz, Martin; O'Connor, Peter B; Barrow, Mark P; Zimmermann, Ralf

2017-02-01

The analysis of petrochemical materials and particulate matter originating from combustion sources remains a challenging task for instrumental analytical techniques. A detailed chemical characterisation is essential for addressing health and environmental effects. Sophisticated instrumentation, such as mass spectrometry coupled with chromatographic separation, is capable of a comprehensive characterisation, but needs advanced data processing methods. In this study, we present an improved data processing routine for the mass chromatogram obtained from gas chromatography hyphenated to atmospheric pressure chemical ionisation and ultra high resolution mass spectrometry. The focus of the investigation was the primary combustion aerosol samples, i.e. particulate matter extracts, as well as the corresponding fossil fuels fed to the engine. We demonstrate that utilisation of the entire transient and chromatographic information results in advantages including minimisation of ionisation artefacts and a reliable peak assignment. A comprehensive comparison of the aerosol and the feed fuel was performed by applying intensity weighted average values, compound class distribution and principle component analysis. Certain differences between the aerosol generated with the two feed fuels, diesel fuel and heavy fuel oil, as well as between the aerosol and the feed were revealed. For the aerosol from heavy fuel oil, oxidised species from the CHN and CHS class precursors of the feed were predominant, whereas the CHO x class is predominant in the combustion aerosol from light fuel oil. Furthermore, the complexity of the aerosol increases significantly compared to the feed and incorporating a higher chemical space. Coupling of atmospheric pressure chemical ionisation to gas chromatography was found to be a useful additional approach for characterisation of a combustion aerosol, especially with an automated utilisation of the information from the ultra-high resolution mass spectrometer

Environmental Chemicals in Urine and Blood: Improving Methods for Creatinine and Lipid Adjustment

PubMed Central

O’Brien, Katie M.; Upson, Kristen; Cook, Nancy R.; Weinberg, Clarice R.

2015-01-01

Background Investigators measuring exposure biomarkers in urine typically adjust for creatinine to account for dilution-dependent sample variation in urine concentrations. Similarly, it is standard to adjust for serum lipids when measuring lipophilic chemicals in serum. However, there is controversy regarding the best approach, and existing methods may not effectively correct for measurement error. Objectives We compared adjustment methods, including novel approaches, using simulated case–control data. Methods Using a directed acyclic graph framework, we defined six causal scenarios for epidemiologic studies of environmental chemicals measured in urine or serum. The scenarios include variables known to influence creatinine (e.g., age and hydration) or serum lipid levels (e.g., body mass index and recent fat intake). Over a range of true effect sizes, we analyzed each scenario using seven adjustment approaches and estimated the corresponding bias and confidence interval coverage across 1,000 simulated studies. Results For urinary biomarker measurements, our novel method, which incorporates both covariate-adjusted standardization and the inclusion of creatinine as a covariate in the regression model, had low bias and possessed 95% confidence interval coverage of nearly 95% for most simulated scenarios. For serum biomarker measurements, a similar approach involving standardization plus serum lipid level adjustment generally performed well. Conclusions To control measurement error bias caused by variations in serum lipids or by urinary diluteness, we recommend improved methods for standardizing exposure concentrations across individuals. Citation O’Brien KM, Upson K, Cook NR, Weinberg CR. 2016. Environmental chemicals in urine and blood: improving methods for creatinine and lipid adjustment. Environ Health Perspect 124:220–227; http://dx.doi.org/10.1289/ehp.1509693 PMID:26219104

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...

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

Variability of chemical analysis of reinforcing bar produced in Saudi Arabia

NASA Astrophysics Data System (ADS)

Salman, A.; Djavanroodi, F.

2018-04-01

In view of the importance and demanding roles of steel rebar’s in the reinforced concrete structures, accurate information on the properties of the steels is important at the design stage. In the steelmaking process, production variations in chemical composition are unavoidable. The aim of this work is to study the variability of the chemical composition of reinforcing steel produced throughout the Saudi Arabia and asses the quality of steel rebar’s acoording to ASTM A615. 68 samples of ASTM A615 Grade 60 from different manufacturers were collected and tested using the Spectrometer test to obtain Chemical Compositions. EasyFit (5.6) software is utilized to conducted statistical analysis. Chemical compositions distributions and, control charts are generated for the compositions. Results showed that some compositions are above the upper line of the control chart. Finally, the analyses show that less than 3% of the steel failed to meet minimum ASTM standards for chemical composition.

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.

Safer Chemicals Research

EPA Pesticide Factsheets

EPA's Chemical Safety research protects human health and the environment by evaluating chemicals for potential risk and providing tools and guidance for improved chemical production that supports a sustainable environment.

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.

Biological and chemical removal of Cr(VI) from waste water: cost and benefit analysis.

PubMed

Demir, Aynur; Arisoy, Münevver

2007-08-17

The objective of the present study is cost and benefit analysis of biological and chemical removal of hexavalent chromium [Cr(VI)] ions. Cost and benefit analysis were done with refer to two separate studies on removal of Cr(VI), one of heavy metals with a crucial role concerning increase in environmental pollution and disturbance of ecological balance, through biological adsorption and chemical ion-exchange. Methods of biological and chemical removal were compared with regard to their cost and percentage in chrome removal. According to the result of the comparison, cost per unit in chemical removal was calculated 0.24 euros and the ratio of chrome removal was 99.68%, whereas those of biological removal were 0.14 and 59.3% euros. Therefore, it was seen that cost per unit in chemical removal and chrome removal ratio were higher than those of biological removal method. In the current study where chrome removal is seen as immeasurable benefit in terms of human health and the environment, percentages of chrome removal were taken as measurable benefit and cost per unit of the chemicals as measurable cost.

Chemical preconcentrator

DOEpatents

Manginell, Ronald P.; Frye-Mason, Gregory C.

2001-01-01

A chemical preconcentrator is disclosed with applications to chemical sensing and analysis. The preconcentrator can be formed by depositing a resistive heating element (e.g. platinum) over a membrane (e.g. silicon nitride) suspended above a substrate. A coating of a sorptive material (e.g. a microporous hydrophobic sol-gel coating or a polymer coating) is formed on the suspended membrane proximate to the heating element to selective sorb one or more chemical species of interest over a time period, thereby concentrating the chemical species in the sorptive material. Upon heating the sorptive material with the resistive heating element, the sorbed chemical species are released for detection and analysis in a relatively high concentration and over a relatively short time period. The sorptive material can be made to selectively sorb particular chemical species of interest while not substantially sorbing other chemical species not of interest. The present invention has applications for use in forming high-sensitivity, rapid-response miniaturized chemical analysis systems (e.g. a "chem lab on a chip").

Improving the physico-chemical and sensory characteristics of camel meat burger patties using ginger extract and papain.

PubMed

Abdel-Naeem, Heba H S; Mohamed, Hussein M H

2016-08-01

The objective of the current study was to include tenderizing agents in the formulation of camel meat burger patties to improve the physico-chemical and sensory characteristics of the product. Camel meat burger patties were processed with addition of ginger extract (7%), papain (0.01%) and mixture of ginger extract (5%) and papain (0.005%) in addition to control. Addition of ginger, papain and their mixture resulted in significant (P<0.05) increase of the collagen solubility and sensory scores (juiciness, tenderness and overall acceptability) with significant (P<0.05) reduction of the shear force values. Ginger extract resulted in extensive fragmentation of myofibrils; however, papain extract caused noticeable destructive effect on connective tissue. Moreover, ginger and papain resulted in improvement of the lipid stability of treated burger patties during storage. Therefore, addition of ginger extract and papain powder during formulation of camel burger patties can improve their physico-chemical and sensory properties. Copyright © 2016 Elsevier Ltd. All rights reserved.

Global metabolic rewiring for improved CO2 fixation and chemical production in cyanobacteria

NASA Astrophysics Data System (ADS)

Kanno, Masahiro; Carroll, Austin L.; Atsumi, Shota

2017-03-01

Cyanobacteria have attracted much attention as hosts to recycle CO2 into valuable chemicals. Although cyanobacteria have been engineered to produce various compounds, production efficiencies are too low for commercialization. Here we engineer the carbon metabolism of Synechococcus elongatus PCC 7942 to improve glucose utilization, enhance CO2 fixation and increase chemical production. We introduce modifications in glycolytic pathways and the Calvin Benson cycle to increase carbon flux and redirect it towards carbon fixation. The engineered strain efficiently uses both CO2 and glucose, and produces 12.6 g l-1 of 2,3-butanediol with a rate of 1.1 g l-1 d-1 under continuous light conditions. Removal of native regulation enables carbon fixation and 2,3-butanediol production in the absence of light. This represents a significant step towards industrial viability and an excellent example of carbon metabolism plasticity.

Improving short-term air quality predictions over the U.S. using chemical data assimilation

NASA Astrophysics Data System (ADS)

Kumar, R.; Delle Monache, L.; Alessandrini, S.; Saide, P.; Lin, H. C.; Liu, Z.; Pfister, G.; Edwards, D. P.; Baker, B.; Tang, Y.; Lee, P.; Djalalova, I.; Wilczak, J. M.

2017-12-01

State and local air quality forecasters across the United States use air quality forecasts from the National Air Quality Forecasting Capability (NAQFC) at the National Oceanic and Atmospheric Administration (NOAA) as one of the key tools to protect the public from adverse air pollution related health effects by dispensing timely information about air pollution episodes. This project funded by the National Aeronautics and Space Administration (NASA) aims to enhance the decision-making process by improving the accuracy of NAQFC short-term predictions of ground-level particulate matter of less than 2.5 µm in diameter (PM2.5) by exploiting NASA Earth Science Data with chemical data assimilation. The NAQFC is based on the Community Multiscale Air Quality (CMAQ) model. To improve the initialization of PM2.5 in CMAQ, we developed a new capability in the community Gridpoint Statistical Interpolation (GSI) system to assimilate Terra/Aqua Moderate Resolution Imaging Spectroradiometer (MODIS) aerosol optical depth (AOD) retrievals in CMAQ. Specifically, we developed new capabilities within GSI to read/write CMAQ data, a forward operator that calculates AOD at 550 nm from CMAQ aerosol chemical composition and an adjoint of the forward operator that translates the changes in AOD to aerosol chemical composition. A generalized background error covariance program called "GEN_BE" has been extended to calculate background error covariance using CMAQ output. The background error variances are generated using a combination of both emissions and meteorological perturbations to better capture sources of uncertainties in PM2.5 simulations. The newly developed CMAQ-GSI system is used to perform daily 24-h PM2.5 forecasts with and without data assimilation from 15 July to 14 August 2014, and the resulting forecasts are compared against AirNOW PM2.5 measurements at 550 stations across the U. S. We find that the assimilation of MODIS AOD retrievals improves initialization of the CMAQ model

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.

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.

ISS Expeditions 16 Thru 20: Chemical Analysis Results for Potable Water

NASA Technical Reports Server (NTRS)

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

2010-01-01

This slide presentation reviews the results of the chemical analysis of the potable water supply from the International Space Station (ISS) expeditions 16 thru 20. Both Russian ground water and shuttle-transferred water are available for the use of the ISS crew's requirements. This is supplemented with condensate water and water form the Water Recovery System (WRS). An overview of the condensate H2O recovery system is given and the WRS is described and diagrammed. The water quality requirements, the handling, and analytical methods for the inorganic and organic tests are reviewed. The chemical analysis results for expeditions 16-20 archival water samples collected from the various water sources indicate that all of the ISS potable water supplies were acceptable for crew consumption.

Chemical information obtained from Auger depth profiles by means of advanced factor analysis (MLCFA)

NASA Astrophysics Data System (ADS)

De Volder, P.; Hoogewijs, R.; De Gryse, R.; Fiermans, L.; Vennik, J.

1993-01-01

The advanced multivariate statistical technique "maximum likelihood common factor analysis (MLCFA)" is shown to be superior to "principal component analysis (PCA)" for decomposing overlapping peaks into their individual component spectra of which neither the number of components nor the peak shape of the component spectra is known. An examination of the maximum resolving power of both techniques, MLCFA and PCA, by means of artificially created series of multicomponent spectra confirms this finding unambiguously. Substantial progress in the use of AES as a chemical-analysis technique is accomplished through the implementation of MLCFA. Chemical information from Auger depth profiles is extracted by investigating the variation of the line shape of the Auger signal as a function of the changing chemical state of the element. In particular, MLCFA combined with Auger depth profiling has been applied to problems related to steelcord-rubber tyre adhesion. MLCFA allows one to elucidate the precise nature of the interfacial layer of reaction products between natural rubber vulcanized on a thin brass layer. This study reveals many interesting chemical aspects of the oxi-sulfidation of brass undetectable with classical AES.

Improving analytical methods for protein-protein interaction through implementation of chemically inducible dimerization

PubMed Central

Andersen, Tonni Grube; Nintemann, Sebastian J.; Marek, Magdalena; Halkier, Barbara A.; Schulz, Alexander; Burow, Meike

2016-01-01

When investigating interactions between two proteins with complementary reporter tags in yeast two-hybrid or split GFP assays, it remains troublesome to discriminate true- from false-negative results and challenging to compare the level of interaction across experiments. This leads to decreased sensitivity and renders analysis of weak or transient interactions difficult to perform. In this work, we describe the development of reporters that can be chemically induced to dimerize independently of the investigated interactions and thus alleviate these issues. We incorporated our reporters into the widely used split ubiquitin-, bimolecular fluorescence complementation (BiFC)- and Förster resonance energy transfer (FRET)- based methods and investigated different protein-protein interactions in yeast and plants. We demonstrate the functionality of this concept by the analysis of weakly interacting proteins from specialized metabolism in the model plant Arabidopsis thaliana. Our results illustrate that chemically induced dimerization can function as a built-in control for split-based systems that is easily implemented and allows for direct evaluation of functionality. PMID:27282591

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

The paper discusses the production concept and efficiency of two new energy transmission and storage media intended to overcome the disadvantages of electricity as an overall energy carrier. These media are hydrogen produced by water-splitting and the chemical heat pipe. Hydrogen can be transported or stored, and burned as energy is needed, forming only water and thus obviating pollution problems. The chemical heat pipe envisions a system in which heat is stored as the heat of reaction in chemical species. The thermodynamic analysis of these two methods is discussed in terms of first-law and second-law efficiency. It is concluded that chemical heat pipes offer large advantages over thermochemical hydrogen generation schemes on a first-law efficiency basis except for the degradation of thermal energy in temperature thus providing a source of low-temperature (800 K) heat for process heat applications. On a second-law efficiency basis, hydrogen schemes are superior in that the amount of available work is greater as compared to chemical heat pipes.

Evaluation of Chemical Preparation on Insect Wing Shape for Geometric Morphometrics

PubMed Central

Lorenz, Camila; Suesdek, Lincoln

2013-01-01

Geometric morphometrics is an approach that has been increasingly applied in studies with insects. A limiting factor of this technique is that some mosquitoes have wings with dark spots or many scales, which jeopardizes the visualization of landmarks for morphometric analysis. Recently, in some studies, chemically treatment (staining) of the wings was used to improve the viewing of landmarks. In this study, we evaluated whether this method causes deformation of the wing veins and tested whether it facilitates the visualization of the most problematic landmarks. In addition, we tested whether mechanical removal of the scales was sufficient for this purpose. The results showed that the physical and chemical treatments are equally effective in improving visualization of the landmarks. The chemical method did not cause deformation of the wing. Thus, some of these treatments should be performed before beginning geometric morphometric analysis to avoid erroneous landmark digitizing. PMID:24019438

Data analysis of multi-laser standoff spectral identification of chemical and biological compounds

NASA Astrophysics Data System (ADS)

Farahi, R.; Zaharov, V.; Tetard, L.; Thundat, T.; Passian, A.

2013-06-01

With the availability of tunable broadband coherent sources that emit mid-infrared radiation with well-defined beam characteristics, spectroscopies that were traditionally not practical for standoff detection1 or for development of miniaturized infrared detectors2, 3 have renewed interest. While obtaining compositional information for objects from a distance remains a major challenge in chemical and biological sensing, recently we demonstrated that capitalizing on mid-infrared excitation of target molecules by using quantum cascade lasers and invoking a pump probe scheme can provide spectral fingerprints of substances from a variable standoff distance.3 However, the standoff data is typically associated with random fluctuations that can corrupt the fine spectral features and useful data. To process the data from standoff experiments toward better recognition we consider and apply two types of denoising techniques, namely, spectral analysis and Karhunen-Loeve Transform (KLT). Using these techniques, infrared spectral data have been effectively improved. The result of the analysis illustrates that KLT can be adapted as a powerful data denoising tool for the presented pump-probe infrared standoff spectroscopy.

Chemical Composition Analysis of Extracts from Ficus Hirta Using Supercritical Fluid

NASA Astrophysics Data System (ADS)

Deng, S. B.; Chen, J. P.; Chen, Y. Z.; Yu, C. Q.; Yang, Y.; Wu, S. H.; Chen, C. Z.

2018-05-01

Ficus hirta was extracted by supercritical carbon dioxide. The volatile chemical components of extracts were analyzed using gas chromatography-mass spectrometry (GC-MS). The percentage of products extracted by Supercritical Fluid Extraction(SFE) was 2.5%. Nineteen volatile compounds were identified. The main volatile components were Elemicin, Psoralen, Palmitic acid, Bergapten, α-Linolenic acid, Medicarpin, Retinoic Acid, Maackiain, and Squalene. The method is simple and quick, and can be used for the preliminary analysis of chemical constituents of supercritical extracts of Ficus hirta.

Global metabolic rewiring for improved CO2 fixation and chemical production in cyanobacteria.

PubMed

Kanno, Masahiro; Carroll, Austin L; Atsumi, Shota

2017-03-13

Cyanobacteria have attracted much attention as hosts to recycle CO 2 into valuable chemicals. Although cyanobacteria have been engineered to produce various compounds, production efficiencies are too low for commercialization. Here we engineer the carbon metabolism of Synechococcus elongatus PCC 7942 to improve glucose utilization, enhance CO 2 fixation and increase chemical production. We introduce modifications in glycolytic pathways and the Calvin Benson cycle to increase carbon flux and redirect it towards carbon fixation. The engineered strain efficiently uses both CO 2 and glucose, and produces 12.6 g l -1 of 2,3-butanediol with a rate of 1.1 g l -1  d -1 under continuous light conditions. Removal of native regulation enables carbon fixation and 2,3-butanediol production in the absence of light. This represents a significant step towards industrial viability and an excellent example of carbon metabolism plasticity.

Improvement of activity and stability of chloroperoxidase by chemical modification

PubMed Central

Liu, Jian-Zhong; Wang, Min

2007-01-01

Background Enzymes show relative instability in solvents or at elevated temperature and lower activity in organic solvent than in water. These limit the industrial applications of enzymes. Results In order to improve the activity and stability of chloroperoxidase, chloroperoxidase was modified by citraconic anhydride, maleic anhydride or phthalic anhydride. The catalytic activities, thermostabilities and organic solvent tolerances of native and modified enzymes were compared. In aqueous buffer, modified chloroperoxidases showed similar Km values and greater catalytic efficiencies kcat/Km for both sulfoxidation and oxidation of phenol compared to native chloroperoxidase. Of these modified chloroperoxidases, citraconic anhydride-modified chloroperoxidase showed the greatest catalytic efficiency in aqueous buffer. These modifications of chloroperoxidase increased their catalytic efficiencies for sulfoxidation by 12%~26% and catalytic efficiencies for phenol oxidation by 7%~53% in aqueous buffer. However, in organic solvent (DMF), modified chloroperoxidases had lower Km values and higher catalytic efficiencies kcat/Km than native chloroperoxidase. These modifications also improved their thermostabilities by 1~2-fold and solvent tolerances of DMF. CD studies show that these modifications did not change the secondary structure of chloroperoxidase. Fluorescence spectra proved that these modifications changed the environment of tryptophan. Conclusion Chemical modification of epsilon-amino groups of lysine residues of chloroperoxidase using citraconic anhydride, maleic anhydride or phthalic anhydride is a simple and powerful method to enhance catalytic properties of enzyme. The improvements of the activity and stability of chloroperoxidase are related to side chain reorientations of aromatics upon both modifications. PMID:17511866

Improved actuation strain of PDMS-based DEA materials chemically modified with softening agents

NASA Astrophysics Data System (ADS)

Biedermann, Miriam; Blümke, Martin; Wegener, Michael; Krüger, Hartmut

2015-04-01

Dielectric elastomer actuators (DEAs) are smart materials that gained much in interest particularly in recent years. One active field of research is the improvement of their properties by modification of their structural framework. The object of this work is to improve the actuation properties of polydimethylsiloxane (PDMS)-based DEAs by covalent incorporation of mono-vinyl-terminated low-molecular PDMS chains into the PDMS network. These low-molecular units act as a kind of softener within the PDMS network. The loose chain ends interfere with the network formation and lower the network's density. PDMS films with up to 50wt% of low-molecular PDMS additives were manufactured and the chemical, mechanical, electrical, and electromechanical properties of these novel materials were investigated.

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).

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

PubMed Central

Christensen, Anders S.; Elstner, Marcus; Cui, Qiang

2015-01-01

Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculated at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets. PMID:26328834

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

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

Christensen, Anders S., E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu; Cui, Qiang, E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu; Elstner, Marcus

Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculatedmore » at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets.« less

Greatly improved 3C-SiC p-n junction diodes grown by chemical vapor deposition

NASA Technical Reports Server (NTRS)

Neudeck, Philip G.; Larkin, David J.; Starr, Jonathan E.; Powell, J. A.; Salupo, Carl S.; Matus, Lawrence G.

1993-01-01

This paper reports the fabrication and initial electrical characterization of greatly improved 3C-SiC (beta-SiC) p-n junction diodes. These diodes, which were grown on commercially available 6H-SiC substrates by chemical vapor deposition, demonstrate rectification to -200 V at room temperature, representing a fourfold improvement in reported 3C-SiC diode blocking voltage. The reverse leakage currents and saturation current densities measured on these diodes also show significant improvement compared to previously reported 3C-SiC p-n junction diodes. When placed under sufficient forward bias, the diodes emit significantly bright green-yellow light. These results should lead to substantial advancements in 3C-SiC transistor performance.

Performance Objectives, Task Analysis, Learning Content, Content Limits, and Domain Referenced Tests for the Agricultural Chemicals Catalog. Final Report.

ERIC Educational Resources Information Center

Hamilton, William; And Others

This document contains Indiana agricultural chemicals curriculum materials based on the Vocational-Technical Education Consortium of States (VTECS) Agricultural Chemicals Catalog. It is intended to improve preparation of high school and adult students for handling and using agricultural chemicals and for jobs as chemical salespersons or chemical…

Traits and causes of environmental loss-related chemical accidents in China based on co-word analysis.

PubMed

Wu, Desheng; Song, Yu; Xie, Kefan; Zhang, Baofeng

2018-04-25

Chemical accidents are major causes of environmental losses and have been debated due to the potential threat to human beings and environment. Compared with the single statistical analysis, co-word analysis of chemical accidents illustrates significant traits at various levels and presents data into a visual network. This study utilizes a co-word analysis of the keywords extracted from the Web crawling texts of environmental loss-related chemical accidents and uses the Pearson's correlation coefficient to examine the internal attributes. To visualize the keywords of the accidents, this study carries out a multidimensional scaling analysis applying PROXSCAL and centrality identification. The research results show that an enormous environmental cost is exacted, especially given the expected environmental loss-related chemical accidents with geographical features. Meanwhile, each event often brings more than one environmental impact. Large number of chemical substances are released in the form of solid, liquid, and gas, leading to serious results. Eight clusters that represent the traits of these accidents are formed, including "leakage," "poisoning," "explosion," "pipeline crack," "river pollution," "dust pollution," "emission," and "industrial effluent." "Explosion" and "gas" possess a strong correlation with "poisoning," located at the center of visualization map.

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.

Vacuum Enhanced X-Ray Florescent Scanner Allows On-The-Spot Chemical Analysis

NASA Technical Reports Server (NTRS)

2004-01-01

Marshall Space Flight Center engineers have teamed with KeyMaster Technologies, Kennewick, Washington, to develop a portable vacuum analyzer that performs on-the-spot chemical analyses under field conditions, a task previously only possible in a chemical laboratory. The new capability is important not only to the aerospace industry, but holds potential for broad applications in any industry that depends on materials analysis, such as the automotive and pharmaceutical industries. Weighing in at a mere 4 pounds, the newly developed handheld vacuum X-ray fluorescent analyzer can identify and characterize a wide range of elements, and is capable of detecting chemical elements with low atomic numbers, such as sodium, aluminum and silicon. It is the only handheld product on the market with that capability. Aluminum alloy verification is of particular interest to NASA because vast amounts of high-strength aluminum alloys are used in the Space Shuttle propulsion system such as the External Tank, Main Engine, and Solid Rocket Boosters. This capability promises to be a boom to the aerospace community because of unique requirements, for instance, the need to analyze Space Shuttle propulsion systems on the launch pad. Those systems provide the awe-inspiring rocket power that propels the Space Shuttle from Earth into orbit in mere minutes. The scanner development also marks a major improvement in the quality assurance field, because screws, nuts, bolts, fasteners, and other items can now be evaluated upon receipt and rejected if found to be substandard. The same holds true for aluminum weld rods. The ability to validate the integrity of raw materials and partially finished products before adding value to them in the manufacturing process will be of benefit not only to businesses, but also to the consumer, who will have access to a higher value product at a cheaper price. Three vacuum X-ray scanners are already being used in the Space Shuttle Program. The External Tank Project

Embedded fragments from U.S. military personnel--chemical analysis and potential health implications.

PubMed

Centeno, José A; Rogers, Duane A; van der Voet, Gijsbert B; Fornero, Elisa; Zhang, Lingsu; Mullick, Florabel G; Chapman, Gail D; Olabisi, Ayodele O; Wagner, Dean J; Stojadinovic, Alexander; Potter, Benjamin K

2014-01-23

The majority of modern war wounds are characterized by high-energy blast injuries containing a wide range of retained foreign materials of a metallic or composite nature. Health effects of retained fragments range from local or systemic toxicities to foreign body reactions or malignancies, and dependent on the chemical composition and corrosiveness of the fragments in vivo. Information obtained by chemical analysis of excised fragments can be used to guide clinical decisions regarding the need for fragment removal, to develop therapeutic interventions, and to better anticipate future medical problems from retained fragment related injuries. In response to this need, a new U.S Department of Defense (DoD) directive has been issued requiring characterization of all removed fragments to provide a database of fragment types occurring in combat injuries. The objective of this study is to determine the chemical composition of retained embedded fragments removed from injured military personnel, and to relate results to histological findings in tissue adjacent to fragment material. We describe an approach for the chemical analysis and characterization of retained fragments and adjacent tissues, and include case examples describing fragments containing depleted uranium (DU), tungsten (W), lead (Pb), and non-metal foreign bodies composed of natural and composite materials. Fragments obtained from four patients with penetrating blast wounds to the limbs were studied employing a wide range of chemical and microscopy techniques. Available adjacent tissues from three of the cases were histologically, microscopically, and chemically examined. The physical and compositional properties of the removed foreign material surfaces were examined with energy dispersive x-ray fluorescence spectrometry (EDXRF), scanning electron microscopy (SEM), laser ablation inductively-coupled plasma mass-spectrometry (LA-ICP-MS), and confocal laser Raman microspectroscopy (CLRM). Quantitative chemical

Embedded Fragments from U.S. Military Personnel—Chemical Analysis and Potential Health Implications

PubMed Central

Centeno, José A.; Rogers, Duane A.; van der Voet, Gijsbert B.; Fornero, Elisa; Zhang, Lingsu; Mullick, Florabel G.; Chapman, Gail D.; Olabisi, Ayodele O.; Wagner, Dean J.; Stojadinovic, Alexander; Potter, Benjamin K.

2014-01-01

Background: The majority of modern war wounds are characterized by high-energy blast injuries containing a wide range of retained foreign materials of a metallic or composite nature. Health effects of retained fragments range from local or systemic toxicities to foreign body reactions or malignancies, and dependent on the chemical composition and corrosiveness of the fragments in vivo. Information obtained by chemical analysis of excised fragments can be used to guide clinical decisions regarding the need for fragment removal, to develop therapeutic interventions, and to better anticipate future medical problems from retained fragment related injuries. In response to this need, a new U.S Department of Defense (DoD) directive has been issued requiring characterization of all removed fragments to provide a database of fragment types occurring in combat injuries. Objectives: The objective of this study is to determine the chemical composition of retained embedded fragments removed from injured military personnel, and to relate results to histological findings in tissue adjacent to fragment material. Methods: We describe an approach for the chemical analysis and characterization of retained fragments and adjacent tissues, and include case examples describing fragments containing depleted uranium (DU), tungsten (W), lead (Pb), and non-metal foreign bodies composed of natural and composite materials. Fragments obtained from four patients with penetrating blast wounds to the limbs were studied employing a wide range of chemical and microscopy techniques. Available adjacent tissues from three of the cases were histologically, microscopically, and chemically examined. The physical and compositional properties of the removed foreign material surfaces were examined with energy dispersive x-ray fluorescence spectrometry (EDXRF), scanning electron microscopy (SEM), laser ablation inductively-coupled plasma mass-spectrometry (LA-ICP-MS), and confocal laser Raman

Analysis of physical and chemical properties of hard-to-recover oil of a low quality class in the Russian Arctic

NASA Astrophysics Data System (ADS)

Yashchenko, I. G.; Polishchuk, Y. M.

2017-12-01

Using a global database on physical and chemical properties of oils, the distribution of viscous, heavy, waxy and highly resinous oils is analyzed in terms of volumes of their reserves. It is known that heavy and viscous oils account for slightly more than 33% of the total samples. Resinous and paraffin oils account for less than 30% in the total samples. The criteria necessary to classify oils as hard-to-recover oil reserves are determined. Features of physical and chemical properties of these oils are studied under various conditions. The results of a comparative analysis of hard-to-recover oils of a low quality from the main basins of the Arctic zone of Russia are given, which made it possible to establish features of physical and chemical properties of oil. The results of the research can be used to develop new and improve existing methods and technologies for oil production and refining.

Combinations of NIR, Raman spectroscopy and physicochemical measurements for improved monitoring of solvent extraction processes using hierarchical multivariate analysis models

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

Nee, K.; Bryan, S.; Levitskaia, T.

The reliability of chemical processes can be greatly improved by implementing inline monitoring systems. Combining multivariate analysis with non-destructive sensors can enhance the process without interfering with the operation. Here, we present here hierarchical models using both principal component analysis and partial least square analysis developed for different chemical components representative of solvent extraction process streams. A training set of 380 samples and an external validation set of 95 samples were prepared and Near infrared and Raman spectral data as well as conductivity under variable temperature conditions were collected. The results from the models indicate that careful selection of themore » spectral range is important. By compressing the data through Principal Component Analysis (PCA), we lower the rank of the data set to its most dominant features while maintaining the key principal components to be used in the regression analysis. Within the studied data set, concentration of five chemical components were modeled; total nitrate (NO 3 -), total acid (H +), neodymium (Nd 3+), sodium (Na +), and ionic strength (I.S.). The best overall model prediction for each of the species studied used a combined data set comprised of complementary techniques including NIR, Raman, and conductivity. Finally, our study shows that chemometric models are powerful but requires significant amount of carefully analyzed data to capture variations in the chemistry.« less

Combinations of NIR, Raman spectroscopy and physicochemical measurements for improved monitoring of solvent extraction processes using hierarchical multivariate analysis models

DOE PAGES

Nee, K.; Bryan, S.; Levitskaia, T.; ...

2017-12-28

The reliability of chemical processes can be greatly improved by implementing inline monitoring systems. Combining multivariate analysis with non-destructive sensors can enhance the process without interfering with the operation. Here, we present here hierarchical models using both principal component analysis and partial least square analysis developed for different chemical components representative of solvent extraction process streams. A training set of 380 samples and an external validation set of 95 samples were prepared and Near infrared and Raman spectral data as well as conductivity under variable temperature conditions were collected. The results from the models indicate that careful selection of themore » spectral range is important. By compressing the data through Principal Component Analysis (PCA), we lower the rank of the data set to its most dominant features while maintaining the key principal components to be used in the regression analysis. Within the studied data set, concentration of five chemical components were modeled; total nitrate (NO 3 -), total acid (H +), neodymium (Nd 3+), sodium (Na +), and ionic strength (I.S.). The best overall model prediction for each of the species studied used a combined data set comprised of complementary techniques including NIR, Raman, and conductivity. Finally, our study shows that chemometric models are powerful but requires significant amount of carefully analyzed data to capture variations in the chemistry.« less

The Use of Chemical-Chemical Interaction and Chemical Structure to Identify New Candidate Chemicals Related to Lung Cancer

PubMed Central

Zheng, Mingyue; Kong, Xiangyin; Huang, Tao; Cai, Yu-Dong

2015-01-01

Lung cancer causes over one million deaths every year worldwide. However, prevention and treatment methods for this serious disease are limited. The identification of new chemicals related to lung cancer may aid in disease prevention and the design of more effective treatments. This study employed a weighted network, constructed using chemical-chemical interaction information, to identify new chemicals related to two types of lung cancer: non-small lung cancer and small-cell lung cancer. Then, a randomization test as well as chemical-chemical interaction and chemical structure information were utilized to make further selections. A final analysis of these new chemicals in the context of the current literature indicates that several chemicals are strongly linked to lung cancer. PMID:26047514

Non-enzymatic browning in citrus juice: chemical markers, their detection and ways to improve product quality.

PubMed

Bharate, Sonali S; Bharate, Sandip B

2014-10-01

Citrus juices are widely consumed due to their nutritional benefits and variety of pharmacological properties. Non-enzymatic browning (NEB) is one of the most important chemical reactions responsible for quality and color changes during the heating or prolonged storage of citrus products. The present review covers various aspects of NEB in citrus juice viz. chemistry of NEB, identifiable markers of NEB, analytical methods to identify NEB markers and ways to improve the quality of citrus juice. 2,5-Dimethyl-4-hydroxy-3(2H)-furanone (DMHF) is one of the promising marker formed during browning process with number of analytical methods reported for its analysis; therefore it can be used as an indicator for NEB process. Amongst analytical methods reported, RP-HPLC is more sensitive and accurate method, which can be used as analytical tool. NEB can be prevented by removal of amino acids/ proteins (via ion exchange treatment) or by targeting NEB reactions (e.g. blockage of furfural/ HMF by sulphiting agent).

Fertilizer/Chemical Sales and Service Worker. Ohio's Competency Analysis Profile.

ERIC Educational Resources Information Center

Ohio State Univ., Columbus. Vocational Instructional Materials Lab.

This Ohio Competency Analysis Profile (OCAP), derived from a modified Developing a Curriculum (DACUM) process, is a current comprehensive and verified employer competency program list for fertilizer/chemical sales and service workers. Each unit (with or without subunits) contains competencies and competency builders that identify the occupational,…

Implementation of the NMR CHEmical Shift Covariance Analysis (CHESCA): A Chemical Biologist's Approach to Allostery.

PubMed

Boulton, Stephen; Selvaratnam, Rajeevan; Ahmed, Rashik; Melacini, Giuseppe

2018-01-01

Mapping allosteric sites is emerging as one of the central challenges in physiology, pathology, and pharmacology. Nuclear Magnetic Resonance (NMR) spectroscopy is ideally suited to map allosteric sites, given its ability to sense at atomic resolution the dynamics underlying allostery. Here, we focus specifically on the NMR CHEmical Shift Covariance Analysis (CHESCA), in which allosteric systems are interrogated through a targeted library of perturbations (e.g., mutations and/or analogs of the allosteric effector ligand). The atomic resolution readout for the response to such perturbation library is provided by NMR chemical shifts. These are then subject to statistical correlation and covariance analyses resulting in clusters of allosterically coupled residues that exhibit concerted responses to the common set of perturbations. This chapter provides a description of how each step in the CHESCA is implemented, starting from the selection of the perturbation library and ending with an overview of different clustering options.

[The urgent problems of the improvement of the environment management system based on the analysis of health risk assessment].

PubMed

Avaliani, S L; Novikov, S M; Shashina, T A; Dodina, N S; Kislitsin, V A; Mishina, A L

2014-01-01

The lack of adequate legislative and regulatory framework for ensuring minimization of the health risks in the field of environmental protection is the obstacle for the application of the risk analysis methodology as a leading tool for administrative activity in Russia. "Principles of the state policy in the sphere of ensuring chemical and biological safety of the Russian Federation for the period up to 2025 and beyond", approved by the President of the Russian Federation on 01 November 2013, No PR-25 73, are aimed at the legal support for the health risk analysis methodology. In the article there have been supposed the main stages of the operative control of the environmental quality, which lead to the reduction of the health risk to the acceptable level. The further improvement of the health risk analysis methodology in Russia should contribute to the implementation of the state policy in the sphere of chemical and biological safety through the introduction of complex measures on neutralization of chemical and biological threats to the human health and the environment, as well as evaluation of the economic effectiveness of these measures. The primary step should be the legislative securing of the quantitative value for the term: "acceptable risk".

Fast, sensitive, and selective gas chromatography tandem mass spectrometry method for the target analysis of chemical secretions from femoral glands in lizards.

PubMed

Sáiz, Jorge; García-Roa, Roberto; Martín, José; Gómara, Belén

2017-09-08

Chemical signaling is a widespread mode of communication among living organisms that is used to establish social organization, territoriality and/or for mate choice. In lizards, femoral and precloacal glands are important sources of chemical signals. These glands protrude chemical secretions used to mark territories and also, to provide valuable information from the bearer to other individuals. Ecologists have studied these chemical secretions for decades in order to increase the knowledge of chemical communication in lizards. Although several studies have focused on the chemical analysis of these secretions, there is a lack of faster, more sensitive and more selective analytical methodologies for their study. In this work a new GC coupled to tandem triple quadrupole MS (GC-QqQ (MS/MS)) methodology is developed and proposed for the target study of 12 relevant compounds often found in lizard secretions (i.e. 1-hexadecanol, palmitic acid, 1-octadecanol, oleic acid, stearic acid, 1-tetracosanol, squalene, cholesta-3,5-diene, α-tocopherol, cholesterol, ergosterol and campesterol). The method baseline-separated the analytes in less than 7min, with instrumental limits of detection ranging from 0.04 to 6.0ng/mL. It was possible to identify differences in the composition of the samples from the lizards analyzed, which depended on the species, the habitat occupied and the diet of the individuals. Moreover, α-tocopherol has been determined for the first time in a lizard species, which was thought to lack its expression in chemical secretions. Globally, the methodology has been proven to be a valuable alternative to other published methods with important improvements in terms of analysis time, sensitivity, and selectivity. Copyright © 2017 Elsevier B.V. All rights reserved.

Toward Improved Fidelity of Thermal Explosion Simulations

NASA Astrophysics Data System (ADS)

Nichols, Albert; Becker, Richard; Burnham, Alan; Howard, W. Michael; Knap, Jarek; Wemhoff, Aaron

2009-06-01

We present results of an improved thermal/chemical/mechanical model of HMX based explosives like LX04 and LX10 for thermal cook-off. The original HMX model and analysis scheme were developed by Yoh et.al. for use in the ALE3D modeling framework. The improvements were concentrated in four areas. First, we added porosity to the chemical material model framework in ALE3D used to model HMX explosive formulations to handle the roughly 2% porosity in solid explosives. Second, we improved the HMX reaction network, which included the addition of a reactive phase change model base on work by Henson et.al. Third, we added early decomposition gas species to the CHEETAH material database to improve equations of state for gaseous intermediates and products. Finally, we improved the implicit mechanics module in ALE3D to more naturally handle the long time scales associated with thermal cookoff. The application of the resulting framework to the analysis of the Scaled Thermal Explosion (STEX) experiments will be discussed.

Chemical glycosylation of cytochrome c improves physical and chemical protein stability.

PubMed

Delgado, Yamixa; Morales-Cruz, Moraima; Hernández-Román, José; Martínez, Yashira; Griebenow, Kai

2014-08-06

Cytochrome c (Cyt c) is an apoptosis-initiating protein when released into the cytoplasm of eukaryotic cells and therefore a possible cancer drug candidate. Although proteins have been increasingly important as pharmaceutical agents, their chemical and physical instability during production, storage, and delivery remains a problem. Chemical glycosylation has been devised as a method to increase protein stability and thus enhance their long-lasting bioavailability. Three different molecular weight glycans (lactose and two dextrans with 1 kD and 10 kD) were chemically coupled to surface exposed Cyt c lysine (Lys) residues using succinimidyl chemistry via amide bonds. Five neo-glycoconjugates were synthesized, Lac4-Cyt-c, Lac9-Cyt-c, Dex5(10kD)-Cyt-c, Dex8(10kD)-Cyt-c, and Dex3(1kD)-Cyt-c. Subsequently, we investigated glycoconjugate structure, activity, and stability. Circular dichroism (CD) spectra demonstrated that Cyt c glycosylation did not cause significant changes to the secondary structure, while high glycosylation levels caused some minor tertiary structure perturbations. Functionality of the Cyt c glycoconjugates was determined by performing cell-free caspase 3 and caspase 9 induction assays and by measuring the peroxidase-like pseudo enzyme activity. The glycoconjugates showed ≥94% residual enzyme activity and 86 ± 3 to 95 ± 1% relative caspase 3 activation compared to non-modified Cyt c. Caspase 9 activation by the glycoconjugates was with 92 ± 7% to 96 ± 4% within the error the same as the caspase 3 activation. There were no major changes in Cyt c activity upon glycosylation. Incubation of Dex3(1 kD)-Cyt c with mercaptoethanol caused significant loss in the tertiary structure and a drop in caspase 3 and 9 activation to only 24 ± 8% and 26 ± 6%, respectively. This demonstrates that tertiary structure intactness of Cyt c was essential for apoptosis induction. Furthermore, glycosylation protected Cyt c from detrimental effects by some stresses (i

Enhancing the Benefit of the Chemical Mixture Methodology: A Report on Methodology Testing and Potential Approaches for Improving Performance

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

Yu, Xiao-Ying; Yao, Juan; He, Hua

2012-01-01

Extensive testing shows that the current version of the Chemical Mixture Methodology (CMM) is meeting its intended mission to provide conservative estimates of the health effects from exposure to airborne chemical mixtures. However, the current version of the CMM could benefit from several enhancements that are designed to improve its application of Health Code Numbers (HCNs) and employ weighting factors to reduce over conservatism.

Improving the Risk Assessment of Persistent, Bioaccumulative, and Toxic (PBT) Chemicals in Breast Milk: Workshop Summary Report

EPA Science Inventory

This report provides a summary of discussions held at an EPA-sponsored workshop in Research Triangle Park, NC in October, 2012. Workshop participants discussed approaches to improve risk assessment of PBT chemicals in breast milk, data gaps, uncertainties, and suggested solutions...

Desert Express: An Analysis on Improved Customer Service

DTIC Science & Technology

1991-09-01

Nt MARQ 3,199 Of. DESERT EXPRESS: AN ANALYSIS ON IMPROVED CUSTOMER SERVICE THESIS Thomas C Thaiheim, Majo-,r USAF AFTT/GLM/LSM,/91S-64 ?Z; W...Astq vt.: tyc a l AFIT/GLM/,LSM/91S-64 DESERT EXPRESS: AN ANALYSIS ON IMPROVED CUSTOMER SERVICE THESIS Thomas C. Thalheim, Major, USAF AFIT/GLM/LSM...91S-64 Approved for public release; distribution unlimited AFIT/GLM/LSM/91S-64 DESERT EXPRESS: AN ANALYSIS ON IMPROVED CUSTOMER SERVICE THESIS

Assuring the Safety of Chemicals through Improved Exposure Science

EPA Science Inventory

Thousands of chemicals are currently in commercial use and hundreds more are introduced each year. Of these, only a small fraction has been assessed adequately for potential risks. Existing chemical testing and exposure measurement protocols are expensive and time consuming. Fu...

Analysis of the stochastic excitability in the flow chemical reactor

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

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.

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.

X-ray photoemission analysis of chemically modified TlBr surfaces for improved radiation detectors

DOE PAGES

Nelson, A. J.; Voss, L. F.; Beck, P. R.; ...

2013-01-12

We subjected device-grade TlBr to various chemical treatments used in room temperature radiation detector fabrication to determine the resulting surface composition and electronic structure. As-polished TlBr was treated separately with HCl, SOCl 2, Br:MeOH and HF solutions. High-resolution photoemission measurements on the valence band electronic structure and Tl 4f, Br 3d, Cl 2p and S 2p core lines were used to evaluate surface chemistry and shallow heterojunction formation. Surface chemistry and valence band electronic structure were correlated with the goal of optimizing the long-term stability and radiation response.

X-ray photoemission analysis of chemically modified TlBr surfaces for improved radiation detectors

NASA Astrophysics Data System (ADS)

Nelson, A. J.; Voss, L. F.; Beck, P. R.; Graff, R. T.; Conway, A. M.; Nikolic, R. J.; Payne, S. A.; Lee, J.-S.; Kim, H.; Cirignano, L.; Shah, K.

2013-04-01

Device-grade TlBr was subjected to various chemical treatments used in room temperature radiation detector fabrication to determine the resulting surface composition and electronic structure. As-polished TlBr was treated separately with HCl, SOCl2, Br:MeOH, and HF solutions. High-resolution photoemission measurements on the valence band electronic structure and Tl 4f, Br 3d, Cl 2p, and S 2p core lines were used to evaluate surface chemistry and shallow heterojunction formation. Surface chemistry and valence band electronic structure were correlated with the goal of optimizing the long-term stability and radiation response.

Case study II: application of the divalent cation bridging theory to improve biofloc properties and industrial activated sludge system performance-using alternatives to sodium-based chemicals.

PubMed

Higgins, Matthew J; Sobeck, David C; Owens, Steven J; Szabo, Lynn M

2004-01-01

The objective of this study was to investigate the application of the divalent cation bridging theory (DCBT) as a tool in the chemical selection process at an activated sludge plant to improve settling, dewatering, and effluent quality. According to the DCBT, to achieve improvements, the goal of chemical selection should be to reduce the ratio of monovalent-to-divalent (M/D) cations. A study was conducted to determine the effect of using magnesium hydroxide [Mg(OH)2] as an alternative to sodium hydroxide (NaOH) at a full-scale industrial wastewater treatment plant. Floc properties and treatment plant performance were measured for approximately one year during two periods of NaOH addition and Mg(OH)2 addition. A cost analysis of plant operation during NaOH and Mg(OH)2 use was also performed. During NaOH addition, the M/D ratio was 48, while, during Mg(OH)2 addition, this ratio was reduced to an average of approximately 0.1. During the Mg(OH)2 addition period, the sludge volume index, effluent total suspended solids, and effluent chemical oxygen demand were reduced by approximately 63, 31, and 50%, respectively, compared to the NaOH addition period. The alum and polymer dose used for clarification was reduced by approximately 50 and 60%, respectively, during Mg(OH)2 addition. The dewatering properties of the activated sludge improved dewatering as measured by decreased capillary suction time and specific resistance to filtration (SRF), along with an increase in cake solids from the SRF test. This corresponded to a reduction in the volume of solids thickened by centrifuges at the treatment plant, which reduced the disposal costs of solids. Considering the costs for chemicals and solids disposal, the annual cost of using Mg(OH)2 was approximately 30,000 dollars to 115,000 dollars less than using NaOH, depending on the pricing of NaOH. The results of this study confirm that the DCBT is a useful tool for assessing chemical-addition strategies and their potential effect

Development and Validation of 2D Difference Intensity Analysis for Chemical Library Screening by Protein-Detected NMR Spectroscopy.

PubMed

Egner, John M; Jensen, Davin R; Olp, Michael D; Kennedy, Nolan W; Volkman, Brian F; Peterson, Francis C; Smith, Brian C; Hill, R Blake

2018-03-02

An academic chemical screening approach was developed by using 2D protein-detected NMR, and a 352-chemical fragment library was screened against three different protein targets. The approach was optimized against two protein targets with known ligands: CXCL12 and BRD4. Principal component analysis reliably identified compounds that induced nonspecific NMR crosspeak broadening but did not unambiguously identify ligands with specific affinity (hits). For improved hit detection, a novel scoring metric-difference intensity analysis (DIA)-was devised that sums all positive and negative intensities from 2D difference spectra. Applying DIA quickly discriminated potential ligands from compounds inducing nonspecific NMR crosspeak broadening and other nonspecific effects. Subsequent NMR titrations validated chemotypes important for binding to CXCL12 and BRD4. A novel target, mitochondrial fission protein Fis1, was screened, and six hits were identified by using DIA. Screening these diverse protein targets identified quinones and catechols that induced nonspecific NMR crosspeak broadening, hampering NMR analyses, but are currently not computationally identified as pan-assay interference compounds. The results established a streamlined screening workflow that can easily be scaled and adapted as part of a larger screening pipeline to identify fragment hits and assess relative binding affinities in the range of 0.3-1.6 mm. DIA could prove useful in library screening and other applications in which NMR chemical shift perturbations are measured. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations

NASA Astrophysics Data System (ADS)

Bohmann, Jonathan A.; Weinhold, Frank; Farrar, Thomas C.

1997-07-01

Nuclear magnetic shielding tensors computed by the gauge including atomic orbital (GIAO) method in the Hartree-Fock self-consistent-field (HF-SCF) framework are partitioned into magnetic contributions from chemical bonds and lone pairs by means of natural chemical shielding (NCS) analysis, an extension of natural bond orbital (NBO) analysis. NCS analysis complements the description provided by alternative localized orbital methods by directly calculating chemical shieldings due to delocalized features in the electronic structure, such as bond conjugation and hyperconjugation. Examples of NCS tensor decomposition are reported for CH4, CO, and H2CO, for which a graphical mnemonic due to Cornwell is used to illustrate the effect of hyperconjugative delocalization on the carbon shielding.

An improved viscous characteristics analysis program

NASA Technical Reports Server (NTRS)

Jenkins, R. V.

1978-01-01

An improved two dimensional characteristics analysis program is presented. The program is built upon the foundation of a FORTRAN program entitled Analysis of Supersonic Combustion Flow Fields With Embedded Subsonic Regions. The major improvements are described and a listing of the new program is provided. The subroutines and their functions are given as well as the input required for the program. Several applications of the program to real problems are qualitatively described. Three runs obtained in the investigation of a real problem are presented to provide insight for the input and output of the program.

Quantitative Chemical Imaging and Unsupervised Analysis Using Hyperspectral Coherent Anti-Stokes Raman Scattering Microscopy

PubMed Central

2013-01-01

In this work, we report a method to acquire and analyze hyperspectral coherent anti-Stokes Raman scattering (CARS) microscopy images of organic materials and biological samples resulting in an unbiased quantitative chemical analysis. The method employs singular value decomposition on the square root of the CARS intensity, providing an automatic determination of the components above noise, which are retained. Complex CARS susceptibility spectra, which are linear in the chemical composition, are retrieved from the CARS intensity spectra using the causality of the susceptibility by two methods, and their performance is evaluated by comparison with Raman spectra. We use non-negative matrix factorization applied to the imaginary part and the nonresonant real part of the susceptibility with an additional concentration constraint to obtain absolute susceptibility spectra of independently varying chemical components and their absolute concentration. We demonstrate the ability of the method to provide quantitative chemical analysis on known lipid mixtures. We then show the relevance of the method by imaging lipid-rich stem-cell-derived mouse adipocytes as well as differentiated embryonic stem cells with a low density of lipids. We retrieve and visualize the most significant chemical components with spectra given by water, lipid, and proteins segmenting the image into the cell surrounding, lipid droplets, cytosol, and the nucleus, and we reveal the chemical structure of the cells, with details visualized by the projection of the chemical contrast into a few relevant channels. PMID:24099603

Histopathological image analysis of chemical-induced hepatocellular hypertrophy in mice.

PubMed

Asaoka, Yoshiji; Togashi, Yuko; Mutsuga, Mayu; Imura, Naoko; Miyoshi, Tomoya; Miyamoto, Yohei

2016-04-01

Chemical-induced hepatocellular hypertrophy is frequently observed in rodents, and is mostly caused by the induction of phase I and phase II drug metabolic enzymes and peroxisomal lipid metabolic enzymes. Liver weight is a sensitive and commonly used marker for detecting hepatocellular hypertrophy, but is also increased by a number of other factors. Histopathological observations subjectively detect changes such as hepatocellular hypertrophy based on the size of a hepatocyte. Therefore, quantitative microscopic observations are required to evaluate histopathological alterations objectively. In the present study, we developed a novel quantitative method for an image analysis of hepatocellular hypertrophy using liver sections stained with hematoxylin and eosin, and demonstrated its usefulness for evaluating hepatocellular hypertrophy induced by phenobarbital (a phase I and phase II enzyme inducer) and clofibrate (a peroxisomal enzyme inducer) in mice. The algorithm of this imaging analysis was designed to recognize an individual hepatocyte through a combination of pixel-based and object-based analyses. Hepatocellular nuclei and the surrounding non-hepatocellular cells were recognized by the pixel-based analysis, while the areas of the recognized hepatocellular nuclei were then expanded until they ran against their expanding neighboring hepatocytes and surrounding non-hepatocellular cells by the object-based analysis. The expanded area of each hepatocellular nucleus was regarded as the size of an individual hepatocyte. The results of this imaging analysis showed that changes in the sizes of hepatocytes corresponded with histopathological observations in phenobarbital and clofibrate-treated mice, and revealed a correlation between hepatocyte size and liver weight. In conclusion, our novel image analysis method is very useful for quantitative evaluations of chemical-induced hepatocellular hypertrophy. Copyright © 2015 Elsevier GmbH. All rights reserved.

Reliability Evaluation and Improvement Approach of Chemical Production Man - Machine - Environment System

NASA Astrophysics Data System (ADS)

Miao, Yongchun; Kang, Rongxue; Chen, Xuefeng

2017-12-01

In recent years, with the gradual extension of reliability research, the study of production system reliability has become the hot topic in various industries. Man-machine-environment system is a complex system composed of human factors, machinery equipment and environment. The reliability of individual factor must be analyzed in order to gradually transit to the research of three-factor reliability. Meanwhile, the dynamic relationship among man-machine-environment should be considered to establish an effective blurry evaluation mechanism to truly and effectively analyze the reliability of such systems. In this paper, based on the system engineering, fuzzy theory, reliability theory, human error, environmental impact and machinery equipment failure theory, the reliabilities of human factor, machinery equipment and environment of some chemical production system were studied by the method of fuzzy evaluation. At last, the reliability of man-machine-environment system was calculated to obtain the weighted result, which indicated that the reliability value of this chemical production system was 86.29. Through the given evaluation domain it can be seen that the reliability of man-machine-environment integrated system is in a good status, and the effective measures for further improvement were proposed according to the fuzzy calculation results.

Reduced chemical warfare agent sorption in polyurethane-painted surfaces via plasma-enhanced chemical vapor deposition of perfluoroalkanes.

PubMed

Gordon, Wesley O; Peterson, Gregory W; Durke, Erin M

2015-04-01

Perfluoralkalation via plasma chemical vapor deposition has been used to improve hydrophobicity of surfaces. We have investigated this technique to improve the resistance of commercial polyurethane coatings to chemicals, such as chemical warfare agents. The reported results indicate the surface treatment minimizes the spread of agent droplets and the sorption of agent into the coating. The improvement in resistance is likely due to reduction of the coating's surface free energy via fluorine incorporation, but may also have contributing effects from surface morphology changes. The data indicates that plasma-based surface modifications may have utility in improving chemical resistance of commercial coatings.

ISS Expeditions 16 through 20: Chemical Analysis Results for Potable Water

NASA Technical Reports Server (NTRS)

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

2010-01-01

During the 2-year span from Expedition 16 through Expedition 20, 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 archival 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 principal sources of potable water for Expeditions 16 through 18. During Expedition 18 the U.S. water processor assembly was delivered, installed, and tested during a 90-day checkout period. Beginning with Expedition 19, U.S. potable water recovered from a combined waste stream of humidity condensate and pretreated urine was also available for ISS crew use. A total of 74 potable water samples were collected using U.S. sampling hardware during Expeditions 16 through 20 and returned on both Shuttle and Soyuz vehicles. The results of JSC chemical analyses of these ISS potable water samples are presented in this paper. Eight potable water samples collected in flight with Russian hardware were also received for analysis, as well as 5 preflight samples of Rodnik potable water delivered to ISS on Russian Progress vehicles 28 to 34. Analytical results for these additional potable water samples are also reported and discussed.

VHH antibodies: Emerging reagents for the analysis of environmental chemicals

PubMed Central

Bever, Candace S.; Dong, Jie-Xian; Vasylieva, Natalia; Barnych, Bogdan; Cui, Yongliang; Xu, Zhen-Lin; Hammock, Bruce D.; Gee, Shirley J.

2016-01-01

A VHH antibody (or nanobody) is the antigen binding fragment of heavy chain only antibodies. Discovered nearly 25 years ago, they have been investigated for their use in clinical therapeutics and immunodiagnostics, and more recently for environmental monitoring applications. A new and valuable immunoreagent for the analysis of small molecular weight environmental chemicals, VHH will overcome many pitfalls encountered with conventional reagents. In the work so far, VHH antibodies often perform comparably to conventional antibodies for small molecule analysis, are amenable to numerous genetic engineering techniques, and show ease of adaption to other immunodiagnostic platforms for use in environmental monitoring. Recent reviews cover the structure and production of VHH antibodies as well as their use in clinical settings. However, no report focuses on the use of these VHH antibodies to small environmental chemicals (MW <1,500 Da). This review article summarizes the efforts made to produce VHHs to various environmental targets, compares the VHH-based assays with conventional antibody assays, and discusses the advantages and limitations in developing these new antibody reagents particularly to small molecule targets. PMID:27209591

Improved Access to Supercomputers Boosts Chemical Applications.

ERIC Educational Resources Information Center

Borman, Stu

1989-01-01

Supercomputing is described in terms of computing power and abilities. The increase in availability of supercomputers for use in chemical calculations and modeling are reported. Efforts of the National Science Foundation and Cray Research are highlighted. (CW)

Specific environmental release categories--A tool for improving chemical safety assessment in the EC--report of a multi-stakeholder workshop.

PubMed

Sättler, Daniel; Schnöder, Frank; Aust, Nannett; Ahrens, Andreas; Bögi, Christian; Traas, Theo; Tolls, Johannes

2012-10-01

In April 2011, experts from industry and authorities met for a workshop to discuss experience and future developments regarding the use of specific environmental release categories (SPERCs) in chemicals safety assessment (CSA) under the European Chemicals Regulation Registration, Evaluation and Authorization of Chemicals (REACH). This article provides a summary of the workshop. It briefly explains what a SPERC is, why SPERCs are needed, where the challenges of the concept are, and what improvements are needed to make SPERCs a useful tool for assessments under REACH. Copyright © 2012 SETAC.

Chemical analysis of plants that poison livestock: Successes, challenges, and opportunities

USDA-ARS?s Scientific Manuscript database

Poisonous plants have a devastating impact on the livestock industry, as well as human health. In order to fully understand the effects of poisonous plants, multiple scientific disciplines are required. Chemical analysis of plant secondary compounds is key to identifying the responsible toxins, char...

The dilemma in prioritizing chemicals for environmental analysis: known versus unknown hazards.

PubMed

Anna, Sobek; Sofia, Bejgarn; Christina, Rudén; Magnus, Breitholtz

2016-08-10

A major challenge for society is to manage the risks posed by the many chemicals continuously emitted to the environment. All chemicals in production and use cannot be monitored and science-based strategies for prioritization are essential. In this study we review available data to investigate which substances are included in environmental monitoring programs and published research studies reporting analyses of chemicals in Baltic Sea fish between 2000 and 2012. Our aim is to contribute to the discussion of priority settings in environmental chemical monitoring and research, which is closely linked to chemical management. In total, 105 different substances or substance groups were analyzed in Baltic Sea fish. Polychlorinated dibenzo-p-dioxins, polychlorinated dibenzofurans (PCDD/Fs) and polychlorinated biphenyls (PCBs) were the most studied substances or substance groups. The majority, 87%, of all analyses comprised 20% of the substances or substance groups, whereas 46 substance groups (44%) were analyzed only once. Almost three quarters of all analyses regarded a POP-substance (persistent organic pollutant). These results demonstrate that the majority of analyses on environmental contaminants in Baltic Sea fish concern a small number of already regulated chemicals. Legacy pollutants such as POPs pose a high risk to the Baltic Sea due to their hazardous properties. Yet, there may be a risk that prioritizations for chemical analyses are biased based on the knowns of the past. Such biases may lead to society failing in identifying risks posed by yet unknown hazardous chemicals. Alternative and complementary ways to identify priority chemicals are needed. More transparent communication between risk assessments performed as part of the risk assessment process within REACH and monitoring programs, and information on chemicals contained in consumer articles, would offer ways to identify chemicals for environmental analysis.

Improving lip wrinkles: lipstick-related image analysis.

PubMed

Ryu, Jong-Seong; Park, Sun-Gyoo; Kwak, Taek-Jong; Chang, Min-Youl; Park, Moon-Eok; Choi, Khee-Hwan; Sung, Kyung-Hye; Shin, Hyun-Jong; Lee, Cheon-Koo; Kang, Yun-Seok; Yoon, Moung-Seok; Rang, Moon-Jeong; Kim, Seong-Jin

2005-08-01

The appearance of lip wrinkles is problematic if it is adversely influenced by lipstick make-up causing incomplete color tone, spread phenomenon and pigment remnants. It is mandatory to develop an objective assessment method for lip wrinkle status by which the potential of wrinkle-improving products to lips can be screened. The present study is aimed at finding out the useful parameters from the image analysis of lip wrinkles that is affected by lipstick application. The digital photograph image of lips before and after lipstick application was assessed from 20 female volunteers. Color tone was measured by Hue, Saturation and Intensity parameters, and time-related pigment spread was calculated by the area over vermilion border by image-analysis software (Image-Pro). The efficacy of wrinkle-improving lipstick containing asiaticoside was evaluated from 50 women by using subjective and objective methods including image analysis in a double-blind placebo-controlled fashion. The color tone and spread phenomenon after lipstick make-up were remarkably affected by lip wrinkles. The level of standard deviation by saturation value of image-analysis software was revealed as a good parameter for lip wrinkles. By using the lipstick containing asiaticoside for 8 weeks, the change of visual grading scores and replica analysis indicated the wrinkle-improving effect. As the depth and number of wrinkles were reduced, the lipstick make-up appearance by image analysis also improved significantly. The lip wrinkle pattern together with lipstick make-up can be evaluated by the image-analysis system in addition to traditional assessment methods. Thus, this evaluation system is expected to test the efficacy of wrinkle-reducing lipstick that was not described in previous dermatologic clinical studies.

Improvement of the recombination and infrared light losses by rear surface chemical polishing in silicon heterojunction solar cells

NASA Astrophysics Data System (ADS)

Yang, Xueliang; Zhang, Yi; Li, Feng; Sun, Yun

2017-06-01

Rear surface chemical polishing (RSCP) was investigated for the improvement of the internal reflection and surface passivation of heterojunction solar cells with intrinsic thin layers (HIT). The HIT solar cells without or with RSCP treatment were prepared by plasma-enhanced chemical vapor deposition and physical vapor deposition techniques. Scanning electron microscopy results showed that rounding of the spires and V-groove bottom of the pyramid as well as smoothing of incline surface of the pyramid were achieved. These effects would decrease the loss of infrared light transmittance and interface recombination at the rear surface of the cells. To experimentally corroborate these two points, two special geometries, ITO/c-Si/hydrogenated amorphous silicon (a-Si:H)/ITO and a-Si:H/c-Si/a-Si:H, were introduced as a test of the reflectance/transmittance spectra and the minority carrier lifetime. Weakened transmittance and enhanced lifetime were observed for the sample with RSCP, which are responsible for the improvement of J sc and V oc, respectively. Therefore, RSCP is a promising candidate for improving the performance of HIT solar cells.

The development of learning materials based on core model to improve students’ learning outcomes in topic of Chemical Bonding

NASA Astrophysics Data System (ADS)

Avianti, R.; Suyatno; Sugiarto, B.

2018-04-01

This study aims to create an appropriate learning material based on CORE (Connecting, Organizing, Reflecting, Extending) model to improve students’ learning achievement in Chemical Bonding Topic. This study used 4-D models as research design and one group pretest-posttest as design of the material treatment. The subject of the study was teaching materials based on CORE model, conducted on 30 students of Science class grade 10. The collecting data process involved some techniques such as validation, observation, test, and questionnaire. The findings were that: (1) all the contents were valid, (2) the practicality and the effectiveness of all the contents were good. The conclusion of this research was that the CORE model is appropriate to improve students’ learning outcomes for studying Chemical Bonding.

Meta-Analysis of Mass Balances Examining Chemical Fate during Wastewater Treatment

PubMed Central

2008-01-01

Mass balances are an instructive means for investigating the fate of chemicals during wastewater treatment. In addition to the aqueous-phase removal efficiency (Φ), they can inform on chemical partitioning, transformation, and persistence, as well as on the chemical loading to streams and soils receiving, respectively, treated effluent and digested sewage sludge (biosolids). Release rates computed on a per-capita basis can serve to extrapolate findings to a larger scale. This review examines over a dozen mass balances conducted for various organic wastewater contaminants, including prescription drugs, estrogens, fragrances, antimicrobials, and surfactants of differing sorption potential (hydrophobicity), here expressed as the 1-octanol−water partition coefficient (KOW) and the organic carbon normalized sorption coefficient (KOC). Major challenges to mass balances are the collection of representative samples and accurate quantification of chemicals in sludge. A meta-analysis of peer-reviewed data identified sorption potential as the principal determinant governing chemical persistence in biosolids. Occurrence data for organic wastewater compounds detected in digested sludge followed a simple nonlinear model that required only KOW or KOC as the input and yielded a correlation coefficient of 0.9 in both instances. The model predicted persistence in biosolids for the majority (>50%) of the input load of organic wastewater compounds featuring a log10KOW value of greater than 5.2 (log10KOC > 4.4). In contrast, hydrophobicity had no or only limited value for estimating, respectively, Φ and the overall persistence of a chemical during conventional wastewater treatment. PMID:18800497

Capacitive chemical sensor

DOEpatents

Manginell, Ronald P; Moorman, Matthew W; Wheeler, David R

2014-05-27

A microfabricated capacitive chemical sensor can be used as an autonomous chemical sensor or as an analyte-sensitive chemical preconcentrator in a larger microanalytical system. The capacitive chemical sensor detects changes in sensing film dielectric properties, such as the dielectric constant, conductivity, or dimensionality. These changes result from the interaction of a target analyte with the sensing film. This capability provides a low-power, self-heating chemical sensor suitable for remote and unattended sensing applications. The capacitive chemical sensor also enables a smart, analyte-sensitive chemical preconcentrator. After sorption of the sample by the sensing film, the film can be rapidly heated to release the sample for further analysis. Therefore, the capacitive chemical sensor can optimize the sample collection time prior to release to enable the rapid and accurate analysis of analytes by a microanalytical system.

Effects of glycolic acid chemical peeling on facial pigment deposition: evaluation using novel computer analysis of digital-camera-captured images.

PubMed

Kakudo, Natsuko; Kushida, Satoshi; Suzuki, Kenji; Kusumoto, Kenji

2013-12-01

Chemical peeling is becoming increasingly popular for skin rejuvenation in dermatological cosmetic medicine. However, the improvements seen with chemical peeling are often very minor, and it is difficult to conduct a quantitative assessment of pre- and post-treatment appearance. We report the pre- and postpeeling effects for facial pigment deposition using a novel computer analysis method for digital-camera-captured images. Glycolic acid chemical peeling was performed a total of 5 times at 2-week intervals in 23 healthy women. We conducted a computer image analysis by utilizing Robo Skin Analyzer CS 50 and Clinical Suite 2.1 and then reviewed each parameter for the area of facial pigment deposition pre- and post-treatment. Parameters were pigmentation size and four pigmentation categories: little pigmentation and three levels of marked pigmentation (Lv1, 2, and 3) based on detection threshold. Each parameter was measured, and the total area of facial pigmentation was calculated. The total area of little pigmentation and marked pigmentation (Lv1) was significantly reduced. On the other hand, a significant difference was not observed for the total area of marked pigmentation Lv2 and Lv3. This suggests that glycolic acid chemical peeling has an effect on small facial pigment disposition or has an effect on light pigment deposition. As the Robo Skin Analyzer is useful for objectively quantifying and analyzing minor changes in facial skin, it is considered to be an effective tool for accumulating treatment evidence in the cosmetic and esthetic skin field. © 2013 Wiley Periodicals, Inc.

Improved magnetic and electrical properties of Cu doped Fe-Ni invar alloys synthesized by chemical reduction technique

NASA Astrophysics Data System (ADS)

Ahmad, Sajjad; Ziya, Amer Bashir; Ashiq, Muhammad Naeem; Ibrahim, Ather; Atiq, Shabbar; Ahmad, Naseeb; Shakeel, Muhammad; Khan, Muhammad Azhar

2016-12-01

Fe-Ni-Cu invar alloys of various compositions (Fe65Ni35-xCux, x=0, 0.2, 0.6, 1, 1.4 and 1.8) were synthesized via chemical reduction route. These alloys were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and vibrating sample magnetometry (VSM) techniques. The XRD analysis revealed the formation of face centered cubic (fcc) structure. The lattice parameter and the crystallite size of the investigated alloys were calculated and the line broadening indicated the nano-crystallites size of alloy powder. The particle size was estimated from SEM and it decreases by the incorporation of Cu and found to be in the range of 24-40 nm. The addition of Cu in these alloys appreciably enhances the saturation magnetization and it increases from 99 to 123 emu/g. Electrical conductivity has been improved with Cu addition. The thermal conductivity was calculated using the Wiedemann-Franz law.

Proteomic Analysis of Metabolic Responses to Biofuels and Chemicals in Photosynthetic Cyanobacteria.

PubMed

Sun, T; Chen, L; Zhang, W

2017-01-01

Recent progresses in various "omics" technologies have enabled quantitative measurements of biological molecules in a high-throughput manner. Among them, high-throughput proteomics is a rapidly advancing field that offers a new means to quantify metabolic changes at protein level, which has significantly facilitated our understanding of cellular process, such as protein synthesis, posttranslational modifications, and degradation in responding to environmental perturbations. Cyanobacteria are autotrophic prokaryotes that can perform oxygenic photosynthesis and have recently attracted significant attentions as one promising alternative to traditionally biomass-based "microbial cell factories" to produce green fuels and chemicals. However, early studies have shown that the low tolerance to toxic biofuels and chemicals represented one major hurdle for further improving productivity of the cyanobacterial production systems. To address the issue, metabolic responses and their regulation of cyanobacterial cells to toxic end-products need to be defined. In this chapter, we discuss recent progresses in interpreting cyanobacterial responses to biofuels and chemicals using high-throughput proteomics approach, aiming to provide insights and guidelines on how to enhance tolerance and productivity of biofuels or chemicals in the renewable cyanobacteria systems in the future. © 2017 Elsevier Inc. All rights reserved.

Chemical data visualization and analysis with incremental generative topographic mapping: big data challenge.

PubMed

Gaspar, Héléna A; Baskin, Igor I; Marcou, Gilles; Horvath, Dragos; Varnek, Alexandre

2015-01-26

This paper is devoted to the analysis and visualization in 2-dimensional space of large data sets of millions of compounds using the incremental version of generative topographic mapping (iGTM). The iGTM algorithm implemented in the in-house ISIDA-GTM program was applied to a database of more than 2 million compounds combining data sets of 36 chemicals suppliers and the NCI collection, encoded either by MOE descriptors or by MACCS keys. Taking advantage of the probabilistic nature of GTM, several approaches to data analysis were proposed. The chemical space coverage was evaluated using the normalized Shannon entropy. Different views of the data (property landscapes) were obtained by mapping various physical and chemical properties (molecular weight, aqueous solubility, LogP, etc.) onto the iGTM map. The superposition of these views helped to identify the regions in the chemical space populated by compounds with desirable physicochemical profiles and the suppliers providing them. The data sets similarity in the latent space was assessed by applying several metrics (Euclidean distance, Tanimoto and Bhattacharyya coefficients) to data probability distributions based on cumulated responsibility vectors. As a complementary approach, data sets were compared by considering them as individual objects on a meta-GTM map, built on cumulated responsibility vectors or property landscapes produced with iGTM. We believe that the iGTM methodology described in this article represents a fast and reliable way to analyze and visualize large chemical databases.

xMSanalyzer: automated pipeline for improved feature detection and downstream analysis of large-scale, non-targeted metabolomics data.

PubMed

Uppal, Karan; Soltow, Quinlyn A; Strobel, Frederick H; Pittard, W Stephen; Gernert, Kim M; Yu, Tianwei; Jones, Dean P

2013-01-16

Detection of low abundance metabolites is important for de novo mapping of metabolic pathways related to diet, microbiome or environmental exposures. Multiple algorithms are available to extract m/z features from liquid chromatography-mass spectral data in a conservative manner, which tends to preclude detection of low abundance chemicals and chemicals found in small subsets of samples. The present study provides software to enhance such algorithms for feature detection, quality assessment, and annotation. xMSanalyzer is a set of utilities for automated processing of metabolomics data. The utilites can be classified into four main modules to: 1) improve feature detection for replicate analyses by systematic re-extraction with multiple parameter settings and data merger to optimize the balance between sensitivity and reliability, 2) evaluate sample quality and feature consistency, 3) detect feature overlap between datasets, and 4) characterize high-resolution m/z matches to small molecule metabolites and biological pathways using multiple chemical databases. The package was tested with plasma samples and shown to more than double the number of features extracted while improving quantitative reliability of detection. MS/MS analysis of a random subset of peaks that were exclusively detected using xMSanalyzer confirmed that the optimization scheme improves detection of real metabolites. xMSanalyzer is a package of utilities for data extraction, quality control assessment, detection of overlapping and unique metabolites in multiple datasets, and batch annotation of metabolites. The program was designed to integrate with existing packages such as apLCMS and XCMS, but the framework can also be used to enhance data extraction for other LC/MS data software.

Vacuum Enhanced X-Ray Florescent Scanner Allows On-The-Spot Chemical Analysis

NASA Technical Reports Server (NTRS)

2004-01-01

Teamed with KeyMaster Technologies, Kennewick, Washington, the Marshall Space Flight Center engineers have developed a portable vacuum analyzer that performs on-the-spot chemical analyses under field conditions- a task previously only possible in a chemical laboratory. The new capability is important not only to the aerospace industry, but holds potential for broad applications in any industry that depends on materials analysis, such as the automotive and pharmaceutical industries. Weighing in at a mere 4 pounds, the newly developed handheld vacuum X-ray fluorescent analyzer can identify and characterize a wide range of elements, and is capable of detecting chemical elements with low atomic numbers, such as sodium, aluminum and silicon. It is the only handheld product on the market with that capability. Aluminum alloy verification is of particular interest to NASA because vast amounts of high-strength aluminum alloys are used in the Space Shuttle propulsion system such as the External Tank, Main Engine, and Solid Rocket Boosters. This capability promises to be a boom to the aerospace community because of unique requirements, for instance, the need to analyze Space Shuttle propulsion systems on the launch pad. Those systems provide the awe-inspiring rocket power that propels the Space Shuttle from Earth into orbit in mere minutes. The scanner development also marks a major improvement in the quality assurance field, because screws, nuts, bolts, fasteners, and other items can now be evaluated upon receipt and rejected if found to be substandard. The same holds true for aluminum weld rods. The ability to validate the integrity of raw materials and partially finished products before adding value to them in the manufacturing process will be of benefit not only to businesses, but also to the consumer, who will have access to a higher value product at a cheaper price. Three vacuum X-ray scanners are already being used in the Space Shuttle Program. The External Tank

Scanning angle Raman spectroscopy: Investigation of Raman scatter enhancement techniques for chemical analysis

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

Meyer, Matthew W.

2013-01-01

This thesis outlines advancements in Raman scatter enhancement techniques by applying evanescent fields, standing-waves (waveguides) and surface enhancements to increase the generated mean square electric field, which is directly related to the intensity of Raman scattering. These techniques are accomplished by employing scanning angle Raman spectroscopy and surface enhanced Raman spectroscopy. A 1064 nm multichannel Raman spectrometer is discussed for chemical analysis of lignin. Extending dispersive multichannel Raman spectroscopy to 1064 nm reduces the fluorescence interference that can mask the weaker Raman scattering. Overall, these techniques help address the major obstacles in Raman spectroscopy for chemical analysis, which include themore » inherently weak Raman cross section and susceptibility to fluorescence interference.« less

Metabolomics analysis reveals 6-benzylaminopurine as a stimulator for improving lipid and DHA accumulation of Aurantiochytriumsp.

PubMed

Yu, Xin-Jun; Sun, Jie; Zheng, Jian-Yong; Sun, Ya-Qi; Wang, Zhao

2016-04-01

Phytohormones are chemical messengers that have a positive effect on biodiesel production of microalgae at low concentrations. However, the effect of phytohormone 6-benzylaminopurine on lipid and docosahexaenoic acid (DHA) production in marine DHA-producer Aurantiochytrium has never been reported. In this study, a GC-MS-based metabolomics method combined with a multivariate analysis is applied to reveal the metabolic mechanism of 6-benzylaminopurine enhancing production of lipid and DHA in Aurantiochytrium sp.YLH70. In total, 71 metabolites were identified by GC-MS. The PCA model revealed that 76.9% of metabolite variation was related to 6-benzylaminopurine treatment, and overall metabolomics profiles between the 6-benzylaminopurine and control groups were clearly discriminated. Forty-six metabolites identified by the PLS-DA model were responsible for responding to 6-benzylaminopurine. Metabolic analysis showed that 6-benzylaminopurine could accelerate the rate of utilization of glucose in Aurantiochytrium sp. YLH70, and the metabolic flux from glycolysis, TCA cycle and mevalonate pathway to fatty acids biosynthesis was promoted. Moreover, the anti-stress mechanism in Aurantiochytrium sp.YLH70 might be induced by 6-benzylaminopurine. Metabolomics is a suitable tool to discover the metabolic mechanism for improving lipid and DHA accumulation in a microorganism. 6-benzylaminopurine has the potential to stimulate lipid and DHA production of Aurantiochytrium sp.YLH70 for industrial purposes. © 2015 The Authors. Journal of Chemical Technology & Biotechnology published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.

Improving The Discipline of Cost Estimation and Analysis

NASA Technical Reports Server (NTRS)

Piland, William M.; Pine, David J.; Wilson, Delano M.

2000-01-01

The need to improve the quality and accuracy of cost estimates of proposed new aerospace systems has been widely recognized. The industry has done the best job of maintaining related capability with improvements in estimation methods and giving appropriate priority to the hiring and training of qualified analysts. Some parts of Government, and National Aeronautics and Space Administration (NASA) in particular, continue to need major improvements in this area. Recently, NASA recognized that its cost estimation and analysis capabilities had eroded to the point that the ability to provide timely, reliable estimates was impacting the confidence in planning many program activities. As a result, this year the Agency established a lead role for cost estimation and analysis. The Independent Program Assessment Office located at the Langley Research Center was given this responsibility. This paper presents the plans for the newly established role. Described is how the Independent Program Assessment Office, working with all NASA Centers, NASA Headquarters, other Government agencies, and industry, is focused on creating cost estimation and analysis as a professional discipline that will be recognized equally with the technical disciplines needed to design new space and aeronautics activities. Investments in selected, new analysis tools, creating advanced training opportunities for analysts, and developing career paths for future analysts engaged in the discipline are all elements of the plan. Plans also include increasing the human resources available to conduct independent cost analysis of Agency programs during their formulation, to improve near-term capability to conduct economic cost-benefit assessments, to support NASA management's decision process, and to provide cost analysis results emphasizing "full-cost" and "full-life cycle" considerations. The Agency cost analysis improvement plan has been approved for implementation starting this calendar year. Adequate financial

A combined qualitative and quantitative procedure for the chemical analysis of urinary calculi

PubMed Central

Hodgkinson, A.

1971-01-01

A better understanding of the physico-chemical principles underlying the formation of calculus has led to a need for more precise information on the chemical composition of stones. A combined qualitative and quantitative procedure for the chemical analysis of urinary calculi which is suitable for routine use is presented. The procedure involves five simple qualitative tests followed by the quantitative determination of calcium, magnesium, inorganic phosphate, and oxalate. These data are used to calculate the composition of the stone in terms of calcium oxalate, apatite, and magnesium ammonium phosphate. Analytical results and derived values for five representative types of calculi are presented. PMID:5551382

Continuous synthesis of peralkylated imidazoles and their transformation into ionic liquids with improved (electro)chemical stabilities.

PubMed

Maton, Cedric; De Vos, Nils; Roman, Bart I; Vanecht, Evert; Brooks, Neil R; Binnemans, Koen; Schaltin, Stijn; Fransaer, Jan; Stevens, Christian V

2012-09-17

A versatile and efficient method to synthesize tetrasubstituted imidazoles via a one-pot modified Debus-Radziszewski reaction and their subsequent transformation into the corresponding imidazolium ionic liquids is reported. The tetrasubstituted imidazoles were also synthesized by means of a continuous flow process. This straightforward synthetic procedure allows for a fast and selective synthesis of tetrasubstituted imidazoles on a large scale. The completely substituted imidazolium dicyanamide and bis(trifluoromethylsulfonyl)imide salts were obtained via a metathesis reaction of the imidazolium iodide salts. The melting points and viscosities are of the same order of magnitude as for their non-substituted analogues. In addition to the superior chemical stability of these novel ionic liquids, which allows them to be applied in strong alkaline media, the improved thermal and electrochemical stabilities of these compounds compared with conventional imidazolium ionic liquids is also demonstrated by thermogravimetrical analysis (TGA) and cyclic voltammetry (CV). Although increased substitution of the ionic liquids does not further increase thermal stability, a definite increase in cathodic stability is observable. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Letters from China: A History of the Origins of the Chemical Analysis of Ceramics.

PubMed

Pollard, A M

2015-02-01

This paper is an attempt to document the early history of the quantitative chemical analysis of ceramic materials in Europe, with a specific interest in the analysis of archaeological ceramics. This inevitably leads to a study of the attempts made in Europe to imitate the miraculous material--porcelain--imported from China from the fourteenth century onwards. It is clear that before the end of the eighteenth century progress was made in this endeavor by systematic but essentially trial-and-error firing of various raw materials, culminating in the successful production of European porcelain by Böttger and von Tschirnhaus in 1709. Shortly after this, letters describing the Chinese manufacture of porcelain, and, more importantly, samples of raw and fired material, began to arrive in Europe from French Jesuit missionaries, which were subjected to intense study. Following the perfection of gravimetric methods of chemical analysis in the late eighteenth century, these Chinese samples, and samples of porcelain from various European factories, were regularly analysed, particularly by Brongniart at Sèvres. Similar work was carried out on English porcelain by Simeon Shaw and Sir Arthur Church. The origins of the chemical analysis of archaeological ceramics are still somewhat obscure, but must date to the late eighteenth or early nineteenth centuries, by the likes of Vauquelin and Chaptal.

Development of Improved Chemicals and Plastics from Oilseeds

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

Nugent, Patricia A.; Lysenko, Zenon

2006-11-09

The overall objective of this program was to develop technology that can be applied to the production of various chemicals and plastics from seed oils. This research and development program included activities in all four key barrier areas identified in the US DOE Technology Roadmap for Plant/Crop-Based Renewable Resources, namely Plant Science, Production, Processing, and Utilization. Participants in the project included The Dow Chemical Company, Castor Oil, Inc., and the USDA Western Regional Research Center (WRRC). The objective of this production task was to evaluate and develop metathesis catalyst technology as a means of utilizing seed oils as feedstocks formore » the chemical industry. Specifically, ethenolysis of fatty acid methyl esters, FAME’s, leads to functionalized derivatives. These serve as valuable starting points for materials which cascade into a variety of applications, many of which have a current market presence. The relatively recent discovery and commercial availability of a family of metathesis catalysts which are tolerant of polar functional groups and the acquisition and implementation of high throughput synthesis and screening infrastructure led to a prime opportunity to investigate this project area.« less

Genomic analysis of thermophilic Bacillus coagulans strains: efficient producers for platform bio-chemicals.

PubMed

Su, Fei; Xu, Ping

2014-01-29

Microbial strains with high substrate efficiency and excellent environmental tolerance are urgently needed for the production of platform bio-chemicals. Bacillus coagulans has these merits; however, little genetic information is available about this species. Here, we determined the genome sequences of five B. coagulans strains, and used a comparative genomic approach to reconstruct the central carbon metabolism of this species to explain their fermentation features. A novel xylose isomerase in the xylose utilization pathway was identified in these strains. Based on a genome-wide positive selection scan, the selection pressure on amino acid metabolism may have played a significant role in the thermal adaptation. We also researched the immune systems of B. coagulans strains, which provide them with acquired resistance to phages and mobile genetic elements. Our genomic analysis provides comprehensive insights into the genetic characteristics of B. coagulans and paves the way for improving and extending the uses of this species.

Genomic analysis of thermophilic Bacillus coagulans strains: efficient producers for platform bio-chemicals

PubMed Central

Su, Fei; Xu, Ping

2014-01-01

Microbial strains with high substrate efficiency and excellent environmental tolerance are urgently needed for the production of platform bio-chemicals. Bacillus coagulans has these merits; however, little genetic information is available about this species. Here, we determined the genome sequences of five B. coagulans strains, and used a comparative genomic approach to reconstruct the central carbon metabolism of this species to explain their fermentation features. A novel xylose isomerase in the xylose utilization pathway was identified in these strains. Based on a genome-wide positive selection scan, the selection pressure on amino acid metabolism may have played a significant role in the thermal adaptation. We also researched the immune systems of B. coagulans strains, which provide them with acquired resistance to phages and mobile genetic elements. Our genomic analysis provides comprehensive insights into the genetic characteristics of B. coagulans and paves the way for improving and extending the uses of this species. PMID:24473268

Identification or Development of Chemical Analysis Methods for Plants and Animal Tissues

DTIC Science & Technology

1981-01-01

Report No. DRXTH-TE-CR-80086 [E EMWSTEEACISITE - IDENTIFICATION OR DEVELOPMENT OF CHEMICAL ANALYSISI METHODS FOR PLANTS AND ANIMAL TISSUES D l...86i 4TITLE (ansdo"t) TYPE or" P 4. Iih~iti.)Final epwt. )9 A4,417 ~, Identlifiation or Development of Chemical I-g 9 O d 18 Analysis Methods for Plants...n TN oT sacmpihdo in. wEr DContinng er adetcsr aid Iuent bybopkmertda lo aeo 1.5th 1/s deeipta24ndectr Tritrotasolsoepae d andT Boloia Matrc,, 1473

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

PubMed

Krupa, Sagar V

2002-01-01

as Hg and PCBs (polychlorinated biphenyls). Similarly, methods now exist for source-receptor studies, using for example, the characterization of reduced elemental states and/or the use of stable isotopes in precipitation as tracers. Future studies on the relationship between atmospheric deposition and environmental impacts must exploit these advances. This review provides a comprehensive and comparative treatment of the state of the art sampling methods of precipitation and its physico-chemical analysis.

The use of new, aqueous chemical wood modifications to improve the durability of wood-plastic composites

Treesearch

Rebecca E. Ibach; Craig M. Clemons; George C. Chen

2017-01-01

The wood flour used in wood-plastic composites (WPCs) can biologically deteriorate and thus the overall mechanical performance of WPCs decrease when exposed to moisture and fungal decay. Protecting the wood flour by chemical modification can improve the durability of the wood in a nontoxic way so it is not harmful to the environment. WPCs were made with modified wood...

Effects of digestion, chemical separation, and deposition on Po-210 quantitative analysis

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

Seiner, Brienne N.; Morley, Shannon M.; Beacham, Tere A.

Polonium-210 is a radioactive isotope often used to study sedimentation processes, food chains, aerosol behavior, and atmospheric circulations related to environmental sciences. Materials for the analysis of Po-210 range from tobacco leaves or cotton fibers, to soils and sediments. The purpose of this work was to determine polonium losses from a variety of sample types (soil, cotton fiber, and air filter) due to digestion technique, chemical separation, and deposition method for alpha energy analysis. Results demonstrated that yields from a perchloric acid wet-ash were similar to that from a microwave digestion. Both were greater than the dry-ash procedure. The poloniummore » yield from the perchloric acid wet ash was 87 ± 5%, the microwave digestion had a yield of 100 ± 7%, and the dry ash had a yield of 38 ± 5%. The chemical separation of polonium by an anion exchange resin was used only on the soil samples due to the complex nature of this sample. The yield of Po-209 tracer after chemical separation and deposition for alpha analysis was 83 ± 7% for the soil samples. Spontaneous deposition yields for the cotton and air filters were 87 ± 4% and 92 ± 6%, respectively. Based on the overall process yields for each sample type the amount of Po-210 was quantified using alpha energy analysis. The soil contained 0.18 ± 0.08 Bq/g, the cotton swipe contained 0.7 mBq/g, and the air filter contained 0.04 ± 0.02 mBq/g. High and robust yields of polonium are possible using a suitable digestion, separation, and deposition method.« less

Spatially resolved chemical analysis of cicada wings using laser-ablation electrospray ionization (LAESI) imaging mass spectrometry (IMS).

PubMed

Román, Jessica K; Walsh, Callee M; Oh, Junho; Dana, Catherine E; Hong, Sungmin; Jo, Kyoo D; Alleyne, Marianne; Miljkovic, Nenad; Cropek, Donald M

2018-03-01

Laser-ablation electrospray ionization (LAESI) imaging mass spectrometry (IMS) is an emerging bioanalytical tool for direct imaging and analysis of biological tissues. Performing ionization in an ambient environment, this technique requires little sample preparation and no additional matrix, and can be performed on natural, uneven surfaces. When combined with optical microscopy, the investigation of biological samples by LAESI allows for spatially resolved compositional analysis. We demonstrate here the applicability of LAESI-IMS for the chemical analysis of thin, desiccated biological samples, specifically Neotibicen pruinosus cicada wings. Positive-ion LAESI-IMS accurate ion-map data was acquired from several wing cells and superimposed onto optical images allowing for compositional comparisons across areas of the wing. Various putative chemical identifications were made indicating the presence of hydrocarbons, lipids/esters, amines/amides, and sulfonated/phosphorylated compounds. With the spatial resolution capability, surprising chemical distribution patterns were observed across the cicada wing, which may assist in correlating trends in surface properties with chemical distribution. Observed ions were either (1) equally dispersed across the wing, (2) more concentrated closer to the body of the insect (proximal end), or (3) more concentrated toward the tip of the wing (distal end). These findings demonstrate LAESI-IMS as a tool for the acquisition of spatially resolved chemical information from fragile, dried insect wings. This LAESI-IMS technique has important implications for the study of functional biomaterials, where understanding the correlation between chemical composition, physical structure, and biological function is critical. Graphical abstract Positive-ion laser-ablation electrospray ionization mass spectrometry coupled with optical imaging provides a powerful tool for the spatially resolved chemical analysis of cicada wings.

Chemical Analysis of Water-accommodated Fractions of Crude Oil Spills Using TIMS-FT-ICR MS.

PubMed

Benigni, Paolo; Marin, Rebecca; Sandoval, Kathia; Gardinali, Piero; Fernandez-Lima, Francisco

2017-03-03

Multiple chemical processes control how crude oil is incorporated into seawater and also the chemical reactions that occur overtime. Studying this system requires the careful preparation of the sample in order to accurately replicate the natural formation of the water-accommodated fraction that occurs in nature. Low-energy water-accommodated fractions (LEWAF) are carefully prepared by mixing crude oil and water at a set ratio. Aspirator bottles are then irradiated, and at set time points, the water is sampled and extracted using standard techniques. A second challenge is the representative characterization of the sample, which must take into consideration the chemical changes that occur over time. A targeted analysis of the aromatic fraction of the LEWAF can be performed using an atmospheric-pressure laser ionization source coupled to a custom-built trapped ion mobility spectrometry-Fourier transform-ion cyclotron resonance mass spectrometer (TIMS-FT-ICR MS). The TIMS-FT-ICR MS analysis provides high-resolution ion mobility and ultrahigh-resolution MS analysis, which further allow the identification of isomeric components by their collision cross-sections (CCS) and chemical formula. Results show that as the oil-water mixture is exposed to light, there is significant photo-solubilization of the surface oil into the water. Over time, the chemical transformation of the solubilized molecules takes place, with a decrease in the number of identifications of nitrogen- and sulfur-bearing species in favor of those with a greater oxygen content than were typically observed in the base oil.

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.

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

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.

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

2017-05-01

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.

Non-planar chemical preconcentrator

DOEpatents

Manginell, Ronald P [Albuquerque, NM; Adkins, Douglas R [Albuquerque, NM; Sokolowski, Sara S [Albuquerque, NM; Lewis, Patrick R [Albuquerque, NM

2006-10-10

A non-planar chemical preconcentrator comprises a high-surface area, low mass, three-dimensional, flow-through sorption support structure that can be coated or packed with a sorptive material. The sorptive material can collect and concentrate a chemical analyte from a fluid stream and rapidly release it as a very narrow temporal plug for improved separations in a microanalytical system. The non-planar chemical preconcentrator retains most of the thermal and fabrication benefits of a planar preconcentrator, but has improved ruggedness and uptake, while reducing sorptive coating concerns and extending the range of collectible analytes.

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.

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...

Chemical Imaging and Stable Isotope Analysis of Atmospheric Particles by NanoSIMS (Invited)

NASA Astrophysics Data System (ADS)

Sinha, B.; Harris, E. J.; Pöhlker, C.; Wiedemann, K. T.; van Pinxteren, D.; Tilgner, A.; Fomba, K. W.; Schneider, J.; Roth, A.; Gnauk, T.; Fahlbusch, B.; Mertes, S.; Lee, T.; Collett, J. L.; Shiraiwa, M.; Gunthe, S. S.; Smith, M.; Artaxo, P. P.; Gilles, M.; Kilcoyne, A. L.; Moffet, R.; Weigand, M.; Martin, S. T.; Poeschl, U.; Andreae, M. O.; Hoppe, P.; Herrmann, H.; Borrmann, S.

2013-12-01

Chemical imaging analysis of the internal distribution of chemical compounds by a combination of SEM-EDX, and NanoSIMS allows investigating the physico-chemical properties and isotopic composition of individual aerosol particles. Stable sulphur isotope analysis provides insight into the sources, sinks and oxidation pathways of SO2 in the environment. Oxidation by OH radicals, O3 and H2O2 enriches the heavier isotope in the product sulphate, whereas oxidation by transition metal ions (TMI), hypohalites and hypohalous acids depletes the heavier isotope in the product sulphate. The isotope fractionation during SO2 oxidation by stabilized Criegee Intermediate radicals is unknown. We studied the relationship between aerosol chemical composition and predominant sulphate formation pathways in continental clouds in Central Europe and during the wet season in the Amazon rain forest. Sulphate formation in continental clouds in Central Europe was studied during HCCT-2010, a lagrangian-type field experiment, during which an orographic cloud was used as a natural flow-through reactor to study in-cloud aerosol processing (Harris et al. 2013). Sulphur isotopic compositions in SO2 and H2SO4 gas and particulate sulphate were measured and changes in the sulphur isotope composition of SO2 between the upwind and downwind measurement sites were used to determine the dominant SO2 chemical removal process occurring in the cloud. Changes in the isotopic composition of particulate sulphate revealed that transition metal catalysis pathway was the dominant SO2 oxidation pathway. This reaction occurred primarily on coarse mineral dust particles. Thus, sulphate produced due to in-cloud SO2 oxidation is removed relatively quickly from the atmosphere and has a minor climatic effect. The aerosol samples from the Amazonian rainforest, a pristine tropical environment, were collected during the rainy season. The samples were found to be dominated by SOA particles in the fine mode and primary

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…

Controlling organic chemical hazards in food manufacturing: a hazard analysis critical control points (HACCP) approach.

PubMed

Ropkins, K; Beck, A J

2002-08-01

Hazard analysis by critical control points (HACCP) is a systematic approach to the identification, assessment and control of hazards. Effective HACCP requires the consideration of all hazards, i.e., chemical, microbiological and physical. However, to-date most 'in-place' HACCP procedures have tended to focus on the control of microbiological and physical food hazards. In general, the chemical component of HACCP procedures is either ignored or limited to applied chemicals, e.g., food additives and pesticides. In this paper we discuss the application of HACCP to a broader range of chemical hazards, using organic chemical contaminants as examples, and the problems that are likely to arise in the food manufacturing sector. Chemical HACCP procedures are likely to result in many of the advantages previously identified for microbiological HACCP procedures: more effective, efficient and economical than conventional end-point-testing methods. However, the high costs of analytical monitoring of chemical contaminants and a limited understanding of formulation and process optimisation as means of controlling chemical contamination of foods are likely to prevent chemical HACCP becoming as effective as microbiological HACCP.

Chemical bonding analysis on amphoteric hydrogen - alkaline earth ammine borohydrides

NASA Astrophysics Data System (ADS)

Kiruthika, S.; Ravindran, P.

2018-04-01

Usually the ions in solid are in the positive oxidation states or in the negative oxidation state depending upon the chemical environment. It is highly unusual for an ion having both positive as well as negative oxidation state in a particular compound. Structural analysis suggest that the alkaline earth ammine borohydrides (AABH) with the chemical formula M (BH4)2(NH3)2 (M = Mg, Ca, or Sr) where hydrogen is present in +1 and -1 oxidation states. In order to understand the oxidation states of hydrogen and also the character of chemical bond present in AABH we have made charge density, electron localization function, Born effective charge, Bader effective charge, and density of states analyses using result from the density functional calculations. Our detailed analyses show that hydrogen is in amphoteric behavior with hydrogen closer to boron is in negative oxidation state and that closer to nitrogen is in the positive oxidation state. Due to the presence of finite covalent bonding between the consitutents in AABH the oxidation state of hydrogen is non-interger value. The confirmation of the presence of amphtoric behavior of hydrogen in AABH has implication in hydrogen storage applications.

Systematic chemical-genetic and chemical-chemical interaction datasets for prediction of compound synergism

PubMed Central

Wildenhain, Jan; Spitzer, Michaela; Dolma, Sonam; Jarvik, Nick; White, Rachel; Roy, Marcia; Griffiths, Emma; Bellows, David S.; Wright, Gerard D.; Tyers, Mike

2016-01-01

The network structure of biological systems suggests that effective therapeutic intervention may require combinations of agents that act synergistically. However, a dearth of systematic chemical combination datasets have limited the development of predictive algorithms for chemical synergism. Here, we report two large datasets of linked chemical-genetic and chemical-chemical interactions in the budding yeast Saccharomyces cerevisiae. We screened 5,518 unique compounds against 242 diverse yeast gene deletion strains to generate an extended chemical-genetic matrix (CGM) of 492,126 chemical-gene interaction measurements. This CGM dataset contained 1,434 genotype-specific inhibitors, termed cryptagens. We selected 128 structurally diverse cryptagens and tested all pairwise combinations to generate a benchmark dataset of 8,128 pairwise chemical-chemical interaction tests for synergy prediction, termed the cryptagen matrix (CM). An accompanying database resource called ChemGRID was developed to enable analysis, visualisation and downloads of all data. The CGM and CM datasets will facilitate the benchmarking of computational approaches for synergy prediction, as well as chemical structure-activity relationship models for anti-fungal drug discovery. PMID:27874849

Standardization of Cassia spectabilis with respect to authenticity, assay and chemical constituent analysis.

PubMed

Torey, Angeline; Sasidharan, Sreenivasan; Yeng, Chen; Latha, Lachimanan Yoga

2010-05-10

Quality control standardizations of the various medicinal plants used in traditional medicine is becoming more important today in view of the commercialization of formulations based on these plants. An attempt at standardization of Cassia spectabilis leaf has been carried out with respect to authenticity, assay and chemical constituent analysis. The authentication involved many parameters, including gross morphology, microscopy of the leaves and functional group analysis by Fourier Transform Infrared (FTIR) spectroscopy. The assay part of standardization involved determination of the minimum inhibitory concentration (MIC) of the extract which could help assess the chemical effects and establish curative values. The MIC of the C. spectabilis leaf extracts was investigated using the Broth Dilution Method. The extracts showed a MIC value of 6.25 mg/mL, independent of the extraction time. The chemical constituent aspect of standardization involves quantification of the main chemical components in C. spectabilis. The GCMS method used for quantification of 2,4-(1H,3H)-pyrimidinedione in the extract was rapid, accurate, precise, linear (R(2) = 0.8685), rugged and robust. Hence this method was suitable for quantification of this component in C. spectabilis. The standardization of C. spectabilis is needed to facilitate marketing of medicinal plants, with a view to promoting the export of valuable Malaysian Traditional Medicinal plants such as C. spectabilis.

Measurement of chromium VI and chromium III in stainless steel welding fumes with electrom spectroscopy for chemical analysis and neutron activation analysis.

PubMed

Lautner, G M; Carver, J C; Konzen, R B

1978-08-01

Electron Spectroscopy for Chemical Analysis (ESCA) was explored as a means of studying the oxidation state of chromium in SMAC (coated electrode) stainless steel welding fume collected on Nucleopore filters in the laboratory. Chromuim VI and III (as a percent of the total chromium) obtained from ESCA analysis was applied to results from Neutron Activation Analysis (NAA) to yield an average of 69 microgram chromium VI per sample. Diphenylcarbazide/atomic absorption (DPC/AA) results are reported for samples submitted to an industrial laboratory. Possible chemical species and solubility of chromium VI in stainless steel fumes is discussed in light of analogy between the SMAC process and the manufacturing process for chromates.

Laser applications to chemical, security, and environmental analysis: introduction to the feature issue.

PubMed

Seeger, Thomas; Dreier, Thomas; Chen, Weidong; Kearny, Sean; Kulatilaka, Waruna

2017-04-10

This Applied Optics feature issue on laser applications to chemical, security, and environmental analysis (LACSEA) highlights papers presented at the LACSEA 2016 Fifteenth Topical Meeting sponsored by the Optical Society of America.

Hydrogen determination in chemically delithiated lithium ion battery cathodes by prompt gamma activation analysis

NASA Astrophysics Data System (ADS)

Alvarez, Emilio, II

2007-12-01

Lithium ion batteries, due to their relatively high energy density, are now widely used as the power source for portable electronics. Commercial lithium ion cells currently employ layered LiCoO2 as a cathode but only 50% of its theoretical capacity can be utilized. The factors that cause the limitation are not fully established in the literature. With this perspective, prompt gamma-ray activation analysis (PGAA) has been employed to determine the hydrogen content in various oxide cathodes that have undergone chemical extraction of lithium (delithiation). The PGAA data is complemented by data obtained from atomic absorption spectroscopy (AAS), redox titration, thermogravimetric analysis (TGA), and mass spectroscopy to better understand the capacity limitations and failure mechanisms of lithium ion battery cathodes. As part of this work, the PGAA facility has been redesigned and reconstructed. The neutron and gamma-ray backgrounds have been reduced by more than an order of magnitude. Detection limits for elements have also been improved. Special attention was given to the experimental setup including potential sources of error and system calibration for the detection of hydrogen. Spectral interference with hydrogen arising from cobalt was identified and corrected for. Limits of detection as a function of cobalt mass present in a given sample are also discussed. The data indicates that while delithiated layered Li1- xCoO2, Li1-xNi 1/3Mn1/3Co1/3O2, and Li1- xNi0.5Mn0.5O2 take significant amounts of hydrogen into the lattice during deep extraction, orthorhombic Li 1-xMnO2, spinel Li1- xMn2O4, and olivine Li1- xFePO4 do not. Layered LiCoO2, LiNi 0.5Mn0.5O2, and LiNi1/3Mn1/3Co 1/3O2 have been further analyzed to assess their relative chemical instabilities while undergoing stepped chemical delithiation. Each system takes increasing amounts of protons at lower lithium contents. The differences are attributed to the relative chemical instabilities of the various cathodes

A chemical proteomics approach for global analysis of lysine monomethylome profiling.

PubMed

Wu, Zhixiang; Cheng, Zhongyi; Sun, Mingwei; Wan, Xuelian; Liu, Ping; He, Tieming; Tan, Minjia; Zhao, Yingming

2015-02-01

Methylation of lysine residues on histone proteins is known to play an important role in chromatin structure and function. However, non-histone protein substrates of this modification remain largely unknown. An effective approach for system-wide analysis of protein lysine methylation, particularly lysine monomethylation, is lacking. Here we describe a chemical proteomics approach for global screening for monomethyllysine substrates, involving chemical propionylation of monomethylated lysine, affinity enrichment of the modified monomethylated peptides, and HPLC/MS/MS analysis. Using this approach, we identified with high confidence 446 lysine monomethylation sites in 398 proteins, including three previously unknown histone monomethylation marks, representing the largest data set of protein lysine monomethylation described to date. Our data not only confirms previously discovered lysine methylation substrates in the nucleus and spliceosome, but also reveals new substrates associated with diverse biological processes. This method hence offers a powerful approach for dynamic study of protein lysine monomethylation under diverse cellular conditions and in human diseases. © 2015 by The American Society for Biochemistry and Molecular Biology, Inc.

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,…

Environmental Risk Assessment: Spatial Analysis of Chemical Hazards and Risks in South Korea

NASA Astrophysics Data System (ADS)

Yu, H.; Heo, S.; Kim, M.; Lee, W. K.; Jong-Ryeul, S.

2017-12-01

This study identified chemical hazard and risk levels in Korea by analyzing the spatial distribution of chemical factories and accidents. The number of chemical factories and accidents in 5-km2 grids were used as the attribute value for spatial analysis. First, semi-variograms were conducted to examine spatial distribution patterns and to identify spatial autocorrelation of chemical factories and accidents. Semi-variograms explained that the spatial distribution of chemical factories and accidents were spatially autocorrelated. Second, the results of the semi-variograms were used in Ordinary Kriging to estimate chemical hazard and risk level. The level values were extracted from the Ordinary Kriging result and their spatial similarity was examined by juxtaposing the two values with respect to their location. Six peaks were identified in both the hazard and risk estimation result, and the peaks correlated with major cities in Korea. Third, the estimated hazard and risk levels were classified with geometrical interval and could be classified into four quadrants: Low Hazard and Low Risk (LHLR), Low Hazard and High Risk (LHHR), High Hazard and Low Risk (HHLR), and High Hazard and High Risk (HHHR). The 4 groups identified different chemical safety management issues in Korea; relatively safe LHLR group, many chemical reseller factories were found in HHLR group, chemical transportation accidents were in the LHHR group, and an abundance of factories and accidents were in the HHHR group. Each quadrant represented different safety management obstacles in Korea, and studying spatial differences can support the establishment of an efficient risk management plan.

Chemical Fingerprint Analysis and Quantitative Analysis of Rosa rugosa by UPLC-DAD.

PubMed

Mansur, Sanawar; Abdulla, Rahima; Ayupbec, Amatjan; Aisa, Haji Akbar

2016-12-21

A method based on ultra performance liquid chromatography with a diode array detector (UPLC-DAD) was developed for quantitative analysis of five active compounds and chemical fingerprint analysis of Rosa rugosa . Ten batches of R. rugosa collected from different plantations in the Xinjiang region of China were used to establish the fingerprint. The feasibility and advantages of the used UPLC fingerprint were verified for its similarity evaluation by systematically comparing chromatograms with professional analytical software recommended by State Food and Drug Administration (SFDA) of China. In quantitative analysis, the five compounds showed good regression (R² = 0.9995) within the test ranges, and the recovery of the method was in the range of 94.2%-103.8%. The similarities of liquid chromatography fingerprints of 10 batches of R. rugosa were more than 0.981. The developed UPLC fingerprint method is simple, reliable, and validated for the quality control and identification of R. rugosa . Additionally, simultaneous quantification of five major bioactive ingredients in the R. rugosa samples was conducted to interpret the consistency of the quality test. The results indicated that the UPLC fingerprint, as a characteristic distinguishing method combining similarity evaluation and quantification analysis, can be successfully used to assess the quality and to identify the authenticity of R. rugosa .

Chemical Differentiation of Osseous, Dental, and Non-skeletal Materials in Forensic Anthropology using Elemental Analysis.

PubMed

Zimmerman, Heather A; Meizel-Lambert, Cayli J; Schultz, John J; Sigman, Michael E

2015-03-01

Forensic anthropologists are generally able to identify skeletal materials (bone and tooth) using gross anatomical features; however, highly fragmented or taphonomically altered materials may be problematic to identify. Several chemical analysis techniques have been shown to be reliable laboratory methods that can be used to determine if questionable fragments are osseous, dental, or non-skeletal in nature. The purpose of this review is to provide a detailed background of chemical analysis techniques focusing on elemental compositions that have been assessed for use in differentiating osseous, dental, and non-skeletal materials. More recently, chemical analysis studies have also focused on using the elemental composition of osseous/dental materials to evaluate species and provide individual discrimination, but have generally been successful only in small, closed groups, limiting their use forensically. Despite significant advances incorporating a variety of instruments, including handheld devices, further research is necessary to address issues in standardization, error rates, and sample size/diversity. Copyright © 2014 Forensic Science Society. Published by Elsevier Ireland Ltd. All rights reserved.

A decision analysis framework for estimating the potential hazards for drinking water resources of chemicals used in hydraulic fracturing fluids.

PubMed

Yost, Erin E; Stanek, John; Burgoon, Lyle D

2017-01-01

Despite growing concerns over the potential for hydraulic fracturing to impact drinking water resources, there are limited data available to identify chemicals used in hydraulic fracturing fluids that may pose public health concerns. In an effort to explore these potential hazards, a multi-criteria decision analysis (MCDA) framework was employed to analyze and rank selected subsets of these chemicals by integrating data on toxicity, frequency of use, and physicochemical properties that describe transport in water. Data used in this analysis were obtained from publicly available databases compiled by the United States Environmental Protection Agency (EPA) as part of a larger study on the potential impacts of hydraulic fracturing on drinking water. Starting with nationwide hydraulic fracturing chemical usage data from EPA's analysis of the FracFocus Chemical Disclosure Registry 1.0, MCDAs were performed on chemicals that had either noncancer toxicity values (n=37) or cancer-specific toxicity values (n=10). The noncancer MCDA was then repeated for subsets of chemicals reported in three representative states (Texas, n=31; Pennsylvania, n=18; and North Dakota, n=20). Within each MCDA, chemicals received scores based on relative toxicity, relative frequency of use, and physicochemical properties (mobility in water, volatility, persistence). Results show a relative ranking of these chemicals based on hazard potential, and provide preliminary insight into chemicals that may be more likely than others to impact drinking water resources. Comparison of nationwide versus state-specific analyses indicates regional differences in the chemicals that may be of more concern to drinking water resources, although many chemicals were commonly used and received similar overall hazard rankings. Several chemicals highlighted by these MCDAs have been reported in groundwater near areas of hydraulic fracturing activity. This approach is intended as a preliminary analysis, and represents one

Visualizing chemical functionality in plant cell walls.

PubMed

Zeng, Yining; Himmel, Michael E; Ding, Shi-You

2017-01-01

Understanding plant cell wall cross-linking chemistry and polymeric architecture is key to the efficient utilization of biomass in all prospects from rational genetic modification to downstream chemical and biological conversion to produce fuels and value chemicals. In fact, the bulk properties of cell wall recalcitrance are collectively determined by its chemical features over a wide range of length scales from tissue, cellular to polymeric architectures. Microscopic visualization of cell walls from the nanometer to the micrometer scale offers an in situ approach to study their chemical functionality considering its spatial and chemical complexity, particularly the capabilities of characterizing biomass non-destructively and in real-time during conversion processes. Microscopic characterization has revealed heterogeneity in the distribution of chemical features, which would otherwise be hidden in bulk analysis. Key microscopic features include cell wall type, wall layering, and wall composition-especially cellulose and lignin distributions. Microscopic tools, such as atomic force microscopy, stimulated Raman scattering microscopy, and fluorescence microscopy, have been applied to investigations of cell wall structure and chemistry from the native wall to wall treated by thermal chemical pretreatment and enzymatic hydrolysis. While advancing our current understanding of plant cell wall recalcitrance and deconstruction, microscopic tools with improved spatial resolution will steadily enhance our fundamental understanding of cell wall function.

Fourier Transform Infrared (FT-IR) and Laser Ablation Inductively Coupled Plasma-Mass Spectrometry (LA-ICP-MS) Imaging of Cerebral Ischemia: Combined Analysis of Rat Brain Thin Cuts Toward Improved Tissue Classification.

PubMed

Balbekova, Anna; Lohninger, Hans; van Tilborg, Geralda A F; Dijkhuizen, Rick M; Bonta, Maximilian; Limbeck, Andreas; Lendl, Bernhard; Al-Saad, Khalid A; Ali, Mohamed; Celikic, Minja; Ofner, Johannes

2018-02-01

Microspectroscopic techniques are widely used to complement histological studies. Due to recent developments in the field of chemical imaging, combined chemical analysis has become attractive. This technique facilitates a deepened analysis compared to single techniques or side-by-side analysis. In this study, rat brains harvested one week after induction of photothrombotic stroke were investigated. Adjacent thin cuts from rats' brains were imaged using Fourier transform infrared (FT-IR) microspectroscopy and laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS). The LA-ICP-MS data were normalized using an internal standard (a thin gold layer). The acquired hyperspectral data cubes were fused and subjected to multivariate analysis. Brain regions affected by stroke as well as unaffected gray and white matter were identified and classified using a model based on either partial least squares discriminant analysis (PLS-DA) or random decision forest (RDF) algorithms. The RDF algorithm demonstrated the best results for classification. Improved classification was observed in the case of fused data in comparison to individual data sets (either FT-IR or LA-ICP-MS). Variable importance analysis demonstrated that both molecular and elemental content contribute to the improved RDF classification. Univariate spectral analysis identified biochemical properties of the assigned tissue types. Classification of multisensor hyperspectral data sets using an RDF algorithm allows access to a novel and in-depth understanding of biochemical processes and solid chemical allocation of different brain regions.

Single Particle Analysis by Combined Chemical Imaging to Study Episodic Air Pollution Events in Vienna

NASA Astrophysics Data System (ADS)

Ofner, Johannes; Eitenberger, Elisabeth; Friedbacher, Gernot; Brenner, Florian; Hutter, Herbert; Schauer, Gerhard; Kistler, Magdalena; Greilinger, Marion; Lohninger, Hans; Lendl, Bernhard; Kasper-Giebl, Anne

2017-04-01

The aerosol composition of a city like Vienna is characterized by a complex interaction of local emissions and atmospheric input on a regional and continental scale. The identification of major aerosol constituents for basic source appointment and air quality issues needs a high analytical effort. Exceptional episodic air pollution events strongly change the typical aerosol composition of a city like Vienna on a time-scale of few hours to several days. Analyzing the chemistry of particulate matter from these events is often hampered by the sampling time and related sample amount necessary to apply the full range of bulk analytical methods needed for chemical characterization. Additionally, morphological and single particle features are hardly accessible. Chemical Imaging evolved to a powerful tool for image-based chemical analysis of complex samples. As a complementary technique to bulk analytical methods, chemical imaging can address a new access to study air pollution events by obtaining major aerosol constituents with single particle features at high temporal resolutions and small sample volumes. The analysis of the chemical imaging datasets is assisted by multivariate statistics with the benefit of image-based chemical structure determination for direct aerosol source appointment. A novel approach in chemical imaging is combined chemical imaging or so-called multisensor hyperspectral imaging, involving elemental imaging (electron microscopy-based energy dispersive X-ray imaging), vibrational imaging (Raman micro-spectroscopy) and mass spectrometric imaging (Time-of-Flight Secondary Ion Mass Spectrometry) with subsequent combined multivariate analytics. Combined chemical imaging of precipitated aerosol particles will be demonstrated by the following examples of air pollution events in Vienna: Exceptional episodic events like the transformation of Saharan dust by the impact of the city of Vienna will be discussed and compared to samples obtained at a high alpine

Do code of conduct audits improve chemical safety in garment factories? Lessons on corporate social responsibility in the supply chain from Fair Wear Foundation.

PubMed

Lindholm, Henrik; Egels-Zandén, Niklas; Rudén, Christina

2016-10-01

In managing chemical risks to the environment and human health in supply chains, voluntary corporate social responsibility (CSR) measures, such as auditing code of conduct compliance, play an important role. To examine how well suppliers' chemical health and safety performance complies with buyers' CSR policies and whether audited factories improve their performance. CSR audits (n = 288) of garment factories conducted by Fair Wear Foundation (FWF), an independent non-profit organization, were analyzed using descriptive statistics and statistical modeling. Forty-three per cent of factories did not comply with the FWF code of conduct, i.e. received remarks on chemical safety. Only among factories audited 10 or more times was there a significant increase in the number of factories receiving no remarks. Compliance with chemical safety requirements in garment supply chains is low and auditing is statistically correlated with improvements only at factories that have undergone numerous audits.

Comparison of sodium content of workplace and homemade meals through chemical analysis and salinity measurements.

PubMed

Shin, Eun-Kyung; Lee, Yeon-Kyung

2014-10-01

Most Koreans consume nearly 70-80% of the total sodium through their dishes. The use of a salinometer to measure salinity is recommended to help individuals control their sodium intake. The purpose of this study was to compare sodium content through chemical analysis and salinity measurement in foods served by industry foodservice operations and homemade meals. Workplace and homemade meals consumed by employees in 15 cafeterias located in 8 districts in Daegu were collected and the sodium content was measured through chemical analysis and salinity measurements and then compared. The foods were categorized into 9 types of menus with 103 workplace meals and 337 homemade meals. Workplace meals did not differ significantly in terms of sodium content per 100 g of food but had higher sodium content via chemical analysis in roasted foods per portion. Homemade meals had higher broth salt content and higher salt content by chemical analysis per 100 g of roasted foods and hard-boiled foods. One-dish workplace meals had higher salinity (P < 0.05), while homemade broths and stews had higher sodium content (P < 0.05 and P < 0.01, respectively). The sodium content per 100 g of foods was higher in one-dish workplace meals (P < 0.05) and in homemade broths and stews (P < 0.01 and P < 0.05, respectively). The use of a salinometer may be recommended to estimate the sodium content in foods and control one's sodium intake within the daily intake target as a way to promote cooking bland foods at home. However, estimated and actual measured values may differ.

Advanced Chemical Propulsion

NASA Technical Reports Server (NTRS)

Alexander, Leslie, Jr.

2006-01-01

Advanced Chemical Propulsion (ACP) provides near-term incremental improvements in propulsion system performance and/or cost. It is an evolutionary approach to technology development that produces useful products along the way to meet increasingly more demanding mission requirements while focusing on improving payload mass fraction to yield greater science capability. Current activities are focused on two areas: chemical propulsion component, subsystem, and manufacturing technologies that offer measurable system level benefits; and the evaluation of high-energy storable propellants with enhanced performance for in-space application. To prioritize candidate propulsion technology alternatives, a variety of propulsion/mission analyses and trades have been conducted for SMD missions to yield sufficient data for investment planning. They include: the Advanced Chemical Propulsion Assessment; an Advanced Chemical Propulsion System Model; a LOx-LH2 small pumps conceptual design; a space storables propellant study; a spacecraft cryogenic propulsion study; an advanced pressurization and mixture ratio control study; and a pump-fed vs. pressure-fed study.

Vacuum Enhanced X-Ray Florescent Scanner Allows On-The-Spot Chemical Analysis

NASA Technical Reports Server (NTRS)

2004-01-01

Teamed with KeyMaster Technologies, Kennewick, Washington, the Marshall Space Flight Center engineers have developed a portable vacuum analyzer that performs on-the-spot chemical analyses under field conditions- a task previously only possible in a chemical laboratory. The new capability is important not only to the aerospace industry, but holds potential for broad applications in any industry that depends on materials analysis, such as the automotive and pharmaceutical industries. Weighing in at a mere 4 pounds, the newly developed handheld vacuum X-ray fluorescent analyzer can identify and characterize a wide range of elements, and is capable of detecting chemical elements with low atomic numbers, such as sodium, aluminum and silicon. It is the only handheld product on the market with that capability. Aluminum alloy verification is of particular interest to NASA because vast amounts of high-strength aluminum alloys are used in the Space Shuttle propulsion system such as the External Tank, Main Engine, and Solid Rocket Boosters. This capability promises to be a boom to the aerospace community because of unique requirements, for instance, the need to analyze Space Shuttle propulsion systems on the launch pad. Those systems provide the awe-inspiring rocket power that propels the Space Shuttle from Earth into orbit in mere minutes. The scanner development also marks a major improvement in the quality assurance field, because screws, nuts, bolts, fasteners, and other items can now be evaluated upon receipt and rejected if found to be substandard. The same holds true for aluminum weld rods. The ability to validate the integrity of raw materials and partially finished products before adding value to them in the manufacturing process will be of benefit not only to businesses, but also to the consumer, who will have access to a higher value product at a cheaper price. Three vacuum X-ray scanners are already being used in the Space Shuttle Program. The External Tank

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.

Numerical analysis for electrokinetic soil processing enhanced by chemical conditioning of the electrode reservoirs.

PubMed

Park, Jin-Soo; Kim, Soon-Oh; Kim, Kyoung-Woong; Kim, Byung Ro; Moon, Seung-Hyeon

2003-04-04

A numerical analysis was undertaken for enhanced electrokinetic soil processing. To perform chemical conditioning of the electrode reservoirs, the electrokinetic soil process employed a membrane as a barrier between the electrode reservoirs and the contaminated soil. An alkaline solution was purged in the anode reservoir that was bounded by the membrane. A mathematical model was used for demonstration of pH change and phenol removal from a kaolinite soil bed, the prediction of pH variations in both electrode reservoirs, and the determination of an optimized injection time of the anode-purging solution. The time-dependent dispersion coefficient was employed in consideration of the averaging effect of the velocity profile on a one-dimensional transport. The estimation of pH and phenol profiles in the soil bed reasonably agreed with the experimental data. The simulation revealed that the removal efficiency of phenol from the kaolinite soil could be improved by maintaining pH of the anode solution.

Laws of organization and chemical analysis: Blainville and Müller.

PubMed

Duchesneau, François

2016-12-01

When "general physiology" emerged as a basic field of research within biology in the early nineteenth century, Henri Ducrotay de Blainville (1777-1850) on the one hand and Johannes Peter Müller (1801-1858) on the other appealed to chemical analysis to account for the properties and operations of organisms that were observed to differ from what was found in inorganic compounds. Their aim was to establish laws of vital organization that would be based on organic chemical processes, but would also be of use to explain morphological and functional differences among life forms. The intent of this paper is to specify for each of these leading physiologists the different presuppositions that provided theoretical frameworks for their interpretation of what they conceived of as laws of organization underpinning the dynamics of vital phenomena. Blainville presumed that the properties of organic compounds depended on the chemical properties of their constitutive molecules, but combined according to patterns of functional development, and that the latter could only be inferred from an empirical survey of modes of organization across the spectrum of life forms. For Müller, while all vital processes involved chemical reactions, in the formative and functional operations of organisms, these reactions would result from the action of life forces that were responsible for the production of organic combinations and thus for vital and animal functions. As both physiologists set significant methodological patterns for their many disciples and followers, their respective quasi-reductionist and anti-reductionist positions need to be accounted for.

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.

Miniature near-infrared spectrometer for point-of-use chemical analysis

NASA Astrophysics Data System (ADS)

Friedrich, Donald M.; Hulse, Charles A.; von Gunten, Marc; Williamson, Eric P.; Pederson, Christopher G.; O'Brien, Nada A.

2014-03-01

Point-of-use chemical analysis holds tremendous promise for a number of industries, including agriculture, recycling, pharmaceuticals and homeland security. Near infrared (NIR) spectroscopy is an excellent candidate for these applications, with minimal sample preparation for real-time decision-making. We will detail the development of a golf ball-sized NIR spectrometer developed specifically for this purpose. The instrument is based upon a thin-film dispersive element that is very stable over time and temperature, with less than 2 nm change expected over the operating temperature range and lifetime of the instrument. This filter is coupled with an uncooled InGaAs detector array in a small, rugged, environmentally stable optical bench ideally suited to unpredictable environments. The resulting instrument weighs less than 60 grams, includes onboard illumination and collection optics for diffuse reflectance applications in the 900-1700 nm wavelength range, and is USB-powered. It can be driven in the field by a laptop, tablet or even a smartphone. The software design includes the potential for both on-board and cloud-based storage, analysis and decision-making. The key attributes of the instrument and the underlying design tradeoffs will be discussed, focusing on miniaturization, ruggedization, power consumption and cost. The optical performance of the instrument, as well as its fit-for purpose will be detailed. Finally, we will show that our manufacturing process has enabled us to build instruments with excellent unit-to-unit reproducibility. We will show that this is a key enabler for instrumentindependent chemical analysis models, a requirement for mass point-of-use deployment.

Reducing chemical exposures at home: opportunities for action

PubMed Central

Zota, Ami R; Singla, Veena; Adamkiewicz, Gary; Mitro, Susanna D; Dodson, Robin E

2017-01-01

Indoor environments can influence human environmental chemical exposures and, ultimately, public health. Furniture, electronics, personal care and cleaning products, floor coverings and other consumer products contain chemicals that can end up in the indoor air and settled dust. Consumer product chemicals such as phthalates, phenols, flame retardants and per- and polyfluorinated alkyl substances are widely detected in the US general population, including vulnerable populations, and are associated with adverse health effects such as reproductive and endocrine toxicity. We discuss the implications of our recent meta-analysis describing the patterns of chemical exposures and the ubiquity of multiple chemicals in indoor environments. To reduce the likelihood of exposures to these toxic chemicals, we then discuss approaches for exposure mitigation: targeting individual behaviour change, household maintenance and purchasing decisions, consumer advocacy and corporate responsibility in consumer markets, and regulatory action via state/federal policies. There is a need to further develop evidence-based strategies for chemical exposure reduction in each of these areas, given the multi-factorial nature of the problem. Further identifying those at greatest risk; understanding the individual, household and community factors that influence indoor chemical exposures; and developing options for mitigation may substantially improve individuals’ exposures and health. PMID:28756396

X-ray texture analysis of paper coating pigments and the correlation with chemical composition analysis

NASA Astrophysics Data System (ADS)

Roine, J.; Tenho, M.; Murtomaa, M.; Lehto, V.-P.; Kansanaho, R.

2007-10-01

The present research experiments the applicability of x-ray texture analysis in investigating the properties of paper coatings. The preferred orientations of kaolin, talc, ground calcium carbonate, and precipitated calcium carbonate particles used in four different paper coatings were determined qualitatively based on the measured crystal orientation data. The extent of the orientation, namely, the degree of the texture of each pigment, was characterized quantitatively using a single parameter. As a result, the effect of paper calendering is clearly seen as an increase on the degree of texture of the coating pigments. The effect of calendering on the preferred orientation of kaolin was also evident in an independent energy dispersive spectrometer analysis on micrometer scale and an electron spectroscopy for chemical analysis on nanometer scale. Thus, the present work proves x-ray texture analysis to be a potential research tool for characterizing the properties of paper coating layers.

Do code of conduct audits improve chemical safety in garment factories? Lessons on corporate social responsibility in the supply chain from Fair Wear Foundation

PubMed Central

2016-01-01

Background In managing chemical risks to the environment and human health in supply chains, voluntary corporate social responsibility (CSR) measures, such as auditing code of conduct compliance, play an important role. Objectives To examine how well suppliers’ chemical health and safety performance complies with buyers’ CSR policies and whether audited factories improve their performance. Methods CSR audits (n = 288) of garment factories conducted by Fair Wear Foundation (FWF), an independent non-profit organization, were analyzed using descriptive statistics and statistical modeling. Results Forty-three per cent of factories did not comply with the FWF code of conduct, i.e. received remarks on chemical safety. Only among factories audited 10 or more times was there a significant increase in the number of factories receiving no remarks. Conclusions Compliance with chemical safety requirements in garment supply chains is low and auditing is statistically correlated with improvements only at factories that have undergone numerous audits. PMID:27611103

A detailed pathway analysis of the chemical reaction system generating the Martian vertical ozone profile

NASA Astrophysics Data System (ADS)

Stock, Joachim W.; Blaszczak-Boxe, Christopher S.; Lehmann, Ralph; Grenfell, J. Lee; Patzer, A. Beate C.; Rauer, Heike; Yung, Yuk L.

2017-07-01

Atmospheric chemical composition is crucial in determining a planet's atmospheric structure, stability, and evolution. Attaining a quantitative understanding of the essential chemical mechanisms governing atmospheric composition is nontrivial due to complex interactions between chemical species. Trace species, for example, can participate in catalytic cycles - affecting the abundance of major and other trace gas species. Specifically, for Mars, such cycles dictate the abundance of its primary atmospheric constituent, carbon dioxide (CO2), but also for one of its trace gases, ozone (O3). The identification of chemical pathways/cycles by hand is extremely demanding; hence, the application of numerical methods, such as the Pathway Analysis Program (PAP), is crucial to analyze and quantitatively exemplify chemical reaction networks. Here, we carry out the first automated quantitative chemical pathway analysis of Mars' atmosphere with respect to O3. PAP was applied to JPL/Caltech's 1-D updated photochemical Mars model's output data. We determine all significant chemical pathways and their contribution to O3 production and consumption (up to 80 km) in order to investigate the mechanisms causing the characteristic shape of the O3 volume mixing ratio profile, i.e. a ground layer maximum and an ozone layer at ∼50 km. These pathways explain why an O3 layer is present, why it is located at that particular altitude and what the different processes forming the near-surface and middle atmosphere O3 maxima are. Furthermore, we show that the Martian atmosphere can be divided into two chemically distinct regions according to the O(3P):O3 ratio. In the lower region (below approximately 24 km altitude) O3 is the most abundant Ox (= O3 + O(3P)) species. In the upper region (above approximately 24 km altitude), where the O3 layer is located, O(3P) is the most abundant Ox species. Earlier results concerning the formation of O3 on Mars can now be explained with the help of chemical

Physical and chemical analysis of a Ni/H2 cell

NASA Technical Reports Server (NTRS)

Vaidyanathan, H.; Earl, M. W.; Kirkendall, T. D.

1991-01-01

A cycled aerospace nickel hydrogen (Ni/H2) cell was subjected to destructive physical analysis to determine the reason for a capacity loss after 5,967 cycles at 60 percent depth of discharge. The positive plates in the cell were analyzed in terms of chemical composition, active material utilization, charge efficiency, and thickness increase. The microstructure of a cross section of the positive plate was determined by backscattered electron image analysis. The results suggest that the capacity loss in the cell is caused by low charge acceptance and low active material utilization at the positive plate. The oxidized nickel species content of the positive plate increased due to corrosion of the nickel sintered skeleton. This appears to circumvent the orderly reaction of the active material. Microstructural analysis has indicated that a new phase of active material is formed with cycling.

Chemical modification of Saccharomycopsis fibuligera R64 α-amylase to improve its stability against thermal, chelator, and proteolytic inactivation.

PubMed

Ismaya, Wangsa Tirta; Hasan, Khomaini; Kardi, Idar; Zainuri, Amalia; Rahmawaty, Rinrin Irma; Permanahadi, Satyawisnu; El Viera, Baiq Vera; Harinanto, Gunawan; Gaffar, Shabarni; Natalia, Dessy; Subroto, Toto; Soemitro, Soetijoso

2013-05-01

α-Amylase catalyzes hydrolysis of starch to oligosaccharides, which are further degraded to simple sugars. The enzyme has been widely used in food and textile industries and recently, in generation of renewable energy. An α-amylase from yeast Saccharomycopsis fibuligera R64 (Sfamy) is active at 50 °C and capable of degrading raw starch, making it attractive for the aforementioned applications. To improve its characteristics as well as to provide information for structural study ab initio, the enzyme was chemically modified by acid anhydrides (nonpolar groups), glyoxylic acid (GA) (polar group), dimethyl adipimidate (DMA) (cross-linking), and polyethylene glycol (PEG) (hydrophilization). Introduction of nonpolar groups increased enzyme stability up to 18 times, while modification by a cross-linking agent resulted in protection of the calcium ion, which is essential for enzyme activity and integrity. The hydrophilization with PEG resulted in protection against tryptic digestion. The chemical modification of Sfamy by various modifiers has thereby resulted in improvement of its characteristics and provided systematic information beneficial for structural study of the enzyme. An in silico structural study of the enzyme improved the interpretation of the results.

Planning, Conducting, and Documenting Data Analysis for Program Improvement

ERIC Educational Resources Information Center

Winer, Abby; Taylor, Cornelia; Derrington, Taletha; Lucas, Anne

2015-01-01

This 2015 document was developed to help technical assistance (TA) providers and state staff define and limit the scope of data analysis for program improvement efforts, including the State Systemic Improvement Plan (SSIP); develop a plan for data analysis; document alternative hypotheses and additional analyses as they are generated; and…

Glycan Reader is improved to recognize most sugar types and chemical modifications in the Protein Data Bank.

PubMed

Park, Sang-Jun; Lee, Jumin; Patel, Dhilon S; Ma, Hongjing; Lee, Hui Sun; Jo, Sunhwan; Im, Wonpil

2017-10-01

Glycans play a central role in many essential biological processes. Glycan Reader was originally developed to simplify the reading of Protein Data Bank (PDB) files containing glycans through the automatic detection and annotation of sugars and glycosidic linkages between sugar units and to proteins, all based on atomic coordinates and connectivity information. Carbohydrates can have various chemical modifications at different positions, making their chemical space much diverse. Unfortunately, current PDB files do not provide exact annotations for most carbohydrate derivatives and more than 50% of PDB glycan chains have at least one carbohydrate derivative that could not be correctly recognized by the original Glycan Reader. Glycan Reader has been improved and now identifies most sugar types and chemical modifications (including various glycolipids) in the PDB, and both PDB and PDBx/mmCIF formats are supported. CHARMM-GUI Glycan Reader is updated to generate the simulation system and input of various glycoconjugates with most sugar types and chemical modifications. It also offers a new functionality to edit the glycan structures through addition/deletion/modification of glycosylation types, sugar types, chemical modifications, glycosidic linkages, and anomeric states. The simulation system and input files can be used for CHARMM, NAMD, GROMACS, AMBER, GENESIS, LAMMPS, Desmond, OpenMM, and CHARMM/OpenMM. Glycan Fragment Database in GlycanStructure.Org is also updated to provide an intuitive glycan sequence search tool for complex glycan structures with various chemical modifications in the PDB. http://www.charmm-gui.org/input/glycan and http://www.glycanstructure.org. wonpil@lehigh.edu. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

Coupling passive sampling with in vitro bioassays and chemical analysis to understand combined effects of bioaccumulative chemicals in blood of marine turtles.

PubMed

Jin, Ling; Escher, Beate I; Limpus, Colin J; Gaus, Caroline

2015-11-01

Conventional target analysis of biological samples such as blood limits our ability to understand mixture effects of chemicals. This study aimed to establish a rapid passive sampling technique using the polymer polydimethylsiloxane (PDMS) for exhaustive extraction of mixtures of neutral organic chemicals accumulated in blood of green turtles, in preparation for screening in in vitro bioassays. We designed a PDMS-blood partitioning system based on the partition coefficients of chemicals between PDMS and major blood components. The sampling kinetics of hydrophobic test chemicals (polychlorinated dibenzo-p-dioxins; PCDDs) from blood into PDMS were reasonably fast reaching steady state in <96 h. The geometric mean of the measured PDMS-blood partition coefficients for PCDDs, polychlorinated biphenyls (PCBs) and polybrominated diphenyl ethers (PBDEs) was 14 L blood kg PDMS(-1) and showed little variability (95% confidence interval from 8.4 to 29) across a wide range of hydrophobicity (logKow 5.7-8.3). The mass transfer of these chemicals from 5 mL blood into 0.94 g PDMS was 62-84%, which is similar to analytical recoveries in conventional solvent extraction methods. The validated method was applied to 15 blood samples from green turtles with known concentrations of PCDD/Fs, dioxin-like PCBs, PBDEs and organochlorine pesticides. The quantified chemicals explained most of the dioxin-like activity (69-98%), but less than 0.4% of the oxidative stress response. The results demonstrate the applicability of PDMS-based passive sampling to extract bioaccumulative chemicals from blood as well as the value of in vitro bioassays for capturing the combined effects of unknown and known chemicals. Copyright © 2015 Elsevier Ltd. All rights reserved.

Chemical Fingerprint and Quantitative Analysis for the Quality Evaluation of Docynia dcne Leaves by High-Performance Liquid Chromatography Coupled with Chemometrics Analysis.

PubMed

Zhang, Xiaoyu; Mei, Xueran; Wang, Zhanguo; Wu, Jing; Liu, Gang; Hu, Huiling; Li, Qijuan

2018-05-24

Docynia dcne leaf from the genus of Docynia Dcne (including three species of Docynia delavayi, Docynia indica and Docynia longiunguis.) is an important raw material of local ethnic minority tea, ethnomedicines and food supplements in southwestern areas of China. However, D. dcne leaves from these three species are usually used confusingly, which could influence the therapeutic effect of it. A rapid and effective method for the chemical fingerprint and quantitative analysis to evaluate the quality of D. dcne leaves was established. The chemometric methods, including similarity analysis, hierarchical cluster analysis and partial least-squares discrimination analysis, were applied to distinguish 30 batches of D. dcne leaf samples from these three species. The above results could validate each other and successfully group these samples into three categories which were closely related to the species of D. dcne leaves. Moreover, isoquercitrin and phlorizin were screened as the chemical markers to evaluate the quality of D. dcne leaves from different species. And the contents of isoquercitrin and phlorizin varied remarkably in these samples, with ranges of 6.41-38.84 and 95.73-217.76 mg/g, respectively. All the results indicated that an integration method of chemical fingerprint couple with chemometrics analysis and quantitative assessment was a powerful and beneficial tool for quality control of D. dcne leaves, and could be applied also for differentiation and quality control of other herbal preparations.

Pediatric susceptibility to 18 industrial chemicals: a comparative analysis of newborn with young animals.

PubMed

Hasegawa, R; Hirata-Koizumi, M; Dourson, M; Parker, A; Hirose, A; Nakai, S; Kamata, E; Ema, M

2007-04-01

We comprehensively re-analyzed the toxicity data for 18 industrial chemicals from repeated oral exposures in newborn and young rats, which were previously published. Two new toxicity endpoints specific to this comparative analysis were identified, the first, the presumed no observed adverse effect level (pNOAEL) was estimated based on results of both main and dose-finding studies, and the second, the presumed unequivocally toxic level (pUETL) was defined as a clear toxic dose giving similar severity in both newborn and young rats. Based on the analyses of both pNOAEL and pUETL ratios between the different ages, newborn rats demonstrated greater susceptibility (at most 8-fold) to nearly two thirds of these 18 chemicals (mostly phenolic substances), and less or nearly equal sensitivity to the other chemicals. Exceptionally one chemical only showed toxicity in newborn rats. In addition, Benchmark Dose Lower Bound (BMDL) estimates were calculated as an alternative endpoint. Most BMDLs were comparable to their corresponding pNOAELs and the overall correlation coefficient was 0.904. We discussed how our results can be incorporated into chemical risk assessment approaches to protect pediatric health from direct oral exposure to chemicals.

Investigation of Chemically Treated Test-Strips for Ozone Measurement

NASA Technical Reports Server (NTRS)

Bush, Linda C.

1997-01-01

A colorimetric passive ozone monitoring system is currently in use in the GLOBE project, as well as several other environmental studies, as commercially supplied as Eco-Badge by Vistanomics. This simple, but effective, system consists of papers treated with a chemical preparation, tin(II) diphenylcarbazidel that reacts with ozone to change them from white to purple. The intensity of the purple coloration is dependent on the concentration of ozone. Our previous contributions to that method of analysis involved modest modifications to the chemical substrate employed. The new formulation improved the reproducibility and linearity of the color change of treated papers.

Computer program for calculation of complex chemical equilibrium compositions and applications. Part 1: Analysis

NASA Technical Reports Server (NTRS)

Gordon, Sanford; Mcbride, Bonnie J.

1994-01-01

This report presents the latest in a number of versions of chemical equilibrium and applications programs developed at the NASA Lewis Research Center over more than 40 years. These programs have changed over the years to include additional features and improved calculation techniques and to take advantage of constantly improving computer capabilities. The minimization-of-free-energy approach to chemical equilibrium calculations has been used in all versions of the program since 1967. The two principal purposes of this report are presented in two parts. The first purpose, which is accomplished here in part 1, is to present in detail a number of topics of general interest in complex equilibrium calculations. These topics include mathematical analyses and techniques for obtaining chemical equilibrium; formulas for obtaining thermodynamic and transport mixture properties and thermodynamic derivatives; criteria for inclusion of condensed phases; calculations at a triple point; inclusion of ionized species; and various applications, such as constant-pressure or constant-volume combustion, rocket performance based on either a finite- or infinite-chamber-area model, shock wave calculations, and Chapman-Jouguet detonations. The second purpose of this report, to facilitate the use of the computer code, is accomplished in part 2, entitled 'Users Manual and Program Description'. Various aspects of the computer code are discussed, and a number of examples are given to illustrate its versatility.

Improving the production of acetyl-CoA-derived chemicals in Escherichia coli BL21(DE3) through iclR and arcA deletion.

PubMed

Liu, Min; Ding, Yamei; Chen, Hailin; Zhao, Zhe; Liu, Huizhou; Xian, Mo; Zhao, Guang

2017-01-07

Acetyl-CoA-derived chemicals are suitable for multiple applications in many industries. The bio-production of these chemicals has become imperative owing to the economic and environmental problems. However, acetate overflow is the major drawback for acetyl-CoA-derived chemicals production. Approaches for overcoming acetate overflow may be beneficial for the production of acetyl-CoA-derived chemicals. In this study, a transcriptional regulator iclR was knocked out in E.coli BL21(DE3) to overcome acetate overflow and improve the chemicals production. Two important acetyl-CoA-derived chemicals, phloroglucinol (PG) and 3-hydroxypropionate (3HP) were used to evaluate it. It is revealed that knockout of iclR significantly increased expressions of aceBAK operon. The cell yields and glucose utilization efficiencies were higher than those of control strains. The acetate concentrations were decreased by more than 50% and the productions of PG and 3HP were increased more than twice in iclR mutants. The effects of iclR knockout on cell physiology, cell metabolism and production of acetyl-CoA-derived chemicals were similar to those of arcA knockout in our previous study. However, the arcA-iclR double mutants couldn't gain higher productions of PG and 3HP. The mechanisms are unclear and needed to be resolved in future. Knockout of iclR significantly increased gene expression of aceBAK operon and concomitantly activated glyoxylate pathway. This genetic modification may be a good way to overcome acetate overflow, and improve the production of a wide range of acetyl-CoA-derived chemicals.

Analysis of air-, moisture- and solvent-sensitive chemical compounds by mass spectrometry using an inert atmospheric pressure solids analysis probe.

PubMed

Mosely, Jackie A; Stokes, Peter; Parker, David; Dyer, Philip W; Messinis, Antonis M

2018-02-01

A novel method has been developed that enables chemical compounds to be transferred from an inert atmosphere glove box and into the atmospheric pressure ion source of a mass spectrometer whilst retaining a controlled chemical environment. This innovative method is simple and cheap to implement on some commercially available mass spectrometers. We have termed this approach inert atmospheric pressure solids analysis probe ( iASAP) and demonstrate the benefit of this methodology for two air-/moisture-sensitive chemical compounds whose characterisation by mass spectrometry is now possible and easily achieved. The simplicity of the design means that moving between iASAP and standard ASAP is straightforward and quick, providing a highly flexible platform with rapid sample turnaround.

Chemical Stockpile Disposal Program. Risk Analysis of the Disposal of Chemical Munitions at Regional or National Sites.

DTIC Science & Technology

1987-08-01

THE DISPOSAL OF CNEM.. CU) GA TECHNOLOGIES INC SRN DIEGO CA A H SARSELL ET AL. RUG 97 GA-C- i @563 UNLRSS FIED S APEO-CDE-IS- 9 ?SIGDRAA±5-85-D-822...F/ 15/.3 NL I ihhhhhhhhhhhhlm I fflfflffllfllfllfllf smhhhhhhhhhhh ~1.02 U.,5 A I *Pig- FiLE copy CHEMICAL STOCKPILE DISPOSAL PROGRAM RISK ANALYSIS...vr~. ’ . - a ’ a’ ’- . ,I1 - .V [ N- VW; W UU V. , U .U : , r ,,, - . ..... . SECURITY CLASSIFICATION OF THIS PAGE IM : I omApproved

Some aspects of mathematical and chemical modeling of complex chemical processes

NASA Technical Reports Server (NTRS)

Nemes, I.; Botar, L.; Danoczy, E.; Vidoczy, T.; Gal, D.

1983-01-01

Some theoretical questions involved in the mathematical modeling of the kinetics of complex chemical process are discussed. The analysis is carried out for the homogeneous oxidation of ethylbenzene in the liquid phase. Particular attention is given to the determination of the general characteristics of chemical systems from an analysis of mathematical models developed on the basis of linear algebra.

Visualizing chemical functionality in plant cell walls

DOE PAGES

Zeng, Yining; Himmel, Michael E.; Ding, Shi-You

2017-11-30

Understanding plant cell wall cross-linking chemistry and polymeric architecture is key to the efficient utilization of biomass in all prospects from rational genetic modification to downstream chemical and biological conversion to produce fuels and value chemicals. In fact, the bulk properties of cell wall recalcitrance are collectively determined by its chemical features over a wide range of length scales from tissue, cellular to polymeric architectures. Microscopic visualization of cell walls from the nanometer to the micrometer scale offers an in situ approach to study their chemical functionality considering its spatial and chemical complexity, particularly the capabilities of characterizing biomass non-destructivelymore » and in real-time during conversion processes. Microscopic characterization has revealed heterogeneity in the distribution of chemical features, which would otherwise be hidden in bulk analysis. Key microscopic features include cell wall type, wall layering, and wall composition - especially cellulose and lignin distributions. Microscopic tools, such as atomic force microscopy, stimulated Raman scattering microscopy, and fluorescence microscopy, have been applied to investigations of cell wall structure and chemistry from the native wall to wall treated by thermal chemical pretreatment and enzymatic hydrolysis. While advancing our current understanding of plant cell wall recalcitrance and deconstruction, microscopic tools with improved spatial resolution will steadily enhance our fundamental understanding of cell wall function.« less

Visualizing chemical functionality in plant cell walls

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

Zeng, Yining; Himmel, Michael E.; Ding, Shi-You

Understanding plant cell wall cross-linking chemistry and polymeric architecture is key to the efficient utilization of biomass in all prospects from rational genetic modification to downstream chemical and biological conversion to produce fuels and value chemicals. In fact, the bulk properties of cell wall recalcitrance are collectively determined by its chemical features over a wide range of length scales from tissue, cellular to polymeric architectures. Microscopic visualization of cell walls from the nanometer to the micrometer scale offers an in situ approach to study their chemical functionality considering its spatial and chemical complexity, particularly the capabilities of characterizing biomass non-destructivelymore » and in real-time during conversion processes. Microscopic characterization has revealed heterogeneity in the distribution of chemical features, which would otherwise be hidden in bulk analysis. Key microscopic features include cell wall type, wall layering, and wall composition - especially cellulose and lignin distributions. Microscopic tools, such as atomic force microscopy, stimulated Raman scattering microscopy, and fluorescence microscopy, have been applied to investigations of cell wall structure and chemistry from the native wall to wall treated by thermal chemical pretreatment and enzymatic hydrolysis. While advancing our current understanding of plant cell wall recalcitrance and deconstruction, microscopic tools with improved spatial resolution will steadily enhance our fundamental understanding of cell wall function.« less

Spectroscopic analysis of cinnamic acid using quantum chemical calculations

NASA Astrophysics Data System (ADS)

Vinod, K. S.; Periandy, S.; Govindarajan, M.

2015-02-01

In this present study, FT-IR, FT-Raman, 13C NMR and 1H NMR spectra for cinnamic acid have been recorded for the vibrational and spectroscopic analysis. The observed fundamental frequencies (IR and Raman) were assigned according to their distinctiveness region. The computed frequencies and optimized parameters have been calculated by using HF and DFT (B3LYP) methods and the corresponding results are tabulated. On the basis of the comparison between computed and experimental results assignments of the fundamental vibrational modes are examined. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by HF and DFT methods. The alternation of the vibration pattern of the pedestal molecule related to the substitutions was analyzed. The 13C and 1H NMR spectra have been recorded and the chemical shifts have been calculated using the gauge independent atomic orbital (GIAO) method. The Mulliken charges, UV spectral analysis and HOMO-LUMO analysis of have been calculated and reported. The molecular electrostatic potential (MEP) was constructed.

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

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

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 itmore » 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

Metabolomics analysis reveals 6‐benzylaminopurine as a stimulator for improving lipid and DHA accumulation of Aurantiochytriumsp.

PubMed Central

Yu, Xin‐Jun; Sun, Jie; Zheng, Jian‐Yong; Sun, Ya‐Qi

2016-01-01

Abstract BACKGROUND Phytohormones are chemical messengers that have a positive effect on biodiesel production of microalgae at low concentrations. However, the effect of phytohormone 6‐benzylaminopurine on lipid and docosahexaenoic acid (DHA) production in marine DHA‐producer Aurantiochytrium has never been reported. In this study, a GC‐MS‐based metabolomics method combined with a multivariate analysis is applied to reveal the metabolic mechanism of 6‐benzylaminopurine enhancing production of lipid and DHA in Aurantiochytrium sp.YLH70. RESULTS In total, 71 metabolites were identified by GC‐MS. The PCA model revealed that 76.9% of metabolite variation was related to 6‐benzylaminopurine treatment, and overall metabolomics profiles between the 6‐benzylaminopurine and control groups were clearly discriminated. Forty‐six metabolites identified by the PLS‐DA model were responsible for responding to 6‐benzylaminopurine. Metabolic analysis showed that 6‐benzylaminopurine could accelerate the rate of utilization of glucose in Aurantiochytrium sp. YLH70, and the metabolic flux from glycolysis, TCA cycle and mevalonate pathway to fatty acids biosynthesis was promoted. Moreover, the anti‐stress mechanism in Aurantiochytrium sp.YLH70 might be induced by 6‐benzylaminopurine. CONCLUSION Metabolomics is a suitable tool to discover the metabolic mechanism for improving lipid and DHA accumulation in a microorganism. 6‐benzylaminopurine has the potential to stimulate lipid and DHA production of Aurantiochytrium sp.YLH70 for industrial purposes. © 2015 The Authors. Journal of Chemical Technology & Biotechnology published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry. PMID:27065509

A Model-Based Analysis of Chemical and Temporal Patterns of Cuticular Hydrocarbons in Male Drosophila melanogaster

PubMed Central

Kent, Clement; Azanchi, Reza; Smith, Ben; Chu, Adrienne; Levine, Joel

2007-01-01

Drosophila Cuticular Hydrocarbons (CH) influence courtship behaviour, mating, aggregation, oviposition, and resistance to desiccation. We measured levels of 24 different CH compounds of individual male D. melanogaster hourly under a variety of environmental (LD/DD) conditions. Using a model-based analysis of CH variation, we developed an improved normalization method for CH data, and show that CH compounds have reproducible cyclic within-day temporal patterns of expression which differ between LD and DD conditions. Multivariate clustering of expression patterns identified 5 clusters of co-expressed compounds with common chemical characteristics. Turnover rate estimates suggest CH production may be a significant metabolic cost. Male cuticular hydrocarbon expression is a dynamic trait influenced by light and time of day; since abundant hydrocarbons affect male sexual behavior, males may present different pheromonal profiles at different times and under different conditions. PMID:17896002

Improvement of Binary Analysis Components in Automated Malware Analysis Framework

DTIC Science & Technology

2017-02-21

analyze malicious software (malware) with minimum human interaction. The system autonomously analyze malware samples by analyzing malware binary program...AFRL-AFOSR-JP-TR-2017-0018 Improvement of Binary Analysis Components in Automated Malware Analysis Framework Keiji Takeda KEIO UNIVERSITY Final...currently valid OMB control number . PLEASE DO NOT RETURN YOUR FORM TO THE ABOVE ORGANIZATION. 1. REPORT DATE (DD-MM-YYYY)      21-02-2017 2. REPORT

Use of hyaluronidase to improve chemical immobilization of free-ranging polar bears (Ursus maritimus).

PubMed

Cattet, Marc R L; Obbard, Martyn E

2010-01-01

We assessed the efficacy and safety of hyaluronidase to improve chemical immobilization of free-ranging polar bears (Ursus maritimus) captured from helicopter by remote drug delivery along the Ontario coast line of northwestern James Bay and southern Hudson Bay during September 2005 and October 2007. We used a single blind study design in which one person prepared and loaded all darts without the shooter knowing whether hyaluronidase (150 IU per dart) or sterile water was added to the immobilizing drug mixture of xylazine and zolazepam-tiletamine (XZT). We found that we often required more than one dart to immobilize bears in the control group (XZT+sterile water; >1 dart for 15 of 28 captures) versus the treatment group (XZT+hyaluronidase; >1 dart for seven of 26 captures). As a consequence, treatment bears were generally immobilized with smaller XZT dosages (7.9 vs. 9.4 mg/kg; P = 0.08) and shorter induction (10 vs. 15 min; P = 0.004) than control bears. We found no differences in vital rates and serum biochemistry results between control and treatment bears. We did find, however, that induction times correlated directly with rectal temperature at improve chemical immobilization.

Evaluation of C60 secondary ion mass spectrometry for the chemical analysis and imaging of fingerprints.

PubMed

Sisco, Edward; Demoranville, Leonard T; Gillen, Greg

2013-09-10

The feasibility of using C60(+) cluster primary ion bombardment secondary ion mass spectrometry (C60(+) SIMS) for the analysis of the chemical composition of fingerprints is evaluated. It was found that C60(+) SIMS could be used to detect and image the spatial localization of a number of sebaceous and eccrine components in fingerprints. These analyses were also found to not be hindered by the use of common latent print powder development techniques. Finally, the ability to monitor the depth distribution of fingerprint constituents was found to be possible - a capability which has not been shown using other chemical imaging techniques. This paper illustrates a number of strengths and potential weaknesses of C60(+) SIMS as an additional or complimentary technique for the chemical analysis of fingerprints. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

Improved CO sub 2 enhanced oil recovery -- Mobility control by in-situ chemical precipitation

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

Ameri, S.; Aminian, K.; Wasson, J.A.

1991-06-01

The overall objective of this study has been to evaluate the feasibility of chemical precipitation to improve CO{sub 2} sweep efficiency and mobility control. The laboratory experiments have indicated that carbonate precipitation can alter the permeability of the core samples under reservoir conditions. Furthermore, the relative permeability measurements have revealed that precipitation reduces the gas permeability in favor of liquid permeability. This indicates that precipitation is occurring preferentially in the larger pores. Additional experimental work with a series of connected cores have indicated that the permeability profile can be successfully modified. However, Ph control plays a critical role in propagationmore » of the chemical precipitation reaction. A numerical reservoir model has been utilized to evaluate the effects of permeability heterogeneity and permeability modification on the CO{sub 2} sweep efficiency. The computer simulation results indicate that the permeability profile modification can significantly enhance CO{sub 2} vertical and horizontal sweep efficiencies. The scoping studies with the model have further revealed that only a fraction of high permeability zones need to be altered to achieve sweep efficiency enhancement. 64 refs., 30 figs., 16 tabs.« less

Correction to: Top Down Tandem Mass Spectrometric Analysis of a Chemically Modified Rough-Type Lipopolysaccharide Vaccine Candidate

NASA Astrophysics Data System (ADS)

Oyler, Benjamin L.; Khan, Mohd M.; Smith, Donald F.; Harberts, Erin M.; Kilgour, David P. A.; Ernst, Robert K.; Cross, Alan S.; Goodlett, David R.

2018-04-01

In the preceding article "Top Down Tandem Mass Spectrometric Analysis of a Chemically Modified Rough-Type Lipopolysaccharide Vaccine Candidate" by Oyler et al., an error in the J5 E. coli LPS chemical structure (Figs. 2 and 4) was introduced and propagated into the final revision.

Isolation and chemical analysis of nanoparticles from English ivy (Hedera helix L.)

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

Lenaghan, Scott C; Burris, Jason N; Chourey, Karuna

It was discovered that adventitious roots of English ivy secreted a high strength adhesive containing uniform nanoparticles. These nanoparticles were hypothesized to be organic in nature. Subsequent studies have revealed several applications for these nanoparticles, but their chemical composition remained unknown. Here, we describe an isolation procedure to obtain gram quantities of ivy nanoparticles from adventitious roots. In addition, ultraviolet/visible (UV/Vis) spectroscopy, inductively coupled plasma mass spectrometry (ICP-MS), elemental analysis, fourier transform infrared spectroscopy (FTIR), and gel electrophoresis were conducted to identify the chemical nature of the ivy nanoparticles. Based on this comprehensive analysis, we conclude that the ivy nanoparticlesmore » are proteinaceous consisting of 51.77% carbon, 4.72% nitrogen, and 0.32% sulfur, without the presence of metals. Liquid chromatography tandem mass spectrometry (LC-MS/MS) based protein profiling revealed the presence of at least 6 proteins, including heat shock proteins and other large molecular weight proteins. Identification of these protein candidates will facilitate gene discovery and bioproduction of ivy nanoparticles.« less

Methods of chemical and phase composition analysis of gallstones

NASA Astrophysics Data System (ADS)

Suvorova, E. I.; Pantushev, V. V.; Voloshin, A. E.

2017-11-01

This review presents the instrumental methods used for chemical and phase composition investigation of gallstones. A great body of data has been collected in the literature on the presence of elements and their concentrations, obtained by fluorescence microscopy, X-ray fluorescence spectroscopy, neutron activation analysis, proton (particle) induced X-ray emission, atomic absorption spectroscopy, high-resolution gamma-ray spectrometry, electron paramagnetic resonance. Structural methods—powder X-ray diffraction, infrared spectroscopy, Raman spectroscopy—provide information about organic and inorganic phases in gallstones. Stone morphology was studied at the macrolevel with optical microscopy. Results obtained by analytical scanning and transmission electron microscopy with X-ray energy dispersive spectrometry are discussed. The chemical composition and structure of gallstones determine the strategy of removing stone from the body and treatment of patients: surgery or dissolution in the body. Therefore one chapter of the review describes the potential of dissolution methods. Early diagnosis and appropriate treatment of the disease depend on the development of clinical methods for in vivo investigation, which gave grounds to present the main characteristics and potential of ultrasonography (ultrasound scanning), magnetic resonance imaging, and X-ray computed tomography.

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.

Improving the analysis of slug tests

USGS Publications Warehouse

McElwee, C.D.

2002-01-01

This paper examines several techniques that have the potential to improve the quality of slug test analysis. These techniques are applicable in the range from low hydraulic conductivities with overdamped responses to high hydraulic conductivities with nonlinear oscillatory responses. Four techniques for improving slug test analysis will be discussed: use of an extended capability nonlinear model, sensitivity analysis, correction for acceleration and velocity effects, and use of multiple slug tests. The four-parameter nonlinear slug test model used in this work is shown to allow accurate analysis of slug tests with widely differing character. The parameter ?? represents a correction to the water column length caused primarily by radius variations in the wellbore and is most useful in matching the oscillation frequency and amplitude. The water column velocity at slug initiation (V0) is an additional model parameter, which would ideally be zero but may not be due to the initiation mechanism. The remaining two model parameters are A (parameter for nonlinear effects) and K (hydraulic conductivity). Sensitivity analysis shows that in general ?? and V0 have the lowest sensitivity and K usually has the highest. However, for very high K values the sensitivity to A may surpass the sensitivity to K. Oscillatory slug tests involve higher accelerations and velocities of the water column; thus, the pressure transducer responses are affected by these factors and the model response must be corrected to allow maximum accuracy for the analysis. The performance of multiple slug tests will allow some statistical measure of the experimental accuracy and of the reliability of the resulting aquifer parameters. ?? 2002 Elsevier Science B.V. All rights reserved.

Supersonic Flow of Chemically Reacting Gas-Particle Mixtures. Volume 2: RAMP - A Computer Code for Analysis of Chemically Reacting Gas-Particle Flows

NASA Technical Reports Server (NTRS)

Penny, M. M.; Smith, S. D.; Anderson, P. G.; Sulyma, P. R.; Pearson, M. L.

1976-01-01

A computer program written in conjunction with the numerical solution of the flow of chemically reacting gas-particle mixtures was documented. The solution to the set of governing equations was obtained by utilizing the method of characteristics. The equations cast in characteristic form were shown to be formally the same for ideal, frozen, chemical equilibrium and chemical non-equilibrium reacting gas mixtures. The characteristic directions for the gas-particle system are found to be the conventional gas Mach lines, the gas streamlines and the particle streamlines. The basic mesh construction for the flow solution is along streamlines and normals to the streamlines for axisymmetric or two-dimensional flow. The analysis gives detailed information of the supersonic flow and provides for a continuous solution of the nozzle and exhaust plume flow fields. Boundary conditions for the flow solution are either the nozzle wall or the exhaust plume boundary.

Conducting a SWOT Analysis for Program Improvement

ERIC Educational Resources Information Center

Orr, Betsy

2013-01-01

A SWOT (strengths, weaknesses, opportunities, and threats) analysis of a teacher education program, or any program, can be the driving force for implementing change. A SWOT analysis is used to assist faculty in initiating meaningful change in a program and to use the data for program improvement. This tool is useful in any undergraduate or degree…

Guidelines for the identification of unknown samples for laboratories performing forensic analyses for chemical terrorism.

PubMed

Magnuson, Matthew L; Satzger, R Duane; Alcaraz, Armando; Brewer, Jason; Fetterolf, Dean; Harper, Martin; Hrynchuk, Ronald; McNally, Mary F; Montgomery, Madeline; Nottingham, Eric; Peterson, James; Rickenbach, Michael; Seidel, Jimmy L; Wolnik, Karen

2012-05-01

Since the early 1990s, the FBI Laboratory has sponsored Scientific Working Groups to improve discipline practices and build consensus among the forensic community. The Scientific Working Group on the Forensic Analysis of Chemical, Biological, Radiological and Nuclear Terrorism developed guidance, contained in this document, on issues forensic laboratories encounter when accepting and analyzing unknown samples associated with chemical terrorism, including laboratory capabilities and analytical testing plans. In the context of forensic analysis of chemical terrorism, this guidance defines an unknown sample and addresses what constitutes definitive and tentative identification. Laboratory safety, reporting issues, and postreporting considerations are also discussed. Utilization of these guidelines, as part of planning for forensic analysis related to a chemical terrorism incident, may help avoid unfortunate consequences not only to the public but also to the laboratory personnel. 2011 American Academy of Forensic Sciences. Published 2011. This article is a U.S. Government work and is in the public domain in the U.S.A.

Chemical Accident Prevention - Chemicals in your Community

EPA Pesticide Factsheets

This pamphlet summarizes the information you can obtain under Emergency Planning and Community Right-to-Know and Clean Air Act, how you can use these sources to build a snapshot of chemicals stored and released, and how SERCs and LEPCs can improve safety.

Chemical Leasing business models and corporate social responsibility.

PubMed

Moser, Frank; Jakl, Thomas; Joas, Reihard; Dondi, Francesco

2014-11-01

Chemical Leasing is a service-oriented business model that shifts the focus from increasing sales volume of chemicals towards a value-added approach. Recent pilot projects have shown the economic benefits of introducing Chemical Leasing business models in a broad range of sectors. A decade after its introduction, the promotion of Chemical Leasing is still predominantly done by the public sector and international organizations. We show in this paper that awareness-raising activities to disseminate information on this innovative business model mainly focus on the economic benefits. We argue that selling Chemical Leasing business models solely on the grounds of economic and ecological considerations falls short of branding it as a corporate social responsibility initiative, which, for this paper, is defined as a stakeholder-oriented concept that extends beyond the organization's boundaries and is driven by an ethical understanding of the organization's responsibility for the impact of its business activities. For the analysis of Chemical Leasing business models, we introduce two case studies from the water purification and metal degreasing fields, focusing on employees and local communities as two specific stakeholder groups of the company introducing Chemical Leasing. The paper seeks to demonstrate that Chemical Leasing business models can be branded as a corporate social responsibility initiative by outlining the vast potential of Chemical Leasing to improve occupational health and safety and to strengthen the ability of companies to protect the environment from the adverse effects of the chemicals they apply.

Chemical elemental analysis of single acoustic-levitated water droplets by laser-induced breakdown spectroscopy.

PubMed

Contreras, Victor; Valencia, Ricardo; Peralta, Jairo; Sobral, H; Meneses-Nava, M A; Martinez, Horacio

2018-05-15

Laser-induced breakdown spectroscopy is presented for trace element detection of liquid samples by analyzing a single droplet levitated by ultrasonic waves. A single liquid droplet is placed in the node of a standing acoustic wave produced by a uniaxial levitator for further chemical analysis. The acoustic levitator consists of a commercial Langevin-type transducer, attached to a concave mechanical amplifier, and a concave reflector. A micro-syringe was used to manually place individual liquid droplet samples in the acoustic levitation system. For chemical analysis, a laser-induced plasma is produced by focusing a single laser pulse on the levitated water droplet after it partially dries. The performance of the acoustic levitator on micron-sized droplets is discussed, and the detection of Ba, Cd, Hg, and Pb at parts per million (milligrams/liter) and sub-parts per million levels is reported. The process, starting from placing the sample in the acoustic levitator and ending on the chemical identification of the traces, takes a few minutes. The approach is particularly interesting in applications demanding limited volumes of liquid samples and relative simple and inexpensive techniques.

Assessing Plausibility of Tentative Chemical Identifications from Suspect Screening Analyses via Chemical Function

EPA Science Inventory

Suspect screening (SSA) and non-targeted analysis (NTA) have become increasingly useful methods for identifying chemicals in indoor environments, which is where many chemical exposures occur. However, the tentative chemical identifications from these analyses must be confirmed. T...

Environmental Chemicals in Urine and Blood: Improving Methods for Creatinine and Lipid Adjustment.

PubMed

O'Brien, Katie M; Upson, Kristen; Cook, Nancy R; Weinberg, Clarice R

2016-02-01

Investigators measuring exposure biomarkers in urine typically adjust for creatinine to account for dilution-dependent sample variation in urine concentrations. Similarly, it is standard to adjust for serum lipids when measuring lipophilic chemicals in serum. However, there is controversy regarding the best approach, and existing methods may not effectively correct for measurement error. We compared adjustment methods, including novel approaches, using simulated case-control data. Using a directed acyclic graph framework, we defined six causal scenarios for epidemiologic studies of environmental chemicals measured in urine or serum. The scenarios include variables known to influence creatinine (e.g., age and hydration) or serum lipid levels (e.g., body mass index and recent fat intake). Over a range of true effect sizes, we analyzed each scenario using seven adjustment approaches and estimated the corresponding bias and confidence interval coverage across 1,000 simulated studies. For urinary biomarker measurements, our novel method, which incorporates both covariate-adjusted standardization and the inclusion of creatinine as a covariate in the regression model, had low bias and possessed 95% confidence interval coverage of nearly 95% for most simulated scenarios. For serum biomarker measurements, a similar approach involving standardization plus serum lipid level adjustment generally performed well. To control measurement error bias caused by variations in serum lipids or by urinary diluteness, we recommend improved methods for standardizing exposure concentrations across individuals.

Field-scale simulation of chemical flooding

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

Saad, N.

1989-01-01

A three-dimensional compositional chemical flooding simulator (UTCHEM) has been improved. The new mathematical formulation, boundary conditions, and a description of the physicochemical models of the simulator are presented. This improved simulator has been used for the study of the low tension pilot project at the Big Muddy field near Casper, Wyoming. Both the tracer injection conducted prior to the injection of the chemical slug, and the chemical flooding stages of the pilot project, have been analyzed. Not only the oil recovery but also the tracers, polymer, alcohol and chloride histories have been successfully matched with field results. Simulation results indicatemore » that, for this fresh water reservoir, the salinity gradient during the preflush and the resulting calcium pickup by the surfactant slug played a major role in the success of the project. In addition, analysis of the effects of the crossflow on the performance of the pilot project indicates that, for the well spacing of the pilot, crossflow does not play as important a role as it might for a large-scale project. To improve the numerical efficiency of the simulator, a third order convective differencing scheme has been applied to the simulator. This method can be used with non-uniform mesh, and therefore is suited for simulation studies of large-scale multiwell heterogeneous reservoirs. Comparison of the results with one and two dimensional analytical solutions shows that this method is effective in eliminating numerical dispersion using relatively large grid blocks. Results of one, two and three-dimensional miscible water/tracer flow, water flooding, polymer flooding, and micellar-polymer flooding test problems, and results of grid orientation studies, are presented.« less

Molecular structure, vibrational analysis (IR and Raman) and quantum chemical investigations of 1-aminoisoquinoline

NASA Astrophysics Data System (ADS)

Sivaprakash, S.; Prakash, S.; Mohan, S.; Jose, Sujin P.

2017-12-01

Quantum chemical calculations of energy and geometrical parameters of 1-aminoisoquinoline [1-AIQ] were carried out by using DFT/B3LYP method using 6-311G (d,p), 6-311G++(d,p) and cc-pVTZ basis sets. The vibrational wavenumbers were computed for the energetically most stable, optimized geometry. The vibrational assignments were performed on the basis of potential energy distribution (PED) using VEDA program. The NBO analysis was done to investigate the intra molecular charge transfer of the molecule. The frontier molecular orbital (FMO) analysis was carried out and the chemical reactivity descriptors of the molecule were studied. The Mulliken charge analysis, molecular electrostatic potential (MEP), HOMO-LUMO energy gap and the related properties were also investigated at B3LYP level. The absorption spectrum of the molecule was studied from UV-Visible analysis by using time-dependent density functional theory (TD-DFT). Fourier Transform Infrared spectrum (FT-IR) and Raman spectrum of 1-AIQ compound were analyzed and recorded in the range 4000-400 cm-1 and 3500-100 cm-1 respectively. The experimentally determined wavenumbers were compared with those calculated theoretically and they complement each other.

Scanning photoelectron microscope for nanoscale three-dimensional spatial-resolved electron spectroscopy for chemical analysis.

PubMed

Horiba, K; Nakamura, Y; Nagamura, N; Toyoda, S; Kumigashira, H; Oshima, M; Amemiya, K; Senba, Y; Ohashi, H

2011-11-01

In order to achieve nondestructive observation of the three-dimensional spatially resolved electronic structure of solids, we have developed a scanning photoelectron microscope system with the capability of depth profiling in electron spectroscopy for chemical analysis (ESCA). We call this system 3D nano-ESCA. For focusing the x-ray, a Fresnel zone plate with a diameter of 200 μm and an outermost zone width of 35 nm is used. In order to obtain the angular dependence of the photoelectron spectra for the depth-profile analysis without rotating the sample, we adopted a modified VG Scienta R3000 analyzer with an acceptance angle of 60° as a high-resolution angle-resolved electron spectrometer. The system has been installed at the University-of-Tokyo Materials Science Outstation beamline, BL07LSU, at SPring-8. From the results of the line-scan profiles of the poly-Si/high-k gate patterns, we achieved a total spatial resolution better than 70 nm. The capability of our system for pinpoint depth-profile analysis and high-resolution chemical state analysis is demonstrated. © 2011 American Institute of Physics

In vitro test systems supporting the development of improved pest control methods: a case study with chemical mixtures and bivalve biofoulers.

PubMed

Silva, Carlos; Nunes, Bruno; Nogueira, António Ja; Gonçalves, Fernando; Pereira, Joana L

2016-11-01

Using the bivalve macrofouler Corbicula fluminea, the suitability of in vitro testing as a stepping stone towards the improvement of control methods based on chemical mixtures was addressed in this study. In vitro cholinesterase (ChE) activity inhibition following single exposure of C. fluminea tissue to four model chemicals (the organophosphates dimethoate and dichlorvos, copper and sodium dodecyl phosphate [SDS]) was first assessed. Consequently, mixtures of dimethoate with copper and dichlorvos with SDS were tested and modelled; mixtures with ChE revealed synergistic interactions for both chemical pairs. These synergic combinations were subsequently validated in vivo and the increased control potential of these selected combinations was verified, with gains of up to 50% in C. fluminea mortality relative to corresponding single chemical treatments. Such consistency supports the suitability of using time- and cost-effective surrogate testing platforms to assist the development of biofouling control strategies incorporating mixtures.

Isolation and chemical analysis of nanoparticles from English ivy (Hedera helix L.)

PubMed Central

Lenaghan, Scott C.; Burris, Jason N.; Chourey, Karuna; Huang, Yujian; Xia, Lijin; Lady, Belinda; Sharma, Ritin; Pan, Chongle; LeJeune, Zorabel; Foister, Shane; Hettich, Robert L.; Stewart, C. Neal; Zhang, Mingjun

2013-01-01

Bio-inspiration for novel adhesive development has drawn increasing interest in recent years with the discovery of the nanoscale morphology of the gecko footpad and mussel adhesive proteins. Similar to these animal systems, it was discovered that English ivy (Hedera helix L.) secretes a high strength adhesive containing uniform nanoparticles. Recent studies have demonstrated that the ivy nanoparticles not only contribute to the high strength of this adhesive, but also have ultraviolet (UV) protective abilities, making them ideal for sunscreen and cosmetic fillers, and may be used as nanocarriers for drug delivery. To make these applications a reality, the chemical nature of the ivy nanoparticles must be elucidated. In the current work, a method was developed to harvest bulk ivy nanoparticles from an adventitious root culture system, and the chemical composition of the nanoparticles was analysed. UV/visible spectroscopy, inductively coupled plasma mass spectrometry, Fourier transform infrared spectroscopy and electrophoresis were used in this study to identify the chemical nature of the ivy nanoparticles. Based on this analysis, we conclude that the ivy nanoparticles are proteinaceous. PMID:23883948

The challenge of predicting problematic chemicals using a decision analysis tool: Triclosan as a case study.

PubMed

Perez, Angela L; Gauthier, Alison M; Ferracini, Tyler; Cowan, Dallas M; Kingsbury, Tony; Panko, Julie

2017-01-01

Manufacturers lack a reliable means for determining whether a chemical will be targeted for deselection from their supply chain. In this analysis, 3 methods for determining whether a specific chemical (triclosan) would meet the criteria necessary for being targeted for deselection are presented. The methods included a list-based approach, use of a commercially available chemical assessment software tool run in 2 modes, and a public interest evaluation. Our results indicated that triclosan was included on only 6 of the lists reviewed, none of which were particularly influential in chemical selection decisions. The results from the chemical assessment tool evaluations indicated that human and ecological toxicity for triclosan is low and received scores indicating that the chemical would be considered of low concern. However, triclosan's peak public interest tracked several years in advance of increased regulatory scrutiny of this chemical suggesting that public pressure may have been influential in deselection decisions. Key data gaps and toxicity endpoints not yet regulated such as endocrine disruption potential or phototoxicity, but that are important to estimate the trajectory for deselection of a chemical, are discussed. Integr Environ Assess Manag 2017;13:198-207. © 2016 SETAC. © 2016 SETAC.

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.;

Multi-Phenomenological Analysis of the 12 August 2015 Tianjin, China Chemical Explosion

NASA Astrophysics Data System (ADS)

Pasyanos, M.; Kim, K.; Park, J.; Stump, B. W.; Hayward, C.; Che, I. Y.; Zhao, L.; Myers, S. C.

2016-12-01

We perform a multi-phenomenological analysis of the massive near-surface chemical explosions that occurred in Tianjin, China on 12 August 2015. A recent assessment of these events was performed by Zhao et al. (2016) using local (< 100 km) seismic data. This study considers a regional assessment of the same sequence in the absence of having any local data. We provide additional insight by combining regional seismic analysis with the use of infrasound signals and an assessment of the event crater. Event locations using infrasound signals recorded at Korean and IMS arrays are estimated based on the Bayesian Infrasonic Source Location (BISL) method (Modrak et al., 2010), and improved with azimuthal corrections using a raytracing (Blom and Waxler, 2012) and the Ground-to-Space (G2S) atmospheric models (Drob et al., 2003). The location information provided from the infrasound signals is then merged with the regional seismic arrivals to produce a joint event location. The yields of the events are estimated from seismic and infrasonic observations. Seismic waveform envelope method (Pasyanos et al., 2012) including the free surface effect (Pasyanos and Ford, 2015) is applied to regional seismic signals. Waveform inversion method (Kim and Rodgers, 2016) is used for infrasound signals. A combination of the seismic and acoustic signals can provide insights on the energy partitioning and break the tradeoffs between the yield and the depth/height of explosions, resulting in a more robust estimation of event yield. The yield information from the different phenomenologies are combined through the use of likelihood functions.

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.

Chemical passivation as a method of improving the electrochemical corrosion resistance of Co-Cr-based dental alloy.

PubMed

Rylska, Dorota; Sokołowski, Grzegorz; Sokołowski, Jerzy; Łukomska-Szymańska, Monika

2017-01-01

The purpose of the study was to evaluate corrosion resistance of Wirobond C® alloy after chemical passivation treatment. The alloy surface undergone chemical passivation treatment in four different media. Corrosion studies were carried out by means of electrochemical methods in saline solution. Corrosion effects were determined using SEM. The greatest increase in the alloy polarization resistance was observed for passive layer produced in Na2SO4 solution with graphite. The same layer caused the highest increase in corrosion current. Generally speaking, the alloy passivation in Na2SO4 solution with graphite caused a substantial improvement of the corrosion resistance. The sample after passivation in Na2SO4 solution without graphite, contrary to others, lost its protective properties along with successive anodic polarization cycles. The alloy passivation in Na3PO4 solution with graphite was the only one that caused a decrease in the alloy corrosion properties. The SEM studies of all samples after chemical passivation revealed no pit corrosion - in contrast to the sample without any modification. Every successive polarization cycle in anodic direction of pure Wirobond C® alloy enhances corrosion resistance shifting corrosion potential in the positive direction and decreasing corrosion current value. The chemical passivation in solutions with low pH values decreases susceptibility to electrochemical corrosion of Co-Cr dental alloy. The best protection against corrosion was obtained after chemical passivation of Wirobond C® in Na2SO4 solution with graphite. Passivation with Na2SO4 in solution of high pH does not cause an increase in corrosion resistance of WIROBOND C. Passivation process increases alloy resistance to pit corrosion.

Improving the Discipline of Cost Estimation and Analysis

NASA Technical Reports Server (NTRS)

Piland, William M.; Pine, David J.; Wilson, Delano M.

2000-01-01

The need to improve the quality and accuracy of cost estimates of proposed new aerospace systems has been widely recognized. The industry has done the best job of maintaining related capability with improvements in estimation methods and giving appropriate priority to the hiring and training of qualified analysts. Some parts of Government, and National Aeronautics and Space Administration (NASA) in particular, continue to need major improvements in this area. Recently, NASA recognized that its cost estimation and analysis capabilities had eroded to the point that the ability to provide timely, reliable estimates was impacting the confidence in planning man), program activities. As a result, this year the Agency established a lead role for cost estimation and analysis. The Independent Program Assessment Office located at the Langley Research Center was given this responsibility.

Chemical phase analysis of seed mediated synthesized anisotropic silver nanoparticles

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

Bharti, Amardeep, E-mail: abharti@pu.ac.in; Goyal, Navdeep; Singh, Suman

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)

Optical and chemical analysis of iron in Luna 20 plagioclase.

NASA Technical Reports Server (NTRS)

Bell, P. M.; Mao, H. K.

1973-01-01

Review of analytical data on the iron content of Luna 20 anorthitic plagioclase, obtained by a highly sensitive technique for measuring polarized absorption related to crystal-field splittings and by automated electron microprobe analysis of oriented single crystals. The iron content is found to range from a few hundredths to a few tenths of a weight per cent from crystal to crystal. The optical and chemical properties of the iron appear to be caused by postcrystallization migration and exsolution. Postcrystallization effects may obscure evidence of the original oxidation state and iron concentration of these crystals.

Improvements in analysis techniques for segmented mirror arrays

NASA Astrophysics Data System (ADS)

Michels, Gregory J.; Genberg, Victor L.; Bisson, Gary R.

2016-08-01

The employment of actively controlled segmented mirror architectures has become increasingly common in the development of current astronomical telescopes. Optomechanical analysis of such hardware presents unique issues compared to that of monolithic mirror designs. The work presented here is a review of current capabilities and improvements in the methodology of the analysis of mechanically induced surface deformation of such systems. The recent improvements include capability to differentiate surface deformation at the array and segment level. This differentiation allowing surface deformation analysis at each individual segment level offers useful insight into the mechanical behavior of the segments that is unavailable by analysis solely at the parent array level. In addition, capability to characterize the full displacement vector deformation of collections of points allows analysis of mechanical disturbance predictions of assembly interfaces relative to other assembly interfaces. This capability, called racking analysis, allows engineers to develop designs for segment-to-segment phasing performance in assembly integration, 0g release, and thermal stability of operation. The performance predicted by racking has the advantage of being comparable to the measurements used in assembly of hardware. Approaches to all of the above issues are presented and demonstrated by example with SigFit, a commercially available tool integrating mechanical analysis with optical analysis.

Improvement of chemical vapor deposition process for production of large diameter carbon base monofilaments

NASA Technical Reports Server (NTRS)

Hough, R. L.; Richmond, R. D.

1971-01-01

Research was conducted to develop large diameter carbon monofilament, containing 25 to 35 mole % element boron, in the 2.0 to 10.0 mil diameter range using the chemical vapor deposition process. The objective of the program was to gain an understanding of the critical process variables and their effect on fiber properties. Synthesis equipment was modified to allow these variables to be studied. Improved control of synthesis variables permitted reduction in scatter of properties of the monofilaments. Monofilaments have been synthesized in the 3.0 to nearly 6.0 mil diameter range having measured values up to 552,000 psi for ultimate tensile strength and up to 30 million psi for elastic modulus.

IRB Process Improvements: A Machine Learning Analysis.

PubMed

Shoenbill, Kimberly; Song, Yiqiang; Cobb, Nichelle L; Drezner, Marc K; Mendonca, Eneida A

2017-06-01

Clinical research involving humans is critically important, but it is a lengthy and expensive process. Most studies require institutional review board (IRB) approval. Our objective is to identify predictors of delays or accelerations in the IRB review process and apply this knowledge to inform process change in an effort to improve IRB efficiency, transparency, consistency and communication. We analyzed timelines of protocol submissions to determine protocol or IRB characteristics associated with different processing times. Our evaluation included single variable analysis to identify significant predictors of IRB processing time and machine learning methods to predict processing times through the IRB review system. Based on initial identified predictors, changes to IRB workflow and staffing procedures were instituted and we repeated our analysis. Our analysis identified several predictors of delays in the IRB review process including type of IRB review to be conducted, whether a protocol falls under Veteran's Administration purview and specific staff in charge of a protocol's review. We have identified several predictors of delays in IRB protocol review processing times using statistical and machine learning methods. Application of this knowledge to process improvement efforts in two IRBs has led to increased efficiency in protocol review. The workflow and system enhancements that are being made support our four-part goal of improving IRB efficiency, consistency, transparency, and communication.

PH Sensitive Polymers for Improving Reservoir Sweep and Conformance Control in Chemical Flooring

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

Mukul Sharma; Steven Bryant; Chun Huh

There is an increasing opportunity to recover bypassed oil from depleted, mature oilfields in the US. The recovery factor in many reservoirs is low due to inefficient displacement of the oil by injected fluids (typically water). The use of chemical flooding methods to increase recovery efficiencies is severely constrained by the inability of the injected chemicals to contact the bypassed oil. Low sweep efficiencies are the primary cause of low oil recoveries observed in the field in chemical flooding operations even when lab studies indicate high oil recovery efficiency. Any technology that increases the ability of chemical flooding agents tomore » better contact the remaining oil and reduce the amount of water produced in conjunction with the produced oil will have a significant impact on the cost of producing oil domestically in the US. This translates directly into additional economically recoverable reserves, which extends the economic lives of marginal and mature wells. The objective of this research project was to develop a low-cost, pH-triggered polymer for use in IOR processes to improve reservoir sweep efficiency and reservoir conformance in chemical flooding. Rheological measurements made on the polymer solution, clearly show that it has a low viscosity at low pH and exhibits a sudden increase in viscosity (by 2 orders of magnitude or more) at a pH of 3.5 to 4. This implies that the polymer would preferentially flow into zones containing water since the effective permeability to water is highest in these zones. As the pH of the zone increases due to the buffering capacity of the reservoir rock, the polymer solution undergoes a liquid to gel transition causing a sharp increase in the viscosity of the polymer solution in these zones. This allows operationally robust, in-depth conformance treatment of such water bearing zones and better mobility control. The rheological properties of HPAM solutions were measured. These include: steady-shear viscosity and

Meta-analysis of toxicity and teratogenicity of 133 chemicals from zebrafish developmental toxicity studies

EPA Science Inventory

Zebrafish developmental toxicity testing is an emerging field, which faces considerable challenges regarding data meta-analysis and the establishment of standardized test protocols. Here, we present an initial correlation study on toxicity of 133 chemicals based on data in the li...

Recovery of microbial diversity and activity during bioremediation following chemical oxidation of diesel contaminated soils.

PubMed

Sutton, Nora B; Langenhoff, Alette A M; Lasso, Daniel Hidalgo; van der Zaan, Bas; van Gaans, Pauline; Maphosa, Farai; Smidt, Hauke; Grotenhuis, Tim; Rijnaarts, Huub H M

2014-03-01

To improve the coupling of in situ chemical oxidation and in situ bioremediation, a systematic analysis was performed of the effect of chemical oxidation with Fenton's reagent, modified Fenton's reagent, permanganate, or persulfate, on microbial diversity and activity during 8 weeks of incubation in two diesel-contaminated soils (peat and fill). Chemical oxidant and soil type affected the microbial community diversity and biodegradation activity; however, this was only observed following treatment with Fenton's reagent and modified Fenton's reagent, and in the biotic control without oxidation. Differences in the highest overall removal efficiencies of 69 % for peat (biotic control) and 59 % for fill (Fenton's reagent) were partially explained by changes in contaminant soil properties upon oxidation. Molecular analysis of 16S rRNA and alkane monooxygenase (alkB) gene abundances indicated that oxidation with Fenton's reagent and modified Fenton's reagent negatively affected microbial abundance. However, regeneration occurred, and final relative alkB abundances were 1-2 orders of magnitude higher in chemically treated microcosms than in the biotic control. 16S rRNA gene fragment fingerprinting with DGGE and prominent band sequencing illuminated microbial community composition and diversity differences between treatments and identified a variety of phylotypes within Alpha-, Beta-, and Gammaproteobacteria. Understanding microbial community dynamics during coupled chemical oxidation and bioremediation is integral to improved biphasic field application.

Chemical structural analysis of diamondlike carbon films: II. Raman analysis

NASA Astrophysics Data System (ADS)

Takabayashi, Susumu; Ješko, Radek; Shinohara, Masanori; Hayashi, Hiroyuki; Sugimoto, Rintaro; Ogawa, Shuichi; Takakuwa, Yuji

2018-02-01

The chemical structure of diamondlike carbon (DLC) films, synthesized by photoemission-assisted glow discharge, has been analyzed by Raman spectroscopy. Raman analysis in conjunction with the sp2 cluster model clarified the film structure. The sp2 clusters in DLC films synthesized at low temperature preferred various aliphatic structures. Sufficient argon-ion assist allowed for formation of less strained DLC films containing large amounts of hydrogen. As the synthesis temperature was increased, thermal desorption of hydrogen left carbon dangling bonds with active unpaired electrons in the films, and the reactions that followed created strained films containing aromatic sp2 clusters. In parallel, the desorption of methane molecules from the growing surface by chemisorption of hydrogen radicals prevented the action of argon ions, promoting internal strain of the films. However, in synthesis at very high temperature, where sp2 clusters are sufficiently dominant, the strain was dissolved gradually. In contrast, the DLC films synthesized at low temperature were more stable than other films synthesized at the same temperature because of stable hydrogen-carbon bonds in the films.

Chronological record of environmental chemicals from analysis of stratified vertebrate excretion deposited in a sheltered environment

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

Petit, M.G.; Altenbach, J.S.

1973-01-01

Guano deposits of the migratory free-tailed bat Tadarida brasiliensis are stratified into distinguishable annual layers in some caves in the American Southwest. These layers may be dated and analyzed for environmental chemicals thus providing a chronological record of selected chemicals in the food chain of this mammal. It is found that the annual Hg fluctuations observed in the guano correlate with annual production figures of a nearby copper smelter. Analysis of the terms in a mathematical model suggests that the major mechanism by which smelter mercury enters the bat's food chain is dry fallout. A 1-yr delay time between peaksmore » and dips in industrial output and peaks and dips in the mercury present in guano indicate that industrial mercury is ingested by the bat indirectly via the food chain. The preliminary data presented here indicate that analysis of old deposits (preindustrial revolution) will provide baseline data for environmental chemicals.« less

Correlation of rocket propulsion fuel properties with chemical composition using comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry followed by partial least squares regression analysis.

PubMed

Kehimkar, Benjamin; Hoggard, Jamin C; Marney, Luke C; Billingsley, Matthew C; Fraga, Carlos G; Bruno, Thomas J; Synovec, Robert E

2014-01-31

There is an increased need to more fully assess and control the composition of kerosene-based rocket propulsion fuels such as RP-1. In particular, it is critical to make better quantitative connections among the following three attributes: fuel performance (thermal stability, sooting propensity, engine specific impulse, etc.), fuel properties (such as flash point, density, kinematic viscosity, net heat of combustion, and hydrogen content), and the chemical composition of a given fuel, i.e., amounts of specific chemical compounds and compound classes present in a fuel as a result of feedstock blending and/or processing. Recent efforts in predicting fuel chemical and physical behavior through modeling put greater emphasis on attaining detailed and accurate fuel properties and fuel composition information. Often, one-dimensional gas chromatography (GC) combined with mass spectrometry (MS) is employed to provide chemical composition information. Building on approaches that used GC-MS, but to glean substantially more chemical information from these complex fuels, we recently studied the use of comprehensive two dimensional (2D) gas chromatography combined with time-of-flight mass spectrometry (GC×GC-TOFMS) using a "reversed column" format: RTX-wax column for the first dimension, and a RTX-1 column for the second dimension. In this report, by applying chemometric data analysis, specifically partial least-squares (PLS) regression analysis, we are able to readily model (and correlate) the chemical compositional information provided by use of GC×GC-TOFMS to RP-1 fuel property information such as density, kinematic viscosity, net heat of combustion, and so on. Furthermore, we readily identified compounds that contribute significantly to measured differences in fuel properties based on results from the PLS models. We anticipate this new chemical analysis strategy will have broad implications for the development of high fidelity composition-property models, leading to an

Using microarray analysis to evaluate genetic polymorphisms involved in the metabolism of environmental chemicals.

PubMed

Ban, Susumu; Kondo, Tomoko; Ishizuka, Mayumi; Sasaki, Seiko; Konishi, Kanae; Washino, Noriaki; Fujita, Syoichi; Kishi, Reiko

2007-05-01

The field of molecular biology currently faces the need for a comprehensive method of evaluating individual differences derived from genetic variation in the form of single nucleotide polymorphisms (SNPs). SNPs in human genes are generally considered to be very useful in determining inherited genetic disorders, susceptibility to certain diseases, and cancer predisposition. Quick and accurate discrimination of SNPs is the key characteristic of technology used in DNA diagnostics. For this study, we first developed a DNA microarray and then evaluated its efficacy by determining the detection ability and validity of this method. Using DNA obtained from 380 pregnant Japanese women, we examined 13 polymorphisms of 9 genes, which are associated with the metabolism of environmental chemical compounds found in high frequency among Japanese populations. The ability to detect CYP1A1 I462V, CYP1B1 L432V, GSTP1 I105V and AhR R554K gene polymorphisms was above 98%, and agreement rates when compared with real time PCR analysis methods (kappa values) showed high validity: 0.98 (0.96), 0.97 (0.93), 0.90 (0.81), 0.90 (0.91), respectively. While this DNA microarray analysis should prove important as a method for initial screening, it is still necessary that we find better methods for improving the detection of other gene polymorphisms not part of this study.

Thermo-chemical modelling of a village cookstove for design improvement

NASA Astrophysics Data System (ADS)

Honkalaskar, Vijay H.; Sohoni, Milind; Bhandarkar, Upendra V.

2014-05-01

Cookstove operation comprises three basic processes, namely combustion of firewood, natural air draft due to the buoyancy induced by the temperature difference between the hearth and its surroundings, and heat transfer to the pot, stove body and surrounding atmosphere. Owing to the heterogenous and unsteady burning of solid fuel, there exist nonlinear and dynamic interrelationships among these process parameters. A steady-state analytical model of the cookstove operation is developed for its design improvement by splitting the hearth into three zones to study char combustion, volatile combustion and heat transfer to the pot bottom separately. It comprises a total of seven relations corresponding to a thorough analysis of the three basic processes. A novel method is proposed to model the combustion of wood to mimic the realities closely. Combustion space above the fuel bed is split into 1000 discrete parts to study the combustion of volatiles by considering a set of representative volatile gases. Model results are validated by comparing them with a set of water boiling tests carried on a traditional cookstove in the laboratory. It is found that the major thrust areas to improve the thermal performance are combustion of volatiles and the heat transfer to the pot. It is revealed that the existing design dimensions of the traditional cookstove are close to their optimal values. Addition of twisted-tape inserts in the hearth of the cookstove shows an improvement in the thermal performance due to increase in the heat transfer coefficient to the pot bottom and improved combustion of volatiles.

Analysis of Chemical Signatures of Alkaliphiles using Fatty Acid Methyl Ester Analysis

PubMed Central

Sreenivasulu, Basha; Paramageetham, Chinthala; Sreenivasulu, Dasari; Suman, Bukke; Umamahesh, Katike; Babu, Gundala Prasada

2017-01-01

Background: Fatty acids occur in nearly all living organisms as the important predominant constituents of lipids. While all fatty acids have essentially the same chemical nature, they are an extremely diverse group of compounds. Materials and Methods: To test the hypothesis, fatty acids of alkaliphiles isolates, Bacillus subtilis SVUNM4, Bacillus licheniformis SVUNM8, Bacillus methylotrohicus SVUNM9, and Paenibacillus dendritiformis SVUNM11, were characterized compared using gas chromatography-mass spectrometry (GC-MS) analysis. Results: The content of investigated ten fatty acids, 1, 2-benzenedicarboxylic acid butyl 2-methylpropyl ester, phthalic acid, isobutyl 2-pentyl ester, dibutyl phthalate, cyclotrisiloxane, hexamethyl, cyclotetrasiloxane, octamethyl, dodecamethyl, heptasiloxane 1,1,3,3,5,5,7,7,9,9,11,11,13,13-etradecamethyl, 7,15-dihydroxydehydroabietic acid, methyl ester, di (trimethylsilyl) ether, hentriacontane, 2-thiopheneacetic acid, undec-2-enyl ester, obviously varied among four species, suggesting each species has its own fatty acid pattern. Conclusions: These findings demonstrated that GC-MS-based fatty acid profiling analysis provides the reliable platform to classify these four species, which is helpful for ensuring their biotechnological interest and novel chemotaxonomic. PMID:28717333

Conformational analysis, spectroscopic, structure-activity relations and quantum chemical simulation studies of 4-(trifluoromethyl)benzylamine

NASA Astrophysics Data System (ADS)

Arjunan, V.; Devi, L.; Mohan, S.

2018-05-01

The FT-IR and FT-Raman spectra of 4-trifluoromethylbenzylamine (TFMBA) have been recorded in the range 4000-450 and 4000-100 cm-1 respectively. The conformational analysis of the compound has been carried out to attain stable geometry of the compound. The complete vibrational assignment and analysis of the fundamental modes of the compound are carried out using the experimental FTIR and FT-Raman data and quantum chemical studies. The experimental vibrational frequencies are compared with the wavenumbers obtained theoretically from the B3LYP gradient calculations employing the standard high level 6-311++G** and cc-pVTZ basis sets for the optimised geometry of the compound. The structural parameters, thermodynamic properties and vibrational frequencies of the normal modes obtained from the B3LYP methods are in good agreement with the experimental data. The 1H (400 MHz; CDCl3) and 13C (100 MHz; CDCl3) nuclear magnetic resonance (NMR) spectra were also recorded. The electronic properties, highest occupied molecular orbital and lowest unoccupied molecular orbital energies are measured by DFT approach. The charges of the atoms by natural bond orbital (NBO) analysis are determined by B3LYP/cc-pVTZ method. The structure-chemical reactivity relations of the compound are determined through chemical potential, global hardness, global softness, electronegativity, electrophilicity and local reactivity descriptors by conceptual DFT methods.

Systematic analysis of Ca2+ homeostasis in Saccharomyces cerevisiae based on chemical-genetic interaction profiles

PubMed Central

Ghanegolmohammadi, Farzan; Yoshida, Mitsunori; Ohnuki, Shinsuke; Sukegawa, Yuko; Okada, Hiroki; Obara, Keisuke; Kihara, Akio; Suzuki, Kuninori; Kojima, Tetsuya; Yachie, Nozomu; Hirata, Dai; Ohya, Yoshikazu

2017-01-01

We investigated the global landscape of Ca2+ homeostasis in budding yeast based on high-dimensional chemical-genetic interaction profiles. The morphological responses of 62 Ca2+-sensitive (cls) mutants were quantitatively analyzed with the image processing program CalMorph after exposure to a high concentration of Ca2+. After a generalized linear model was applied, an analysis of covariance model was used to detect significant Ca2+–cls interactions. We found that high-dimensional, morphological Ca2+–cls interactions were mixed with positive (86%) and negative (14%) chemical-genetic interactions, whereas one-dimensional fitness Ca2+–cls interactions were all negative in principle. Clustering analysis with the interaction profiles revealed nine distinct gene groups, six of which were functionally associated. In addition, characterization of Ca2+–cls interactions revealed that morphology-based negative interactions are unique signatures of sensitized cellular processes and pathways. Principal component analysis was used to discriminate between suppression and enhancement of the Ca2+-sensitive phenotypes triggered by inactivation of calcineurin, a Ca2+-dependent phosphatase. Finally, similarity of the interaction profiles was used to reveal a connected network among the Ca2+ homeostasis units acting in different cellular compartments. Our analyses of high-dimensional chemical-genetic interaction profiles provide novel insights into the intracellular network of yeast Ca2+ homeostasis. PMID:28566553

Improvement of the cost-benefit analysis algorithm for high-rise construction projects

NASA Astrophysics Data System (ADS)

Gafurov, Andrey; Skotarenko, Oksana; Plotnikov, Vladimir

2018-03-01

The specific nature of high-rise investment projects entailing long-term construction, high risks, etc. implies a need to improve the standard algorithm of cost-benefit analysis. An improved algorithm is described in the article. For development of the improved algorithm of cost-benefit analysis for high-rise construction projects, the following methods were used: weighted average cost of capital, dynamic cost-benefit analysis of investment projects, risk mapping, scenario analysis, sensitivity analysis of critical ratios, etc. This comprehensive approach helped to adapt the original algorithm to feasibility objectives in high-rise construction. The authors put together the algorithm of cost-benefit analysis for high-rise construction projects on the basis of risk mapping and sensitivity analysis of critical ratios. The suggested project risk management algorithms greatly expand the standard algorithm of cost-benefit analysis in investment projects, namely: the "Project analysis scenario" flowchart, improving quality and reliability of forecasting reports in investment projects; the main stages of cash flow adjustment based on risk mapping for better cost-benefit project analysis provided the broad range of risks in high-rise construction; analysis of dynamic cost-benefit values considering project sensitivity to crucial variables, improving flexibility in implementation of high-rise projects.

TRPV4 inhibition counteracts edema and inflammation and improves pulmonary function and oxygen saturation in chemically induced acute lung injury

PubMed Central

Balakrishna, Shrilatha; Song, Weifeng; Achanta, Satyanarayana; Doran, Stephen F.; Liu, Boyi; Kaelberer, Melanie M.; Yu, Zhihong; Sui, Aiwei; Cheung, Mui; Leishman, Emma; Eidam, Hilary S.; Ye, Guosen; Willette, Robert N.; Thorneloe, Kevin S.; Bradshaw, Heather B.; Matalon, Sadis

2014-01-01

The treatment of acute lung injury caused by exposure to reactive chemicals remains challenging because of the lack of mechanism-based therapeutic approaches. Recent studies have shown that transient receptor potential vanilloid 4 (TRPV4), an ion channel expressed in pulmonary tissues, is a crucial mediator of pressure-induced damage associated with ventilator-induced lung injury, heart failure, and infarction. Here, we examined the effects of two novel TRPV4 inhibitors in mice exposed to hydrochloric acid, mimicking acid exposure and acid aspiration injury, and to chlorine gas, a severe chemical threat with frequent exposures in domestic and occupational environments and in transportation accidents. Postexposure treatment with a TRPV4 inhibitor suppressed acid-induced pulmonary inflammation by diminishing neutrophils, macrophages, and associated chemokines and cytokines, while improving tissue pathology. These effects were recapitulated in TRPV4-deficient mice. TRPV4 inhibitors had similar anti-inflammatory effects in chlorine-exposed mice and inhibited vascular leakage, airway hyperreactivity, and increase in elastance, while improving blood oxygen saturation. In both models of lung injury we detected increased concentrations of N-acylamides, a class of endogenous TRP channel agonists. Taken together, we demonstrate that TRPV4 inhibitors are potent and efficacious countermeasures against severe chemical exposures, acting against exaggerated inflammatory responses, and protecting tissue barriers and cardiovascular function. PMID:24838754

Chemical-induced Vitiligo

PubMed Central

Harris, John E.

2016-01-01

Synopsis Chemical-induced depigmentation of the skin has been recognized for over 75 years, first as an occupational hazard but then extending to those using household commercial products as common as hair dyes. Since their discovery, these chemicals have been used therapeutically in patients with severe vitiligo to depigment their remaining skin and improve their appearance. The importance of recognizing this phenomenon was highlighted during an outbreak of vitiligo in Japan during the summer of 2013, when over 16,000 users of a new skin lightening cosmetic cream developed skin depigmentation at the site of contact with the cream and many in remote areas as well. Depigmenting chemicals appear to be analogs of the amino acid tyrosine that disrupt melanogenesis and result in autoimmunity and melanocyte destruction. Because chemical-induced depigmentation is clinically and histologically indistinguishable from non-chemically induced vitiligo, and because these chemicals appear to induce melanocyte autoimmunity, this phenomenon should be known as “chemical-induced vitiligo”, rather than less accurate terms that have been previously used. PMID:28317525

Classification and statistical analysis of mine spoils chemical composition from Oliete basin (Teruel, NE Spain)

NASA Astrophysics Data System (ADS)

Meseguer, S.; Sanfeliu, T.; Jordán, M. M.

2009-02-01

The Oliete basin (Early Cretaceous, NE Teruel, Spain) is one of the most important areas for the supply of mine spoils used as ball clays for the production of white and red stoneware in the Spanish ceramic industry of wall and floor tiles. This study corresponds to the second part of the paper published recently by Meseguer et al. (Environ Geol 2008) about the use of mine spoils from Teruel coal mining district. The present study shows a statistical data analysis from chemical data (major, minor and trace elements). The performed statistical analysis of chemical data included descriptive statistics and cluster analysis (with ANOVA and Scheffé methods). The cluster analysis of chemical data provided three main groups: C3 with the highest mean SiO2 content (66%) and lowest mean Al2O3 content (20%); C2 with lower SiO2 content (48%) and higher mean Al2O3 content (28%); and C1 with medium values for the SiO2 and Al2O3 mean content. The main applications of these materials are refractory, white and red ceramics, stoneware, heavy ceramics (including red earthenware, bricks and roof tiles), and components of white Portland cement and aluminous cement. Clays from group 2 are used in refractories (with higher kaolinite content, and constrictions to CaO + MgO and K2O + Na2O contents). All materials can be used in fine ceramics (white or red, according to the Fe2O3 + TiO2 content).

Mechanistic insights into chemical and photochemical transformations of bismuth vanadate photoanodes

PubMed Central

Toma, Francesca M.; Cooper, Jason K.; Kunzelmann, Viktoria; McDowell, Matthew T.; Yu, Jie; Larson, David M.; Borys, Nicholas J.; Abelyan, Christine; Beeman, Jeffrey W.; Yu, Kin Man; Yang, Jinhui; Chen, Le; Shaner, Matthew R.; Spurgeon, Joshua; Houle, Frances A.; Persson, Kristin A.; Sharp, Ian D.

2016-01-01

Artificial photosynthesis relies on the availability of semiconductors that are chemically stable and can efficiently capture solar energy. Although metal oxide semiconductors have been investigated for their promise to resist oxidative attack, materials in this class can suffer from chemical and photochemical instability. Here we present a methodology for evaluating corrosion mechanisms and apply it to bismuth vanadate, a state-of-the-art photoanode. Analysis of changing morphology and composition under solar water splitting conditions reveals chemical instabilities that are not predicted from thermodynamic considerations of stable solid oxide phases, as represented by the Pourbaix diagram for the system. Computational modelling indicates that photoexcited charge carriers accumulated at the surface destabilize the lattice, and that self-passivation by formation of a chemically stable surface phase is kinetically hindered. Although chemical stability of metal oxides cannot be assumed, insight into corrosion mechanisms aids development of protection strategies and discovery of semiconductors with improved stability. PMID:27377305

Mechanistic insights into chemical and photochemical transformations of bismuth vanadate photoanodes

DOE PAGES

Toma, Francesca M.; Cooper, Jason K.; Kunzelmann, Viktoria; ...

2016-07-05

Artificial photosynthesis relies on the availability of semiconductors that are chemically stable and can efficiently capture solar energy. Although metal oxide semiconductors have been investigated for their promise to resist oxidative attack, materials in this class can suffer from chemical and photochemical instability. Here we present a methodology for evaluating corrosion mechanisms and apply it to bismuth vanadate, a state-of-the-art photoanode. Analysis of changing morphology and composition under solar water splitting conditions reveals chemical instabilities that are not predicted from thermodynamic considerations of stable solid oxide phases, as represented by the Pourbaix diagram for the system. Computational modelling indicates thatmore » photoexcited charge carriers accumulated at the surface destabilize the lattice, and that self-passivation by formation of a chemically stable surface phase is kinetically hindered. Although chemical stability of metal oxides cannot be assumed, insight into corrosion mechanisms aids development of protection strategies and discovery of semiconductors with improved stability.« less

Adapting Job Analysis Methodology to Improve Evaluation Practice

ERIC Educational Resources Information Center

Jenkins, Susan M.; Curtin, Patrick

2006-01-01

This article describes how job analysis, a method commonly used in personnel research and organizational psychology, provides a systematic method for documenting program staffing and service delivery that can improve evaluators' knowledge about program operations. Job analysis data can be used to increase evaluators' insight into how staffs…

Determining high-quality critical body residues for multiple species and chemicals by applying improved experimental design and data interpretation concepts.

PubMed

van der Heijden, Stephan A; Hermens, Joop L M; Sinnige, Theo L; Mayer, Philipp; Gilbert, Dorothea; Jonker, Michiel T O

2015-02-03

Ecotoxicological effect data are generally expressed as effective concentrations in the external exposure medium and do thus not account for differences in chemical uptake, bioavailability, and metabolism, which can introduce substantial data variation. The Critical Body Residue (CBR) concept provides clear advantages, because it links effects directly to the internal exposure. Using CBRs instead of external concentrations should therefore reduce variability. For compounds that act via narcosis even a constant CBR has been proposed. Despite the expected uniformity, CBR values for these compounds still show large variability, possibly due to biased and inconsistent experimental testing. In the present study we tested whether variation in CBR data can be substantially reduced when using an improved experimental design and avoiding confounding factors. The aim was to develop and apply a well-defined test protocol for accurately and precisely measuring CBR data, involving improved (passive) dosing, sampling, and processing of organisms. The chemicals 1,2,4-trichlorobenzene, 1,2,3,4-tetrachlorobenzene, 2,3,4-trichloroaniline, 2,3,5,6-tetrachloroaniline, 4-chloro-3-methylphenol, pentylbenzene, pyrene, and bromophos-methyl were tested on Lumbriculus variegatus (California blackworm), Hyalella azteca (scud), and Poecilia reticulata (guppy), which yielded a high-quality database of 348 individual CBR values. Medians of CBR values ranged from 2.1 to 16.1 mmol/kg wet weight (ww) within all combinations of chemicals and species, except for the insecticide bromophos-methyl, for which the median was 1.3 mmol/kg ww. The new database thus covers about one log unit, which is considerably less than in existing databases. Medians differed maximally by a factor of 8.4 between the 7 chemicals but within one species, and by a factor of 2.6 between the three species but for individual chemicals. Accounting for the chemicals' internal distribution to different partitioning domains and

Design and Control of Chemical Grouting : Volume 4 - Executive Summary

DOT National Transportation Integrated Search

1983-04-01

This report focuses on the engineering practice of chemical grouting, summarizing the findings of a study to improve design and control techniques for chemical grouting in soils. Improved methods for the planning, control and evaluation of chemical g...

Evaluating role of interactive visualization tool in improving students' conceptual understanding of chemical equilibrium

NASA Astrophysics Data System (ADS)

Sampath Kumar, Bharath

interviews pre and post revealed students' mental model or thought process towards chemical equilibrium. Simulations used in the study were developed using the SCRATCH software platform. In order to test the effect of visualization tool on students' conceptual understanding of chemical equilibrium, an ANCOVA analysis was conducted. Results from a one-factor ANCOVA showed posttest scores were significantly higher for the experimental group (Mpostadj. = 7.27 SDpost = 1.387) relative to the control group (Mpostadj. = 2.67, SDpost = 1.371) after adjusting for pretest scores, F (1,24) = 71.82, MSE = 1.497, p = 0.03, eta 2p = 0.75, d = 3.33. Cohen's d was converted to an attenuated effect size d* using the procedure outlined in Thompson (2006). The adjusted (for pretest scores) group mean difference estimate without measure error correction for the posttest scores and the pretest scores was 4.2 with a Cohen's d = 3.04. An alternate approach reported in Cho and Preacher (2015) was used to determine effect size. The adjusted (for pretest scores) group mean difference estimate with measurement error correction only for the posttest scores (but not with measurement error correction for the pretest scores) was 4.99 with a Cohen's d = 3.61. Finally, the adjusted (for pretest scores) group mean difference estimate with measurement error correction for both pretest and posttest scores was 4.23 with a Cohen's d = 3.07. From a quantitative perspective, these effect size indicate a strong relationship between the experimental intervention provided and students' conceptual understanding of chemical equilibrium concepts. That is, those students who received the experimental intervention had exceptionally higher. KEYWORDS: Chemical Equilibrium, Visualization, Alternate Conceptions, Ontological Shift. Simulations.

Doppler Imaging and Chemical Abundance Analysis of EK Dra: Capabilities of Small Telescopes

NASA Astrophysics Data System (ADS)

Kilicoglu, Tolgahan; Senavci, H. V.; Bahar, E.; Isik, E.; Montes, D.; Hussain, G. A. J.

2018-04-01

We investigate the chromospheric and spot activity behaviour of the young Solar-like star EK Dra via Doppler imaging and spectral synthesis methods, using mid-resolution time series spectra of the system. We also present the atmospheric parameters and detailed elemental photospheric abundances of the star. The chemical abundance pattern of EK Dra do not suggest any remarkable peculiarities except few elements. The Titanium Oxide (TiO) bandheads at 7000 - 7100 A region also give clues about the spot temperature that may be cooler than 4000 K. In addition, we also discuss the capabilities of small telescopes (40 cm in our case) and medium resolution spectrographs in terms of Doppler imaging and chemical abundance analysis.

Toward Improved Fidelity of Thermal Explosion Simulations

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

Nichols, A L; Becker, R; Howard, W M

2009-07-17

We will present results of an effort to improve the thermal/chemical/mechanical modeling of HMX based explosive like LX04 and LX10 for thermal cook-off. The original HMX model and analysis scheme were developed by Yoh et.al. for use in the ALE3D modeling framework. The current results were built to remedy the deficiencies of that original model. We concentrated our efforts in four areas. The first area was addition of porosity to the chemical material model framework in ALE3D that is used to model the HMX explosive formulation. This is needed to handle the roughly 2% porosity in solid explosives. The secondmore » area was the improvement of the HMX reaction network, which included the inclusion of a reactive phase change model base on work by Henson et.al. The third area required adding early decomposition gas species to the CHEETAH material database to develop more accurate equations of state for gaseous intermediates and products. Finally, it was necessary to improve the implicit mechanics module in ALE3D to more naturally handle the long time scales associated with thermal cook-off. The application of the resulting framework to the analysis of the Scaled Thermal Explosion (STEX) experiments will be discussed.« less

Toward Improved Fidelity of Thermal Explosion Simulations

NASA Astrophysics Data System (ADS)

Nichols, A. L.; Becker, R.; Howard, W. M.; Wemhoff, A.

2009-12-01

We will present results of an effort to improve the thermal/chemical/mechanical modeling of HMX based explosives like LX04 and LX10 for thermal cook-off The original HMX model and analysis scheme were developed by Yoh et al. for use in the ALE3D modeling framework. The current results were built to remedy the deficiencies of that original model. We concentrated our efforts in four areas. The first area was addition of porosity to the chemical material model framework in ALE3D that is used to model the HMX explosive formulation. This is needed to handle the roughly 2% porosity in solid explosives. The second area was the improvement of the HMX reaction network, which included a reactive phase change model base on work by Henson et al. The third area required adding early decomposition gas species to the CHEETAH material database to develop more accurate equations of state for gaseous intermediates and products. Finally, it was necessary to improve the implicit mechanics module in ALE3D to more naturally handle the long time scales associated with thermal cook-off The application of the resulting framework to the analysis of the Scaled Thermal Explosion (STEX) experiments will be discussed.

High reactive sulphide chemically supported on silica surface to prepare functional nanoparticle

NASA Astrophysics Data System (ADS)

Chen, Lijuan; Guo, Xiaohui; Jia, Zhixin; Tang, Yuhan; Wu, Lianghui; Luo, Yuanfang; Jia, Demin

2018-06-01

A solid-phase preparation method was applied to obtain a novel, green and effective functional nanoparticle, silica-supported sulfur monochloride (silica-s-S2Cl2), by the chemical reaction between chlorine atom and silicon hydroxyl on the silica surface. Through this chemical reaction, silica surface supported with high content of sulfur, and the functional nanoparticles can not only vulcanize the rubber instead of sulfur or other vulcanizing agent with high performance, but also improve the filler-rubber interaction as a modifier due to the improved modification effect. 29Si NMR, Raman spectroscopy, Element analysis and TGA confirm that the sulfur monochloride is chemically bonded on the silica surface. Cure properties measurement, morphology of filler dispersion, mechanical properties measurement, immobilized polymer layer and oxidation induction time increment together show that the novel vulcanizing agent silica-s-S2Cl2 instead of sulfur in rubber vulcanization gives rise to significant improvement in the crosslinking density and the interfacial adhesion between silica particles and the rubber matrix, which is on account of the promoted vulcanizing on the functional silica nanoparticles surface with the supported sulfur.

Tox21 Enricher: Web-based Chemical/Biological Functional Annotation Analysis Tool Based on Tox21 Toxicity Screening Platform.

PubMed

Hur, Junguk; Danes, Larson; Hsieh, Jui-Hua; McGregor, Brett; Krout, Dakota; Auerbach, Scott

2018-05-01

The US Toxicology Testing in the 21st Century (Tox21) program was established to develop more efficient and human-relevant toxicity assessment methods. The Tox21 program screens >10,000 chemicals using quantitative high-throughput screening (qHTS) of assays that measure effects on toxicity pathways. To date, more than 70 assays have yielded >12 million concentration-response curves. The patterns of activity across assays can be used to define similarity between chemicals. Assuming chemicals with similar activity profiles have similar toxicological properties, we may infer toxicological properties based on its neighbourhood. One approach to inference is chemical/biological annotation enrichment analysis. Here, we present Tox21 Enricher, a web-based chemical annotation enrichment tool for the Tox21 toxicity screening platform. Tox21 Enricher identifies over-represented chemical/biological annotations among lists of chemicals (neighbourhoods), facilitating the identification of the toxicological properties and mechanisms in the chemical set. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Acute Chemical Incidents With Injured First Responders, 2002-2012.

PubMed

Melnikova, Natalia; Wu, Jennifer; Yang, Alice; Orr, Maureen

2018-04-01

IntroductionFirst responders, including firefighters, police officers, emergency medical services, and company emergency response team members, have dangerous jobs that can bring them in contact with hazardous chemicals among other dangers. Limited information is available on responder injuries that occur during hazardous chemical incidents. We analyzed 2002-2012 data on acute chemical incidents with injured responders from 2 Agency for Toxic Substances and Disease Registry chemical incident surveillance programs. To learn more about such injuries, we performed descriptive analysis and looked for trends. The percentage of responders among all injured people in chemical incidents has not changed over the years. Firefighters were the most frequently injured group of responders, followed by police officers. Respiratory system problems were the most often reported injury, and the respiratory irritants, ammonia, methamphetamine-related chemicals, and carbon monoxide were the chemicals more often associated with injuries. Most of the incidents with responder injuries were caused by human error or equipment failure. Firefighters wore personal protective equipment (PPE) most frequently and police officers did so rarely. Police officers' injuries were mostly associated with exposure to ammonia and methamphetamine-related chemicals. Most responders did not receive basic awareness-level hazardous material training. All responders should have at least basic awareness-level hazardous material training to recognize and avoid exposure. Research on improving firefighter PPE should continue. (Disaster Med Public Health Preparedness. 2018;12:211-221).

Methods for improved preconcentrators

DOEpatents

Manginell, Ronald P [Albuquerque, NM; Lewis, Patrick R [Albuquerque, NM; Okandan, Murat [Edgewood, NM

2010-06-01

The present invention relates generally to chemical analysis (e.g. by gas chromatography), and in particular to a compact chemical preconcentrator formed on a substrate with a heatable sorptive membrane that can be used to accumulate and concentrate one or more chemical species of interest over time and then rapidly release the concentrated chemical species upon demand for chemical analysis.

Extract from Fructus cannabis activating calcineurin improved learning and memory in mice with chemical drug-induced dysmnesia.

PubMed

Luo, Jing; Yin, Jiang-Hua; Wu, He-Zhen; Wei, Qun

2003-11-01

To investigate the effects of extract from Fructus cannabis (EFC) that can activate calcineurin on learning and memory impairment induced by chemical drugs in mice. Bovine brain calcineurin and calmodulin were isolated from frozen tissues. The activity of calcineurin was assayed using p-nitrophenyl phosphate (PNPP) as the substrate. Step-down type passive avoidance test and water maze were used together to determine the effects of EFC on learning and memory dysfunction. EFC activated calcineurin activity at a concentration range of 0.01-100 g/L. The maximal value of EFC on calcineurin activity (35 %+/-5 %) appeared at a concentration of 10 g/L. The chemical drugs such as scopolamine, sodium nitrite, and 45 % ethanol, and sodium pentobarbital induced learning and memory dysfunction. EFC administration (0.2, 0.4, and 0.8 g/kg, igx7 d) prolonged the latency and decreased the number of errors in the step-down test. EFC, given for 7 d, enhanced the spatial resolution of amnesic mice in water maze test. EFC overcome amnesia of three stages of memory process at the dose of 0.2 g/kg. EFC with an activation role of calcineurin can improve the impaired learning and memory induced by chemical drugs in mice.

Topological analysis (BCP) of vibrational spectroscopic studies, docking, RDG, DSSC, Fukui functions and chemical reactivity of 2-methylphenylacetic acid

NASA Astrophysics Data System (ADS)

Kavimani, M.; Balachandran, V.; Narayana, B.; Vanasundari, K.; Revathi, B.

2018-02-01

Experimental FT-IR and FT-Raman spectra of 2-methylphenylacetic acid (MPA) were recorded and theoretical values are also analyzed. The non-linear optical (NLO) properties were evaluated by determination of first (5.5053 × 10- 30 e.s.u.) and second hyper-polarizabilities (7.6833 × 10- 36 e.s.u.) of the title compound. The Multiwfn package is used to find the weak non-covalent interaction (Van der Wall interaction) and strong repulsion (steric effect) of the molecule and examined by reduced density gradient. The molecular electrostatic potential (MEP) analysis used to find the most reactive sites for the electrophilic and nucleophilic attack. The chemical activity (electronegativity, hardness, chemical softness and chemical potential) of the title compound was predicted with the help of HOMO-LUMO energy values. The natural bond orbital (NBO) has been analyzed the stability of the molecule arising from the hyper-conjugative interaction. DSSCs were discussed in structural modifications that improve the electron injection efficiency of the title compound (MPA). The Fukui functions are calculated in order to get information associated with the local reactivity properties of the title compound. The binding sites of the two receptors were reported by molecular docking field and active site bond distance is same 1.9 Å. The inhibitor of the title compound forms a stable complex with 1QYV and 2H1K proteins at the binding energies are - 5.38 and - 5.85 (Δ G in kcal/mol).

A chemical-biological similarity-based grouping of complex substances as a prototype approach for evaluating chemical alternatives.

PubMed

Grimm, Fabian A; Iwata, Yasuhiro; Sirenko, Oksana; Chappell, Grace A; Wright, Fred A; Reif, David M; Braisted, John; Gerhold, David L; Yeakley, Joanne M; Shepard, Peter; Seligmann, Bruce; Roy, Tim; Boogaard, Peter J; Ketelslegers, Hans B; Rohde, Arlean M; Rusyn, Ivan

2016-08-21

Comparative assessment of potential human health impacts is a critical step in evaluating both chemical alternatives and existing products on the market. Most alternatives assessments are conducted on a chemical-by-chemical basis and it is seldom acknowledged that humans are exposed to complex products, not individual substances. Indeed, substances of U nknown or V ariable composition, C omplex reaction products, and B iological materials (UVCBs) are ubiquitous in commerce yet they present a major challenge for registration and health assessments. Here, we present a comprehensive experimental and computational approach to categorize UVCBs according to global similarities in their bioactivity using a suite of in vitro models. We used petroleum substances, an important group of UVCBs which are grouped for regulatory approval and read-across primarily on physico-chemical properties and the manufacturing process, and only partially based on toxicity data, as a case study. We exposed induced pluripotent stem cell-derived cardiomyocytes and hepatocytes to DMSO-soluble extracts of 21 petroleum substances from five product groups. Concentration-response data from high-content imaging in cardiomyocytes and hepatocytes, as well as targeted high-throughput transcriptomic analysis of the hepatocytes, revealed distinct groups of petroleum substances. Data integration showed that bioactivity profiling affords clustering of petroleum substances in a manner similar to the manufacturing process-based categories. Moreover, we observed a high degree of correlation between bioactivity profiles and physico-chemical properties, as well as improved groupings when chemical and biological data were combined. Altogether, we demonstrate how novel in vitro screening approaches can be effectively utilized in combination with physico-chemical characteristics to group complex substances and enable read-across. This approach allows for rapid and scientifically-informed evaluation of health

Chemical Sensing for Buried Landmines - Fundamental Processes Influencing Trace Chemical Detection

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

PHELAN, JAMES M.

2002-05-01

Mine detection dogs have a demonstrated capability to locate hidden objects by trace chemical detection. Because of this capability, demining activities frequently employ mine detection dogs to locate individual buried landmines or for area reduction. The conditions appropriate for use of mine detection dogs are only beginning to emerge through diligent research that combines dog selection/training, the environmental conditions that impact landmine signature chemical vapors, and vapor sensing performance capability and reliability. This report seeks to address the fundamental soil-chemical interactions, driven by local weather history, that influence the availability of chemical for trace chemical detection. The processes evaluated include:more » landmine chemical emissions to the soil, chemical distribution in soils, chemical degradation in soils, and weather and chemical transport in soils. Simulation modeling is presented as a method to evaluate the complex interdependencies among these various processes and to establish conditions appropriate for trace chemical detection. Results from chemical analyses on soil samples obtained adjacent to landmines are presented and demonstrate the ultra-trace nature of these residues. Lastly, initial measurements of the vapor sensing performance of mine detection dogs demonstrates the extreme sensitivity of dogs in sensing landmine signature chemicals; however, reliability at these ultra-trace vapor concentrations still needs to be determined. Through this compilation, additional work is suggested that will fill in data gaps to improve the utility of trace chemical detection.« less

Improving the Practical Education of Chemical and Pharmaceutical Engineering Majors in Chinese Universities

ERIC Educational Resources Information Center

Zhao, Feng-qing; Yu, Yi-feng; Ren, Shao-feng; Liu, Shao-jie; Rong, Xin-yu

2014-01-01

Practical education in chemical engineering has drawn increasing attention in recent years. This paper discusses two approaches to teaching and learning about experiments among upper-level chemical and pharmaceutical engineering majors in China. On the basis of years of experience in teaching chemical and pharmaceutical engineering, we propose the…

Chemical Analysis of the Moon at the Surveyor VI Landing Site: Preliminary Results.

PubMed

Turkevich, A L; Patterson, J H; Franzgrote, E J

1968-06-07

The alpha-scattering experiment aboard soft-landing Surveyor VI has provided a chemical analysis of the surface of the moon in Sinus Medii. The preliminary results indicate that, within experimental errors, the composition is the same as that found by Surveyor V in Mare Tranquillitatis. This finding suggests that large portions of the lunar maria resemble basalt in composition.

LSENS: A General Chemical Kinetics and Sensitivity Analysis Code for homogeneous gas-phase reactions. Part 3: Illustrative test problems

NASA Technical Reports Server (NTRS)

Bittker, David A.; Radhakrishnan, Krishnan

1994-01-01

LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 3 of a series of three reference publications that describe LSENS, provide a detailed guide to its usage, and present many example problems. Part 3 explains the kinetics and kinetics-plus-sensitivity analysis problems supplied with LSENS and presents sample results. These problems illustrate the various capabilities of, and reaction models that can be solved by, the code and may provide a convenient starting point for the user to construct the problem data file required to execute LSENS. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions.

Improving the accuracy of effect-directed analysis: the role of bioavailability.

PubMed

You, Jing; Li, Huizhen

2017-12-13

Aquatic ecosystems have been suffering from contamination by multiple stressors. Traditional chemical-based risk assessment usually fails to explain the toxicity contributions from contaminants that are not regularly monitored or that have an unknown identity. Diagnosing the causes of noted adverse outcomes in the environment is of great importance in ecological risk assessment and in this regard effect-directed analysis (EDA) has been designed to fulfill this purpose. The EDA approach is now increasingly used in aquatic risk assessment owing to its specialty in achieving effect-directed nontarget analysis; however, a lack of environmental relevance makes conventional EDA less favorable. In particular, ignoring the bioavailability in EDA may cause a biased and even erroneous identification of causative toxicants in a mixture. Taking bioavailability into consideration is therefore of great importance to improve the accuracy of EDA diagnosis. The present article reviews the current status and applications of EDA practices that incorporate bioavailability. The use of biological samples is the most obvious way to include bioavailability into EDA applications, but its development is limited due to the small sample size and lack of evidence for metabolizable compounds. Bioavailability/bioaccessibility-based extraction (bioaccessibility-directed and partitioning-based extraction) and passive-dosing techniques are recommended to be used to integrate bioavailability into EDA diagnosis in abiotic samples. Lastly, the future perspectives of expanding and standardizing the use of biological samples and bioavailability-based techniques in EDA are discussed.

Computing Equilibrium Chemical Compositions

NASA Technical Reports Server (NTRS)

Mcbride, Bonnie J.; Gordon, Sanford

1995-01-01

Chemical Equilibrium With Transport Properties, 1993 (CET93) computer program provides data on chemical-equilibrium compositions. Aids calculation of thermodynamic properties of chemical systems. Information essential in design and analysis of such equipment as compressors, turbines, nozzles, engines, shock tubes, heat exchangers, and chemical-processing equipment. CET93/PC is version of CET93 specifically designed to run within 640K memory limit of MS-DOS operating system. CET93/PC written in FORTRAN.

The RAMANITA © method for non-destructive and in situ semi-quantitative chemical analysis of mineral solid-solutions by multidimensional calibration of Raman wavenumber shifts

NASA Astrophysics Data System (ADS)

Smith, David C.

2005-08-01

The "RAMANITA ©" method, for semi-quantitative chemical analysis of mineral solid-solutions by multidimensional calibration of Raman wavenumber shifts and mathematical calculation by simultaneous equations, is published here in detail in English for the first time. It was conceived by the present writer 20 years ago for binary and ternary pyroxene and garnet systems. The mathematical description was set out in 1989, but in an abstract in an obscure French special publication. Detailed "step-by-step" calibration of two garnet ternaries, followed by their linking, by M. Pinet and D.C. Smith in the early 1990s provided a hexary garnet database. Much later, using this garnet database, which forms part of his personal database called RAMANITA ©, the present writer began to develop the method by improving the terminology, automating the calculations, discussing problems and experimenting with different real chemical problems in archaeometry. Although this RAMANITA © method has been very briefly mentioned in two recent books, the necessary full mathematical explanation is given only here. The method will find application in any study which requires obtaining a non-destructive semi-quantitative chemical analysis from mineral solid solutions that cannot be analysed by any destructive analytical method, in particular for archaeological, geological or extraterrestrial research projects, e.g. from gemstones or other crystalline artworks of the cultural heritage (especially by Mobile Raman Microscopy (MRM)) in situ in museums or at archaeological sites, including under water for subaquatic archaeometry; from scientifically precious mineral microinclusions (such as garnet or pyroxene within diamond); from minerals in rocks analysed in situ on planetary bodies by a rover (especially "at distance" by telescopy). Recently some other workers have begun deducing chemical compositions from Raman wavenumber shifts in multivariate chemical space, but the philosophical approach is

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

Toxic industrial chemicals and chemical weapons: exposure, identification, and management by syndrome.

PubMed

Tomassoni, Anthony J; French, Robert N E; Walter, Frank G

2015-02-01

Toxidromes aid emergency care providers in the context of the patient presenting with suspected poisoning, unexplained altered mental status, unknown hazardous materials or chemical weapons exposure, or the unknown overdose. The ability to capture an adequate chemical exposure history and to recognize toxidromes may reduce dependence on laboratory tests, speed time to delivery of specific antidote therapy, and improve selection of supportive care practices tailored to the etiologic agent. This article highlights elements of the exposure history and presents selected toxidromes that may be caused by toxic industrial chemicals and chemical weapons. Specific antidotes for toxidromes and points regarding their use, and special supportive measures, are presented. Copyright © 2015 Elsevier Inc. All rights reserved.

The use of chemical treatments for improved comminution of artificial stones.

PubMed

Heimbach, D; Kourambas, J; Zhong, P; Jacobs, J; Hesse, A; Mueller, S C; Delvecchio, F C; Cocks, F H; Preminger, G M

2004-05-01

treated UA stones and hemiacidrin treated magnesium ammonium phosphate hydrogen stones. These data suggest that by altering the chemical environment of the fluid surrounding the stones it is possible to increase the fragility of renal calculi in vitro. These results indicate that appropriate chemical treatments may provide a useful adjunctive modality for improving the efficacy of stone comminution during shock wave lithotripsy.

A new technique to assess dermal absorption of volatile chemicals in vitro by thermal gravimetric analysis.

PubMed

Rauma, Matias; Isaksson, Tina S; Johanson, Gunnar

2006-10-01

Potential health hazards of dermal exposure, variability in reported dermal absorption rates and potential losses from the skin by evaporation indicate a need for a simple, inexpensive and standardized procedure to measure dermal absorption and desorption of chemical substances. The aim of this study was to explore the possibility to measure dermal absorption and desorption of volatile chemicals using a new gravimetric technique, namely thermal gravimetric analysis (TGA), and trypsinated stratum corneum from pig. Changes in skin weight were readily detected before, during and after exposure to vapours of water, 2-propanol, methanol and toluene. The shape and height of the weight curves differed between the four chemicals, reflecting differences in diffusivity and partial pressure and skin:air partitioning, respectively. As the skin weight is highly sensitive to the partial pressure of volatile chemicals, including water, this technique requires carefully controlled conditions with respect to air flow, temperature, chemical vapour generation and humidity. This new technique may help in the assessment of dermal uptake of volatile chemicals. Only a small piece of skin is needed and skin integrity is not necessary, facilitating the use of human samples. The high resolution weight-time curves obtained may also help to elucidate the characteristics of absorption, desorption and diffusion of chemicals in skin.

Changes in Soil Physical and Chemical Properties in Long Term Improved Natural and Traditional Agroforestry Management Systems of Cacao Genotypes in Peruvian Amazon

PubMed Central

Arévalo-Gardini, Enrique; Canto, Manuel; Alegre, Julio; Loli, Oscar; Julca, Alberto; Baligar, Virupax

2015-01-01

Growing cacao (Theobroma cacao L.) in an agroforestry system generates a productive use of the land, preserves the best conditions for physical, chemical and biological properties of tropical soils, and plays an important role in improving cacao production and fertility of degraded tropical soils. The aim of this study was to evaluate the impact of two long term agroforestry systems of cacao management on soil physical and chemical properties in an area originally inhabited by 30 years old native secondary forest (SF). The two agroforestry systems adapted were: improved natural agroforestry system (INAS) where trees without economic value were selectively removed to provide 50% shade and improved traditional agroforestry system (ITAS) where all native trees were cut and burnt in the location. For evaluation of the changes of soil physical and chemical properties with time due to the imposed cacao management systems, plots of 10 cacao genotypes (ICS95, UF613, CCN51, ICT1112, ICT1026, ICT2162, ICT2171, ICT2142, H35, U30) and one plot with a spontaneous hybrid were selected. Soil samples were taken at 0-20, 20-40 and 40-60 cm depths before the installation of the management systems (2004), and then followed at two years intervals. Bulk density, porosity, field capacity and wilting point varied significantly during the years of assessment in the different soil depths and under the systems assessed. Soil pH, CEC, exchangeable Mg and sum of the bases were higher in the INAS than the ITAS. In both systems, SOM, Ext. P, K and Fe, exch. K, Mg and Al+H decreased with years of cultivation; these changes were more evident in the 0-20 cm soil depth. Overall improvement of SOM and soil nutrient status was much higher in the ITAS than INAS. The levels of physical and chemical properties of soil under cacao genotypes showed a marked difference in both systems. PMID:26181053

Changes in soil physical and chemical properties in long term improved natural and traditional agroforestry management systems of cacao genotypes in Peruvian Amazon.

PubMed

Arévalo-Gardini, Enrique; Canto, Manuel; Alegre, Julio; Loli, Oscar; Julca, Alberto; Baligar, Virupax

2015-01-01

Growing cacao (Theobroma cacao L.) in an agroforestry system generates a productive use of the land, preserves the best conditions for physical, chemical and biological properties of tropical soils, and plays an important role in improving cacao production and fertility of degraded tropical soils. The aim of this study was to evaluate the impact of two long term agroforestry systems of cacao management on soil physical and chemical properties in an area originally inhabited by 30 years old native secondary forest (SF). The two agroforestry systems adapted were: improved natural agroforestry system (INAS) where trees without economic value were selectively removed to provide 50% shade and improved traditional agroforestry system (ITAS) where all native trees were cut and burnt in the location. For evaluation of the changes of soil physical and chemical properties with time due to the imposed cacao management systems, plots of 10 cacao genotypes (ICS95, UF613, CCN51, ICT1112, ICT1026, ICT2162, ICT2171, ICT2142, H35, U30) and one plot with a spontaneous hybrid were selected. Soil samples were taken at 0-20, 20-40 and 40-60 cm depths before the installation of the management systems (2004), and then followed at two years intervals. Bulk density, porosity, field capacity and wilting point varied significantly during the years of assessment in the different soil depths and under the systems assessed. Soil pH, CEC, exchangeable Mg and sum of the bases were higher in the INAS than the ITAS. In both systems, SOM, Ext. P, K and Fe, exch. K, Mg and Al+H decreased with years of cultivation; these changes were more evident in the 0-20 cm soil depth. Overall improvement of SOM and soil nutrient status was much higher in the ITAS than INAS. The levels of physical and chemical properties of soil under cacao genotypes showed a marked difference in both systems.

Chemkin-II: A Fortran chemical kinetics package for the analysis of gas-phase chemical kinetics

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

Kee, R.J.; Rupley, F.M.; Miller, J.A.

1989-09-01

This document is the user's manual for the second-generation Chemkin package. Chemkin is a software package for whose purpose is to facilitate the formation, solution, and interpretation of problems involving elementary gas-phase chemical kinetics. It provides an especially flexible and powerful tool for incorporating complex chemical kinetics into simulations of fluid dynamics. The package consists of two major software components: an Interpreter and Gas-Phase Subroutine Library. The Interpreter is a program that reads a symbolic description of an elementary, user-specified chemical reaction mechanism. One output from the Interpreter is a data file that forms a link to the Gas-Phase Subroutinemore » Library. This library is a collection of about 100 highly modular Fortran subroutines that may be called to return information on equation of state, thermodynamic properties, and chemical production rates.« less

Physical and Chemical Analytical Analysis: A key component of Bioforensics

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

Velsko, S P

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 forensicmore » 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

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.

[Nursing workers' perceptions regarding the handling of hazardous chemical waste].

PubMed

Costa, Taiza Florêncio; Felli, Vanda Elisa Andres; Baptista, Patrícia Campos Pavan

2012-12-01

The objectives of this study were to identify the perceptions of nursing workers regarding the handling of hazardous chemical waste at the University of São Paulo University Hospital (HU-USP), and develop a proposal to improve safety measures. This study used a qualitative approach and a convenience sample consisting of eighteen nursing workers. Data collection was performed through focal groups. Thematic analysis revealed four categories that gave evidence of training deficiencies in terms of the stages of handling waste. Difficulties that emerged included a lack of knowledge regarding exposure and its impact, the utilization of personal protective equipment versus collective protection, and suggestions regarding measures to be taken by the institution and workers for the safe handling of hazardous chemical waste. The present data allowed for recommending proposals regarding the safe management of hazardous chemical waste by the nursing staff.

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

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…

Advances in Mid-Infrared Spectroscopy for Chemical Analysis

NASA Astrophysics Data System (ADS)

Haas, Julian; Mizaikoff, Boris

2016-06-01

Infrared spectroscopy in the 3-20 μm spectral window has evolved from a routine laboratory technique into a state-of-the-art spectroscopy and sensing tool by benefitting from recent progress in increasingly sophisticated spectra acquisition techniques and advanced materials for generating, guiding, and detecting mid-infrared (MIR) radiation. Today, MIR spectroscopy provides molecular information with trace to ultratrace sensitivity, fast data acquisition rates, and high spectral resolution catering to demanding applications in bioanalytics, for example, and to improved routine analysis. In addition to advances in miniaturized device technology without sacrificing analytical performance, selected innovative applications for MIR spectroscopy ranging from process analysis to biotechnology and medical diagnostics are highlighted in this review.

Quantifying variability in removal efficiencies of chemicals in activated sludge wastewater treatment plants - a meta-analytical approach.

PubMed

Douziech, Mélanie; Conesa, Irene Rosique; Benítez-López, Ana; Franco, Antonio; Huijbregts, Mark; van Zelm, Rosalie

2018-01-24

Large variations in removal efficiencies (REs) of chemicals have been reported for monitoring studies of activated sludge wastewater treatment plants (WWTPs). In this work, we conducted a meta-analysis on REs (1539 data points) for a set of 209 chemicals consisting of fragrances, surfactants, and pharmaceuticals in order to assess the drivers of the variability relating to inherent properties of the chemicals and operational parameters of activated sludge WWTPs. For a reduced dataset (n = 542), we developed a mixed-effect model (meta-regression) to explore the observed variability in REs for the chemicals using three chemical specific factors and four WWTP-related parameters. The overall removal efficiency of the set of chemicals was 82.1% (95% CI 75.2-87.1%, N = 1539). Our model accounted for 17% of the total variability in REs, while the process-based model SimpleTreat did not perform better than the average of the measured REs. We identified that, after accounting for other factors potentially influencing RE, readily biodegradable compounds were better removed than non-readily biodegradable ones. Further, we showed that REs increased with increasing sludge retention times (SRTs), especially for non-readily biodegradable compounds. Finally, our model highlighted a decrease in RE with increasing K OC . The counterintuitive relationship to K OC stresses the need for a better understanding of electrochemical interactions influencing the RE of ionisable chemicals. In addition, we highlighted the need to improve the modelling of chemicals that undergo deconjugation when predicting RE. Our meta-analysis represents a first step in better explaining the observed variability in measured REs of chemicals. It can be of particular help to prioritize the improvements required in existing process-based models to predict removal efficiencies of chemicals in WWTPs.

Improving Incremental Balance in the GSI 3DVAR Analysis System

NASA Technical Reports Server (NTRS)

Errico, Ronald M.; Yang, Runhua; Kleist, Daryl T.; Parrish, David F.; Derber, John C.; Treadon, Russ

2008-01-01

The Gridpoint Statistical Interpolation (GSI) analysis system is a unified global/regional 3DVAR analysis code that has been under development for several years at the National Centers for Environmental Prediction (NCEP)/Environmental Modeling Center. It has recently been implemented into operations at NCEP in both the global and North American data assimilation systems (GDAS and NDAS). An important aspect of this development has been improving the balance of the analysis produced by GSI. The improved balance between variables has been achieved through the inclusion of a Tangent Linear Normal Mode Constraint (TLNMC). The TLNMC method has proven to be very robust and effective. The TLNMC as part of the global GSI system has resulted in substantial improvement in data assimilation both at NCEP and at the NASA Global Modeling and Assimilation Office (GMAO).

Microfluidic electrochemical device and process for chemical imaging and electrochemical analysis at the electrode-liquid interface in-situ

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

Yu, Xiao-Ying; Liu, Bingwen; Yang, Li

2016-03-01

A microfluidic electrochemical device and process are detailed that provide chemical imaging and electrochemical analysis under vacuum at the surface of the electrode-sample or electrode-liquid interface in-situ. The electrochemical device allows investigation of various surface layers including diffuse layers at selected depths populated with, e.g., adsorbed molecules in which chemical transformation in electrolyte solutions occurs.

Strategies of molecular imprinting-based fluorescence sensors for chemical and biological analysis.

PubMed

Yang, Qian; Li, Jinhua; Wang, Xiaoyan; Peng, Hailong; Xiong, Hua; Chen, Lingxin

2018-07-30

One pressing concern today is to construct sensors that can withstand various disturbances for highly selective and sensitive detecting trace analytes in complicated samples. Molecularly imprinted polymers (MIPs) with tailor-made binding sites are preferred to be recognition elements in sensors for effective targets detection, and fluorescence measurement assists in highly sensitive detection and user-friendly control. Accordingly, molecular imprinting-based fluorescence sensors (MI-FL sensors) have attracted great research interest in many fields such as chemical and biological analysis. Herein, we comprehensively review the recent advances in MI-FL sensors construction and applications, giving insights on sensing principles and signal transduction mechanisms, focusing on general construction strategies for intrinsically fluorescent or nonfluorescent analytes and improvement strategies in sensing performance, particularly in sensitivity. Construction strategies are well overviewed, mainly including the traditional indirect methods of competitive binding against pre-bound fluorescent indicators, employment of fluorescent functional monomers and embedding of fluorescence substances, and novel rational designs of hierarchical architecture (core-shell/hollow and mesoporous structures), post-imprinting modification, and ratiometric fluorescence detection. Furthermore, MI-FL sensor based microdevices are discussed, involving micromotors, test strips and microfluidics, which are more portable for rapid point-of-care detection and in-field diagnosing. Finally, the current challenges and future perspectives of MI-FL sensors are proposed. Copyright © 2018 Elsevier B.V. All rights reserved.

Comparative analysis of chemical similarity methods for modular natural products with a hypothetical structure enumeration algorithm.

PubMed

Skinnider, Michael A; Dejong, Chris A; Franczak, Brian C; McNicholas, Paul D; Magarvey, Nathan A

2017-08-16

Natural products represent a prominent source of pharmaceutically and industrially important agents. Calculating the chemical similarity of two molecules is a central task in cheminformatics, with applications at multiple stages of the drug discovery pipeline. Quantifying the similarity of natural products is a particularly important problem, as the biological activities of these molecules have been extensively optimized by natural selection. The large and structurally complex scaffolds of natural products distinguish their physical and chemical properties from those of synthetic compounds. However, no analysis of the performance of existing methods for molecular similarity calculation specific to natural products has been reported to date. Here, we present LEMONS, an algorithm for the enumeration of hypothetical modular natural product structures. We leverage this algorithm to conduct a comparative analysis of molecular similarity methods within the unique chemical space occupied by modular natural products using controlled synthetic data, and comprehensively investigate the impact of diverse biosynthetic parameters on similarity search. We additionally investigate a recently described algorithm for natural product retrobiosynthesis and alignment, and find that when rule-based retrobiosynthesis can be applied, this approach outperforms conventional two-dimensional fingerprints, suggesting it may represent a valuable approach for the targeted exploration of natural product chemical space and microbial genome mining. Our open-source algorithm is an extensible method of enumerating hypothetical natural product structures with diverse potential applications in bioinformatics.

Interactions between toxic chemicals and natural environmental factors--a meta-analysis and case studies.

PubMed

Laskowski, Ryszard; Bednarska, Agnieszka J; Kramarz, Paulina E; Loureiro, Susana; Scheil, Volker; Kudłek, Joanna; Holmstrup, Martin

2010-08-15

The paper addresses problems arising from effects of natural environmental factors on toxicity of pollutants to organisms. Most studies on interactions between toxicants and natural factors, including those completed in the EU project NoMiracle (Novel Methods for Integrated Risk Assessment of Cumulative Stressors in Europe) described herein, showed that effects of toxic chemicals on organisms can differ vastly depending purely on external conditions. We compiled data from 61 studies on effects of temperature, moisture and dissolved oxygen on toxicity of a range of chemicals representing pesticides, polycyclic aromatic hydrocarbons, plant protection products of bacterial origin and trace metals. In 62.3% cases significant interactions (p< or =0.05 or less) between natural factors and chemicals were found, reaching 100% for the effect of dissolved oxygen on toxicity of waterborne chemicals. The meta-analysis of the 61 studies showed that the null hypothesis assuming no interactions between toxic chemicals and natural environmental factors should be rejected at p=2.7 x 10(-82) (truncated product method probability). In a few cases of more complex experimental designs, also second-order interactions were found, indicating that natural factors can modify interactions among chemicals. Such data emphasize the necessity of including information on natural factors and their variation in time and across geographic regions in ecological risk assessment. This can be done only if appropriate ecotoxicological test designs are used, in which test organisms are exposed to toxicants at a range of environmental conditions. We advocate designing such tests for the second-tier ecological risk assessment procedures. Copyright 2010 Elsevier B.V. All rights reserved.

Atomic Layer Deposition Al2O3 Coatings Significantly Improve Thermal, Chemical, and Mechanical Stability of Anodic TiO2 Nanotube Layers

PubMed Central

2017-01-01

We report on a very significant enhancement of the thermal, chemical, and mechanical stability of self-organized TiO2 nanotubes layers, provided by thin Al2O3 coatings of different thicknesses prepared by atomic layer deposition (ALD). TiO2 nanotube layers coated with Al2O3 coatings exhibit significantly improved thermal stability as illustrated by the preservation of the nanotubular structure upon annealing treatment at high temperatures (870 °C). In addition, a high anatase content is preserved in the nanotube layers against expectation of the total rutile conversion at such a high temperature. Hardness of the resulting nanotube layers is investigated by nanoindentation measurements and shows strongly improved values compared to uncoated counterparts. Finally, it is demonstrated that Al2O3 coatings guarantee unprecedented chemical stability of TiO2 nanotube layers in harsh environments of concentrated H3PO4 solutions. PMID:28291942

Protein-protein interface analysis and hot spots identification for chemical ligand design.

PubMed

Chen, Jing; Ma, Xiaomin; Yuan, Yaxia; Pei, Jianfeng; Lai, Luhua

2014-01-01

Rational design for chemical compounds targeting protein-protein interactions has grown from a dream to reality after a decade of efforts. There are an increasing number of successful examples, though major challenges remain in the field. In this paper, we will first give a brief review of the available methods that can be used to analyze protein-protein interface and predict hot spots for chemical ligand design. New developments of binding sites detection, ligandability and hot spots prediction from the author's group will also be described. Pocket V.3 is an improved program for identifying hot spots in protein-protein interface using only an apo protein structure. It has been developed based on Pocket V.2 that can derive receptor-based pharmacophore model for ligand binding cavity. Given similarities and differences between the essence of pharmacophore and hot spots for guiding design of chemical compounds, not only energetic but also spatial properties of protein-protein interface are used in Pocket V.3 for dealing with protein-protein interface. In order to illustrate the capability of Pocket V.3, two datasets have been used. One is taken from ASEdb and BID having experimental alanine scanning results for testing hot spots prediction. The other is taken from the 2P2I database containing complex structures of protein-ligand binding at the original protein-protein interface for testing hot spots application in ligand design.

Improvement of Fracture Toughness in Epoxy Nanocomposites through Chemical Hybridization of Carbon Nanotubes and Alumina.

PubMed

Zakaria, Muhammad Razlan; Abdul Kudus, Muhammad Helmi; Md Akil, Hazizan; Zamri, Mohd Hafiz

2017-03-16

The current study investigated the effect of adding a carbon nanotube-alumina (CNT-Al₂O₃) hybrid on the fracture toughness of epoxy nanocomposites. The CNT-Al₂O₃ hybrid was synthesised by growing CNTs on Al₂O₃ particles via the chemical vapour deposition method. The CNTs were strongly attached onto the Al₂O₃ particles, which served to transport and disperse the CNTs homogenously, and to prevent agglomeration in the CNTs. The experimental results demonstrated that the CNT-Al₂O₃ hybrid-filled epoxy nanocomposites showed improvement in terms of the fracture toughness, as indicated by an increase of up to 26% in the critical stress intensity factor, K 1 C , compared to neat epoxy.

Chemical analysis of DC745 Materials: DEV Lot 1 reinvestigation; barcodes P053387, P053388, and P053389

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

Dirmyer, Matthew R.

This report serves as a follow up to our initial development lot 1 chemical analysis report (LA-UR-16-21970). The purpose of that report was to determine whether or not certain combinations of resin lots and curing agent lots resulted in chemical differences in the final material. One finding of that report suggested that pad P053389 was different from the three other pads analyzed. This report consists of chemical analysis of P053387, P053388, and a reinvestigation of P053389 all of which came from the potentially suspect combination of resin and curing agents lot. The goal of this report is to determine whethermore » the observations relating to P053389 were isolated to that particular pad or systemic to that combination of resin and curing agent lot. The following suite of analyses were performed on the pads: Differential Scanning Calorimetry (DSC), Thermogravimetric Analysis (TGA), Fourier Transform Infrared Spectroscopy (FT-IR), and Solid State Nuclear Magnetic Resonance (NMR). The overall conclusions of the study are that pads P053387 and P053388 behave more consistently with the pads of other resin lot and curing agent lot combinations and that the chemical observations made regarding pad P053389 are isolated to that pad and not representative of an issue with that resin lot and curing agent lot combination.« less

Responses of soil physical and chemical properties to karst rocky desertification evolution in typical karst valley area

NASA Astrophysics Data System (ADS)

Chen, Fei; Zhou, Dequan; Bai, Xiaoyong; zeng, Cheng; Xiao, Jianyong; Qian, Qinghuan; Luo, Guangjie

2018-01-01

In order to reveal the differences of soil physical and chemical properties and their response mechanism to the evolution of KRD. The characteristics of soil physical and chemical properties of different grades of KRD were studied by field sampling method to research different types of KRD in the typical karst valley of southern China. Instead of using space of time, to explore the response and the mechanisms of the soil physical and chemical properties at the different evolution process. The results showed that: (1) There were significant differences in organic matter, pH, total nitrogen, total phosphorus, total potassium, sediment concentration, clay content and AWHC in different levels of KRD environment. However, these indicators are not with increasing desertification degree has been degraded, but improved after a first degradation trends; (2) The correlation analysis showed that soil organic matter, acid, alkali, total nitrogen, total phosphorus, total potassium and clay contents were significantly correlated with other physical and chemical factors. They are the key factors of soil physical and chemical properties, play a key role in improving soil physical and chemical properties and promoting nutrient cycling; (3) The principal component analysis showed that the cumulative contribution rate of organic matter, pH, total nitrogen, total phosphorus, total potassium and sediment concentration was 80.26%, which was the key index to evaluate rocky desertification degree based on soil physical and chemical properties. The results have important theoretical and practical significance for the protection and restoration of rocky desertification ecosystem in southwest China.

Evaluating Chemical Persistence in a Multimedia Environment: ACART Analysis

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

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 robustmore » 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.« less

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

DTIC Science & Technology

2011-07-01

BGCAPP, supercritical water oxidation (SCWO) will subject the hydrolysate to very high temperatures and pressures, breaking it down into carbon dioxide ...ANS. The resulting hydrolysates from both the chemical and energetic process are then broken down into carbon dioxide , water and salts in the SCWO...Cutter Machine RDT&E Research, Development, Test and Evaluation RSM Rocket Shear Machine SAR Selected Acquisition Report SCWO Supercritical Water

Improved exposure estimation in soil screening and cleanup criteria for volatile organic chemicals.

PubMed

DeVaull, George E

2017-09-01

Soil cleanup criteria define acceptable concentrations of organic chemical constituents for exposed humans. These criteria sum the estimated soil exposure over multiple pathways. Assumptions for ingestion, dermal contact, and dust exposure generally presume a chemical persists in surface soils at a constant concentration level for the entire exposure duration. For volatile chemicals, this is an unrealistic assumption. A calculation method is presented for surficial soil criteria that include volatile depletion of chemical for these uptake pathways. The depletion estimates compare favorably with measured concentration profiles and with field measurements of soil concentration. Corresponding volatilization estimates compare favorably with measured data for a wide range of volatile and semivolatile chemicals, including instances with and without the presence of a mixed-chemical residual phase. Selected examples show application of the revised factors in estimating screening levels for benzene in surficial soils. Integr Environ Assess Manag 2017;13:861-869. © 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. on behalf of Society of Environmental Toxicology & Chemistry (SETAC).

Chemical supply chain modeling for analysis of homeland security events