WorldWideScience

Sample records for angew chem int

  1. Condensation of the highest occupied molecular orbital within the ...

    Indian Academy of Sciences (India)

    Unknown

    Becke A D and Edgecombe K E 1990 J. Chem. Phys. 92 5397. 21. Savin A, Nesper R, Wengert S and Fässler T F 1997. Angew. Chem., Int. Ed. 36 1808; (a) Marx D and. Savin A 1997 Angew. Chem., Int. Ed. 36 2077; (c). Savin A, Becke A D, Flad J, Nesper R, Preuss H and von Schnering H 1991 Angew. Chem., Int. Ed. 30.

  2. Chem systems

    International Nuclear Information System (INIS)

    Anon.

    1992-01-01

    This paper reports that world styrene demand, paced by a near doubling of combined requirements in East Asia and Oceania, could reach 19.3 million metric tons by 2000, an average growth rate of 3.7%/year. So concludes Chem Systems Inc., Tarrytown, N.Y., in a study of world styrene markets through the end of the century. Pacific Rim styrene production and consumption throughout the 1990s are predicted to make up increasingly larger shares of world markets, while demand and production lag in the U.S. and western Europe. Demand and capacity in other parts of the world will grow in real terms, increasing combined market shares only slightly. Most of the increase will be driven by demand in East Asia and Oceania, where consumption by century's end is expected to increase 4.48 million metric tons from 2.25 million tons in 1991. Meantime, Japan's styrene demand in 2000 is projected at 2.64 million tons, a 500,000 ton increase from 1991 demand but a net market loss of 1.9%

  3. ChemIDplus

    Data.gov (United States)

    U.S. Department of Health & Human Services — Chemical database is a dictionary of over 400,000 chemicals (names, synonyms, and structures). ChemIDplus includes links to NLM and other databases and resources,...

  4. Inverted porphyrins and expanded porphyrins: An overview

    Indian Academy of Sciences (India)

    Unknown

    120 9965. 67. Gossauer A 1984 Chimia 38 45. 68. Vogel E 1996 J. Heterocyclic Chem. 33 1461. 69. Vogel E, Pohl M, Hermann A, Wiss T, König C, Lex J, Gross M and Gisselbrecht J P 1996. Angew. Chem., Int. Ed. Engl. 35 1520. 70. Vogel E, Fröde C, Breihahn A, Schmickler H and Lex J 1997 Angew. Chem., Int. Ed. Engl.

  5. Picric acid sensing and capture by a sterically encumbered azo ...

    Indian Academy of Sciences (India)

    Dhananjayan Kaleeswaran

    2018-01-25

    GC-MS), electrochemistry, ion mobility spectroscopy (IMS), colorimetry, quartz crystal microbalance (QCM), surface ..... seawater by using photoluminescent polysiloles Angew. Chem. Int. Edit. 40 2104. 5. (a) Yang J-S and ...

  6. Self-assembly of a Co(II) dimer through H-bonding of water ...

    Indian Academy of Sciences (India)

    Unknown

    London) 404 982. 8. (a) Miller J S and Epstein A J 1994 Angew. Chem.,. Int. Ed. 33 385; (b) Ohba M and Okawa H 2000 Co- ord. Chem. Rev. 198 313. 9. (a) Millange F, Serre C and Ferey G 2002 Chem. Commun. 822; (b) Ayyappan P, Evans ...

  7. Sulfonated graphenes catalyzed synthesis of expanded porphyrins ...

    Indian Academy of Sciences (India)

    Handbook of Porphyrin Science 2010 (Singapore: World. Scientific Publishing). 10. Mishra R and Chandrashekhar T K 2008 Acc. Chem. Res. 41 265. 11. Jasat A and Dolphin D 1997 Chem. Rev. 97 2267. 12. Saito S and Osuka A 2011 Angew. Chem. Int. Ed. 50. 4342. 13. Shin J-Y, Furuta H, Yoza K, Igarashi S and Osuka A.

  8. ChemSpell Web Service API

    Data.gov (United States)

    U.S. Department of Health & Human Services — The ChemSpell Web Service API provides chemical name spell checking and chemical name synonym look-up. ChemSpell contains more than 1.3 million chemical names...

  9. Correlation between carbon–carbon bond length and the ease of ...

    Indian Academy of Sciences (India)

    2014-09-01

    Sep 1, 2014 ... Organic Synthesis (Oxford: Pergamon press). 2. Seybold G 1977 Angew. Chem. Int. Ed. Engl. 89 377. 3. Kotha S and Banerjee S 2013 RSC Adv. 3 7642. 4. Kashinath K, Swaroop P S and Reddy D S 2012 RSC Adv. 2 3596. 5. Magnus P, Cairns P M and Moursounidis J 1987 J. Am. Chem. Soc. 109 2469. 6.

  10. Self-assembly of azobenzene based side-chain liquid crystalline ...

    Indian Academy of Sciences (India)

    . Grimsdale A C and Müllen K 2005 Angew. Chem. Int. Ed. 44 5592. 20. Serpe M J and Craig S L 2007 Langmuir 23 1626. 21. Delphia Shalini Rosalyn P, Senthil S, Kannan P, Vinitha. G and Ramalingam A 2007 J. Phys. Chem. Solids 68. 1812.

  11. Self assembly of C-methyl resorcin[4]arene with coumarin and ...

    Indian Academy of Sciences (India)

    WINTEC

    Chem. Int. Ed. 42 1210; (d) Ma J C and. Dougherty D A 1997 Chem. Rev. 97 1303. 3. Dresselhaus M S, Dresselhaus G P and Eklund P C. 1995 Science of fullerenes and carbon nanotubes: Their properties and applications (San Diego: Aca- demic Press). 4. Bong D T, Clark T D, Granja J R and Ghadiri M R. 2001 Angew.

  12. References (Examples) Journals Desiraju G R 1991 The C-H...O ...

    Indian Academy of Sciences (India)

    CE

    References (Examples). Journals. Desiraju G R 1991 The C-H...O Hydrogen Bond in Crystals: What is it? Acc. Chem. Res. 24 290. Beer P D and Gale P A 2001 Anion Recognition and Sensing: The State of the Art and Future. Perspectives Angew. Chem. Int. Edit. 40 486. Chakraborty A, Kar S, Nath D N and Guchhait N ...

  13. Maoecrystal V: A formidable synthetic challenge

    Indian Academy of Sciences (India)

    Magdziak D, Meek S J and Pettus T R R 2004 Chem. Rev. 104 1383. 30. Roche S P and Porco Jr J A 2011 Angew. Chem. Int. Ed. 50 4068. 31. (a) Singh V 1999 Acc. Chem. Res. 32 324; (b) Singh V,. Praveena G D, Karki K and Mobin S M 2007 J. Org. Chem. 72 2058; (c) Singh V, Sahu P K, Sahu B C and. Mobin S M 2009 ...

  14. Calixarenes: Versatile molecules as molecular sensors for ion ...

    Indian Academy of Sciences (India)

    1. (a) de Silva A P, Gunaratne H Q N, Gunnlaugsson T,. Huxley J M, Mchoy C P, Rademacher J T and Rice T E. 1997 Chem. Rev. 97 1515; (b) Beer P D and Gale P A. 2001 Angew. Chem. Int. Ed. 40 486; (c) Beer P D and. Hayes E 2003 J. Coord. Chem. Rev. 240 167; (d) Yoon J,. Kim S K, Sing N J and Kim K S 2006 Chem.

  15. 1-Methylimidazolium trifluoroacetate [Hmim]Tfa: Mild and efficient ...

    Indian Academy of Sciences (India)

    Wilkes J S 2004 J. Mol. Catal. A: Chem. 214 11. 7. Garuti L, Roberti M and Pizzirani D 2007 Mini-Rev. Med. Chem. 7 481. 8. Bossert F, Meyer H and Wehinger E 1981 Angew. Chem. Int. Ed. 20 762. 9. Shan R, Velazquez C and Knaus E E 2003 J. Med. Chem. 47 254. 10. R Abeles R H, Hutton R F and Westheimer F H 1957.

  16. PubChem atom environments.

    Science.gov (United States)

    Hähnke, Volker D; Bolton, Evan E; Bryant, Stephen H

    2015-01-01

    Atom environments and fragments find wide-spread use in chemical information and cheminformatics. They are the basis of prediction models, an integral part in similarity searching, and employed in structure search techniques. Most of these methods were developed and evaluated on the relatively small sets of chemical structures available at the time. An analysis of fragment distributions representative of most known chemical structures was published in the 1970s using the Chemical Abstracts Service data system. More recently, advances in automated synthesis of chemicals allow millions of chemicals to be synthesized by a single organization. In addition, open chemical databases are readily available containing tens of millions of chemical structures from a multitude of data sources, including chemical vendors, patents, and the scientific literature, making it possible for scientists to readily access most known chemical structures. With this availability of information, one can now address interesting questions, such as: what chemical fragments are known today? How do these fragments compare to earlier studies? How unique are chemical fragments found in chemical structures? For our analysis, after hydrogen suppression, atoms were characterized by atomic number, formal charge, implicit hydrogen count, explicit degree (number of neighbors), valence (bond order sum), and aromaticity. Bonds were differentiated as single, double, triple or aromatic bonds. Atom environments were created in a circular manner focused on a central atom with radii from 0 (atom types) up to 3 (representative of ECFP_6 fragments). In total, combining atom types and atom environments that include up to three spheres of nearest neighbors, our investigation identified 28,462,319 unique fragments in the 46 million structures found in the PubChem Compound database as of January 2013. We could identify several factors inflating the number of environments involving transition metals, with many

  17. ChemSearch Journal: Editorial Policies

    African Journals Online (AJOL)

    Focus and Scope. ChemSearch Journal is a peer – reviewed journal that publishes original research work, scientific papers and technical reports in all the field of Chemistry (pure science, agriculture, environmental science, science education and related fields).

  18. PubChem Power User Gateway (PUG)

    Data.gov (United States)

    U.S. Department of Health & Human Services — PUG provides access to PubChem services via a programmatic interface. Users may download data, initiate chemical structure searches, standardize chemical structures...

  19. Prevalence of qnr, intI, and intII genes in extendedspectrum beta ...

    African Journals Online (AJOL)

    Purpose: To investigate the prevalence of qnr, intI, and intII genes in extended spectrum betalactamase (ESBL)-producing Escherichia coli isolated from clinical samples in Kerman, Iran. Methods: A total of 127 E. coli were collected from clinical samples in Kerman hospitals. The antibiotic susceptibility test was performed ...

  20. Exploiting PubChem for Virtual Screening.

    Science.gov (United States)

    Xie, Xiang-Qun

    2010-12-01

    IMPORTANCE OF THE FIELD: PubChem is a public molecular information repository, a scientific showcase of the NIH Roadmap Initiative. The PubChem database holds over 27 million records of unique chemical structures of compounds (CID) derived from nearly 70 million substance depositions (SID), and contains more than 449,000 bioassay records with over thousands of in vitro biochemical and cell-based screening bioassays established, with targeting more than 7000 proteins and genes linking to over 1.8 million of substances. AREAS COVERED IN THIS REVIEW: This review builds on recent PubChem-related computational chemistry research reported by other authors while providing readers with an overview of the PubChem database, focusing on its increasing role in cheminformatics, virtual screening and toxicity prediction modeling. WHAT THE READER WILL GAIN: These publicly available datasets in PubChem provide great opportunities for scientists to perform cheminformatics and virtual screening research for computer-aided drug design. However, the high volume and complexity of the datasets, in particular the bioassay-associated false positives/negatives and highly imbalanced datasets in PubChem, also creates major challenges. Several approaches regarding the modeling of PubChem datasets and development of virtual screening models for bioactivity and toxicity predictions are also reviewed. TAKE HOME MESSAGE: Novel data-mining cheminformatics tools and virtual screening algorithms are being developed and used to retrieve, annotate and analyze the large-scale and highly complex PubChem biological screening data for drug design.

  1. Catecholato complexes of cobalt and nickel with 1,4-disubstituted-1 ...

    Indian Academy of Sciences (India)

    Chem. 21 2403. 10. Klein H-F, Auer E, Dal A, Lemke U, Lemke M, Jung T,. Rohr C, Florke U and Haupt H-J 1999 Inorg. Chim. Acta. 287 167. 11. Ohtsu H and Tanaka K 2004 Angew. Chem., Int. Ed. 43. 6301. 12. Ohtsu H and Tanaka K 2005 Chem. Eur. J. 11 3420. 13. Belostotskaya I S, Kommisarova N L, Dzhuaran E V and.

  2. Fulltext PDF

    Indian Academy of Sciences (India)

    user

    Res., Vol.34, p.18, 2001. [6] R R Schrock and A H Hoveyda, Angew. Chem. Int. ed., Vol.42, p. 4593, 2003. [7] T Ritter, A Heji, A G Wenzel, T W Funk, and R H Grubbs,. Organometallics, Vol.25, p.5740, 2006. [8] A M Rouhi, Chem. Engg. News, Vol.80, pp.26–38, 2002. [9] A J Arduengo III, R L Harlow and M Kline, J. Am. Chem.

  3. Untitled

    Indian Academy of Sciences (India)

    Johnson W S 1976 Angew. Chem., Int. Ed. Engl. 159. Johnson W S. Werthermann L, Bartlett W.R., Brocksom J J, Lee T. Faulkner D J and Peterson M R 1970. J. Am. Chem. Soc. 92 741 -. Jung M E 1976 Tetrahedron 32 3. Jung M E and Halweg K M 1981 Tetrahedron Lett. 22 3929. Jung M E and Shaw T J 1980 J. Am. Chem ...

  4. Fulltext PDF

    Indian Academy of Sciences (India)

    Kuehl O, Koch T, Somoza F B, Junk P C, Hey-Hawkins. E, Plat D, and Eisen M S 2000 J. Organomet. Chem. 604. 116. 5. Kuehl O, Junk P C and Hey-Hawkins E 2000 Z. Anorg. Allg. Chem. 626 1591. 6. Wetzel T G, Dehnen S and Roesky P W 1999 Angew. Chem. Int. Ed. 38 1086. 7. Wingerter S, Pfeiffer M, Baier F, Stey T and ...

  5. Dielectric Performance of High Permitivity Nanocomposites: Impact of Polystyrene Grafting on BaTiO3 and TiO2

    Science.gov (United States)

    2016-09-22

    electronic grade PS exhibited a char - acteristic breakdown strength of 175 V/μm, and was used as the basis for comparing all PNC breakdown values. PS...of crystalline barium titanate nanoparticles under bio - inspired conditions’, Angew. Chem. Int. Ed. Engl., 2006, 45, 6564–6566. 24. C. W. Beier, M

  6. A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster.

    NARCIS (Netherlands)

    Azpiroz, Jon M.; Matxain, Jon M; Infante, Ivan; Lopez, Xabier; Ugalde, Jesus M.

    2013-01-01

    Motivated by the recent experiments by Wang et al. (Angew. Chem., Int. Ed. 2012, 51, 6154-6157), in which the alkylamine-capped magic-size (CdSe)13 has been isolated for the first time, we report on the computational modeling of the putative low-lying isomers of (CdSe)13, both bare and

  7. On some liquid crystalline phases exhibited by compounds made of ...

    Indian Academy of Sciences (India)

    192, 1317 (1991). [20] T Hegmann, J Kain, S Diele, G Pelzl and C Tschierske, Angew. Chem. Int. Ed. 40, 887 (2001). [21] K H Kim, K Ishikawa, H Takezoe and A Fukuda, Phys. Rev. E51, 2166 (1995). [22] ACD/Chemsketch software from Advanced Chemistry Development Inc. Pramana – J. Phys., Vol. 61, No. 2, August 2003.

  8. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    ... along [011] direction leads to higher value for elastic tensor Cyyzz suggesting a strong correlation between hydrogen bond chains and the elastic constant along thatdirection. This is consistent with the recent report of Azuri I et al. 2015 Angew. Chem. Int. Ed. Engl. 54 13566 who reported that rather large Young's modulus ...

  9. Synthesis of aluminium nanoparticles by arc evaporation of an ...

    Indian Academy of Sciences (India)

    Administrator

    24 1. Bald C P, Hereijgers B P C and Bitter J H 2006 Angew. Chem. Int. Ed. 45 3501. Chen T Y, Omnes L, Vaisserman J and Doppelt P 2004 Inorg. Chim. Acta 357 1299. Dokhan A 2002 The effects of aluminum particle sizes on alu- minized propellant combustion. Ph.D. dissertation, Georgia. Institute of Technology, Georgia.

  10. Guest-responsive structural adaptation of a rationally-designed ...

    Indian Academy of Sciences (India)

    From molecules and crystals to materials NATO ASI. Series (The Netherlands: Kluwer). 3. Desiraju G R 2007 Angew. Chem. Int. Ed. 46 8342. 4. MacNicol D D 1994 In Inclusion compounds (London: Academic Press). 5. Weber E 1996 In Shape and symmetry in the design of new hosts, in Comprehensive Supramolecular ...

  11. Charge Transport Across Insulating Self-Assembled Monolayers: Non-equilibrium Approaches and Modeling To Relate Current and Molecular Structure

    NARCIS (Netherlands)

    Mirjani, F.; Thijssen, J.M.; Whitesides, G.M.; Ratner, M.A.

    2014-01-01

    This paper examines charge transport by tunneling across a series of electrically insulating molecules with the structure HS(CH2)4CONH(CH2)2R) in the form of self-assembled monolayers (SAMs), supported on silver. The molecules examined were studied experimentally by Yoon et al. (Angew. Chem. Int.

  12. Hydration and translocation of an excess proton in water clusters: An ...

    Indian Academy of Sciences (India)

    Acknowledgment. We gratefully acknowledge the financial support from the Department of Science and Technology (DST), Government of India, under the Nanomaterials Science and. Technology Initiative. References. [1] M Eigen, Angew. Chem. Int. Ed. Engl. 3, 1 (1964). [2] D Marx, M Tuckerman, J Hutter and M Parrinello, ...

  13. Activation of int-1 and int-2 loci in GRf mammary tumors.

    Science.gov (United States)

    Gray, D A; Jackson, D P; Percy, D H; Morris, V L

    1986-10-30

    The Mtv-2 locus is known to be associated with a high mammary tumor incidence (97%) and early development of mammary tumors (3-13 months) in GR mice. However, it was not previously known whether the provirus which resides at the Mtv-2 locus is tumorigenic in and of itself or whether reintegration of proviruses generated from Mtv-2 is required for tumorigenesis. Foster-nursing GR mice on C57/BL mice eliminates the milk-borne source of GR virus, and allows the study of Mtv-2 derived proviruses alone. Using this approach, we have tested predictions which follow from the "positional" versus "reintegrational" models of tumorigenesis. Specifically, we have examined tumors from primary foster-nursed (GRf) mice to determine if MMTV proviruses derived from Mtv-2 were scattered randomly throughout the genome or were clustered in the vicinity of the int-1 and int-2 loci, which are thought to be associated with mammary tumorigenesis. It was found that the majority of spontaneous GRf mammary tumors that were tested have MMTV proviral integrations in either or both of the int-1 and int-2 loci and have transcription of either or both of the int loci. Tumors induced by Mtv-2, therefore, appear to have arisen via a mechanism similar to the activation of the int loci by exogenous (milk-borne) MMTV proviruses.

  14. Intégration CAO/Calcul

    OpenAIRE

    Benamara, Abdelmajid

    2006-01-01

    Ce mémoire d'HDR présente une synthèse de mes principales activités de recherche qui jalonnent mon parcours d'enseignant - chercheur. Les travaux qui y sont présentés s'inscrivent dans le cadre général de la tendance d'intégration des applications de CAO, FAO et Calcul et s'orientent plus particulièrement vers l'intégration CAO/Calcul. En effet, depuis plus de quinze ans, cette thématique a fait l'objet de mes principales activités de recherche. J'ai débuté dans ce domaine par un stage de DEA...

  15. PubChemSR: A search and retrieval tool for PubChem

    Directory of Open Access Journals (Sweden)

    Wild David J

    2008-05-01

    Full Text Available Abstract Background Recent years have seen an explosion in the amount of publicly available chemical and related biological information. A significant step has been the emergence of PubChem, which contains property information for millions of chemical structures, and acts as a repository of compounds and bioassay screening data for the NIH Roadmap. There is a strong need for tools designed for scientists that permit easy download and use of these data. We present one such tool, PubChemSR. Implementation PubChemSR (Search and Retrieve is a freely available desktop application written for Windows using Microsoft .NET that is designed to assist scientists in search, retrieval and organization of chemical and biological data from the PubChem database. It employs SOAP web services made available by NCBI for extraction of information from PubChem. Results and Discussion The program supports a wide range of searching techniques, including queries based on assay or compound keywords and chemical substructures. Results can be examined individually or downloaded and exported in batch for use in other programs such as Microsoft Excel. We believe that PubChemSR makes it straightforward for researchers to utilize the chemical, biological and screening data available in PubChem. We present several examples of how it can be used.

  16. PubChemSR: a search and retrieval tool for PubChem.

    Science.gov (United States)

    Hur, Junguk; Wild, David J

    2008-05-15

    Recent years have seen an explosion in the amount of publicly available chemical and related biological information. A significant step has been the emergence of PubChem, which contains property information for millions of chemical structures, and acts as a repository of compounds and bioassay screening data for the NIH Roadmap. There is a strong need for tools designed for scientists that permit easy download and use of these data. We present one such tool, PubChemSR. PubChemSR (Search and Retrieve) is a freely available desktop application written for Windows using Microsoft .NET that is designed to assist scientists in search, retrieval and organization of chemical and biological data from the PubChem database. It employs SOAP web services made available by NCBI for extraction of information from PubChem. The program supports a wide range of searching techniques, including queries based on assay or compound keywords and chemical substructures. Results can be examined individually or downloaded and exported in batch for use in other programs such as Microsoft Excel. We believe that PubChemSR makes it straightforward for researchers to utilize the chemical, biological and screening data available in PubChem. We present several examples of how it can be used.

  17. Literature information in PubChem: associations between PubChem records and scientific articles.

    Science.gov (United States)

    Kim, Sunghwan; Thiessen, Paul A; Cheng, Tiejun; Yu, Bo; Shoemaker, Benjamin A; Wang, Jiyao; Bolton, Evan E; Wang, Yanli; Bryant, Stephen H

    2016-01-01

    PubChem is an open archive consisting of a set of three primary public databases (BioAssay, Compound, and Substance). It contains information on a broad range of chemical entities, including small molecules, lipids, carbohydrates, and (chemically modified) amino acid and nucleic acid sequences (including siRNA and miRNA). Currently (as of Nov. 2015), PubChem contains more than 150 million depositor-provided chemical substance descriptions, 60 million unique chemical structures, and 225 million biological activity test results provided from over 1 million biological assay records. Many PubChem records (substances, compounds, and assays) include depositor-provided cross-references to scientific articles in PubMed. Some PubChem contributors provide bioactivity data extracted from scientific articles. Literature-derived bioactivity data complement high-throughput screening (HTS) data from the concluded NIH Molecular Libraries Program and other HTS projects. Some journals provide PubChem with information on chemicals that appear in their newly published articles, enabling concurrent publication of scientific articles in journals and associated data in public databases. In addition, PubChem links records to PubMed articles indexed with the Medical Subject Heading (MeSH) controlled vocabulary thesaurus. Literature information, both provided by depositors and derived from MeSH annotations, can be accessed using PubChem's web interfaces, enabling users to explore information available in literature related to PubChem records beyond typical web search results. Graphical abstractLiterature information for PubChem records is derived from various sources.

  18. A History of ChemMatters Magazine

    Science.gov (United States)

    Tinnesand, Michael J.

    2007-01-01

    ChemMatters, the chemistry magazine published since 1983, has always provided interesting topics for chemistry students. The American Chemical Society publishes the magazine and many well-known authors like Isaac Asimov, Glen Seaborg and Derek Davenport have contributed to the magazine and the magazine has succeeded in its goal of demystifying…

  19. "CHEM"opera for Chemistry Education

    Science.gov (United States)

    Chung, Yong Hee

    2013-01-01

    "CHEM"opera is an opera blended with demonstrations of chemical reactions. It has been produced and performed twice by chemistry undergraduate students at Hallym University in South Korea. It aims to demonstrate interesting chemical reactions to chemistry students, children and the public and to facilitate their understanding of the role…

  20. PubChem promiscuity: a web resource for gathering compound promiscuity data from PubChem.

    Science.gov (United States)

    Canny, Stephanie A; Cruz, Yasel; Southern, Mark R; Griffin, Patrick R

    2012-01-01

    Promiscuity counts allow for a better understanding of a compound's assay activity profile and drug potential. Although PubChem contains a vast amount of compound and assay data, it currently does not have a convenient or efficient method to obtain in-depth promiscuity counts for compounds. PubChem promiscuity fills this gap. It is a Java servlet that uses NCBI Entrez (eUtils) web services to interact with PubChem and provide promiscuity counts in a variety of categories along with compound descriptors, including PAINS-based functional group detection. http://chemutils.florida.scripps.edu/pcpromiscuity southern@scripps.edu

  1. PubChem promiscuity: a web resource for gathering compound promiscuity data from PubChem

    OpenAIRE

    Canny, Stephanie A.; Cruz, Yasel; Southern, Mark R.; Griffin, Patrick R.

    2011-01-01

    Summary: Promiscuity counts allow for a better understanding of a compound's assay activity profile and drug potential. Although PubChem contains a vast amount of compound and assay data, it currently does not have a convenient or efficient method to obtain in-depth promiscuity counts for compounds. PubChem promiscuity fills this gap. It is a Java servlet that uses NCBI Entrez (eUtils) web services to interact with PubChem and provide promiscuity counts in a variety of categories along with c...

  2. Synthesis and Structural Studies of Nanocrystalline Cd Zn Fe O

    African Journals Online (AJOL)

    NICO

    1 H. Deng, X. Li, Q. Peng, X. Wang, J. Chen and Y. Li, Angew. Chem., Int. Ed. Engl., 2005, 44, 2782–2785. 2 Niu, W. Du and W. Du, Sens. Actuators, B, Chem., 2004, 99, 405–409. 3 J.A. Toledo-Antonio, N. Nava, M. Martínez and X. Bokhimi, Appl. Catal., A Gen., 2002, 234, 137–144. 4 J. Qiu, C. Wang and M. Gu, Mater. Sci.

  3. Synthesis, structures and variable temperature mag

    Indian Academy of Sciences (India)

    Ako A M, Hewitt I J, Mereacre V, Clérac R, Wernsdorfer. W, Anson C E and Powell A K 2006 Angew. Chem., Int. Ed. 45 4926. 6. Caneschi A, Gatteschi D, Sessoli R, Barra A L, Bruel. L C and Guillot M 1991 J. Am. Chem. Soc. 113 5873. 7. Novitchi G, Wernsdorfer W, Chibotaru L F, Costes J-P,. Anson C E and Powell A K 2009 ...

  4. The PubChem chemical structure sketcher

    Directory of Open Access Journals (Sweden)

    Ihlenfeldt Wolf D

    2009-12-01

    Full Text Available Abstract PubChem is an important public, Web-based information source for chemical and bioactivity information. In order to provide convenient structure search methods on compounds stored in this database, one mandatory component is a Web-based drawing tool for interactive sketching of chemical query structures. Web-enabled chemical structure sketchers are not new, being in existence for years; however, solutions available rely on complex technology like Java applets or platform-dependent plug-ins. Due to general policy and support incident rate considerations, Java-based or platform-specific sketchers cannot be deployed as a part of public NCBI Web services. Our solution: a chemical structure sketching tool based exclusively on CGI server processing, client-side JavaScript functions, and image sequence streaming. The PubChem structure editor does not require the presence of any specific runtime support libraries or browser configurations on the client. It is completely platform-independent and verified to work on all major Web browsers, including older ones without support for Web2.0 JavaScript objects.

  5. Le Risque de Taux d’Intérêt

    Directory of Open Access Journals (Sweden)

    Rodica PRIPOAIE

    2006-10-01

    Full Text Available La mondialisation des marchés de capitaux et les fluctuations des taux d´intérêt nécessitent la mise en place dans les entreprises et lesbanques d´une politique de gestion des taux, ainsi ont été mis au point des instruments financiers pour se couvrir contre le risque de taux d´intérêt.Les fluctuations des taux d´intérêt font courir des risques des entreprises; le risque de taux d´intérêt est le risque de perte réelle par une entreprise ouune banque sur des placements ou emprunts actuels ou futurs. Les instruments de couverture contre ces risques sont les contrats futurs et les optionsde taux. Les instruments de couverture contre ces risques sont les contrats futurs et les options de taux. Un marché à terme sur taux d´intérêt permetde couvrir le risque de taux d´intérêt, soit par opération d´arbitrage, soit par spéculation. Un contrat future ou à terme de taux d´intérêt représente unengagement de livrer par vendeur ou de prendre livraison par acheteur à une date future bien définie, des titres financières spécifiés pour une montantdéterminé.

  6. IntEnz, the integrated relational enzyme database.

    Science.gov (United States)

    Fleischmann, Astrid; Darsow, Michael; Degtyarenko, Kirill; Fleischmann, Wolfgang; Boyce, Sinéad; Axelsen, Kristian B; Bairoch, Amos; Schomburg, Dietmar; Tipton, Keith F; Apweiler, Rolf

    2004-01-01

    IntEnz is the name for the Integrated relational Enzyme database and is the official version of the Enzyme Nomenclature. The Enzyme Nomenclature comprises recommendations of the Nomenclature Committee of the International Union of Bio chemistry and Molecular Biology (NC-IUBMB) on the nomenclature and classification of enzyme-catalysed reactions. IntEnz is supported by NC-IUBMB and contains enzyme data curated and approved by this committee. The database IntEnz is available at http://www.ebi.ac.uk/intenz.

  7. ChemOkey: A Game to Reinforce Nomenclature

    Science.gov (United States)

    Kavak, Nusret

    2012-01-01

    Learning the symbolic language of chemistry is a difficult task that can be frustrating for students. This article introduces a game, ChemOkey, that can help students learn the names and symbols of common ions and their compounds in a fun environment. ChemOkey, a game similar to Rummikub, is played with a set of 106 plastic or wooden tiles. The…

  8. Tagged Ozone Mechanisms for WRF-Chem

    Science.gov (United States)

    Lupascu, A.; Coates, J.; Mar, K. A.; Butler, T. M.

    2016-12-01

    Surface ozone is a secondary air pollutant that affects human health and vegetation, and is a key ingredient of smog. It has been shown that the background O3 concentrations have increased during the last several decades due to the increase of overall global anthropogenic emissions of O3 precursors (NOx and VOCs). Cities are facing serious challenges in surface ozone pollution due to increased urbanization and vehicle use. Attribution of ozone concentration to local, regional, and remote sources is an important component of the design of mitigation strategies. These strategies rely on accurate predictions of O3 and the impact of source emissions of NOx and VOC from surface anthropogenic sources, fires, soil, lightning, and the stratosphere on total O3 production. Thus, a chemical model in which emissions of NO or VOCs and corresponding resulting products are "tagged" and followed to the production of ozone could be very helpful for these strategies. Here we present a system for attribution of surface ozone separately to each of these precursors, as well as transport from the lateral boundary and the stratosphere in WRF-Chem. This technique adds tracers to the chemical mechanism, with the possibility of specifying an arbitrary number of tags per model run.

  9. ChemEx: information extraction system for chemical data curation.

    Science.gov (United States)

    Tharatipyakul, Atima; Numnark, Somrak; Wichadakul, Duangdao; Ingsriswang, Supawadee

    2012-01-01

    Manual chemical data curation from publications is error-prone, time consuming, and hard to maintain up-to-date data sets. Automatic information extraction can be used as a tool to reduce these problems. Since chemical structures usually described in images, information extraction needs to combine structure image recognition and text mining together. We have developed ChemEx, a chemical information extraction system. ChemEx processes both text and images in publications. Text annotator is able to extract compound, organism, and assay entities from text content while structure image recognition enables translation of chemical raster images to machine readable format. A user can view annotated text along with summarized information of compounds, organism that produces those compounds, and assay tests. ChemEx facilitates and speeds up chemical data curation by extracting compounds, organisms, and assays from a large collection of publications. The software and corpus can be downloaded from http://www.biotec.or.th/isl/ChemEx.

  10. ChemPreview: an augmented reality-based molecular interface.

    Science.gov (United States)

    Zheng, Min; Waller, Mark P

    2017-05-01

    Human computer interfaces make computational science more comprehensible and impactful. Complex 3D structures such as proteins or DNA are magnified by digital representations and displayed on two-dimensional monitors. Augmented reality has recently opened another door to access the virtual three-dimensional world. Herein, we present an augmented reality application called ChemPreview with the potential to manipulate bio-molecular structures at an atomistic level. ChemPreview is available at https://github.com/wallerlab/chem-preview/releases, and is built on top of the Meta 1 platform https://www.metavision.com/. ChemPreview can be used to interact with a protein in an intuitive way using natural hand gestures, thereby making it appealing to computational chemists or structural biologists. The ability to manipulate atoms in real world could eventually provide new and more efficient ways of extracting structural knowledge, or designing new molecules in silico. Copyright © 2017 Elsevier Inc. All rights reserved.

  11. Process modeling for the Integrated Nonthermal Treatment System (INTS) study

    Energy Technology Data Exchange (ETDEWEB)

    Brown, B.W.

    1997-04-01

    This report describes the process modeling done in support of the Integrated Nonthermal Treatment System (INTS) study. This study was performed to supplement the Integrated Thermal Treatment System (ITTS) study and comprises five conceptual treatment systems that treat DOE contract-handled mixed low-level wastes (MLLW) at temperatures of less than 350{degrees}F. ASPEN PLUS, a chemical process simulator, was used to model the systems. Nonthermal treatment systems were developed as part of the INTS study and include sufficient processing steps to treat the entire inventory of MLLW. The final result of the modeling is a process flowsheet with a detailed mass and energy balance. In contrast to the ITTS study, which modeled only the main treatment system, the INTS study modeled each of the various processing steps with ASPEN PLUS, release 9.1-1. Trace constituents, such as radionuclides and minor pollutant species, were not included in the calculations.

  12. IntAct: an open source molecular interaction database.

    Science.gov (United States)

    Hermjakob, Henning; Montecchi-Palazzi, Luisa; Lewington, Chris; Mudali, Sugath; Kerrien, Samuel; Orchard, Sandra; Vingron, Martin; Roechert, Bernd; Roepstorff, Peter; Valencia, Alfonso; Margalit, Hanah; Armstrong, John; Bairoch, Amos; Cesareni, Gianni; Sherman, David; Apweiler, Rolf

    2004-01-01

    IntAct provides an open source database and toolkit for the storage, presentation and analysis of protein interactions. The web interface provides both textual and graphical representations of protein interactions, and allows exploring interaction networks in the context of the GO annotations of the interacting proteins. A web service allows direct computational access to retrieve interaction networks in XML format. IntAct currently contains approximately 2200 binary and complex interactions imported from the literature and curated in collaboration with the Swiss-Prot team, making intensive use of controlled vocabularies to ensure data consistency. All IntAct software, data and controlled vocabularies are available at http://www.ebi.ac.uk/intact.

  13. Activation of Methane by FeO+: Determining Reaction Pathways through Temperature-Dependent Kinetics and Statistical Modeling (Postprint)

    Science.gov (United States)

    2014-02-25

    Formaldehyde Mediated by Al2O3 + at Room Temperature. Angew. Chem., Int. Ed. 2012, 51, 3703−3707. (10) Wang, Z.-C.; Wu, X.-N.; Zhao, Y.-X.; Ma, J.-B.; Ding, X...Theoretical Study on Kinetic Isotope Effects in the C−H Bond Activation of Alkanes by Iron- Oxo Complexes. Coord. Chem. Rev. 2002, 226, 251−259. (18) Shiota...Conversion of Methane to Methanol by an Iron- Oxo Species: A Study of Crossing Seams of Potential Energy Surfaces. J. Chem. Phys. 1999, 111, 538−545. (21

  14. Experimental Evidence for Linear Metal-Azide Bonds. The Binary Group 5 Azides Nb(N3)5, Ta(N3)5, [Nb(N3)6]- and [Ta(N3)6]-, and 1:1 Adducts of Nb(N3)5 and Ta(N3)5 with CH3CN

    Science.gov (United States)

    2005-04-27

    bonds are significantly longer than the equatorial ones, as expected from VSEPR arguments.[29] In contrast, the axial M-N-N bonds in Nb(N3)5 and Ta...Klapötke, H. Nöth, T. Schütt, M. Warchhold, Angew. Chem. Int. Ed. 2000, 39, 2108. [29] (a) R. J. Gillespie, I. Hargittai, The VSEPR Model of

  15. Experimental Evidence for Linear Metal-Azide Bonds. The Binary Group 5 Azides Nb(N3)5, Ta(N3)5, [Nb(N3)6]- and [Ta(N3)6]-, and 1:1 Adducts of Nb(N3)5 and Ta(N3)5 with CH3CN (PREPRINT)

    Science.gov (United States)

    2006-03-20

    than the equatorial ones, as expected from VSEPR arguments.[29] In contrast, the axial M-N-N bonds in Nb(N3)5 and Ta(N3)5 are calculated to be almost...Angew. Chem. Int. Ed. 2000, 39, 2108. [29] (a) R. J. Gillespie, I. Hargittai, The VSEPR Model of Molecular Geometry, Allyn and Bacon, A Division of

  16. Two-dimensional supramolecular networks via C–H⋅⋅⋅Cl and N ...

    Indian Academy of Sciences (India)

    Wintec

    Two-dimensional supramolecular networks via C–H⋅⋅⋅Cl and N–H⋅⋅⋅Cl interactions. 453 technology (eds) J A McCleverty and T J Meyer (vol. ed.) A B P Lever (Amsterdam: Elsevier) vol. 1, pp. 679. 12. Steiner T 2002 Angew. Chem., Int. Ed. 41 48. 13. (a) Aakeröy C B, Evans T A, Seddon K R and. Pálinkó I 1999 New J.

  17. Graphene templated Directional Growth of an Inorganic Nanowire

    Science.gov (United States)

    2015-03-23

    Angew. Chem. Int. Ed. 45, 3611–3613 (2006). 10. Fukushima, T. et al. Molecular ordering of organic molten salts triggered by single-walled carbon... chloride (AuCl3, 99 %, Aldrich), didodecyldimethylammonium bromide (DDAB, Fluka), sodium borohydride (NaBH4, 99.99 %, Aldrich), and dodecanethiol...DDTh, > 98 %, Aldrich) are purchased and used without further purification. 51 mg of gold chloride and 0.173 g of DDAB are dissolved by sonication in

  18. Dynamic Modeling of Cell-Free Biochemical Networks Using Effective Kinetic Models

    Science.gov (United States)

    2015-03-16

    history of anticoagulants. Nephrology 2009, 14, 462–470. 13. Hemostasis and Thrombosis: Basic Principles and Clinical Practice; Goldhaber, S.Z., Colman...Implications for hemostasis -enhancing therapies. Mol. Biosyst. 2014, 10, 2347–2357. 31. Stalker, T.J.; Traxler, E.A.; Wu, J.; Wannemacher, K.M... hemostasis in a biomimetic microfluidic system. Angew. Chem. Int. Ed. Engl. 2004, 43, 1531–1536. 37. Kastrup, C.J.; Runyon, M.K.; Shen, F.; Ismagilov

  19. Res Nov 07 Print

    Indian Academy of Sciences (India)

    B, Vol.106, pp.1380–1385, 2002. [11] S S Han, W –Q Deng and W A Goddard III, Angew. Chem. Int. Ed. Engl.,. Vol.46, pp.6289–6292, 2007. [12] Leena Rao, Resonance, Vol.12, No.10, pp.30–36, 2007. [13] T D Hamilton and L R MacGillivray, Crystal Growth and Design, Vol.4, pp.419–430, 2004. [14] J S Seo, D Whang, ...

  20. 3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine

    NARCIS (Netherlands)

    McGuire, R.; Verhoeven, S.; Vass, M.; Vriend, G.; Esch, I.J. de; Lusher, S.J.; Leurs, R.; Ridder, L.; Kooistra, A.J.; Ritschel, T.; Graaf, C. de

    2017-01-01

    3D-e-Chem-VM is an open source, freely available Virtual Machine ( http://3d-e-chem.github.io/3D-e-Chem-VM/ ) that integrates cheminformatics and bioinformatics tools for the analysis of protein-ligand interaction data. 3D-e-Chem-VM consists of software libraries, and database and workflow tools

  1. 3D-e-Chem-VM : Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine

    NARCIS (Netherlands)

    McGuire, Ross; Verhoeven, Stefan; Vass, Márton; Vriend, Gerrit; De Esch, Iwan J P; Lusher, Scott J.; Leurs, Rob; Ridder, Lars; Kooistra, Albert J.; Ritschel, Tina; de Graaf, C.

    2017-01-01

    3D-e-Chem-VM is an open source, freely available Virtual Machine ( http://3d-e-chem.github.io/3D-e-Chem-VM/ ) that integrates cheminformatics and bioinformatics tools for the analysis of protein-ligand interaction data. 3D-e-Chem-VM consists of software libraries, and database and workflow tools

  2. First EURONEAR NEA discoveries from La Palma using the INT

    Science.gov (United States)

    Vaduvescu, O.; Hudin, L.; Tudor, V.; Char, F.; Mocnik, T.; Kwiatkowski, T.; de Leon, J.; Cabrera-Lavers, A.; Alvarez, C.; Popescu, M.; Cornea, R.; Díaz Alfaro, M.; Ordonez-Etxeberria, I.; Kamiński, K.; Stecklum, B.; Verdes-Montenegro, L.; Sota, A.; Casanova, V.; Martin Ruiz, S.; Duffard, R.; Zamora, O.; Gomez-Jimenez, M.; Micheli, M.; Koschny, D.; Busch, M.; Knofel, A.; Schwab, E.; Negueruela, I.; Dhillon, V.; Sahman, D.; Marchant, J.; Génova-Santos, R.; Rubiño-Martín, J. A.; Riddick, F. C.; Mendez, J.; Lopez-Martinez, F.; Gänsicke, B. T.; Hollands, M.; Kong, A. K. H.; Jin, R.; Hidalgo, S.; Murabito, S.; Font, J.; Bereciartua, A.; Abe, L.; Bendjoya, P.; Rivet, J. P.; Vernet, D.; Mihalea, S.; Inceu, V.; Gajdos, S.; Veres, P.; Serra-Ricart, M.; Abreu Rodriguez, D.

    2015-05-01

    Since 2006, the European Near Earth Asteroids Research (EURONEAR) project has been contributing to the research of near-Earth asteroids (NEAs) within a European network. One of the main aims is the amelioration of the orbits of NEAs, and starting in 2014 February we focus on the recovery of one-opposition NEAs using the Isaac Newton Telescope (INT) in La Palma in override mode. Part of this NEA recovery project, since 2014 June EURONEAR serendipitously started to discover and secure the first NEAs from La Palma and using the INT, thanks to the teamwork including amateurs and students who promptly reduce the data, report discoveries and secure new objects recovered with the INT and few other telescopes from the EURONEAR network. Five NEAs were discovered with the INT, including 2014 LU14, 2014 NL52 (one very fast rotator), 2014 OL339 (the fourth known Earth quasi-satellite), 2014 SG143 (a quite large NEA), and 2014 VP. Another very fast moving NEA was discovered but was unfortunately lost due to lack of follow-up time. Additionally, another 14 NEA candidates were identified based on two models, all being rapidly followed-up using the INT and another 11 telescopes within the EURONEAR network. They include one object discovered by Pan-STARRS, two Mars crossers, two Hungarias, one Jupiter trojan, and other few inner main belt asteroids (MBAs). Using the INT and Sierra Nevada 1.5 m for photometry, then the Gran Telescopio de Canarias for spectroscopy, we derived the very rapid rotation of 2014 NL52, then its albedo, magnitude, size, and its spectral class. Based on the total sky coverage in dark conditions, we evaluate the actual survey discovery rate using 2-m class telescopes. One NEA is possible to be discovered randomly within minimum 2.8 deg2 and maximum 5.5 deg2. These findings update our past statistics, being based on double sky coverage and taking into account the recent increase in discovery.

  3. The ING Studentship, INT Support, and Research Programme

    Science.gov (United States)

    Vaduvescu, O.; Dominguez Palmero, L.; Benn, C.

    2014-07-01

    For more than a decade, the ING studentship programme has offered European astronomy students an opportunity to train as observers on a medium-sized ground-based optical telescope, namely the renowned 2.5-m Isaac Newton Telescope (INT) run by the Isaac Newton Group (ING, a UK-SP-NL institution) on the beautiful Spanish island of La Palma in the Canary Islands! Practical training of the European students and hopefully future astronomers is essential in the era of very large telescopes and their queue-scheduled observing, which limits direct access to the observatories by young astronomers. Each year, the ING therefore offers 4--5 talented astronomy students the opportunity to spend one year working as support astronomers at the INT (setting up the instruments, helping visiting observers, and observing few INT discretionary nights) and working with ING staff on technical and science projects. High above the clouds at 2400 m, on the edge of the gorgeous Caldera de Taburiente of La Palma, stands the ''Roque de Los Muchachos'' Observatory (ORM) of the Instituto de Astrofísica de Canarias (IAC), part of the European Northern Observatory (ENO). Year after year, our studentship programme contributes to a better prepared future generation of astronomers. In this poster, we present some recent technical and science achievements of our past ING students, encouraging talented students to apply in the future (announced in February--March via the ING website http://www.ing.iac.es/astronomy/science/studentship.html).

  4. Response to the Comment on Paper 'Water vapor Enhancement of Rates of Peroxy Radical Reactions', Int. J. Chem. Kinetics, 47, 395, 2015

    Energy Technology Data Exchange (ETDEWEB)

    Kumbhani, Sambhav R.; Cline, Taylor S.; Killian, Marie C.; Clark, Jared M.; Keeton, William J.; Hansen, Lee D.; Shirts, Randall B.; Robichaud, David J.; Hansen, Jaron C.

    2016-07-01

    Comments provided here aid in understanding the effect of water vapor on the rate of the self-reaction of HOCH2CH2O2 recently reported by Kumbhani et al. [1] Kumbhani et al. asserts that water vapor increases the rate of the HOCH2CH2O2 self-reaction by formation of an HOCH2CH2O2-H2O complex.

  5. ChemCam analysis of Martian fine dust

    Science.gov (United States)

    Lasue, Jeremie; Mangold, Nicolas; Cousin, Agnes; Meslin, Pierre-Yves; Wiens, Roger; Gasnault, Olivier; Rapin, William; Schroder, Susanne; Ollila, Ann; Fabre, Cécile; Berger, Gilles; Le Mouélic, Stéphane; Dehouck, Erwin; Forni, Olivier; Maurice, Sylvestre; Anderson, Ryan; Bridges, Nathan; Clark, Benton; Clegg, Samuel; d'Uston, Claude; Goetz, Walter; Johnson, Jeffrey R.; Lanza, Nina; Madsen, Morten; Melikechi, Noureddine; Newsom, Horton; Sautter, Violaine; Martin-Torres, Javier; Zorzano, Maria-Paz; MSL Science Team

    2016-10-01

    In this work, we examine the chemical composition of dust observed by the Chemistry Camera (ChemCam) instrument onboard the Mars Science Laboratory (MSL) rover at Gale Crater. The Laser Induced Breakdown Spectroscopy technique analyses samples without preparation, which allows detection of the elemental composition of surface deposits. Mars aeolian fine dust (planet and contributes to the local geology analyzed by MSL. Its composition can also be retrieved on the ChemCam Calibration Targets (CCCT) by subtraction of the well characterized CCCT spectra. The CCCT include eight glasses and ceramics that have been generated to simulate Martian rocks of interest and two targets of a single element (graphite for carbon and an alloy of titanium). ChemCam passive spectroscopy also indicates varying deposition of the dust cover on the CCCT.Major elements are quantified and shown to be very similar to the fine soils encountered at Gale crater. The composition is also similar to the soils and fine dust measured by APXS for the elements common to both instruments. The minor elements quantified by ChemCam (Ba, Sr, Rb, Li, Mn, Cr) are within the range of soil surveys, but we see a higher concentration of Li than in other types of remotely characterized targets. Sulfur is possibly detected at the ChemCam limit of detection. Hydrogen is clearly identified, indicating that this fine dust is a contributor to the H content of the martian soils, as also detected by the SAM and CheMin instruments, and provides constraints as to which fraction of the Martian surface is hydrated and altered. In conclusion, the finest fraction of dust particles on the surface of Mars contains hydrated components mixed intimately within the fine aeolian dust fraction, suggesting that this dust likely originates from mechanical weathering of altered grains.

  6. 78 FR 31632 - Proposed Collection; Comment Request for Form 1099-INT

    Science.gov (United States)

    2013-05-24

    ... Form 1099-INT, Interest Income. DATES: Written comments should be received on or before July 23, 2013... NW., Washington, DC 20224, or through the internet, at [email protected] . SUPPLEMENTARY INFORMATION: Title: Interest Income. OMB Number: 1545-0112. Form Number: 1099-INT. Abstract: Form 1099-INT is...

  7. ChemProt: a disease chemical biology database

    DEFF Research Database (Denmark)

    Taboureau, Olivier; Nielsen, Sonny Kim; Audouze, Karine Marie Laure

    2011-01-01

    biology. Here, we report ChemProt, a disease chemical biology database, which is based on a compilation of multiple chemical-protein annotation resources, as well as disease-associated protein-protein interactions (PPIs). We assembled more than 700 000 unique chemicals with biological annotation for 30...... evaluation of environmental chemicals, natural products and approved drugs, as well as the selection of new compounds based on their activity profile against most known biological targets, including those related to adverse drug events. Results from the disease chemical biology database associate citalopram......, an antidepressant, with osteogenesis imperfect and leukemia and bisphenol A, an endocrine disruptor, with certain types of cancer, respectively. The server can be accessed at http://www.cbs.dtu.dk/services/ChemProt/....

  8. ChemCalc: a building block for tomorrow's chemical infrastructure.

    Science.gov (United States)

    Patiny, Luc; Borel, Alain

    2013-05-24

    Web services, as an aspect of cloud computing, are becoming an important part of the general IT infrastructure, and scientific computing is no exception to this trend. We propose a simple approach to develop chemical Web services, through which servers could expose the essential data manipulation functionality that students and researchers need for chemical calculations. These services return their results as JSON (JavaScript Object Notation) objects, which facilitates their use for Web applications. The ChemCalc project http://www.chemcalc.org demonstrates this approach: we present three Web services related with mass spectrometry, namely isotopic distribution simulation, peptide fragmentation simulation, and molecular formula determination. We also developed a complete Web application based on these three Web services, taking advantage of modern HTML5 and JavaScript libraries (ChemDoodle and jQuery).

  9. Atmospheric Halogen Chemistry of Volcanic Plumes in WRF-Chem

    Science.gov (United States)

    Surl, Luke; Donohoue, Deanna; von Glasow, Roland

    2015-04-01

    Volcanic eruptions are known to be a strong and concentrated source of reactive halogen species. The chemistry that these species are known to take part in include ozone-destruction cycles. Despite the potentially large perturbation to the chemistry of the troposphere that eruptions may cause, the magnitude of such impacts on global and regional scales is largely unknown. We used WRF-Chem to investigate the influence of Mount Etna on the tropospheric chemistry of the Mediterranean region. The chemistry of bromine, chlorine and mercury has been added to the chemical mechanism CBMZ and we have coupled WRF-Chem with the emissions program PrepChem. We developed a simple parameterisation of the key multiphase reaction cycles involving halogens. Comparison with published field data shows that the model is able to reproduce the bromine explosion phenomenon seen in spectroscopic investigations of volcanic plumes. From the model results we are able to determine a detailed picture of the chemistry of a volcanic plume; results are presented which show in detail how the character of the volcanic plume evolves as it is advected downwind and we identify which parts of the chemical cycle are most likely to be the limiting factors for the speed of the processing. Additionally, these modelled results are supplemented with, and compared against, measurements of ozone depletion that we made within the plume at the summit of Mount Etna.

  10. ChemProt: a disease chemical biology database.

    Science.gov (United States)

    Taboureau, Olivier; Nielsen, Sonny Kim; Audouze, Karine; Weinhold, Nils; Edsgärd, Daniel; Roque, Francisco S; Kouskoumvekaki, Irene; Bora, Alina; Curpan, Ramona; Jensen, Thomas Skøt; Brunak, Søren; Oprea, Tudor I

    2011-01-01

    Systems pharmacology is an emergent area that studies drug action across multiple scales of complexity, from molecular and cellular to tissue and organism levels. There is a critical need to develop network-based approaches to integrate the growing body of chemical biology knowledge with network biology. Here, we report ChemProt, a disease chemical biology database, which is based on a compilation of multiple chemical-protein annotation resources, as well as disease-associated protein-protein interactions (PPIs). We assembled more than 700,000 unique chemicals with biological annotation for 30,578 proteins. We gathered over 2-million chemical-protein interactions, which were integrated in a quality scored human PPI network of 428,429 interactions. The PPI network layer allows for studying disease and tissue specificity through each protein complex. ChemProt can assist in the in silico evaluation of environmental chemicals, natural products and approved drugs, as well as the selection of new compounds based on their activity profile against most known biological targets, including those related to adverse drug events. Results from the disease chemical biology database associate citalopram, an antidepressant, with osteogenesis imperfect and leukemia and bisphenol A, an endocrine disruptor, with certain types of cancer, respectively. The server can be accessed at http://www.cbs.dtu.dk/services/ChemProt/.

  11. Engaging Organic Chemistry Students Using ChemDraw for iPad

    Science.gov (United States)

    Morsch, Layne A.; Lewis, Michael

    2015-01-01

    Drawing structures, mechanisms, and syntheses is a vital part of success in organic chemistry courses. ChemDraw for iPad has been used to increase classroom experiences in the preparation of high quality chemical drawings. The embedded Flick-to-Share allows for simple, real-time exchange of ChemDraw documents. ChemDraw for iPad also allows…

  12. Metathesis reactions for the synthesis of ring-fused carbazoles

    CSIR Research Space (South Africa)

    Pelly, SC

    2005-12-09

    Full Text Available .; Michael, J. P.; Rousseau, A. L. J. Chem. Soc., Perkin Trans. 1 2000, 1705. (b) de Koning, C. B.; Michael, J. P.; Nhlapo, J. M.; Pathak, R.; van Otterlo, W. A. L. Synlett 2003, 705. (19) For reviews on metathesis, see: (a) Schmalz, H.-G. Angew. Chem., Int... for the Synthesis of Ring-Fused Carbazoles Stephen C. Pelly,? Christopher J. Parkinson,? Willem A. L. van Otterlo,? and Charles B. de Koning*,? Molecular Sciences Institute, School of Chemistry, University of the Witwatersrand, P.O. Wits, 2050 South Africa...

  13. ChemANDTM - a system health monitor for plant chemistry

    International Nuclear Information System (INIS)

    Turner, C.W.; Mitchel, G.R.; Balakrishnan, P.V.; Tosello, G.

    1999-07-01

    Effective management of plant systems throughout their lifetime requires much more than data acquisition and display - it requires that the plant's system health be continually monitored and managed. AECL has developed a System Health Monitor called ChemAND for CANDU plant chemistry. ChemAND, a Chemistry ANalysis and Diagnostic system, monitors key chemistry parameters in the heat transport system, moderator-cover gas, annulus gas, and the steam cycle during full-power operation and feeds these parameters to models that calculate the effect of current plant operating conditions on the present and future health of the system. Chemistry data from each of the systems are extracted on a regular basis from the plant's Historical Data Server and are sorted according to function, e.g., indicators for condenser in-leakage, air in-leakage, heavy water leakage into the annulus gas, fuel failure, etc. Each parameter is conveniently displayed and is trended along with its alarm limits. ChemAND currently has two analytical models developed for the balance-of-plant. CHEMSOLV calculates crevice chemistry conditions in the steam generator (SG) from either the SG blowdown chemistry conditions or from a simulated condenser leak. This information will be used by operations personnel to evaluate the potential for SG tube corrosion in the crevice region. CHEMSOLV also calculates chemistry conditions throughout the steam-cycle system, as determined by the transport of volatile species such as ammonia, hydrazine, morpholine, and oxygen. A second model, SLUDGE, calculates the deposit loading in the SG as a function of time, based on concentrations of corrosion product in the final feedwater and plant operating conditions. Operations personnel can use this information to predict where to inspect and when to clean. In a future development, SLUDGE will track deposit loading arising from start-up crud bursts and will be used in conjunction with the thermohydraulics code, THIRST, to predict

  14. Tropospheric ozone using an emission tagging technique in the CAM-Chem and WRF-Chem models

    Science.gov (United States)

    Lupascu, A.; Coates, J.; Zhu, S.; Butler, T. M.

    2017-12-01

    Tropospheric ozone is a short-lived climate forcing pollutant. High concentration of ozone can affect human health (cardiorespiratory and increased mortality due to long-term exposure), and also it damages crops. Attributing ozone concentrations to the contributions from different sources would indicate the effects of locally emitted or transported precursors on ozone levels in specific regions. This information could be used as an important component of the design of emissions reduction strategies by indicating which emission sources could be targeted for effective reductions, thus reducing the burden of ozone pollution. Using a "tagging" approach within the CAM-Chem (global) and WRF-Chem (regional) models, we can quantify the contribution of individual emission of NOx and VOC precursors on air quality. Hence, when precursor emissions of NOx are tagged, we have seen that the largest contributors on ozone levels are the anthropogenic sources, while in the case of precursor emissions of VOCs, the biogenic sources and methane account for more than 50% of ozone levels. Further, we have extended the NOx tagging method in order to investigate continental source region contributions to concentrations of ozone over various receptor regions over the globe, with a zoom over Europe. In general, summertime maximum ozone in most receptor regions is largely attributable to local emissions of anthropogenic NOx and biogenic VOC. During the rest of the year, especially during springtime, ozone in most receptor regions shows stronger influences from anthropogenic emissions of NOx and VOC in remote source regions.

  15. Effects of genetically modified cotton stalks on antibiotic resistance genes, intI1, and intI2 during pig manure composting.

    Science.gov (United States)

    Duan, Manli; Gu, Jie; Wang, Xiaojuan; Li, Yang; Zhang, Sheqi; Yin, Yanan; Zhang, Ranran

    2018-01-01

    Genetically modified (GM) cotton production generates a large yield of stalks and their disposal is difficult. In order to study the feasibility of using GM cotton stalks for composting and the changes that occur in antibiotic resistance genes (ARGs) during composting, we supplemented pig manure with GM or non-GM cotton stalks during composting and we compared their effects on the absolute abundances (AA) of intI1, intI2, and ARGs under the two treatments. The compost was mature after processing based on the germination index and C/N ratio. After composting, the AAs of ARGs, intI1, and intI2 were reduced by 41.7% and 45.0% in the non-GM and GM treatments, respectively. The ARG profiles were affected significantly by temperature and ammonia nitrogen. In addition, excluding tetC, GM cotton stalks had no significant effects on ARGs, intI1, and intI2 compared with the non-GM treatment (p composting with livestock manure, and the AAs of ARGs can be reduced. Furthermore, the results of this study provide a theoretical basis for the harmless utilization of GM cotton stalks. Copyright © 2017 Elsevier Inc. All rights reserved.

  16. PubChem3D: Biologically relevant 3-D similarity

    Directory of Open Access Journals (Sweden)

    Kim Sunghwan

    2011-07-01

    Full Text Available Abstract Background The use of 3-D similarity techniques in the analysis of biological data and virtual screening is pervasive, but what is a biologically meaningful 3-D similarity value? Can one find statistically significant separation between "active/active" and "active/inactive" spaces? These questions are explored using 734,486 biologically tested chemical structures, 1,389 biological assay data sets, and six different 3-D similarity types utilized by PubChem analysis tools. Results The similarity value distributions of 269.7 billion unique conformer pairs from 734,486 biologically tested compounds (all-against-all from PubChem were utilized to help work towards an answer to the question: what is a biologically meaningful 3-D similarity score? The average and standard deviation for the six similarity measures STST-opt, CTST-opt, ComboTST-opt, STCT-opt, CTCT-opt, and ComboTCT-opt were 0.54 ± 0.10, 0.07 ± 0.05, 0.62 ± 0.13, 0.41 ± 0.11, 0.18 ± 0.06, and 0.59 ± 0.14, respectively. Considering that this random distribution of biologically tested compounds was constructed using a single theoretical conformer per compound (the "default" conformer provided by PubChem, further study may be necessary using multiple diverse conformers per compound; however, given the breadth of the compound set, the single conformer per compound results may still apply to the case of multi-conformer per compound 3-D similarity value distributions. As such, this work is a critical step, covering a very wide corpus of chemical structures and biological assays, creating a statistical framework to build upon. The second part of this study explored the question of whether it was possible to realize a statistically meaningful 3-D similarity value separation between reputed biological assay "inactives" and "actives". Using the terminology of noninactive-noninactive (NN pairs and the noninactive-inactive (NI pairs to represent comparison of the "active/active" and

  17. Intercept™ Panel Trap (INT PT) effective in management of forest Coleoptera

    Science.gov (United States)

    D. Czokajlo; J. McLaughlin; L. I. Abu Ayyash; S. Teale; J. Wickham; J. Warren; R. Hoffman; B. Aukema; K. Raffa; P. Kirsch

    2003-01-01

    Trap efficacy in capturing economically important forest Coleoptera was measured in field trials comparing the Intercept Panel Trap (INT PT) with the Multi-Funnel Trap. The INT PT was designed to provide a better option for the monitoring of forest Coleoptera. The trap is made of corrugated plastic and is very robust under rigorous field conditions, but still...

  18. INITIAL DATA RELEASE OF THE KEPLER-INT SURVEY

    Energy Technology Data Exchange (ETDEWEB)

    Greiss, S.; Steeghs, D.; Gaensicke, B. T. [Department of Physics, Astronomy and Astrophysics group, University of Warwick, CV4 7AL Coventry (United Kingdom); Martin, E. L. [INTA-CSIC Centro de Astrobiologia, Carretera de Ajalvir km 4, 28550 Torrejon de Ardoz (Spain); Groot, P. J.; Verbeek, K.; Jonker, P. G.; Scaringi, S. [Department of Astrophysics/IMAPP, Radboud University Nijmegen, P.O. Box 9010, 6500 GL Nijmegen (Netherlands); Irwin, M. J.; Gonzalez-Solares, E. [Cambridge Astronomy Survey Unit, Institute of Astronomy, University of Cambridge, Madingley Road, CB3 0HA Cambridge (United Kingdom); Greimel, R. [Institut fuer Physik, Karl-Franzen Universitaet Graz, Universitaetsplatz 5, 8010 Graz (Austria); Knigge, C. [School of Physics and Astronomy, University of Southampton, Southampton, Hampshire SO17 1BJ (United Kingdom); Ostensen, R. H. [Instituut voor Sterrenkunde, KU Leuven, Celestijnenlaan 200D, 3001 Leuven (Belgium); Drew, J. E.; Farnhill, H. [Centre for Astrophysics Research, University of Hertfordshire, College Lane, Hatfield AL10 9AB (United Kingdom); Drake, J.; Wright, N. J. [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Ripepi, V. [INAF-Osservatorio Astronomico di Capodimonte, via Moiariello 16, Naples I-80131 (Italy); Southworth, J. [Astrophysics Group, Keele University, Newcastle-under-Lyme ST5 5BG (United Kingdom); Still, M., E-mail: s.greiss@warwick.ac.uk [NASA Ames Research Center, M/S 244-40, Moffett Field, CA 94035 (United States); and others

    2012-07-15

    This paper describes the first data release of the Kepler-INT Survey (KIS) that covers a 116 deg{sup 2} region of the Cygnus and Lyra constellations. The Kepler field is the target of the most intensive search for transiting planets to date. Despite the fact that the Kepler mission provides superior time-series photometry, with an enormous impact on all areas of stellar variability, its field lacks optical photometry complete to the confusion limit of the Kepler instrument necessary for selecting various classes of targets. For this reason, we follow the observing strategy and data reduction method used in the IPHAS and UVEX galactic plane surveys in order to produce a deep optical survey of the Kepler field. This initial release concerns data taken between 2011 May and August, using the Isaac Newton Telescope on the island of La Palma. Four broadband filters were used, U, g, r, i, as well as one narrowband one, H{alpha}, reaching down to a 10{sigma} limit of {approx}20th mag in the Vega system. Observations covering {approx}50 deg{sup 2}, thus about half of the field, passed our quality control thresholds and constitute this first data release. We derive a global photometric calibration by placing the KIS magnitudes as close as possible to the Kepler Input Catalog (KIC) photometry. The initial data release catalog containing around 6 million sources from all the good photometric fields is available for download from the KIS Web site (www.astro.warwick.ac.uk/research/kis/) as well as via MAST (KIS magnitudes can be retrieved using the MAST enhanced target search page http://archive.stsci.edu/kepler/kepler{sub f}ov/search.php and also via Casjobs at MAST Web site http://mastweb.stsci.edu/kplrcasjobs/).

  19. INITIAL DATA RELEASE OF THE KEPLER-INT SURVEY

    International Nuclear Information System (INIS)

    Greiss, S.; Steeghs, D.; Gänsicke, B. T.; Martín, E. L.; Groot, P. J.; Verbeek, K.; Jonker, P. G.; Scaringi, S.; Irwin, M. J.; González-Solares, E.; Greimel, R.; Knigge, C.; Østensen, R. H.; Drew, J. E.; Farnhill, H.; Drake, J.; Wright, N. J.; Ripepi, V.; Southworth, J.; Still, M.

    2012-01-01

    This paper describes the first data release of the Kepler-INT Survey (KIS) that covers a 116 deg 2 region of the Cygnus and Lyra constellations. The Kepler field is the target of the most intensive search for transiting planets to date. Despite the fact that the Kepler mission provides superior time-series photometry, with an enormous impact on all areas of stellar variability, its field lacks optical photometry complete to the confusion limit of the Kepler instrument necessary for selecting various classes of targets. For this reason, we follow the observing strategy and data reduction method used in the IPHAS and UVEX galactic plane surveys in order to produce a deep optical survey of the Kepler field. This initial release concerns data taken between 2011 May and August, using the Isaac Newton Telescope on the island of La Palma. Four broadband filters were used, U, g, r, i, as well as one narrowband one, Hα, reaching down to a 10σ limit of ∼20th mag in the Vega system. Observations covering ∼50 deg 2 , thus about half of the field, passed our quality control thresholds and constitute this first data release. We derive a global photometric calibration by placing the KIS magnitudes as close as possible to the Kepler Input Catalog (KIC) photometry. The initial data release catalog containing around 6 million sources from all the good photometric fields is available for download from the KIS Web site (www.astro.warwick.ac.uk/research/kis/) as well as via MAST (KIS magnitudes can be retrieved using the MAST enhanced target search page http://archive.stsci.edu/kepler/kepler_fov/search.php and also via Casjobs at MAST Web site http://mastweb.stsci.edu/kplrcasjobs/).

  20. Operational forecast products and applications based on WRF/Chem

    Science.gov (United States)

    Hirtl, Marcus; Flandorfer, Claudia; Langer, Matthias; Mantovani, Simone; Olefs, Marc; Schellander-Gorgas, Theresa

    2015-04-01

    The responsibilities of the national weather service of Austria (ZAMG) include the support of the federal states and the public in questions connected to the protection of the environment in the frame of advisory and counseling services as well as expert opinions. The ZAMG conducts daily Air-Quality forecasts using the on-line coupled model WRF/Chem. The mother domain expands over Europe, North Africa and parts of Russia. The nested domain includes the alpine region and has a horizontal resolution of 4 km. Local emissions (Austria) are used in combination with European inventories (TNO and EMEP) for the simulations. The modeling system is presented and the results from the evaluation of the assimilation of pollutants using the 3D-VAR software GSI is shown. Currently observational data (PM10 and O3) from the Austrian Air-Quality network and from European stations (EEA) are assimilated into the model on an operational basis. In addition PM maps are produced using Aerosol Optical Thickness (AOT) observations from MODIS in combination with model data using machine learning techniques. The modeling system is operationally evaluated with different data sets. The emphasis of the application is on the forecast of pollutants which are compared to the hourly values (PM10, O3 and NO2) of the Austrian Air-Quality network. As the meteorological conditions are important for transport and chemical processes, some parameters like wind and precipitation are automatically evaluated (SAL diagrams, maps, …) with other models (e.g. ECMWF, AROME, …) and ground stations via web interface. The prediction of the AOT is also important for operators of solar power plants. In the past Numerical Weather Prediction (NWP) models were used to predict the AOT based on cloud forecasts at the ZAMG. These models do not consider the spatial and temporal variation of the aerosol distribution in the atmosphere with a consequent impact on the accuracy of forecasts especially during clear-sky days

  1. Searching Online Chemical Data Repositories via the ChemAgora Portal.

    Science.gov (United States)

    Zanzi, Antonella; Wittwehr, Clemens

    2017-12-26

    ChemAgora, a web application designed and developed in the context of the "Data Infrastructure for Chemical Safety Assessment" (diXa) project, provides search capabilities to chemical data from resources available online, enabling users to cross-reference their search results with both regulatory chemical information and public chemical databases. ChemAgora, through an on-the-fly search, informs whether a chemical is known or not in each of the external data sources and provides clikable links leading to the third-party web site pages containing the information. The original purpose of the ChemAgora application was to correlate studies stored in the diXa data warehouse with available chemical data. Since the end of the diXa project, ChemAgora has evolved into an independent portal, currently accessible directly through the ChemAgora home page, with improved search capabilities of online data sources.

  2. Une Science Terre à Terre : La gestion intégrée du terroir | CRDI ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Une Science Terre à Terre : La gestion intégrée du terroir. Couverture du livre Une Science Terre à Terre. Auteur(s) : Groupe d'étude de la gestion intégrée des terres, Commission des sciences et de la technique au service du développement des Nations Unies. Maison(s) d'édition : UNCTAD, CRDI. 1 janvier 1997. ISBN :.

  3. Gestion intégrée des ressources en eau dans le bassin versant du ...

    African Journals Online (AJOL)

    ... et le manque de données fiables pour une meilleure prise des décisions. Pour une gestion durable, une approche holistique basée sur les principes de la gestion intégrée des ressources en eau devrait être adoptée. Mots clés : Gestion intégrée, connaissance et usages de l'eau, état des lieux et changement climatique.

  4. DNA amplification of HER-2/neu and INT-2 oncogenes in epithelial ovarian cancer.

    Science.gov (United States)

    Medl, M; Sevelda, P; Czerwenka, K; Dobianer, K; Hanak, H; Hruza, C; Klein, M; Leodolter, S; Müllauer-Ertl, S; Rosen, A

    1995-12-01

    Oncogene alterations are thought to be prognostic indices in patients with breast cancer. The present study was carried out to investigate the amplification of the HER-2/neu and INT-2 oncogenes in ovarian cancer. In a retrospective study of 196 patients with epithelial ovarian cancer, the amplification of the oncogenes HER-2/neu and INT-2 in the DNA of paraffin-embedded tumor cells was determined by quantitative PCR. The purpose of this study was to analyze whether the two oncogenes correlated with such predictive factors as FIGO stage, histological grade, ascites, postoperative residual tumor mass, hormone receptor content, and preoperative CA 125 serum levels. The effect of HER-2/neu and INT-2 amplification on patient survival was also studied. The only correlation found in this study was between INT-2 and preoperative CA 125 levels (P = 0.03). No correlations were demonstrable between HER-2/neu (log-rank test; P = 0.67) and INT-2 (log-rank test; P = 0.75) amplifications and overall survival. Unlike the established prognostic factors, neither HER-2/neu nor INT-2 appears to be predictive for survival in patients with ovarian cancer.

  5. ChemSonde: CO2 profiles using Radiosondes

    Science.gov (United States)

    Smith, Paul D.; Freshwater, Ray; Ouyang, Bin; Jones, Rod; Harris, Neil

    2016-04-01

    Atmospheric composition measurements in the tropical tropopause layer (TTL) and upper troposphere/lower stratosphere (UTLS), are fairly sparse. They require specialised equipment, such as instrumented aircraft or large balloons, and these platforms can be expensive to run and operate intermittently, and therefore cannot provide continuous or long-term measurements. Although satellites can provide this level of coverage, they have a finite operational lifetime, are expensive to develop and launch, and encounter limits to their information retrieval; especially in the UTLS due in part to the radiative properties of clouds and the spatial gradients of the gas species encountered there, leading to errors and lower resolution vertical measurements compared to in-situ observations. The UTLS generally ia an important region of the atmosphere, being sensitive to changes in climate (through anthropogenic activity for example) which can influence the radiative, transport and chemical processing occurring there. As the interface between the stratosphere and troposphere, changes in the UTLS structure and chemical composition can effect the composition of the stratosphere (e.g. O3 and H2O) in turn changing the radiative environment, with potential feedbacks on tropospheric climate. At present, the only routine profile measurements are provided by the global ozonesonde network with a small number of ground-based lidar measurements. Again, these methods are limited by their spatial coverage and the range of species measured. Extending these existing networks by making it feasible to conduct wide-ranging composition profile measurements, would have the potential to revolutionise atmospheric measurement programmes. ChemSonde is package developed to incorporate a novel miniature optical cavity CO2 instrument launched on standard meteorological balloons (and electrochemical (EC) sensors for CO, O3, NOx).The package is suitable for use in global sonde networks, e.g. Global Climate

  6. Links to Other DBs (based on PubChem) - NBDC NikkajiRDF | LSDB Archive [Life Science Database Archive metadata

    Lifescience Database Archive (English)

    Full Text Available PubChem substances, compounds and GlyTouCan ( https://glytoucan.org/ ) by using skos:exactMatch and skos:cl...data between Nikkaji substances, and PubChem substances, and compounds which were acquired using UniChem FTP service ( https:

  7. Micro-Fabricated Perforated Polymer Devices for Long-Term Drug Delivery

    Science.gov (United States)

    2011-02-24

    Kirke, IEEE Trans Biomed Eng 48(3), 361–371 (2001) J. Santini, M. Cima , R. Langer, Nature 397(6717), 335–338 (1999) J. Santini Jr., A. Richards, R...Scheidt, M. Cima , R. Langer, Angew Chem Int Ed 39(14), 2396–2407 (2000) T. Tang, S. Smith, B. Flynn, J. Stevenson, A. Gundlach, H. Reekie, A. Murray, D...Shive, R. Shawgo, H. Recum, J. Anderson, M. Cima , R. Langer, Biomaterials 24(11), 1959–1967 (2003) Biomed Microdevices (2011) 13:485–491 491 Copyright

  8. CASSINI E/J/S/SW MIMI CHEMS SENSOR UNCALIBRATED DATA V1.0

    Data.gov (United States)

    National Aeronautics and Space Administration — The Cassini Magnetospheric Imaging Instrument(MIMI) Charge Energy Mass Spectrometer (CHEMS) uncalibrated data set includes all data collected from the MIMI Data...

  9. ChemDoodle Web Components: HTML5 toolkit for chemical graphics, interfaces, and informatics.

    Science.gov (United States)

    Burger, Melanie C

    2015-01-01

    ChemDoodle Web Components (abbreviated CWC, iChemLabs, LLC) is a light-weight (~340 KB) JavaScript/HTML5 toolkit for chemical graphics, structure editing, interfaces, and informatics based on the proprietary ChemDoodle desktop software. The library uses and WebGL technologies and other HTML5 features to provide solutions for creating chemistry-related applications for the web on desktop and mobile platforms. CWC can serve a broad range of scientific disciplines including crystallography, materials science, organic and inorganic chemistry, biochemistry and chemical biology. CWC is freely available for in-house use and is open source (GPL v3) for all other uses.Graphical abstractAdd interactive 2D and 3D chemical sketchers, graphics, and spectra to websites and apps with ChemDoodle Web Components.

  10. CASSINI E/J/S/SW MIMI CHEMS SENSOR UNCALIBRATED DATA V1.1

    Data.gov (United States)

    National Aeronautics and Space Administration — The Cassini Magnetospheric Imaging Instrument(MIMI) Charge Energy Mass Spectrometer (CHEMS) uncalibrated data set includes all data collected from the MIMI Data...

  11. MinChem: A Prototype Petrologic Database for Hanford Site Sediments

    Energy Technology Data Exchange (ETDEWEB)

    Mackley, Rob D.; Last, George V.; Serkowski, John A.; Middleton, Lisa A.; Cantrell, Kirk J.

    2010-09-01

    A prototype petrologic database (MinChem) has been under continual development for several years. MinChem contains petrologic, mineralogical, and bulk-rock geochemical data for Hanford Site sediments collected over multiple decades. The database is in relational form and consists of a series of related tables modeled after the Hanford Environmental Information System HEIS (BHI 2002) structures. The HEIS-compatible tables were created in anticipation of eventual migration into HEIS, or some future form of HEIS (e.g. HEIS-GEO). There are currently a total of 13,129 results in MinChem from 521 samples collected at 381 different sampling sites. These data come from 19 different original source documents published and unpublished (e.g. letter reports) between 1976 and 2009. The data in MinChem consist of results from analytical methods such as optical and electron microscopy, x-ray diffraction, x-ray fluorescence, and electron probe microanalysis.

  12. Identifying Known Unknowns Using the USEPA CompTox Chemistry Dashboard AnalytBioanlytChem Data

    Data.gov (United States)

    U.S. Environmental Protection Agency — In this research, the performance of the Dashboard for identifying “known unknowns” was evaluated against that of the online ChemSpider database, one of the primary...

  13. CASSINI S MIMI CHEMS SENSOR CALIBRATED DATA V1.0

    Data.gov (United States)

    National Aeronautics and Space Administration — The Cassini Magnetospheric Imaging Instrument(MIMI) Charge Energy Mass Spectrometer (CHEMS) contains a deflection system and an overall field of view of 159 x 4 deg....

  14. MinChem: A Prototype Petrologic Database for Hanford Site Sediments

    International Nuclear Information System (INIS)

    Mackley, Rob D.; Last, George V.; Serkowski, John A.; Middleton, Lisa A.; Cantrell, Kirk J.

    2010-01-01

    A prototype petrologic database (MinChem) has been under continual development for several years. MinChem contains petrologic, mineralogical, and bulk-rock geochemical data for Hanford Site sediments collected over multiple decades. The database is in relational form and consists of a series of related tables modeled after the Hanford Environmental Information System HEIS (BHI 2002) structures. The HEIS-compatible tables were created in anticipation of eventual migration into HEIS, or some future form of HEIS (e.g. HEIS-GEO). There are currently a total of 13,129 results in MinChem from 521 samples collected at 381 different sampling sites. These data come from 19 different original source documents published and unpublished (e.g. letter reports) between 1976 and 2009. The data in MinChem consist of results from analytical methods such as optical and electron microscopy, x-ray diffraction, x-ray fluorescence, and electron probe microanalysis.

  15. Initial characterization of the Pf-Int recombinase from the malaria parasite Plasmodium falciparum.

    Directory of Open Access Journals (Sweden)

    Mehdi Ghorbal

    Full Text Available Genetic variation is an essential means of evolution and adaptation in many organisms in response to environmental change. Certain DNA alterations can be carried out by site-specific recombinases (SSRs that fall into two families: the serine and the tyrosine recombinases. SSRs are seldom found in eukaryotes. A gene homologous to a tyrosine site-specific recombinase has been identified in the genome of Plasmodium falciparum. The sequence is highly conserved among five other members of Plasmodia.The predicted open reading frame encodes for a ∼57 kDa protein containing a C-terminal domain including the putative tyrosine recombinase conserved active site residues R-H-R-(H/W-Y. The N-terminus has the typical alpha-helical bundle and potentially a mixed alpha-beta domain resembling that of λ-Int. Pf-Int mRNA is expressed differentially during the P. falciparum erythrocytic life stages, peaking in the schizont stage. Recombinant Pf-Int and affinity chromatography of DNA from genomic or synthetic origin were used to identify potential DNA targets after sequencing or micro-array hybridization. Interestingly, the sequences captured also included highly variable subtelomeric genes such as var, rif, and stevor sequences. Electrophoretic mobility shift assays with DNA were carried out to verify Pf-Int/DNA binding. Finally, Pf-Int knock-out parasites were created in order to investigate the biological role of Pf-Int.Our data identify for the first time a malaria parasite gene with structural and functional features of recombinases. Pf-Int may bind to and alter DNA, either in a sequence specific or in a non-specific fashion, and may contribute to programmed or random DNA rearrangements. Pf-Int is the first molecular player identified with a potential role in genome plasticity in this pathogen. Finally, Pf-Int knock-out parasite is viable showing no detectable impact on blood stage development, which is compatible with such function.

  16. Distributed chemical computing using ChemStar: an open source java remote method invocation architecture applied to large scale molecular data from PubChem.

    Science.gov (United States)

    Karthikeyan, M; Krishnan, S; Pandey, Anil Kumar; Bender, Andreas; Tropsha, Alexander

    2008-04-01

    We present the application of a Java remote method invocation (RMI) based open source architecture to distributed chemical computing. This architecture was previously employed for distributed data harvesting of chemical information from the Internet via the Google application programming interface (API; ChemXtreme). Due to its open source character and its flexibility, the underlying server/client framework can be quickly adopted to virtually every computational task that can be parallelized. Here, we present the server/client communication framework as well as an application to distributed computing of chemical properties on a large scale (currently the size of PubChem; about 18 million compounds), using both the Marvin toolkit as well as the open source JOELib package. As an application, for this set of compounds, the agreement of log P and TPSA between the packages was compared. Outliers were found to be mostly non-druglike compounds and differences could usually be explained by differences in the underlying algorithms. ChemStar is the first open source distributed chemical computing environment built on Java RMI, which is also easily adaptable to user demands due to its "plug-in architecture". The complete source codes as well as calculated properties along with links to PubChem resources are available on the Internet via a graphical user interface at http://moltable.ncl.res.in/chemstar/.

  17. ScrubChem: Cleaning of PubChem Bioassay Data to Create Diverse and Massive Bioactivity Datasets for Use in Modeling Applications (SOT)

    Science.gov (United States)

    The PubChem Bioassay database is a non-curated public repository with bioactivity data from 64 sources, including: ChEMBL, BindingDb, DrugBank, Tox21, NIH Molecular Libraries Screening Program, and various academic, government, and industrial contributors. However, this data is d...

  18. The Another Assimilation System for WRF-Chem (AAS4WRF): a new mass-conserving emissions pre-processor for WRF-Chem regional modelling

    Science.gov (United States)

    Vara Vela, A. L.; Muñoz, A.; Lomas, A., Sr.; González, C. M.; Calderon, M. G.; Andrade, M. D. F.

    2017-12-01

    The Weather Research and Forecasting with Chemistry (WRF-Chem) community model have been widely used for the study of pollutants transport, formation of secondary pollutants, as well as for the assessment of air quality policies implementation. A key factor to improve the WRF-Chem air quality simulations over urban areas is the representation of anthropogenic emission sources. There are several tools that are available to assist users in creating their own emissions based on global emissions information (e.g. anthro_emiss, prep_chem_src); however, there is no single tool that will construct local emissions input datasets for any particular domain at this time. Because the official emissions pre-processor (emiss_v03) is designed to work with domains located over North America, this work presents the Another Assimilation System for WRF-Chem (AAS4WRF), a ncl based mass-conserving emissions pre-processor designed to create WRF-Chem ready emissions files from local inventories on a lat/lon projection. AAS4WRF is appropriate to scale emission rates from both surface and elevated sources, providing the users an alternative way to assimilate their emissions to WRF-Chem. Since it was successfully tested for the first time for the city of Lima, Peru in 2014 (managed by SENAMHI, the National Weather Service of the country), several studies on air quality modelling have applied this utility to convert their emissions to those required for WRF-Chem. Two case studies performed in the metropolitan areas of Sao Paulo and Manizales in Brazil and Colombia, respectively, are here presented in order to analyse the influence of using local or global emission inventories in the representation of regulated air pollutants such as O3 and PM2.5. Although AAS4WRF works with local emissions information at the moment, further work is being conducted to make it compatible with global/regional emissions data file format. The tool is freely available upon request to the corresponding author.

  19. Tight regulation of the intS gene of the KplE1 prophage: a new paradigm for integrase gene regulation.

    Directory of Open Access Journals (Sweden)

    Gaël Panis

    2010-10-01

    Full Text Available Temperate phages have the ability to maintain their genome in their host, a process called lysogeny. For most, passive replication of the phage genome relies on integration into the host's chromosome and becoming a prophage. Prophages remain silent in the absence of stress and replicate passively within their host genome. However, when stressful conditions occur, a prophage excises itself and resumes the viral cycle. Integration and excision of phage genomes are mediated by regulated site-specific recombination catalyzed by tyrosine and serine recombinases. In the KplE1 prophage, site-specific recombination is mediated by the IntS integrase and the TorI recombination directionality factor (RDF. We previously described a sub-family of temperate phages that is characterized by an unusual organization of the recombination module. Consequently, the attL recombination region overlaps with the integrase promoter, and the integrase and RDF genes do not share a common activated promoter upon lytic induction as in the lambda prophage. In this study, we show that the intS gene is tightly regulated by its own product as well as by the TorI RDF protein. In silico analysis revealed that overlap of the attL region with the integrase promoter is widely encountered in prophages present in prokaryotic genomes, suggesting a general occurrence of negatively autoregulated integrase genes. The prediction that these integrase genes are negatively autoregulated was biologically assessed by studying the regulation of several integrase genes from two different Escherichia coli strains. Our results suggest that the majority of tRNA-associated integrase genes in prokaryotic genomes could be autoregulated and that this might be correlated with the recombination efficiency as in KplE1. The consequences of this unprecedented regulation for excessive recombination are discussed.

  20. IntPath--an integrated pathway gene relationship database for model organisms and important pathogens.

    Science.gov (United States)

    Zhou, Hufeng; Jin, Jingjing; Zhang, Haojun; Yi, Bo; Wozniak, Michal; Wong, Limsoon

    2012-01-01

    Pathway data are important for understanding the relationship between genes, proteins and many other molecules in living organisms. Pathway gene relationships are crucial information for guidance, prediction, reference and assessment in biochemistry, computational biology, and medicine. Many well-established databases--e.g., KEGG, WikiPathways, and BioCyc--are dedicated to collecting pathway data for public access. However, the effectiveness of these databases is hindered by issues such as incompatible data formats, inconsistent molecular representations, inconsistent molecular relationship representations, inconsistent referrals to pathway names, and incomprehensive data from different databases. In this paper, we overcome these issues through extraction, normalization and integration of pathway data from several major public databases (KEGG, WikiPathways, BioCyc, etc). We build a database that not only hosts our integrated pathway gene relationship data for public access but also maintains the necessary updates in the long run. This public repository is named IntPath (Integrated Pathway gene relationship database for model organisms and important pathogens). Four organisms--S. cerevisiae, M. tuberculosis H37Rv, H. Sapiens and M. musculus--are included in this version (V2.0) of IntPath. IntPath uses the "full unification" approach to ensure no deletion and no introduced noise in this process. Therefore, IntPath contains much richer pathway-gene and pathway-gene pair relationships and much larger number of non-redundant genes and gene pairs than any of the single-source databases. The gene relationships of each gene (measured by average node degree) per pathway are significantly richer. The gene relationships in each pathway (measured by average number of gene pairs per pathway) are also considerably richer in the integrated pathways. Moderate manual curation are involved to get rid of errors and noises from source data (e.g., the gene ID errors in WikiPathways and

  1. O Trabalho do Intérprete de Libras na Escola: um estudo de caso

    OpenAIRE

    Silva,Keli Simões Xavier; Oliveira,Ivone Martins de

    2016-01-01

    Resumo: Este artigo analisa o trabalho do intérprete de Libras em uma sala de aula do sétimo ano do ensino fundamental de uma escola da Rede Municipal de Ensino de Vitória, Espírito Santo, com proposta inclusiva. A partir da discussão realizada, alguns resultados podem ser destacados: em primeiro lugar, ressalta-se que, embora o intérprete de Libras não seja o professor do aluno, faz-se necessário que ele tenha um envolvimento com o trabalho educativo em sua atuação interpretativa; seu trabal...

  2. 3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine.

    Science.gov (United States)

    McGuire, Ross; Verhoeven, Stefan; Vass, Márton; Vriend, Gerrit; de Esch, Iwan J P; Lusher, Scott J; Leurs, Rob; Ridder, Lars; Kooistra, Albert J; Ritschel, Tina; de Graaf, Chris

    2017-02-27

    3D-e-Chem-VM is an open source, freely available Virtual Machine ( http://3d-e-chem.github.io/3D-e-Chem-VM/ ) that integrates cheminformatics and bioinformatics tools for the analysis of protein-ligand interaction data. 3D-e-Chem-VM consists of software libraries, and database and workflow tools that can analyze and combine small molecule and protein structural information in a graphical programming environment. New chemical and biological data analytics tools and workflows have been developed for the efficient exploitation of structural and pharmacological protein-ligand interaction data from proteomewide databases (e.g., ChEMBLdb and PDB), as well as customized information systems focused on, e.g., G protein-coupled receptors (GPCRdb) and protein kinases (KLIFS). The integrated structural cheminformatics research infrastructure compiled in the 3D-e-Chem-VM enables the design of new approaches in virtual ligand screening (Chemdb4VS), ligand-based metabolism prediction (SyGMa), and structure-based protein binding site comparison and bioisosteric replacement for ligand design (KRIPOdb).

  3. Application de la gestion intégrale de l'innovation dans les petites et ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    'application d'un cadre de gestion intégrale de l'innovation destiné exclusivement aux PME. Les capacités de recherche et de mise en oeuvre seront améliorées au moyen d'une formation aux cycles supérieurs ou d'une autre nature.

  4. Les poules Sussex ont un intérêt pour l’agriculture biologique

    OpenAIRE

    Maurer, Veronika; Clerc, Maurice

    2010-01-01

    La Poule Sussex est avant tout intéressante pour les élevages avec vente directe. La recherche agronomique continue! Objectif = trouver des poules adaptées à une alimentation bio et autant que possible locale; engraisser les poussins mâles.

  5. Intégration d'éoliennes dans le GridLab

    OpenAIRE

    Lagger, Zacharie; Morand, Gilbert-André

    2015-01-01

    Intégration du modèle d’éolienne de l’HES-SO au Gridlab afin d’étudier l’injection d’énergie dans le réseau BT. Pilotage du modèle d’éolienne en temps réel par l’application de mesures physiques.

  6. Agenda panafricain de recherche sur l'intégration pédagogique des ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    PanAfrican research agenda on the pedagogical integration of ICTs. Studies. Status of pedagogical integration of ICT in education in selected Kenyan schools. Studies. Intégration pédagogique des TIC dans quelques établissements scolaires du Mali. Studies. How should a master's programme in educational technology ...

  7. Agenda panafricain de recherche sur l'intégration pédagogique des ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Reports. Rapport de l'atelier d'écriture scientifique sur l'intégration pédagogique des TIC en Afrique. Reports. Report of the methodological workshop for the anglophone countries - Nairobi, Kenya : Training Worskhop for the Anglophone Countries of the Panafrican Research Agenda on the Pedagogical Integration of ICTs, ...

  8. Soil Diversity and Hydration as Observed by ChemCam at Gale Crater, Mars

    Science.gov (United States)

    Meslin, P.-Y.; Gasnault, O.; Forni, O.; Schröder, S.; Cousin, A.; Berger, G.; Clegg, S. M.; Lasue, J.; Maurice, S.; Sautter, V.; Le Mouélic, S.; Wiens, R. C.; Fabre, C.; Goetz, W.; Bish, D.; Mangold, N.; Ehlmann, B.; Lanza, N.; Harri, A.-M.; Anderson, R.; Rampe, E.; McConnochie, T. H.; Pinet, P.; Blaney, D.; Léveillé, R.; Archer, D.; Barraclough, B.; Bender, S.; Blake, D.; Blank, J. G.; Bridges, N.; Clark, B. C.; DeFlores, L.; Delapp, D.; Dromart, G.; Dyar, M. D.; Fisk, M.; Gondet, B.; Grotzinger, J.; Herkenhoff, K.; Johnson, J.; Lacour, J.-L.; Langevin, Y.; Leshin, L.; Lewin, E.; Madsen, M. B.; Melikechi, N.; Mezzacappa, A.; Mischna, M. A.; Moores, J. E.; Newsom, H.; Ollila, A.; Perez, R.; Renno, N.; Sirven, J.-B.; Tokar, R.; de la Torre, M.; d'Uston, L.; Vaniman, D.; Yingst, A.; Kemppinen, Osku; Minitti, Michelle; Cremers, David; Bell, James F.; Edgar, Lauren; Farmer, Jack; Godber, Austin; Wadhwa, Meenakshi; Wellington, Danika; McEwan, Ian; Newman, Claire; Richardson, Mark; Charpentier, Antoine; Peret, Laurent; King, Penelope; Weigle, Gerald; Schmidt, Mariek; Li, Shuai; Milliken, Ralph; Robertson, Kevin; Sun, Vivian; Baker, Michael; Edwards, Christopher; Farley, Kenneth; Griffes, Jennifer; Miller, Hayden; Newcombe, Megan; Pilorget, Cedric; Rice, Melissa; Siebach, Kirsten; Stack, Katie; Stolper, Edward; Brunet, Claude; Hipkin, Victoria; Marchand, Geneviève; Sánchez, Pablo Sobrón; Favot, Laurent; Cody, George; Steele, Andrew; Flückiger, Lorenzo; Lees, David; Nefian, Ara; Martin, Mildred; Gailhanou, Marc; Westall, Frances; Israël, Guy; Agard, Christophe; Baroukh, Julien; Donny, Christophe; Gaboriaud, Alain; Guillemot, Philippe; Lafaille, Vivian; Lorigny, Eric; Paillet, Alexis; Pérez, René; Saccoccio, Muriel; Yana, Charles; Armiens-Aparicio, Carlos; Rodríguez, Javier Caride; Blázquez, Isaías Carrasco; Gómez, Felipe Gómez; Gómez-Elvira, Javier; Hettrich, Sebastian; Malvitte, Alain Lepinette; Jiménez, Mercedes Marín; Martínez-Frías, Jesús; Martín-Soler, Javier; Martín-Torres, F. Javier; Jurado, Antonio Molina; Mora-Sotomayor, Luis; Caro, Guillermo Muñoz; López, Sara Navarro; Peinado-González, Verónica; Pla-García, Jorge; Manfredi, José Antonio Rodriguez; Romeral-Planelló, Julio José; Fuentes, Sara Alejandra Sans; Martinez, Eduardo Sebastian; Redondo, Josefina Torres; Urqui-O'Callaghan, Roser; Mier, María-Paz Zorzano; Chipera, Steve; Mauchien, Patrick; Manning, Heidi; Fairén, Alberto; Hayes, Alexander; Joseph, Jonathan; Squyres, Steven; Sullivan, Robert; Thomas, Peter; Dupont, Audrey; Lundberg, Angela; DeMarines, Julia; Grinspoon, David; Reitz, Günther; Prats, Benito; Atlaskin, Evgeny; Genzer, Maria; Haukka, Harri; Kahanpää, Henrik; Kauhanen, Janne; Kemppinen, Osku; Paton, Mark; Polkko, Jouni; Schmidt, Walter; Siili, Tero; Wray, James; Wilhelm, Mary Beth; Poitrasson, Franck; Patel, Kiran; Gorevan, Stephen; Indyk, Stephen; Paulsen, Gale; Gupta, Sanjeev; Schieber, Juergen; Geffroy, Claude; Baratoux, David; Cros, Alain; Lee, Qiu-Mei; Pallier, Etienne; Parot, Yann; Toplis, Mike; Brunner, Will; Heydari, Ezat; Achilles, Cherie; Oehler, Dorothy; Sutter, Brad; Cabane, Michel; Coscia, David; Israël, Guy; Szopa, Cyril; Robert, François; Nachon, Marion; Buch, Arnaud; Stalport, Fabien; Coll, Patrice; François, Pascaline; Raulin, François; Teinturier, Samuel; Cameron, James; Dingler, Robert; Jackson, Ryan Steele; Johnstone, Stephen; Little, Cynthia; Nelson, Tony; Williams, Richard B.; Jones, Andrea; Kirkland, Laurel; Treiman, Allan; Baker, Burt; Cantor, Bruce; Caplinger, Michael; Davis, Scott; Duston, Brian; Edgett, Kenneth; Fay, Donald; Hardgrove, Craig; Harker, David; Herrera, Paul; Jensen, Elsa; Kennedy, Megan R.; Krezoski, Gillian; Krysak, Daniel; Lipkaman, Leslie; Malin, Michael; McCartney, Elaina; McNair, Sean; Nixon, Brian; Posiolova, Liliya; Ravine, Michael; Salamon, Andrew; Saper, Lee; Stoiber, Kevin; Supulver, Kimberley; Van Beek, Jason; Van Beek, Tessa; Zimdar, Robert; French, Katherine Louise; Iagnemma, Karl; Miller, Kristen; Summons, Roger; Goesmann, Fred; Hviid, Stubbe; Johnson, Micah; Lefavor, Matthew; Lyness, Eric; Breves, Elly; Fassett, Caleb; Bristow, Thomas; DesMarais, David; Edwards, Laurence; Haberle, Robert; Hoehler, Tori; Hollingsworth, Jeff; Kahre, Melinda; Keely, Leslie; McKay, Christopher; Wilhelm, Mary Beth; Bleacher, Lora; Brinckerhoff, William; Choi, David; Conrad, Pamela; Dworkin, Jason P.; Eigenbrode, Jennifer; Floyd, Melissa; Freissinet, Caroline; Garvin, James; Glavin, Daniel; Harpold, Daniel; Jones, Andrea; Mahaffy, Paul; Martin, David K.; McAdam, Amy; Pavlov, Alexander; Raaen, Eric; Smith, Michael D.; Stern, Jennifer; Tan, Florence; Trainer, Melissa; Meyer, Michael; Posner, Arik; Voytek, Mary; Anderson, Robert C.; Aubrey, Andrew; Beegle, Luther W.; Behar, Alberto; Brinza, David; Calef, Fred; Christensen, Lance; Crisp, Joy A.; Feldman, Jason; Feldman, Sabrina; Flesch, Gregory; Hurowitz, Joel; Jun, Insoo; Keymeulen, Didier; Maki, Justin; Morookian, John Michael; Parker, Timothy; Pavri, Betina; Schoppers, Marcel; Sengstacken, Aaron; Simmonds, John J.; Spanovich, Nicole; Vasavada, Ashwin R.; Webster, Christopher R.; Yen, Albert; Cucinotta, Francis; Jones, John H.; Ming, Douglas; Morris, Richard V.; Niles, Paul; Nolan, Thomas; Radziemski, Leon; Berman, Daniel; Dobrea, Eldar Noe; Williams, Rebecca M. E.; Lewis, Kevin; Cleghorn, Timothy; Huntress, Wesley; Manhès, Gérard; Hudgins, Judy; Olson, Timothy; Stewart, Noel; Sarrazin, Philippe; Grant, John; Vicenzi, Edward; Wilson, Sharon A.; Bullock, Mark; Ehresmann, Bent; Hamilton, Victoria; Hassler, Donald; Peterson, Joseph; Rafkin, Scot; Zeitlin, Cary; Fedosov, Fedor; Golovin, Dmitry; Karpushkina, Natalya; Kozyrev, Alexander; Litvak, Maxim; Malakhov, Alexey; Mitrofanov, Igor; Mokrousov, Maxim; Nikiforov, Sergey; Prokhorov, Vasily; Sanin, Anton; Tretyakov, Vladislav; Varenikov, Alexey; Vostrukhin, Andrey; Kuzmin, Ruslan; Wolff, Michael; McLennan, Scott; Botta, Oliver; Drake, Darrell; Bean, Keri; Lemmon, Mark; Schwenzer, Susanne P.; Lee, Ella Mae; Sucharski, Robert; Hernández, Miguel Ángel de Pablo; Ávalos, Juan José Blanco; Ramos, Miguel; Kim, Myung-Hee; Malespin, Charles; Plante, Ianik; Muller, Jan-Peter; Navarro-González, Rafael; Ewing, Ryan; Boynton, William; Downs, Robert; Fitzgibbon, Mike; Harshman, Karl; Morrison, Shaunna; Dietrich, William; Kortmann, Onno; Palucis, Marisa; Sumner, Dawn Y.; Williams, Amy; Lugmair, Günter; Wilson, Michael A.; Rubin, David; Jakosky, Bruce; Balic-Zunic, Tonci; Frydenvang, Jens; Jensen, Jaqueline Kløvgaard; Kinch, Kjartan; Koefoed, Asmus; Stipp, Susan Louise Svane; Boyd, Nick; Campbell, John L.; Gellert, Ralf; Perrett, Glynis; Pradler, Irina; VanBommel, Scott; Jacob, Samantha; Owen, Tobias; Rowland, Scott; Atlaskin, Evgeny; Savijärvi, Hannu; Boehm, Eckart; Böttcher, Stephan; Burmeister, Sönke; Guo, Jingnan; Köhler, Jan; García, César Martín; Mueller-Mellin, Reinhold; Wimmer-Schweingruber, Robert; Bridges, John C.; Benna, Mehdi; Franz, Heather; Bower, Hannah; Brunner, Anna; Blau, Hannah; Boucher, Thomas; Carmosino, Marco; Atreya, Sushil; Elliott, Harvey; Halleaux, Douglas; Rennó, Nilton; Wong, Michael; Pepin, Robert; Elliott, Beverley; Spray, John; Thompson, Lucy; Gordon, Suzanne; Williams, Joshua; Vasconcelos, Paulo; Bentz, Jennifer; Nealson, Kenneth; Popa, Radu; Kah, Linda C.; Moersch, Jeffrey; Tate, Christopher; Day, Mackenzie; Kocurek, Gary; Hallet, Bernard; Sletten, Ronald; Francis, Raymond; McCullough, Emily; Cloutis, Ed; ten Kate, Inge Loes; Kuzmin, Ruslan; Arvidson, Raymond; Fraeman, Abigail; Scholes, Daniel; Slavney, Susan; Stein, Thomas; Ward, Jennifer; Berger, Jeffrey

    2013-09-01

    The ChemCam instrument, which provides insight into martian soil chemistry at the submillimeter scale, identified two principal soil types along the Curiosity rover traverse: a fine-grained mafic type and a locally derived, coarse-grained felsic type. The mafic soil component is representative of widespread martian soils and is similar in composition to the martian dust. It possesses a ubiquitous hydrogen signature in ChemCam spectra, corresponding to the hydration of the amorphous phases found in the soil by the CheMin instrument. This hydration likely accounts for an important fraction of the global hydration of the surface seen by previous orbital measurements. ChemCam analyses did not reveal any significant exchange of water vapor between the regolith and the atmosphere. These observations provide constraints on the nature of the amorphous phases and their hydration.

  9. HExpoChem: a systems biology resource to explore human exposure to chemicals.

    Science.gov (United States)

    Taboureau, Olivier; Jacobsen, Ulrik Plesner; Kalhauge, Christian; Edsgärd, Daniel; Rigina, Olga; Gupta, Ramneek; Audouze, Karine

    2013-05-01

    Humans are exposed to diverse hazardous chemicals daily. Although an exposure to these chemicals is suspected to have adverse effects on human health, mechanistic insights into how they interact with the human body are still limited. Therefore, acquisition of curated data and development of computational biology approaches are needed to assess the health risks of chemical exposure. Here we present HExpoChem, a tool based on environmental chemicals and their bioactivities on human proteins with the objective of aiding the qualitative exploration of human exposure to chemicals. The chemical-protein interactions have been enriched with a quality-scored human protein-protein interaction network, a protein-protein association network and a chemical-chemical interaction network, thus allowing the study of environmental chemicals through formation of protein complexes and phenotypic outcomes enrichment. HExpoChem is available at http://www.cbs.dtu.dk/services/HExpoChem-1.0/.

  10. Handheld Chem/Biosensor Using Extreme Conformational Changes in Designed Binding Proteins to Enhance Surface Plasmon Resonance (SPR)

    Science.gov (United States)

    2016-04-01

    AFCEC-CX-TY-TR-2016-0007 HANDHELD CHEM/ BIOSENSOR USING EXTREME CONFORMATIONAL CHANGES IN DESIGNED BINDING PROTEINS TO ENHANCE SURFACE PLASMON...Include area code) 03/24/2016 Abstract 08/14/2015--03/31/2016 Handheld chem/ biosensor using extreme conformational changes in designed binding...Baltimore, Maryland on 17-21 April 2016. We propose the development of a highly sensitive handheld chem/ biosensor device using a novel class of engineered

  11. Calibrating the ChemCam LIBS for Carbonate Minerals on Mars

    Science.gov (United States)

    Wiens, Roger C.; Clegg, Samuel M.; Ollila, Ann M.; Barefield, James E.; Lanza, Nina; Newsom, Horton E.

    2009-01-01

    The ChemCam instrument suite on board the NASA Mars Science Laboratory (MSL) rover includes the first LIBS instrument for extraterrestrial applications. Here we examine carbonate minerals in a simulated martian environment using the LIDS technique in order to better understand the in situ signature of these materials on Mars. Both chemical composition and rock type are determined using multivariate analysis (MVA) techniques. Composition is confirmed using scanning electron microscopy (SEM) techniques. Our initial results suggest that ChemCam can recognize and differentiate between carbonate materials on Mars.

  12. HER-2 and INT-2 amplification estimated by quantitative PCR in paraffin-embedded ovarian cancer tissue samples.

    Science.gov (United States)

    Hruza, C; Dobianer, K; Beck, A; Czerwenka, K; Hanak, H; Klein, M; Leodolter, S; Medl, M; Müllauer-Ertl, S; Preiser, J

    1993-01-01

    Competitive polymerase chain reaction (PCR) systems were developed for rapid and quantitative estimation of HER-2 (c-erbB-2) and INT-2 oncogene amplification in paraffin-embedded ovarian cancer tissue samples. The beta-globin gene was used as reference and DNA from paraffin-embedded placenta tissue as single copy control. Reliability of the PCR method could be demonstrated by comparing dot blot data with PCR data of identical tumour samples. The PCR method was used to determine HER-2 and INT-2 copy numbers in 196 ovarian cancer samples. HER-2 and INT-2 were found to be amplified in 40 and 19%, respectively. In 8% HER-2 copy numbers were greater than five, but no high INT-2 copies were noted. Kaplan-Meier estimates did not reveal significant association with overall survival. Indirect correlation between HER-2 and INT-2 amplification was observed. The present PCR system is a valuable method for prospective and retrospective studies.

  13. Non Covalent Interactions and Internal Dynamics in Adducts of Freons

    Science.gov (United States)

    Caminati, Walther; Gou, Qian; Evangelisti, Luca; Feng, Gang; Spada, Lorenzo; Vallejo-López, Montserrat; Lesarri, Alberto; Cocinero, Emilio J.

    2014-06-01

    The complexation of chlorofluorocarbons (CFCs) with atmospheric water and pollutants of the atmosphere affects their reactivity and it seems to accelerate, for example, the decomposition rate of freons in the atmosphere [1]. For this reason we characterized shapes, stabilities, nature of the non-covalent interactions, structures and internal dynamics of a number of complexes of CFCs with water and of their dimers or oligomers by rotational spectroscopy. It has been found that hydrogenated CFCs form adducts with other molecules through weak hydrogen bonds (WHBs). Their C-H groups can act as proton donors, enhanced by the electron withdrawing of the halogen atoms, interacting with the electron rich regions of the partner molecules [2]. Also in adducts or oligomers of hydrogenated CFCs the monomer units are held together by nets of WHBs [3]. When CFCs are perhalogenated, the positive electrostatic region ("σ-hole") can interact electrostatically with negative sites of another, or of the same molecular entity, giving rise, according to IUPAC, to the so called halogen bond (HaB). However, it has been observed that when the perhalogenated CFCs has a Π electron system, a lone pair•••Π interaction (Bürgi-Dunitz) is favoured [4]. We describe here the HaBs that CF4 and CF3Cl form with a variety of partner molecules such as water, ammonia, dimethyl ether, etc. Important spectroscopic features outline strong dynamics effects taking place in this kind of complex. References [1] V. Vaida, H. G. Kjaergaard, K. J. Feierabend, Int. Rev. Phys. Chem. 22 (2003) 203. [2] See, for example: W. Caminati, S. Melandri, A. Maris, P. Ottaviani, Angew. Chem. Int. Ed. 45 (2006) 2438. [3] G. Feng, L. Evangelisti, I. Cacelli, L. Carbonaro, G. Prampolini, W. Caminati, Chem. Commun. 50 (2014) 171. [4] Q. Gou, G. Feng, L. Evangelisti, W. Caminati, Angew. Chem. Int. Ed. 52 (2013) 52 11888.

  14. The Chem-E-Car as a Vehicle for Service Learning through K-12 Outreach

    Science.gov (United States)

    Chirdon, William

    2017-01-01

    This article presents the results of combining the American Institute of Chemical Engineers' (AIChE) Chem-E-Car competition activities with engineering outreach to K-12 students in a service-learning course. Survey results are presented to show how the program develops technical skills as well as leadership, teamwork, and communication skills in…

  15. ChemSession'08 - 5. Warsaw Seminar of the PhD Students in Chemistry - Abstracts

    International Nuclear Information System (INIS)

    Madura, I.

    2008-01-01

    Book of Abstracts consists of short descriptions of presentations: 5 lectures and 127 posters presented during ChemSession'08 - 5 th Warsaw Seminar of the PhD Students in Chemistry. Several posters were devoted to the radiochemistry, radiochemical analysis, radiation chemistry and radiobiology. Some posters on the material science dealing with materials important to nuclear sciences can be also found

  16. ChemSession'09 - 6. Warsaw Seminar of the PhD Students in Chemistry - Abstracts

    International Nuclear Information System (INIS)

    2009-01-01

    Book of Abstracts contains short descriptions of presentations 3 lectures and 105 posters presented during ChemSession'09 - 6 th Warsaw Seminar of the PhD Students in Chemistry. Several posters were devoted to the radiochemistry, radiochemical analysis, radiation chemistry and radiobiology. Some posters on the material science dealing with materials important to nuclear sciences can be also found

  17. Guide for Teaching Chemistry-Physics Combined 1-2, 3-4 (PSSC - CHEMS).

    Science.gov (United States)

    Millstone, H. George

    This guide is written for a combined physics-chemistry course taught over a two-year period. The subject matter contains the major ideas in Chemical Education Materials Study (CHEMS) Chemistry and Physical Science Study Committee (PSSC) Physics. The guide includes discussion of text references, laboratory experiments, films, testing and evaluation…

  18. Chapter-10.ppt | Chemistry-352 | harvey | www.chem.wwu.edu ...

    Indian Academy of Sciences (India)

    Home; initiat; sci ed; resources; chemistry; www.chem.wwu.edu; harvey; Chemistry-352; Chapter-10.ppt. 404! error. The page your are looking for can not be found! Please check the link or use the navigation bar at the top. YouTube; Twitter; Facebook; Blog. Academy News. IAS Logo. Theory Of Evolution. Posted on 23 ...

  19. Web search and data mining of natural products and their bioactivities in PubChem.

    Science.gov (United States)

    Ming, Hao; Tiejun, Cheng; Yanli, Wang; Stephen, Bryant H

    2013-10-01

    Natural products, as major resources for drug discovery historically, are gaining more attentions recently due to the advancement in genomic sequencing and other technologies, which makes them attractive and amenable to drug candidate screening. Collecting and mining the bioactivity information of natural products are extremely important for accelerating drug development process by reducing cost. Lately, a number of publicly accessible databases have been established to facilitate the access to the chemical biology data for small molecules including natural products. Thus, it is imperative for scientists in related fields to exploit these resources in order to expedite their researches on natural products as drug leads/candidates for disease treatment. PubChem, as a public database, contains large amounts of natural products associated with bioactivity data. In this review, we introduce the information system provided at PubChem, and systematically describe the applications for a set of PubChem web services for rapid data retrieval, analysis, and downloading of natural products. We hope this work can serve as a starting point for the researchers to perform data mining on natural products using PubChem.

  20. The ChemScreen project to design a pragmatic alternative approachto predict reproductive toxicity of chemicals

    NARCIS (Netherlands)

    Van der Burg, B.; Wedebye, E.B.; Dietrich, D.R.; Jaworska, J.; Mangelsdorf, I.; Paune, E.; Schwarz, M.; Piersma, A.H.; Kroese, E.D.

    2015-01-01

    There is a great need for rapid testing strategies for reproductive toxicity testing, avoiding animal use.The EU Framework program 7 project ChemScreen aimed to fill this gap in a pragmatic manner prefer-ably using validated existing tools and place them in an innovative alternative testing

  1. WebChem Viewer: a tool for the easy dissemination of chemical and structural data sets.

    Science.gov (United States)

    Durrant, Jacob D; Amaro, Rommie E

    2014-05-23

    Sharing sets of chemical data (e.g., chemical properties, docking scores, etc.) among collaborators with diverse skill sets is a common task in computer-aided drug design and medicinal chemistry. The ability to associate this data with images of the relevant molecular structures greatly facilitates scientific communication. There is a need for a simple, free, open-source program that can automatically export aggregated reports of entire chemical data sets to files viewable on any computer, regardless of the operating system and without requiring the installation of additional software. We here present a program called WebChem Viewer that automatically generates these types of highly portable reports. Furthermore, in designing WebChem Viewer we have also created a useful online web application for remotely generating molecular structures from SMILES strings. We encourage the direct use of this online application as well as its incorporation into other software packages. With these features, WebChem Viewer enables interdisciplinary collaborations that require the sharing and visualization of small molecule structures and associated sets of heterogeneous chemical data. The program is released under the FreeBSD license and can be downloaded from http://nbcr.ucsd.edu/WebChemViewer. The associated web application (called "Smiley2png 1.0") can be accessed through freely available web services provided by the National Biomedical Computation Resource at http://nbcr.ucsd.edu.

  2. ChemNet: A Transferable and Generalizable Deep Neural Network for Small-Molecule Property Prediction

    Energy Technology Data Exchange (ETDEWEB)

    Goh, Garrett B.; Siegel, Charles M.; Vishnu, Abhinav; Hodas, Nathan O.

    2017-12-08

    With access to large datasets, deep neural networks through representation learning have been able to identify patterns from raw data, achieving human-level accuracy in image and speech recognition tasks. However, in chemistry, availability of large standardized and labelled datasets is scarce, and with a multitude of chemical properties of interest, chemical data is inherently small and fragmented. In this work, we explore transfer learning techniques in conjunction with the existing Chemception CNN model, to create a transferable and generalizable deep neural network for small-molecule property prediction. Our latest model, ChemNet learns in a semi-supervised manner from inexpensive labels computed from the ChEMBL database. When fine-tuned to the Tox21, HIV and FreeSolv dataset, which are 3 separate chemical tasks that ChemNet was not originally trained on, we demonstrate that ChemNet exceeds the performance of existing Chemception models, contemporary MLP models that trains on molecular fingerprints, and it matches the performance of the ConvGraph algorithm, the current state-of-the-art. Furthermore, as ChemNet has been pre-trained on a large diverse chemical database, it can be used as a universal “plug-and-play” deep neural network, which accelerates the deployment of deep neural networks for the prediction of novel small-molecule chemical properties.

  3. BioInt: an integrative biological object-oriented application framework and interpreter.

    Science.gov (United States)

    Desai, Sanket; Burra, Prasad

    2015-01-01

    BioInt, a biological programming application framework and interpreter, is an attempt to equip the researchers with seamless integration, efficient extraction and effortless analysis of the data from various biological databases and algorithms. Based on the type of biological data, algorithms and related functionalities, a biology-specific framework was developed which has nine modules. The modules are a compilation of numerous reusable BioADTs. This software ecosystem containing more than 450 biological objects underneath the interpreter makes it flexible, integrative and comprehensive. Similar to Python, BioInt eliminates the compilation and linking steps cutting the time significantly. The researcher can write the scripts using available BioADTs (following C++ syntax) and execute them interactively or use as a command line application. It has features that enable automation, extension of the framework with new/external BioADTs/libraries and deployment of complex work flows.

  4. Data mining a small molecule drug screening representative subset from NIH PubChem.

    Science.gov (United States)

    Xie, Xiang-Qun; Chen, Jian-Zhong

    2008-03-01

    PubChem is a scientific showcase of the NIH Roadmap Initiatives. It is a compound repository created to facilitate information exchange and data sharing among the NIH Roadmap-funded Molecular Library Screening Center Network (MLSCN) and the scientific community. However, PubChem has more than 10 million records of compound information. It will be challenging to conduct a drug screening of the whole database of millions of compounds. Thus, the purpose of the present study was to develop a data mining cheminformatics approach in order to construct a representative and structure-diverse sublibrary from the large PubChem database. In this study, a new chemical diverse representative subset, rePubChem, was selected by whole-molecule chemistry-space matrix calculation using the cell-based partition algorithm. The representative subset was generated and was then subjected to evaluations by compound property analyses based on 1D and 2D molecular descriptors. The new subset was also examined and assessed for self-similarity analysis based on 2D molecular fingerprints in comparing with the source compound library. The new subset has a much smaller library size (540K compounds) with minimum similarity and redundancy without loss of the structural diversity and basic molecular properties of its parent library (5.3 million compounds). The new representative subset library generated could be a valuable structure-diverse compound resource for in silico virtual screening and in vitro HTS drug screening. In addition, the established subset generation method of using the combined cell-based chemistry-space partition metrics with pairwised 2D fingerprint-based similarity search approaches will also be important to a broad scientific community interested in acquiring structurally diverse compounds for efficient drug screening, building representative virtual combinatorial chemistry libraries for syntheses, and data mining large compound databases like the PubChem library in general.

  5. Transport Simulations of Carbon Monoxide and Aerosols from Boreal Wildfires during ARCTAS using WRF-Chem

    Science.gov (United States)

    Sessions, W.; Fuelberg, H. E.; Winker, D. M.; Chu, A. D.; Kahn, R. A.

    2009-12-01

    The Weather Research and Forecasting Model (WRF) was developed by the National Center for Atmospheric Research as the next generation of mesoscale meteorology model. The inclusion of a chemistry module (WRF-Chem) allows transport simulations of chemical and aerosol species such as those observed during NASA’s Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS) during 2008. The ARCTAS summer deployment phase during June and July coincided with large boreal wildfires in Saskatchewan and Eastern Russia. We identified fires using the GOES Wildfire Automated Biomass Burning Algorithm (WF_ABBA) and thermal hotspot detections from MODIS sensors onboard the Aqua and Terra satellites. The fires on both continents produced plumes large enough to affect the atmospheric chemical composition of downwind population centers as well as the Arctic. Atmospheric steering currents vary greatly with altitude, making plume injection height one of the most important aspects of accurately modeling the transport of burning emissions. WRF-Chem integrates a one-dimensional plume model at grid cells containing fires to explicitly resolve the upper and lower limits of injection height. The early July fires provide multiple cases to satellite remotely sense the horizontal and vertical evolution of carbon monoxide (AIRS/MISR) and aerosols (CALIPSO) downwind of the fires. Lidar and in situ measurements from the NASA DC-8 and B-200 aircraft permit further validation of results from WRF-Chem. Using these various data sources, this paper will evaluate the ability of WRF-Chem to properly model the biomass injection heights and the downwind transport of fire plumes. Model-derived plume characteristics also will be compared with those observed by the satellites and in situ data. Finally, forecast sensitivities to varying WRF-Chem grid resolutions and plume rise mechanics will be presented.

  6. ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation.

    Science.gov (United States)

    Dong, Jie; Cao, Dong-Sheng; Miao, Hong-Yu; Liu, Shao; Deng, Bai-Chuan; Yun, Yong-Huan; Wang, Ning-Ning; Lu, Ai-Ping; Zeng, Wen-Bin; Chen, Alex F

    2015-01-01

    Molecular descriptors and fingerprints have been routinely used in QSAR/SAR analysis, virtual drug screening, compound search/ranking, drug ADME/T prediction and other drug discovery processes. Since the calculation of such quantitative representations of molecules may require substantial computational skills and efforts, several tools have been previously developed to make an attempt to ease the process. However, there are still several hurdles for users to overcome to fully harness the power of these tools. First, most of the tools are distributed as standalone software or packages that require necessary configuration or programming efforts of users. Second, many of the tools can only calculate a subset of molecular descriptors, and the results from multiple tools need to be manually merged to generate a comprehensive set of descriptors. Third, some packages only provide application programming interfaces and are implemented in different computer languages, which pose additional challenges to the integration of these tools. A freely available web-based platform, named ChemDes, is developed in this study. It integrates multiple state-of-the-art packages (i.e., Pybel, CDK, RDKit, BlueDesc, Chemopy, PaDEL and jCompoundMapper) for computing molecular descriptors and fingerprints. ChemDes not only provides friendly web interfaces to relieve users from burdensome programming work, but also offers three useful and convenient auxiliary tools for format converting, MOPAC optimization and fingerprint similarity calculation. Currently, ChemDes has the capability of computing 3679 molecular descriptors and 59 types of molecular fingerprints. ChemDes provides users an integrated and friendly tool to calculate various molecular descriptors and fingerprints. It is freely available at http://www.scbdd.com/chemdes. The source code of the project is also available as a supplementary file. Graphical abstract:An overview of ChemDes. A platform for computing various molecular

  7. L'intégration des plantes médicinales en Inde | CRDI - Centre de ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    3 févr. 2011 ... Un nouveau programme lancé par le gouvernement de l'Inde pour intégrer les plantes médicinales aux pratiques médicales traditionnelles et aux moyens ... les habitants des zones forestières et des alentours participent à la prise de décisions sur les modes de gestion des plantes médicinales sauvages.

  8. Lutte intégrée contre les maladies humaines et animales pour les ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Lutte intégrée contre les maladies humaines et animales pour les bergers contraints à la sédentarisation en Tanzanie. Dans les terres arides de l'Afrique orientale et australe, les bergers se heurtent à la détérioration de leur environnement en raison de la croissance démographique, des changements climatiques et des ...

  9. Appel de manifestation d'intérêt d'experts des domaines de l ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    30 juin 2017 ... ... enquêtes nationales et l'identification),; la numérisation (y compris la conception de systèmes de TI, et l'intégration et l'interopérabilité des systèmes),; les communications, la mobilisation sociale et les changements sociaux et comportementaux (y compris la recherche socioculturelle et anthropologique), ...

  10. Le défi de l'intégration : Pour des politiques convergentes | CRDI ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    On considère l'intégration des politiques environnementales, sociales et économiques comme la pierre angulaire du développement durable et équitable. Des publications de plus en plus nombreuses mettent en évidence les liens étroits qui unissent deux des problèmes mondiaux actuels les plus sérieux: la pauvreté, qui ...

  11. L'intégration des plantes médicinales en Inde | IDRC - International ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    3 févr. 2011 ... Un nouveau programme lancé par le gouvernement de l'Inde pour intégrer les plantes médicinales aux pratiques médicales traditionnelles et aux moyens de subsistance habituels pourrait être une source de revenus pour les villageois qui en font la cueillette et rendre leur utilisation plus sécuritaire.

  12. Intéresser les jeunes à la chose publique | CRDI - Centre de ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    22 oct. 2010 ... Les gouvernements ont tout intérêt à faire appel à la solidarité naturelle des jeunes en les consultant et en les amenant à participer aux processus de prise ... Dans un pays comme dans l'autre, cependant, les jeunes votent peu, et ce, en dépit du vote obligatoire au Brésil (au risque d'être mis à l'amende) et ...

  13. Suite de Intérpretes de Modelos de Computación

    OpenAIRE

    García González, Alberto

    2016-01-01

    JIM es un intérprete de los modelos de computación L, Loop y While. Cuenta con una versión de consola y otra de escritorio con editor integrado. Es muy rápido en su ejecución, permite realizar llamadas a macros recursivas y cuenta con un mecanismo de expansión de macros potente y veloz. Además Soporta macros definidas por el usuario.

  14. IntFOLD: an integrated server for modelling protein structures and functions from amino acid sequences.

    Science.gov (United States)

    McGuffin, Liam J; Atkins, Jennifer D; Salehe, Bajuna R; Shuid, Ahmad N; Roche, Daniel B

    2015-07-01

    IntFOLD is an independent web server that integrates our leading methods for structure and function prediction. The server provides a simple unified interface that aims to make complex protein modelling data more accessible to life scientists. The server web interface is designed to be intuitive and integrates a complex set of quantitative data, so that 3D modelling results can be viewed on a single page and interpreted by non-expert modellers at a glance. The only required input to the server is an amino acid sequence for the target protein. Here we describe major performance and user interface updates to the server, which comprises an integrated pipeline of methods for: tertiary structure prediction, global and local 3D model quality assessment, disorder prediction, structural domain prediction, function prediction and modelling of protein-ligand interactions. The server has been independently validated during numerous CASP (Critical Assessment of Techniques for Protein Structure Prediction) experiments, as well as being continuously evaluated by the CAMEO (Continuous Automated Model Evaluation) project. The IntFOLD server is available at: http://www.reading.ac.uk/bioinf/IntFOLD/. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

  15. ConfChem Conference on Select 2016 BCCE Presentations: Radical Awakenings--A New Teaching Paradigm Using Social Media

    Science.gov (United States)

    Sorensen-Unruh, Clarissa

    2017-01-01

    This Communication summarizes one of the invited papers to the Select 2016 BCCE Presentations ACS CHED Committee on Computers in Chemical Education online ConfChem held from October 30 to November 22, 2016. The ConfChem paper (included within Supporting Information) focuses on the results of one instructor's incorporation of social media into her…

  16. ChemInform Abstract: The Palladium-Catalyzed Aerobic Kinetic Resolution of Secondary Alcohols: Reaction Development, Scope, and Applications.

    KAUST Repository

    Ebner, David C.

    2010-03-30

    ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.

  17. Int6/eIF3e Is Essential for Proliferation and Survival of Human Glioblastoma Cells

    Directory of Open Access Journals (Sweden)

    Julie Sesen

    2014-01-01

    Full Text Available Glioblastomas (GBM are very aggressive and malignant brain tumors, with frequent relapses despite an appropriate treatment combining surgery, chemotherapy and radiotherapy. In GBM, hypoxia is a characteristic feature and activation of Hypoxia Inducible Factors (HIF-1α and HIF-2α has been associated with resistance to anti-cancer therapeutics. Int6, also named eIF3e, is the “e” subunit of the translation initiation factor eIF3, and was identified as novel regulator of HIF-2α. Eukaryotic initiation factors (eIFs are key factors regulating total protein synthesis, which controls cell growth, size and proliferation. The functional significance of Int6 and the effect of Int6/EIF3E gene silencing on human brain GBM has not yet been described and its role on the HIFs is unknown in glioma cells. In the present study, we show that Int6/eIF3e suppression affects cell proliferation, cell cycle and apoptosis of various GBM cells. We highlight that Int6 inhibition induces a diminution of proliferation through cell cycle arrest and increased apoptosis. Surprisingly, these phenotypes are independent of global cell translation inhibition and are accompanied by decreased HIF expression when Int6 is silenced. In conclusion, we demonstrate here that Int6/eIF3e is essential for proliferation and survival of GBM cells, presumably through modulation of the HIFs.

  18. The Drosophila orthologue of the INT6 onco-protein regulates mitotic microtubule growth and kinetochore structure.

    Directory of Open Access Journals (Sweden)

    Fioranna Renda

    2017-05-01

    Full Text Available INT6/eIF3e is a highly conserved component of the translation initiation complex that interacts with both the 26S proteasome and the COP9 signalosome, two complexes implicated in ubiquitin-mediated protein degradation. The INT6 gene was originally identified as the insertion site of the mouse mammary tumor virus (MMTV, and later shown to be involved in human tumorigenesis. Here we show that depletion of the Drosophila orthologue of INT6 (Int6 results in short mitotic spindles and deformed centromeres and kinetochores with low intra-kinetochore distance. Poleward flux of microtubule subunits during metaphase is reduced, although fluorescence recovery after photobleaching (FRAP demonstrates that microtubules remain dynamic both near the kinetochores and at spindle poles. Mitotic progression is delayed during metaphase due to the activity of the spindle assembly checkpoint (SAC. Interestingly, a deubiquitinated form of the kinesin Klp67A (a putative orthologue of human Kif18A accumulates near the kinetochores in Int6-depleted cells. Consistent with this finding, Klp67A overexpression mimics the Int6 RNAi phenotype. Furthermore, simultaneous depletion of Int6 and Klp67A results in a phenotype identical to RNAi of just Klp67A, which indicates that Klp67A deficiency is epistatic over Int6 deficiency. We propose that Int6-mediated ubiquitination is required to control the activity of Klp67A. In the absence of this control, excess of Klp67A at the kinetochore suppresses microtubule plus-end polymerization, which in turn results in reduced microtubule flux, spindle shortening, and centromere/kinetochore deformation.

  19. Transcriptional regulation of an evolutionary conserved intergenic region of CDT2-INTS7.

    Directory of Open Access Journals (Sweden)

    Hiroki Nakagawa

    2008-01-01

    Full Text Available In the mammalian genome, a substantial number of gene pairs (approximately 10% are arranged head-to-head on opposite strands within 1,000 base pairs, and separated by a bidirectional promoter(s that generally drives the co-expression of both genes and results in functional coupling. The significance of unique genomic configuration remains elusive.Here we report on the identification of an intergenic region of non-homologous genes, CDT2, a regulator of DNA replication, and an integrator complex subunit 7 (INTS7, an interactor of the largest subunit of RNA polymerase II. The CDT2-INTS7 intergenic region is 246 and 245 base pairs long in human and mouse respectively and is evolutionary well-conserved among several mammalian species. By measuring the luciferase activity in A549 cells, the intergenic human sequence was shown to be able to drive the reporter gene expression in either direction and notably, among transcription factors E2F, E2F1 approximately E2F4, but not E2F5 and E2F6, this sequence clearly up-regulated the reporter gene expression exclusively in the direction of the CDT2 gene. In contrast, B-Myb, c-Myb, and p53 down-regulated the reporter gene expression in the transcriptional direction of the INTS7 gene. Overexpression of E2F1 by adenoviral-mediated gene transfer resulted in an increased CDT2, but not INTS7, mRNA level. Real-time polymerase transcription (RT-PCR analyses of the expression pattern for CDT2 and INTS7 mRNA in human adult and fetal tissues and cell lines revealed that transcription of these two genes are asymmetrically regulated. Moreover, the abundance of mRNA between mouse and rat tissues was similar, but these patterns were quite different from the results obtained from human tissues.These findings add a unique example and help to understand the mechanistic insights into the regulation of gene expression through an evolutionary conserved intergenic region of the mammalian genome.

  20. Retraction notice to: Artificial intelligence in pharmaceutical product formulation: Neural computing [Chem. Ind. Chem. Eng. Q. 15(4 (2009 227-236

    Directory of Open Access Journals (Sweden)

    Ibrić Svetlana

    2011-01-01

    Full Text Available This article has been retracted at the request of the authors. The retraction has been made because the authors admitted that they took the text and rawings from the review article written by R. Rowe and E. Colbourn, Future Medicinal Chemistry 1(4 (2009 713-726, without their permission and even did not include this article in the list of references. One of the conditions of submission of a paper for publication are that authors confirm that their work is entirely originally written, someone else’s data and/or text are appropriately cited or quoted and permission has been obtained for use of copyrighted material from other sources. Therefore, the retracted article represents a severe improperly usage of the scientific publishing system. Apologies are offered to readers of the Chem. Ind. Chem. Eng. Q. that this abuse was not detected during the submission process.

    Link to the retracted article 10.2298/CICEQ0904227I

  1. Sulfur Geochemical Analysis and Interpretation with ChemCam on the Curiosity Rover

    Science.gov (United States)

    Clegg, S. M.; Anderson, R. B.; Frydenvang, J.; Forni, O.; Newsom, H. E.; Blaney, D. L.; Maurice, S.; Wiens, R. C.

    2017-12-01

    The Curiosity rover has encountered many forms of sulfur including calcium sulfate veins [1], hydrated Mg sulfates, and Fe sulfates along the traverse through Gale crater. A new SO3 calibration model for the remote Laser-Induced Breakdown Spectroscopy (LIBS) technique used by the ChemCam instrument enables improved quantitative analysis of SO3, which has not been previously reported by ChemCam on a routine or quantitative basis. In this paper, the details of this new LIBS calibration model will be described and applied to many disparate Mars targets. Among them, Mavor contains a calcium sulfate vein surrounded by bedrock. In contrast, Jake M. is a float rock, Wernecke is a bedrock, Cumberland and Windjana are drill targets. In 2015 the ChemCam instrument team completed a re-calibration of major elements based on a significantly expanded set of >500 geochemical standards using the ChemCam testbed at Los Alamos National Laboratory [2]. In addition to these standards, the SO3 compositional range was recently extended with a series of doped samples containing various mixtures of Ca- and Mg-sulfate with basalt BHVO2. Spectra from these standards were processed per [4]. Calibration and Mars spectra were converted to peak-area-summed LIBS spectra that enables the SO3 calibration. These peak-area spectra were used to generate three overlapping partial least squares (PLS1) calibration sub-models as described by Anderson et al. [3, 5]. ChemCam analysis of Mavor involved a 3x3 raster in which locations 5 and 6 primarily probed Ca-sulfate material. The new ChemCam SO3 compositions for Mavor 5 and Mavor 6 are 48.6±1.2 and 50.3±1.2 wt% SO3, respectively. The LIBS spectra also recorded the presence of other elements that are likely responsible for the departure from pure Ca-sulfate chemistry. On the low-abundance side, the remaining 7 Mavor locations, Jake M., Cumberland, Windjana, and Wernecke all contain much lower SO3, between 1.4±0.5 wt% and 2.3±0.3 wt% SO3. [1] Nachon et

  2. Mw Spectroscopy Coupled with Ultrafast UV Laser Vaporization: {RIBOSE} Found in the Gas Phase

    Science.gov (United States)

    Cocinero, Emilio J.; Ecija, Patricia; Basterretxea, Francisco J.; Fernandez, Jose A.; Castano, Fernando; Lesarri, Alberto; Grabow, Jens-Uwe

    2012-06-01

    Sugars are aldoses or ketoses with multiple hydroxy groups which have been elusive to spectroscopic studies. Here we report a rotational study of the aldopentose ribose. According to any standard textbook aldopentoses can exhibit either linear forms, cyclic five-membered (furanose) structures or six-membered (pyranose) rings, occurring either as α- or β- anomers depending on the orientation of the hydroxy group at C-1 (anomeric carbon). β-Furanose is predominant in ribonucleosides, RNA, ATP and other biochemically relevant derivatives, but is β-furanose the native form also of free ribose? Recent condensed-phase X-ray and older NMR studies delivered conflicting results. In order to solve this question we conducted a microwave study on D-ribose that, owing to ultrafast UV laser vaporization, has become the first C-5 sugar observed with rotational resolution. The spectrum revealed six conformations of free ribose, preferentially adopting β-pyranose chairs as well as higher-energy α-pyranose forms. The method also allowed for unambiguous distinction between different orientations of the hydroxy groups, which stabilize the structures by cooperative hydrogen-bond networks. No evidence was observed of the α-/β-furanoses or linear forms found in the biochemical derivatives. i) D. Šišak, L. B. McCusker, G. Zandomeneghi, B. H. Meier, D. Bläser, R. Boese, W. B. Schweizer, R. Gylmour and J. D. Dunitz Angew. Chem. Int. Ed. 49, 4503, 2010. ii) W. Saenger Angew. Chem. Int. Ed. 49, 6487, 2010. i) M. Rudrum, and D. F. Shaw, J. Chem. Soc. 52, 1965. ii) R. U. Lemieux and J. D. Stevens Can. J. Chem. 44, 249, 1966. iii) E. Breitmaier and U. Hollstein Org. Magn. Reson. 8, 573, 1976. E. J. Cocinero, A. Lesarri, P. Écija, F. J. Basterretxea, J. U. Grabow, J. A. Fernández and F. Castaño Angew. Chem. Int. Ed. in press: DOI: 10.1002/anie.201107973, 2012.

  3. Modelling of uranyl nitrate and nitric acid extraction in diluted TBP using Chem-Unifac

    Energy Technology Data Exchange (ETDEWEB)

    Hanna, M.; Rat, B. [CEA/VALRHO - site de Marcoule, Dept. de Recherche en Retraitement et en Vitrification, DRRV, 30 - Marcoule (France)

    2000-07-01

    Chem-UNIFAC model is applied to TBP/dodecane/water/UO{sub 2}(NO{sub 3}){sub 2} and TBP/dodecane/water/HNO{sub 3} systems, following our previous studies on TBP/diluent (alkane, HCCl{sub 3}, CCl{sub 4}) and TBP/diluent/water/salting out agent (same diluents) systems. New Chem-UNIFAC parameters for TBP/water pair are calculated and an unique set of parameters is proposed to describe the TBP/dodecane/water/UO{sub 2}(NO{sub 3}){sub 2} system, for a wide range of TBP/diluent volume proportions (10%, 30%, 50%, 100%) and a wide range of uranyl nitrate aqueous concentration. Nitric acid and water extraction in TBP/dodecane/water/HNO{sub 3} is also calculated and an improvement is found in the description of the corresponding isotherms. (authors)

  4. Managing the computational chemistry big data problem: the ioChem-BD platform.

    Science.gov (United States)

    Álvarez-Moreno, M; de Graaf, C; López, N; Maseras, F; Poblet, J M; Bo, C

    2015-01-26

    We present the ioChem-BD platform ( www.iochem-bd.org ) as a multiheaded tool aimed to manage large volumes of quantum chemistry results from a diverse group of already common simulation packages. The platform has an extensible structure. The key modules managing the main tasks are to (i) upload of output files from common computational chemistry packages, (ii) extract meaningful data from the results, and (iii) generate output summaries in user-friendly formats. A heavy use of the Chemical Mark-up Language (CML) is made in the intermediate files used by ioChem-BD. From them and using XSL techniques, we manipulate and transform such chemical data sets to fulfill researchers' needs in the form of HTML5 reports, supporting information, and other research media.

  5. Characterising Brazilian biomass burning emissions using WRF-Chem with MOSAIC sectional aerosol

    Directory of Open Access Journals (Sweden)

    S. Archer-Nicholls

    2015-03-01

    Full Text Available The South American Biomass Burning Analysis (SAMBBA field campaign took detailed in situ flight measurements of aerosol during the 2012 dry season to characterise biomass burning aerosol and improve understanding of its impacts on weather and climate. Developments have been made to the Weather Research and Forecast model with chemistry (WRF-Chem model to improve the representation of biomass burning aerosol in the region, by coupling a sectional aerosol scheme to the plume-rise parameterisation. Brazilian Biomass Burning Emissions Model (3BEM fire emissions are used, prepared using PREP-CHEM-SRC, and mapped to CBM-Z and MOSAIC species. Model results have been evaluated against remote sensing products, AERONET sites, and four case studies of flight measurements from the SAMBBA campaign. WRF-Chem predicted layers of elevated aerosol loadings (5–20 μg sm−3 of particulate organic matter at high altitude (6–8 km over tropical forest regions, while flight measurements showed a sharp decrease above 2–4 km altitude. This difference was attributed to the plume-rise parameterisation overestimating injection height. The 3BEM emissions product was modified using estimates of active fire size and burned area for the 2012 fire season, which reduced the fire size. The enhancement factor for fire emissions was increased from 1.3 to 5 to retain reasonable aerosol optical depths (AODs. The smaller fire size lowered the injection height of the emissions, but WRF-Chem still showed elevated aerosol loadings between 4–5 km altitude. Over eastern cerrado (savannah-like regions, both modelled and measured aerosol loadings decreased above approximately 4 km altitude. Compared with MODIS satellite data and AERONET sites, WRF-Chem represented AOD magnitude well (between 0.3–1.5 over western tropical forest fire regions in the first half of the campaign, but tended to over-predict them in the second half, when precipitation was more significant. Over eastern

  6. Characterising Brazilian biomass burning emissions using WRF-Chem with MOSAIC sectional aerosol

    Science.gov (United States)

    Archer-Nicholls, S.; Lowe, D.; Darbyshire, E.; Morgan, W. T.; Bela, M. M.; Pereira, G.; Trembath, J.; Kaiser, J. W.; Longo, K. M.; Freitas, S. R.; Coe, H.; McFiggans, G.

    2015-03-01

    The South American Biomass Burning Analysis (SAMBBA) field campaign took detailed in situ flight measurements of aerosol during the 2012 dry season to characterise biomass burning aerosol and improve understanding of its impacts on weather and climate. Developments have been made to the Weather Research and Forecast model with chemistry (WRF-Chem) model to improve the representation of biomass burning aerosol in the region, by coupling a sectional aerosol scheme to the plume-rise parameterisation. Brazilian Biomass Burning Emissions Model (3BEM) fire emissions are used, prepared using PREP-CHEM-SRC, and mapped to CBM-Z and MOSAIC species. Model results have been evaluated against remote sensing products, AERONET sites, and four case studies of flight measurements from the SAMBBA campaign. WRF-Chem predicted layers of elevated aerosol loadings (5-20 μg sm-3) of particulate organic matter at high altitude (6-8 km) over tropical forest regions, while flight measurements showed a sharp decrease above 2-4 km altitude. This difference was attributed to the plume-rise parameterisation overestimating injection height. The 3BEM emissions product was modified using estimates of active fire size and burned area for the 2012 fire season, which reduced the fire size. The enhancement factor for fire emissions was increased from 1.3 to 5 to retain reasonable aerosol optical depths (AODs). The smaller fire size lowered the injection height of the emissions, but WRF-Chem still showed elevated aerosol loadings between 4-5 km altitude. Over eastern cerrado (savannah-like) regions, both modelled and measured aerosol loadings decreased above approximately 4 km altitude. Compared with MODIS satellite data and AERONET sites, WRF-Chem represented AOD magnitude well (between 0.3-1.5) over western tropical forest fire regions in the first half of the campaign, but tended to over-predict them in the second half, when precipitation was more significant. Over eastern cerrado regions, WRF-Chem

  7. Études d'intégration pour l'accélérateur LHC

    CERN Document Server

    Muttoni, Y

    2004-01-01

    Dans tous les projets de recherche ou industriels, l'intégration est une phase préalable et indispensable à l'installation de services ou d'équipements. Dans une première partie, il est montré comment et suivant quelle méthode ont été conduites les études d'intégration de la machine LHC. Puis dans une deuxième partie, sera présenté le site WEB de l'ICL (Intégration Cellule LHC), l'outil de diffusion des informations générées par les études d'intégration. Enfin, la gestion des documents de non-conformités d'installation, via le système MTF sera décrite.

  8. Comment on Giuseppe Genchi et al. Mercury Exposure and Heart Diseases. Int. J. Environ. Res. Public Health 2017, 14, 74

    Directory of Open Access Journals (Sweden)

    S. M. J. Mortazavi

    2017-07-01

    Full Text Available Cenchi et al. [1] have recently published an article entitled “Mercury Exposure and Heart Diseases” that is published in Int. J. Environ. Res. Public Health 2017, 14, 74; doi:10.3390/ijerph14010074.[...

  9. ChemSession'11 - 8. Warsaw Seminar of the PhD Students in Chemistry - Abstracts

    International Nuclear Information System (INIS)

    Madura, I.

    2011-01-01

    Book of Abstracts contains short descriptions of presentations: 4 lectures, 1 communication and 149 posters presented during ChemSession'11 - 8 th Warsaw Seminar of the PhD Students in Chemistry (Warsaw, 13.05.2011). Several posters were devoted to the radiochemistry, radiochemical analysis, radiation chemistry, application of the radionuclides and radiobiology. Some posters on the material science dealing with materials important to nuclear sciences can be also mentioned.

  10. Sensitivity of WRF-chem predictions to dust source function specification in West Asia

    Science.gov (United States)

    Nabavi, Seyed Omid; Haimberger, Leopold; Samimi, Cyrus

    2017-02-01

    Dust storms tend to form in sparsely populated areas covered by only few observations. Dust source maps, known as source functions, are used in dust models to allocate a certain potential of dust release to each place. Recent research showed that the well known Ginoux source function (GSF), currently used in Weather Research and Forecasting Model coupled with Chemistry (WRF-chem), exhibits large errors over some regions in West Asia, particularly near the IRAQ/Syrian border. This study aims to improve the specification of this critical part of dust forecasts. A new source function based on multi-year analysis of satellite observations, called West Asia source function (WASF), is therefore proposed to raise the quality of WRF-chem predictions in the region. WASF has been implemented in three dust schemes of WRF-chem. Remotely sensed and ground-based observations have been used to verify the horizontal and vertical extent and location of simulated dust clouds. Results indicate that WRF-chem performance is significantly improved in many areas after the implementation of WASF. The modified runs (long term simulations over the summers 2008-2012, using nudging) have yielded an average increase of Spearman correlation between observed and forecast aerosol optical thickness by 12-16 percent points compared to control runs with standard source functions. They even outperform MACC and DREAM dust simulations over many dust source regions. However, the quality of the forecasts decreased with distance from sources, probably due to deficiencies in the transport and deposition characteristics of the forecast model in these areas.

  11. Démarche intégrée pour assurer la sécurité alimentaire et ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Démarche intégrée pour assurer la sécurité alimentaire et nutritionnelle aux Philippines. La malnutrition demeure un problème grave aux Philippines, notamment chez les enfants. La mise en place de programmes intégrés de nutrition et de culture potagère dans les écoles pourrait-elle contribuer à remédier à ce problème ...

  12. Gestion intégrée de l'eau urbaine et rurale pour une adaptation ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Gestion intégrée de l'eau urbaine et rurale pour une adaptation selon le climat dans les villes indiennes (iAdapt). Ce projet de recherche permettra à deux villes indiennes de taille moyenne et à leurs bassins de passer à une approche de gestion de l'eau intégrée et résistante aux changements climatiques, ce qui assurera ...

  13. Selective Tissue Distribution Mediates Tissue-Dependent PPARγ Activation and Insulin Sensitization by INT131, a Selective PPARγ Modulator

    Science.gov (United States)

    Xie, Xinni; Chen, Wei; Zhang, Ning; Yuan, Mei; Xu, Cheng; Zheng, Zhibing; Li, Hua; Wang, Lili

    2017-01-01

    The mechanisms underlying the enhancement of insulin sensitivity by selective peroxisome proliferator-activated receptor γ modulators (sPPARγMs) are still not completely known. Here, the representative sPPARγM, INT131, was used as a probe to investigate the insulin-sensitizing mechanisms of sPPARγM in the context of tissue selective compound distribution and PPARγ regulation. First, 30 mg kg−1 INT131 was observed to produce an insulin-sensitizing effect comparable to that of 10 mg kg−1 rosiglitazone (RSG) in both db/db and DIO mice using the oral glucose and insulin tolerance tests. Similar to RSG, INT131 significantly increased brown adipose tissue (BAT) mass and adipocyte size and up-regulated the expression of BAT-specific genes. Compared with RSG, INT131 exhibited greater potency in inducing white adipose tissue (WAT) browning, decreasing adipocyte size, and increasing BAT-specific and function-related gene expression in subcutaneous WAT (sWAT). However, it did not induce hepatomegaly or hepatic steatosis, which is associated with lower levels of lipogenic genes expression. Pharmacokinetic analysis reveals that in contrast with RSG, INT131 shows higher Cmax, and much longer residency time (AUC0−12h), as well relatively lower elimination rate in adipose tissues and skeletal muscle, this demonstrated INT131 distributed predominantly in adipose tissue. Whereas, INT131 was less abundant in the liver. These results thus suggest that the tissue-selective distribution underlies INT131's selective PPARγ modulation. Compounds favoring adipose tissue may aid in development of better, safer sPPARγM to address the insulin resistance of diabetes. PMID:28611668

  14. Selective Tissue Distribution Mediates Tissue-Dependent PPARγ Activation and Insulin Sensitization by INT131, a Selective PPARγ Modulator

    Directory of Open Access Journals (Sweden)

    Xinni Xie

    2017-05-01

    Full Text Available The mechanisms underlying the enhancement of insulin sensitivity by selective peroxisome proliferator-activated receptor γ modulators (sPPARγMs are still not completely known. Here, the representative sPPARγM, INT131, was used as a probe to investigate the insulin-sensitizing mechanisms of sPPARγM in the context of tissue selective compound distribution and PPARγ regulation. First, 30 mg kg−1 INT131 was observed to produce an insulin-sensitizing effect comparable to that of 10 mg kg−1 rosiglitazone (RSG in both db/db and DIO mice using the oral glucose and insulin tolerance tests. Similar to RSG, INT131 significantly increased brown adipose tissue (BAT mass and adipocyte size and up-regulated the expression of BAT-specific genes. Compared with RSG, INT131 exhibited greater potency in inducing white adipose tissue (WAT browning, decreasing adipocyte size, and increasing BAT-specific and function-related gene expression in subcutaneous WAT (sWAT. However, it did not induce hepatomegaly or hepatic steatosis, which is associated with lower levels of lipogenic genes expression. Pharmacokinetic analysis reveals that in contrast with RSG, INT131 shows higher Cmax, and much longer residency time (AUC0−12h, as well relatively lower elimination rate in adipose tissues and skeletal muscle, this demonstrated INT131 distributed predominantly in adipose tissue. Whereas, INT131 was less abundant in the liver. These results thus suggest that the tissue-selective distribution underlies INT131's selective PPARγ modulation. Compounds favoring adipose tissue may aid in development of better, safer sPPARγM to address the insulin resistance of diabetes.

  15. Benchmarking Ligand-Based Virtual High-Throughput Screening with the PubChem Database

    Directory of Open Access Journals (Sweden)

    Mariusz Butkiewicz

    2013-01-01

    Full Text Available With the rapidly increasing availability of High-Throughput Screening (HTS data in the public domain, such as the PubChem database, methods for ligand-based computer-aided drug discovery (LB-CADD have the potential to accelerate and reduce the cost of probe development and drug discovery efforts in academia. We assemble nine data sets from realistic HTS campaigns representing major families of drug target proteins for benchmarking LB-CADD methods. Each data set is public domain through PubChem and carefully collated through confirmation screens validating active compounds. These data sets provide the foundation for benchmarking a new cheminformatics framework BCL::ChemInfo, which is freely available for non-commercial use. Quantitative structure activity relationship (QSAR models are built using Artificial Neural Networks (ANNs, Support Vector Machines (SVMs, Decision Trees (DTs, and Kohonen networks (KNs. Problem-specific descriptor optimization protocols are assessed including Sequential Feature Forward Selection (SFFS and various information content measures. Measures of predictive power and confidence are evaluated through cross-validation, and a consensus prediction scheme is tested that combines orthogonal machine learning algorithms into a single predictor. Enrichments ranging from 15 to 101 for a TPR cutoff of 25% are observed.

  16. A CNES remote operations center for the MSL ChemCam instrument

    Energy Technology Data Exchange (ETDEWEB)

    Wiens, Roger C [Los Alamos National Laboratory; Lafaille, Vivian [CNES; Lorgny, Eric [CNES; Baroukh, Julien [CNES; Gaboriaud, Alain [CNES; Saccoccio, Muriel [CNES; Perez, Rene [CNES; Gasnault, Olivier [CNRS/CESR; Maurice, Sylvestre [CNRS/CESR; Blaney, Diana [JPL

    2010-01-01

    For the first time, a CNES remote operations center in Toulouse will be involved in the tactical operations of a Martian rover in order to operate the ChemCam science instrument in the framework of the NASA MSL (Mars Science Laboratory) mission in 2012. CNES/CESR and LANL have developed and delivered to JPL the ChemCam (Chemistry Camera) instrument located on the top of mast and in the body of the rover. This instrument incorporates a Laser-Induced Breakdown Spectrometer (LIBS) and a Remote Micro-Imager (RMI) for determining elemental compositions of rock targets or soil samples at remote distances from the rover (2-7 m). An agreement has been achieved for operating ChemCam, alternatively, from Toulouse (FR) and Los Alamos (NM, USA), through the JPL ground data system in Pasadena (CA, USA) for a complete Martian year (2 years on Earth). After a brief overview of the MSL mission, this paper presents the instrument, the mission operational system and JPL organization requirements for the scientific investigators (PI and Co-Is). This paper emphasizes innovations applied on the ground segment components and on the operational approach to satisfy the requirements and constraints due to these shared and distributed operations over the world.

  17. OrChem - An open source chemistry search engine for Oracle®

    Directory of Open Access Journals (Sweden)

    Rijnbeek Mark

    2009-10-01

    Full Text Available Abstract Background Registration, indexing and searching of chemical structures in relational databases is one of the core areas of cheminformatics. However, little detail has been published on the inner workings of search engines and their development has been mostly closed-source. We decided to develop an open source chemistry extension for Oracle, the de facto database platform in the commercial world. Results Here we present OrChem, an extension for the Oracle 11G database that adds registration and indexing of chemical structures to support fast substructure and similarity searching. The cheminformatics functionality is provided by the Chemistry Development Kit. OrChem provides similarity searching with response times in the order of seconds for databases with millions of compounds, depending on a given similarity cut-off. For substructure searching, it can make use of multiple processor cores on today's powerful database servers to provide fast response times in equally large data sets. Availability OrChem is free software and can be redistributed and/or modified under the terms of the GNU Lesser General Public License as published by the Free Software Foundation. All software is available via http://orchem.sourceforge.net.

  18. Campylobacter jejuni induces diverse kinetics and profiles of cytokine genes in INT-407 cells

    International Nuclear Information System (INIS)

    Al-Amri, Ahlam I.; Bakhiet, Moiz O.; Botta, Giuseppe A.; Tabbara, Khaled S.; Ismaeel, Abdelrahman Y.; Al-Mahmeed, Ali E.; Bin Danya, Khalid M.

    2008-01-01

    Objective was to examine the kinetic ability of embryonic human epithelial INT-407 cells to express messenger ribonucleic acid (mRNA) for various cytokines and chemokines in response to Campylobacter jejuni (C. jejuni) stimulation. In an experimental single-blind study, cultured embryonic human epithelial INT-407 cells were treated with different concentrations of viable C. jejuni, its sonicated and filtered supernatant. A modified non-radioactive in situ hybridization using probe cocktails was used to measure mRNA levels for the pro-inflammatory cytokines interleukin (IL)-1beta, IL-6, interferon-gamma, tumor necrosis factor (TNF)-alpha, transforming growth factor (TGF)-beta1 and IL-8 and the anti-inflammatory cytokines, IL-4 and IL-10. The study was carried out from September 2005 to March 2007 at the Department of Microbiology, Immunology and Infectious Diseases, College of Medicine and Medical Sciences, Arabian Gulf University, Bahrain. Viable C. jejuni sonicated bacteria and filtered supernatant induced high mRNA expression for the pro-inflammatory cytokines IL-1 beta, IL-6, IFN-gama, TNF-alpha, TGF-beta and IL-8 which peaked at the 12 hours post stimulation. Anti-inflammatory cytokine IL-4 and IL-10 mNRA expression were induced maximally at 3 hours post stimulation mainly by sonicated bacteria and filtrated supernatant, however, not with living bacteria and filtrated supernatant, however, not with living bacteria. Untreated embryonic human epithelial INT-407 cells expressed low amount of mNRA for the various cytokines and chemokines at all time points. For each cytokine, 4 samples were used per time hour. This study demonstrated that embryonic human epithelial INT-407 cells in response to viable C. jejuni or its cytotxins can alter cytokine and chemokine mNRA expression patterns and kinetics suggesting a potential role for these mediators in the immunopathogenesis of the infection caused by this pathogen, which might be relevant for future immunotherapeutic

  19. Application client-serveur en intégrant un Framework de persistance (HIBERNET).

    OpenAIRE

    Boukern, Bakhti; Merabet, Abderrahmane

    2014-01-01

    Dans ce modeste travail qui consiste a développé une application client/serveur en intégrant un Framework de persistance en a choisi de traiter la gestion de stock d’un magasin ou on a choisi la méthode merise pour connaitre les table inclus dans la base de donne et aussi la relation entre l’objet, pour cela n a choisi comme logiciel de développement le NetBeans et pour la création des tables PHPMyAdmin

  20. El impacto psicológico en el intérprete

    OpenAIRE

    Morales Marín, Ana

    2016-01-01

    Vivimos en una sociedad multicultural, en constante cambio. Son muchas las personas extranjeras que recibimos en nuestro país y que utilizan los servicios públicos y necesitan entender a los trabajadores de los servicios públicos y hacerse entender. En ese momento se hace necesaria la labor del intérprete en los servicios públicos. A lo largo de este estudio se presentarán las características de la interpretación en los servicios públicos, desconocida ...

  1. diversité des pratiques d'intégration agriculture – élevage

    African Journals Online (AJOL)

    BOL BI

    Dans le sud la région de Maradi, l'agriculture et l'élevage sont les deux principales activités socio-économiques qui occupent environ 95% de la population. Ces activités sont pratiquées de façon intégrée dans un contexte de très forte pression démographique (plus de 70 habitants/km²). Pour comprendre les pratiques ...

  2. NutriChem 2.0: exploring the effect of plant-based foods on human health and drug efficacy

    DEFF Research Database (Denmark)

    Ni, Yueqiong; Jensen, Kasper; Kouskoumvekaki, Eirini

    2017-01-01

    NutriChem is a database generated by text mining of 21 million MEDLINE abstracts that links plant-based foods with their small molecule components and human health effect. In this new, second release of NutriChem (NutriChem 2.0) we have integrated information on overlapping protein targets between......, facilitating the comparison of activity concentrations between drugs and phytochemicals. In addition, we have added functionality that allows for user inspection of supporting evidence, the classification of food constituents based on KEGG "Phytochemical Compounds", phytochemical structure output in SMILES...

  3. An investigation of methods for injecting emissions from boreal wildfires using WRF-Chem during ARCTAS

    Science.gov (United States)

    Sessions, W. R.; Fuelberg, H. E.; Kahn, R. A.; Winker, D. M.

    2011-06-01

    The Weather Research and Forecasting Model (WRF) is considered a "next generation" mesoscale meteorology model. The inclusion of a chemistry module (WRF-Chem) allows transport simulations of chemical and aerosol species such as those observed during NASA's Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS) in 2008. The ARCTAS summer deployment phase during June and July coincided with large boreal wildfires in Saskatchewan and Eastern Russia. One of the most important aspects of simulating wildfire plume transport is the height at which emissions are injected. WRF-Chem contains an integrated one-dimensional plume rise model to determine the appropriate injection layer. The plume rise model accounts for thermal buoyancy associated with fires and local atmospheric stability. This paper describes a case study of a 10 day period during the Spring phase of ARCTAS. It compares results from the plume model against those of two more traditional injection methods: Injecting within the planetary boundary layer, and in a layer 3-5 km above ground level. Fire locations are satellite derived from the GOES Wildfire Automated Biomass Burning Algorithm (WF_ABBA) and the MODIS thermal hotspot detection. Two methods for preprocessing these fire data are compared: The prep_chem_sources method included with WRF-Chem, and the Naval Research Laboratory's Fire Locating and Monitoring of Burning Emissions (FLAMBE). Results from the simulations are compared with satellite-derived products from the AIRS, MISR and CALIOP sensors. When FLAMBE provides input to the 1-D plume rise model, the resulting injection heights exhibit the best agreement with satellite-observed injection heights. The FLAMBE-derived heights are more realistic than those utilizing prep_chem_sources. Conversely, when the planetary boundary layer or the 3-5 km a.g.l. layer were filled with emissions, the resulting injection heights exhibit less agreement with observed plume heights

  4. Aerosol properties and their direct radiative forcing: GEOS-Chem-APM simulations and comparisons

    Science.gov (United States)

    Ma, X.; Yu, F.; Luo, G.

    2011-12-01

    Aerosol direct radiative forcing (DRF) remains to have large uncertainty, which could be attributable to uncertainties in precursor gases and primary particles emissions, physical and chemical processes parameterizations, meteorological condition and surface properties, and aerosol properties (concentration, size, composition, mixing state), etc. Therefore, work to reduce such uncertainties is of particular interest. This study is based on GEOS-Chem APM model, a global chemical transport model with up-to-date emission inventories, detailed chemistry and size-resolved microphysics. GEOS-Chem is driven by assimilated meteorology which is presumably more reasonable compared to the model-produced meteorology. GEOS-Chem-APM is a global multi-type, multi-component, size-resolved microphysics model (Yu and Luo, Atmos. Chem. Phys., 9, 7691-7710, 2009), including state-of-the-art nucleation schemes and condensation of low volatile secondary organic compounds from successive oxidation aging. The prognostic aerosol species include second particle (SP, containing sulfate, ammonia, nitrate, SOA, and MSA), sea salt, mineral dust, black carbon (BC), and primary organic carbon. The model has been well validated in terms of various observational datasets. We extended the GEOS-Chem APM model by coupling a radiation transfer model, to investigate the radiative forcing of aerosols and uncertainties. The optical properties required for radiation are calculated using Mie theory in which shell/core configuration could be treated and compared with various measurements. We derived the total and anthropogenic aerosol radiative forcing, and examined the dependencies of the radiative forcing on different affecting factors. We found that aerosol absorption optical depth (AAOD) at 550 nm enhances by 35% (from 2.31e-3 to 3.12e-3) when hydrophobic BC coated by hygroscopic SP species (i.e., semi-external mixing), rather than external mixing, is considered. The corresponding all-sky TOA RF due to

  5. Oxygen-18 Kinetic Isotope Effects of Nonheme Iron Enzymes HEPD and MPnS Support Iron(III) Superoxide as the Hydrogen Abstraction Species.

    Science.gov (United States)

    Zhu, Hui; Peck, Spencer C; Bonnot, Florence; van der Donk, Wilfred A; Klinman, Judith P

    2015-08-26

    Nonheme iron oxygenases that carry out four-electron oxidations of substrate have been proposed to employ iron(III) superoxide species to initiate this reaction [Paria, S.; Que, L.; Paine, T. K. Angew. Chem. Int. Ed. 2011, 50, 11129]. Here we report experimental evidence in support of this proposal. (18)O KIEs were measured for two recently discovered mononuclear nonheme iron oxygenases: hydroxyethylphosphonate dioxygenase (HEPD) and methylphosphonate synthase (MPnS). Competitive (18)O KIEs measured with deuterated substrates are larger than those measured with unlabeled substrates, which indicates that C-H cleavage must occur before an irreversible reductive step at molecular oxygen. A similar observation was previously used to implicate copper(II) superoxide in the H-abstraction reactions catalyzed by dopamine β-monooxygenase [Tian, G. C.; Klinman, J. P. J. Am. Chem. Soc. 1993, 115, 8891] and peptidylglycine α-hydroxylating monooxygenase [Francisco, W. A.; Blackburn, N. J.; Klinman, J. P. Biochemistry 2003, 42, 1813].

  6. Entre a pedagogia legisladora e as pedagogias intérpretes

    Directory of Open Access Journals (Sweden)

    VIVIANE CASTRO CAMOZZATO

    2015-01-01

    Full Text Available Con base en las metáforas del legislador (asociado a la modernidad e intérprete (asociado a la posmodernidad discutidas por Zygmunt Bauman, este artículo problematiza algunos de los embates en torno a los significados de la pedagogía, intentando mostrar las inversiones para legislar a partir de ella y, también, la operación de interpretar con las pedagogías. El lema central se encuentra en el hecho de que las formas de demarcar, definir, cercar el concepto de pedagogía, se relaciona con una voluntad que es la de legislar sobre la sociedad y sus individuos. Con las fecundas transformaciones que han reconfigurado la sociedad y el estado de la cultura, se argumenta que ha habido una necesidad de que la pedagogía se adecuara a estas reconfiguraciones, actuando como intérprete de la cultura –lo que proporcionó, por su vez, la pluralidad del concepto de pedagogía y de las intenciones que la cruzan.

  7. Gas Phase Structure of Amino Acids: La-Mb Studies

    Science.gov (United States)

    Mata, I. Pena S.; Sanz, M. E.; Vaquero, V.; Cabezas, C.; Perez, C.; Blanco, S.; López, J. C.; Alonso, J. L.

    2009-06-01

    Recent improvements in our laser ablation molecular beam Fourier transform microwave (LA-MB-FTMW) spectrometer such as using Laval-type nozzles and picoseconds Nd:YAG lasers (30 to 150 ps) have allowed a major step forward in the capabilities of this experimental technique as demonstrated by the last results in serine cysteine and threonine^a for which seven, six and seven conformers have been respectively identified. Taking advantage of these improvements we have investigated the natural amino acids metionine, aspartic and glutamic acids and the γ-aminobutyric acid (GABA) with the aim of identify and characterize their lower energy conformers. Searches in the rotational spectra have lead to the identification of seven conformers of metionine, six and five of aspartic and glutamic acids, respectively, and seven for the γ-aminobutyric. These conformers have been unambiguously identified by their spectroscopic constants. In particular the ^{14}N nuclear quadrupole coupling constants, that depend heavily on the orientation of the amino group with respect to the principal inertial axes of the molecule, prove to be a unique tool to distinguish unambigously between conformations with similar rotational constants. For the γ-aminobutyric acid two of the seven observed structures are stablized by an intramolecular interaction n-π*. Two new conformers of proline have been identified together with the two previously observed. J. L. Alonso, C. Pérez, M. E. Sanz, J. C. López, S. Blanco, Phys.Chem.Chem.Phys., 2009, 11, 617. D. B. Atkinson, M. A. Smith, Rev. Sci. Instrum. 1995, 66, 4434 S. Blanco, M. E. Sanz, J. C. López, J. L. Alonso, Proc. Natl. Acad. Sci. USA2007, 104, 20183. M. E. Sanz, S. Blanco, J. C. López, J. L. Alonso, Angew. Chem. Int. Ed.,2008, 120, 6312. A. Lesarri, S. Mata, E. J. Cocinero, S. Blanco, J.C. López, J. L. Alonso, Angew. Chem. Int. Ed. , 2002, 41, 4673

  8. Regional Modeling of Dust Mass Balance and Radiative Forcing over East Asia using WRF-Chem

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Siyu; Zhao, Chun; Qian, Yun; Leung, Lai-Yung R.; Huang, J.; Huang, Zhongwei; Bi, Jianrong; Zhang, Wu; Shi, Jinsen; Yang, Lei; Li, Deshuai; Li, Jinxin

    2014-12-01

    The Weather Research and Forecasting model with Chemistry (WRF-Chem) is used to investigate the seasonal and annual variations of mineral dust over East Asia during 2007-2011, with a focus on the dust mass balance and radiative forcing. A variety of measurements from in-stu and satellite observations have been used to evaluate simulation results. Generally, WRF-Chem reproduces not only the column variability but also the vertical profile and size distribution of mineral dust over and near the dust source regions of East Asia. We investigate the dust lifecycle and the factors that control the seasonal and spatial variations of dust mass balance and radiative forcing over the seven sub-regions of East Asia, i.e. source regions, the Tibetan Plateau, Northern China, Southern China, the ocean outflow region, and Korea-Japan regions. Results show that, over the source regions, transport and dry deposition are the two dominant sinks. Transport contributes to ~30% of the dust sink over the source regions. Dust results in a surface cooling of up to -14 and -10 W m-2, atmospheric warming of up to 20 and 15 W m-2, and TOA cooling of -5 and -8 W m-2 over the two major dust source regions of East Asia, respectively. Over the Tibetan Plateau, transport is the dominant source with a peak in summer. Over identified outflow regions, maximum dust mass loading in spring is contributed by the transport. Dry and wet depositions are the comparably dominant sinks, but wet deposition is larger than dry deposition over the Korea-Japan region, particularly in spring (70% versus 30%). The WRF-Chem simulations can generally capture the measured features of dust aerosols and its radaitve properties and dust mass balance over East Asia, which provides confidence for use in further investigation of dust impact on climate over East Asia.

  9. Incorporation of a Chemical Equilibrium Equation of State into LOCI-Chem

    Science.gov (United States)

    Cox, Carey F.

    2005-01-01

    Renewed interest in development of advanced high-speed transport, reentry vehicles and propulsion systems has led to a resurgence of research into high speed aerodynamics. As this flow regime is typically dominated by hot reacting gaseous flow, efficient models for the characteristic chemical activity are necessary for accurate and cost effective analysis and design of aerodynamic vehicles that transit this regime. The LOCI-Chem code recently developed by Ed Luke at Mississippi State University for NASA/MSFC and used by NASA/MSFC and SSC represents an important step in providing an accurate, efficient computational tool for the simulation of reacting flows through the use of finite-rate kinetics [3]. Finite rate chemistry however, requires the solution of an additional N-1 species mass conservation equations with source terms involving reaction kinetics that are not fully understood. In the equilibrium limit, where the reaction rates approach infinity, these equations become very stiff. Through the use of the assumption of local chemical equilibrium the set of governing equations is reduced back to the usual gas dynamic equations, and thus requires less computation, while still allowing for the inclusion of reacting flow phenomenology. The incorporation of a chemical equilibrium equation of state module into the LOCI-Chem code was the primary objective of the current research. The major goals of the project were: (1) the development of a chemical equilibrium composition solver, and (2) the incorporation of chemical equilibrium solver into LOCI-Chem. Due to time and resource constraints, code optimization was not considered unless it was important to the proper functioning of the code.

  10. School absentee data modeling for possible detection of chem-bio attacks

    Science.gov (United States)

    Jaenisch, Holger M.; Handley, James W.; Jaenisch, Kristina L.; Faucheux, Jeffrey P.

    2005-05-01

    A baseline mathematical Data Model for rapid detection of events affecting school attendance was established using measured absenteeism. We derived a process model in the form of a differential equation of baseline or nominal behavior of sufficient fidelity to enable predictive what-if excursions to be done. Also, we derived a change detector equation enabling aberrant absenteeism to be flagged on the first day of detection. Used together, both mathematical models provide a powerful tool set for analysis and examining what unusual absenteeism patterns might be like due to chem-bio attack. A convenient single page lookup table is provided to give predictive analysis capability without resorting to cumbersome calculations.

  11. Obstacles à l’intégration des morisques du royaume de Valence

    OpenAIRE

    Benítez Sánchez-Blanco, Rafael; Pardo Molero, Juan Francisco

    2010-01-01

    Dans ce travail, nous nous proposons d’analyser les différentes discriminations subies par les morisques du royaume de Valence (interdiction de porter des armes, de vivre près du littoral, de changer de domicile, mais aussi d’émigrer), notamment au lendemain de leur conversion forcée en 1525. Tous ces obstacles expliquent, en grande partie, leur rejet de la politique d’intégration, les différentes formes de résistance qu’ils adoptèrent, et les révoltes armées qui s’égrènent, ici ou là, tout a...

  12. Evolution et perspectives de la demande intérieure de corps gras en Afrique subsaharienne

    OpenAIRE

    Hirsch Robert

    2000-01-01

    Si les corps gras peuvent constituer l’une des clés de voûte de l’agriculture de certains pays émergents (Malaisie, Brésil), ils ne font l’objet, en Afrique, que de très peu d’intérêt. Rarement cités parmi les produits de première nécessité, éclatés entre différentes filières (palme, coton, arachide), les corps gras ne se situent au cœur des préoccupations des décideurs qu’en période de crise tandis que, de leur côté, les bailleurs de fonds ne leur portent qu’une attention modérée, le plus so...

  13. Spectral analysis of the IntCal98 calibration curve: a Bayesian view

    International Nuclear Information System (INIS)

    Palonen, V.; Tikkanen, P.

    2004-01-01

    Preliminary results from a Bayesian approach to find periodicities in the IntCal98 calibration curve are given. It has been shown in the literature that the discrete Fourier transform (Schuster periodogram) corresponds to the use of an approximate Bayesian model of one harmonic frequency and Gaussian noise. Advantages of the Bayesian approach include the possibility to use models for variable, attenuated and multiple frequencies, the capability to analyze unevenly spaced data and the possibility to assess the significance and uncertainties of spectral estimates. In this work, a new Bayesian model using random walk noise to take care of the trend in the data is developed. Both Bayesian models are described and the first results of the new model are reported and compared with results from straightforward discrete-Fourier-transform and maximum-entropy-method spectral analyses

  14. Intégration régionale et politique des outre-mers

    Directory of Open Access Journals (Sweden)

    Didier Benjamin

    1999-06-01

    Full Text Available Grâce à ses outre-mers, qui lui apportent 96% de sa zone économique exclusive, la France dispose du troisième domaine maritime du monde et assure une présence sur tous les océans. Cependant, les outre-mers ne jouent plus qu'un rôle mineur dans la politique des océans. Ce paradoxe s'explique en partie par les difficultés qu'ils rencontrent à s'insérer dans les échanges internationaux et à s'intégrer aux organisations régionales. Les différences de niveaux de développement socioéconomique avec les pays voisins contribuent à isoler les outre-mers dans leur environnement immédiat.

  15. L’intérêt d’assurer les personnes essentielles de l’entreprise

    OpenAIRE

    Billebeaud, Antoine

    2014-01-01

    L'entreprise est une entité en perpétuelle évolution intégrée dans un système en mutation. Depuis les années 70 divers courant de réflexions viennent proposer des améliorations afin de renforcer la solidité de ce système, il s'agit d'abord de l'édiction de principes de bonne gouvernance d'entreprise puis, plus récemment, d'un retour vers l'éthique d'entreprise notamment au niveau sociétal et environnemental qui sont des propositions visant à développer une confiance plus importante entre les ...

  16. Att sluta eller inte sluta : En litteraturstudie om tobaksavvänjningsmetoder

    OpenAIRE

    Bjellman, Karin

    2007-01-01

    Att sluta eller inte sluta? En litteraturstudie om tobaksavvänjningsmetoder Bjellman, K. Tobaksbruket har en lång historia, och de tobaksrelaterade sjukdomarna kostar samhället miljarder i sjukvårdskostnader och produktionsbortfall varje år. Andelen rökare minskar stadigt i Sverige, idag röker ca 15 procent av befolkningen. Resultaten från olika metoder för tobaksavvänjning är tämligen blygsamma, och ugefär nittio procent av de som slutar röka gör det på egen hand. Syftet med denna studie var...

  17. Vers une intégration de la temporalité dans les SIG

    OpenAIRE

    Claramunt, Christophe

    2001-01-01

    Ce rapport introduit les principaux résultats des recherches réalisées par le candidat dans le domaine des Systèmes d’Information Géographiques (SIG). Le thème directeur est celui de l’extension des modèles spatio-temporels actuellement utilisés par les SIG, vers une meilleure prise en compte de la sémantique et des propriétés du monde réel. Les travaux présentés couvrent successivement des propositions d’intégration des modes de raisonnement spatiaux et temporels, et ce, à différents niveaux...

  18. Le label « bateaux d’intérêt patrimonial »

    Directory of Open Access Journals (Sweden)

    Herveline Delhumeau

    2009-05-01

    Full Text Available Le label « bateaux d’intérêt patrimonial » s’inscrit pleinement dans les missions de la Fondation du patrimoine maritime et fluvial qui a pour vocation d’inventorier, de sauvegarder, de préserver et de promouvoir le patrimoine maritime et fluvial national non protégé par l’État. (fig. n°1Figure 1Belote et Re, thonier-chalutier traditionnel, construit en 1957 à Saint-Gilles Croix-de-Vie. Ce bateau est la dernière coque en bois réalisée par le chantier Bénéteau-père. © Fondation du Patrimoine ...

  19. Current status of the ParInt package for parallel multivariate integration

    International Nuclear Information System (INIS)

    Doncker, E. de; Kaugars, K.; Cucos, L.; Zanny, R.

    2002-01-01

    The ParInt project focuses on the development of parallel algorithms and software for the computation of multi-variate integrals. We will give an overview of the contents and capabilities of the package. Our objective has been to provide the end-user with state of the art problem solving power. This has required work in a number of areas, including the fundamental numerical techniques, strategies for parallelization, user interfaces for general use and specific applications, and visualization of computations to analyze the mutual influences of problem characteristics and algorithm behavior. Furthermore, the integration of all the above into a versatile set of tools is aimed toward an efficient use of the available parallel or distributed computer resources. (author)

  20. La ansiedad escénica en intérpretes musicales chilenos

    Directory of Open Access Journals (Sweden)

    Mimí Marinovic

    2006-06-01

    Full Text Available La ansiedad escénica (AE es uno de los mayores problemas del ejercicio profesional de los intérpretes musicales. Encuestas realizadas en países desarrollados revelan cifras de prevalencia entre 24% -70% y citan casos severos, causantes del abandono de la carrera. Objetivos: detectar la prevalencia de la AE en músicos chilenos que desempeñan su profesión en los principales conjuntos de música de concierto y determinar algunos de los factores que, a su juicio, influyen en su aparición. Método: 249 intérpretes (122 instrumentistas, 26 directores y 101 cantantes respondieron un cuestionario autoaplicado, incluido en una investigación más amplia sobre los intérpretes de arte. Este instrumento fue complementado con 36 entrevistas abiertas (13 instrumentistas, 6 directores y 11 cantantes. Resultados: el 78% de los músicos estudiados admitió haber sufrido AE, más mujeres que varones. El 64% consideró que ella se relaciona principalmente con la tarea a ejecutar (preparación insuficiente, dificultad de la obra, mientras que el 32% lo atribuyó a factores personales (ser nervioso, temor al fracaso y sólo el 4% a factores situacionales. Hubo diferencias significativas por género, especialidad y edad. Las entrevistas permitieron profundizar acerca del alcance de estos resultados. Conclusiones: se constató una alta prevalencia de AE, la cual debiera ser abordada interdisciplinariamente por especialistas de la salud mental y la música en beneficio de la educación general, la formación especializada y el desarrollo profesional de los intérpretes musicalesPerformance anxiety (PA is one of the major problems that musicians face in their careers. Surveys carried out in developed countries show prevalence figures ranging 24% -70% and quote severe cases leading to abandonment of the profession. Objectives: detect the prevalence of PA in Chilean musicians working in the main groups of concert music and determine some of the factors that

  1. Watching Conformations of Biomolecules: a Microwave Spectroscopy Approach

    Science.gov (United States)

    Lopez, J. C.

    2011-06-01

    The combination of laser ablation with Fourier transform microwave spectroscopy in supersonic jets (LA-MB-FTMW) has made possible the gas-phase study of solid biomolecules with high melting points. In the experiment, solids are efficiently vaporized by a high-energy laser pulse, supersonically expanded into a evacuated Fabry-Perot cavity and characterised by their rotational spectra. Recent improvements such as the use of picosecond pulse lasers, new ablation nozzles and the extension of the range of the spectrometers to low frequecy have notably increased the sensitivity of our experimental setup. To date different α-, β- and γ-amino acids have been studied using this technique, making possible the characterization of their preferred conformations and gaining insight in the role of intramolecular interactions. Even in conformationally challenging systems the different rotamers of such biomolecules can be identified by rotational spectroscopy as can be illustrated by the assignment of six low-energy conformers in cysteine and aspartic acid, seven in serine and threonine,^a and nine in γ-amino butyric acid (GABA). In all cases the low-energy conformers have been conclusive identified from their experimental rotational and 14N quadrupole coupling constants. The spectra of neurotransmitters and of the nucleic acid bases uracil, thymine, cytosine and guanine have also been studied and their preferred conformers or tautomeric forms determined. The complexes between amino acids and nucleic acid bases with water have also been investigated to obtain information on the possible changes induced in the conformational or tautomeric preferences by the addition of solvent molecules. J. L. Alonso, C. Pérez, M. E. Sanz, J. C. López, S. Blanco, Phys. Chem. Chem. Phys. 11, 617-627 (2009) and references therein M. E. Sanz, J. C. López, J. L. Alonso, Phys. Chem. Chem. Phys., 12, 3573-3578 (2010) S. Blanco, J. C. López, S. Mata and J. L. Alonso, Angew. Chem. Int. Ed. 49, 9187

  2. Integrated Patient Coordination System (IntPaCS): a bespoke tool for surgical patient management.

    Science.gov (United States)

    Chopra, Shiv; Hachach-Haram, Nadine; Baird, Daniel L H; Elliott, Katherine; Lykostratis, Harry; Renton, Sophie; Shalhoub, Joseph

    2016-04-01

    Efficient handover of patient information is fundamental for patient care and service efficiency. An audit exploring surgeons' views on written handover within a Trust's surgical specialties concluded that clear deficiencies existed. Such concerns have been echoed in the General Medical Council's guidance on safe surgical handover. To design and implement bespoke software for surgical handover using the audit results of surgeons' perceptions of existing processes. To gain feedback from the surgical department on this new software and implement a long-term sustainability strategy. Following an initial review, a proposal was presented for a new patient management tool. The software was designed and developed in-house to reflect the needs of our surgeons. The bespoke programme used open-source coding and was maintained on a secure server. A review of surgical handover occurred 12 and 134 weeks post-implementation of the new software. Integrated Patient Coordination System (IntPaCS) was successfully developed and delivered. The system is a centralised platform that enables the visualisation, handover and audit/research of surgical inpatient information in any part of the hospital. Feedback found that clinicians found it less stressful to create a post-take handover (60% vs 36%) than using a Word document. IntPaCS was found to be quicker to use too (15 min (SD 4) vs 24 min (SD 7.5)). Finally, the new system was considered safer with less reported missing/incorrect patient data (48% vs 9%). This study has shown that careful use of emerging technology and innovation over time has the potential to improve all aspects of clinical governance. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/

  3. L'intégration des accélérateurs du CERN

    CERN Document Server

    Chemli, S; CERN. Geneva. TS Department

    2008-01-01

    L?intégration du LHC a ouvert des perspectives pour une gestion plus complète des accélérateurs du CERN. La base de données LAYOUT a permis d'assurer la continuité des phases de définition optique du projet, d'intégration 3D et de contrôles de conformité des installations. Les scans et modélisations 3D en couches des installations réalisées constituent un outil déterminant pour la préparation des interventions dans le cadre des procédures de sécurité ALARA. Il est proposé de reproduire cette méthodologie pour les nouveaux projets comme pour les accélérateurs existants. La mise à jour de l'anneau SPS dans LAYOUT semble être la priorité. La base de données SURVEY contient déjà une vue d'ensemble des accélérateurs, chaque composant étant référencé dans le Système de Coordonnées du CERN, selon les définitions théoriques "sources" au 1/100 mm. Base pour l'alignement, elle stocke également les positions réelles des machines. Elle complète ainsi l'information linéaire de LAY...

  4. Inclusion of biomass burning in WRF-Chem: impact of wildfires on weather forecasts

    Directory of Open Access Journals (Sweden)

    G. Grell

    2011-06-01

    Full Text Available A plume rise algorithm for wildfires was included in WRF-Chem, and applied to look at the impact of intense wildfires during the 2004 Alaska wildfire season on weather simulations using model resolutions of 10 km and 2 km. Biomass burning emissions were estimated using a biomass burning emissions model. In addition, a 1-D, time-dependent cloud model was used online in WRF-Chem to estimate injection heights as well as the vertical distribution of the emission rates. It was shown that with the inclusion of the intense wildfires of the 2004 fire season in the model simulations, the interaction of the aerosols with the atmospheric radiation led to significant modifications of vertical profiles of temperature and moisture in cloud-free areas. On the other hand, when clouds were present, the high concentrations of fine aerosol (PM2.5 and the resulting large numbers of Cloud Condensation Nuclei (CCN had a strong impact on clouds and cloud microphysics, with decreased precipitation coverage and precipitation amounts during the first 12 h of the integration. During the afternoon, storms were of convective nature and appeared significantly stronger, probably as a result of both the interaction of aerosols with radiation (through an increase in CAPE as well as the interaction with cloud microphysics.

  5. Modeling the comprehensive air pollution over the southern Hebei cities, China using WRF/Chem

    Science.gov (United States)

    Wang, L.; Ma, X.; Zhang, C.; Zhao, L.; Ji, S.; Ma, S.; Wei, W.; Wei, Z.; Wang, Q.

    2017-12-01

    The three southern cities of Hebei, i.e., Shijiazhuang, Xingtai, and Handan, have been listed in the top polluted cities in China since 2013, suffered from extremely severe haze pollution. In recent several years, the ozone concentration in summer in those cities showed a rapid increase and became another pollution problem. This study applied the Weather Research and Forecasting Model with Chemistry (WRF/Chem) to understand the comprehensive air pollution over this area. Simulations over three domains, East Asia, northern China, and Hebei area, using one way nesting were performed at 36-, 12-, and 4-km horizontal grid resolution, respectively, for the period of January, April, July, and October of 2015. The model performance were evaluate against the National Climate Data Centre (NCDC) integrated meteorological surface database and air quality observations from the China National Environmental Monitoring Center (CNEMC) at more than 1400 national monitoring stations, as well as the chemical compositions of PM2.5 sampled at the Hebei University of Engineering (HEBEU) in Handan. Our results indicate that in general, the WRF/Chem model can reproduce the air pollution over Hebei area, and nesting down to higher resolution will improve the model performance on meteorological predictions. The model overall overestimated the PM2.5 concentrations and underestimate the O3 concentrations. The SO2 concentrations are obviously overpredicted, which may partially attribute to the lack of aerosol heterogeneous chemistry in the model. The improvements of aerosol chemistry and spatial accuracy of emission inventory are needed in future researches.

  6. ChemEngine: harvesting 3D chemical structures of supplementary data from PDF files.

    Science.gov (United States)

    Karthikeyan, Muthukumarasamy; Vyas, Renu

    2016-01-01

    Digital access to chemical journals resulted in a vast array of molecular information that is now available in the supplementary material files in PDF format. However, extracting this molecular information, generally from a PDF document format is a daunting task. Here we present an approach to harvest 3D molecular data from the supporting information of scientific research articles that are normally available from publisher's resources. In order to demonstrate the feasibility of extracting truly computable molecules from PDF file formats in a fast and efficient manner, we have developed a Java based application, namely ChemEngine. This program recognizes textual patterns from the supplementary data and generates standard molecular structure data (bond matrix, atomic coordinates) that can be subjected to a multitude of computational processes automatically. The methodology has been demonstrated via several case studies on different formats of coordinates data stored in supplementary information files, wherein ChemEngine selectively harvested the atomic coordinates and interpreted them as molecules with high accuracy. The reusability of extracted molecular coordinate data was demonstrated by computing Single Point Energies that were in close agreement with the original computed data provided with the articles. It is envisaged that the methodology will enable large scale conversion of molecular information from supplementary files available in the PDF format into a collection of ready- to- compute molecular data to create an automated workflow for advanced computational processes. Software along with source codes and instructions available at https://sourceforge.net/projects/chemengine/files/?source=navbar.Graphical abstract.

  7. IntNetLncSim: an integrative network analysis method to infer human lncRNA functional similarity.

    Science.gov (United States)

    Cheng, Liang; Shi, Hongbo; Wang, Zhenzhen; Hu, Yang; Yang, Haixiu; Zhou, Chen; Sun, Jie; Zhou, Meng

    2016-07-26

    Increasing evidence indicated that long non-coding RNAs (lncRNAs) were involved in various biological processes and complex diseases by communicating with mRNAs/miRNAs each other. Exploiting interactions between lncRNAs and mRNA/miRNAs to lncRNA functional similarity (LFS) is an effective method to explore function of lncRNAs and predict novel lncRNA-disease associations. In this article, we proposed an integrative framework, IntNetLncSim, to infer LFS by modeling the information flow in an integrated network that comprises both lncRNA-related transcriptional and post-transcriptional information. The performance of IntNetLncSim was evaluated by investigating the relationship of LFS with the similarity of lncRNA-related mRNA sets (LmRSets) and miRNA sets (LmiRSets). As a result, LFS by IntNetLncSim was significant positively correlated with the LmRSet (Pearson correlation γ2=0.8424) and LmiRSet (Pearson correlation γ2=0.2601). Particularly, the performance of IntNetLncSim is superior to several previous methods. In the case of applying the LFS to identify novel lncRNA-disease relationships, we achieved an area under the ROC curve (0.7300) in experimentally verified lncRNA-disease associations based on leave-one-out cross-validation. Furthermore, highly-ranked lncRNA-disease associations confirmed by literature mining demonstrated the excellent performance of IntNetLncSim. Finally, a web-accessible system was provided for querying LFS and potential lncRNA-disease relationships: http://www.bio-bigdata.com/IntNetLncSim.

  8. PubChem3D: Shape compatibility filtering using molecular shape quadrupoles

    Directory of Open Access Journals (Sweden)

    Kim Sunghwan

    2011-07-01

    Full Text Available Abstract Background PubChem provides a 3-D neighboring relationship, which involves finding the maximal shape overlap between two static compound 3-D conformations, a computationally intensive step. It is highly desirable to avoid this overlap computation, especially if it can be determined with certainty that a conformer pair cannot meet the criteria to be a 3-D neighbor. As such, PubChem employs a series of pre-filters, based on the concept of volume, to remove approximately 65% of all conformer neighbor pairs prior to shape overlap optimization. Given that molecular volume, a somewhat vague concept, is rather effective, it leads one to wonder: can the existing PubChem 3-D neighboring relationship, which consists of billions of shape similar conformer pairs from tens of millions of unique small molecules, be used to identify additional shape descriptor relationships? Or, put more specifically, can one place an upper bound on shape similarity using other "fuzzy" shape-like concepts like length, width, and height? Results Using a basis set of 4.18 billion 3-D neighbor pairs identified from single conformer per compound neighboring of 17.1 million molecules, shape descriptors were computed for all conformers. These steric shape descriptors included several forms of molecular volume and shape quadrupoles, which essentially embody the length, width, and height of a conformer. For a given 3-D neighbor conformer pair, the volume and each quadrupole component (Qx, Qy, and Qz were binned and their frequency of occurrence was examined. Per molecular volume type, this effectively produced three different maps, one per quadrupole component (Qx, Qy, and Qz, of allowed values for the similarity metric, shape Tanimoto (ST ≥ 0.8. The efficiency of these relationships (in terms of true positive, true negative, false positive and false negative as a function of ST threshold was determined in a test run of 13.2 billion conformer pairs not previously considered

  9. El autor y el intérprete. Le Corbusier y Amancio Williams en la casa Curutchet

    OpenAIRE

    Merro Johnston, Daniel

    2017-01-01

    EL AUTOR Y EL INTÉRPRETE. LE CORBUSIER Y AMANCIO WILLIAMS EN LA CASA CURUTCHET Esta Tesis Doctoral estudia las relaciones que se establecen entre el autor y el intérprete de una obra de arquitectura, en particular entre Charles Edouard Jeanneret “Le Corbusier” y Amancio Williams, como proyectista y director de obra respectivamente de la Casa Curutchet en La Plata, Argentina, entre los años 1948 y 1951. La hipótesis de trabajo formula que la actuación de los intérpretes adquiere tanta tr...

  10. Muon-Substituted Malonaldehyde: Transforming a Transition State into a Stable Structure by Isotope Substitution.

    Science.gov (United States)

    Goli, Mohammad; Shahbazian, Shant

    2016-02-12

    Isotope substitutions are usually conceived to play a marginal role on the structure and bonding pattern of molecules. However, a recent study [Angew. Chem. Int. Ed. 2014, 53, 13706-13709; Angew. Chem. 2014, 126, 13925-13929] further demonstrates that upon replacing a proton with a positively charged muon, as the lightest radioisotope of hydrogen, radical changes in the nature of the structure and bonding of certain species may take place. The present report is a primary attempt to introduce another example of structural transformation on the basis of the malonaldehyde system. Accordingly, upon replacing the proton between the two oxygen atoms of malonaldehyde with the positively charged muon a serious structural transformation is observed. By using the ab initio nuclear-electronic orbital non-Born-Oppenheimer procedure, the nuclear configuration of the muon-substituted species is derived. The resulting nuclear configuration is much more similar to the transition state of the proton transfer in malonaldehyde rather than to the stable configuration of malonaldehyde. The comparison of the "atoms in molecules" (AIM) structure of the muon-substituted malonaldehyde and the AIM structure of the stable and the transition-state configurations of malonaldehyde also unequivocally demonstrates substantial similarities of the muon-substituted malonaldehyde to the transition state. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Effect of long-term exposure to mobile phone radiation on alpha-Int1 gene sequence of Candida albicans

    Science.gov (United States)

    Shahin-jafari, Ariyo; Bayat, Mansour; Shahhosseiny, Mohammad Hassan; Tajik, Parviz; Roudbar-mohammadi, Shahla

    2015-01-01

    Over the last decade, communication industries have witnessed a tremendous expansion, while, the biological effects of electromagnetic waves have not been fully elucidated. Current study aimed at evaluating the mutagenic effect of long-term exposure to 900-MHz radiation on alpha-Int1 gene sequences of Candida albicans. A standard 900 MHz radiation generator was used for radiation. 10 ml volumes from a stock suspension of C. albicans were transferred into 10 polystyrene tubes. Five tubes were exposed at 4 °C to a fixed magnitude of radiation with different time periods of 10, 70, 210, 350 and 490 h. The other 5 tubes were kept far enough from radiation. The samples underwent genomic DNA extraction. PCR amplification of alpha-Int1 gene sequence was done using one set of primers. PCR products were resolved using agarose gel electrophoresis and the nucleotide sequences were determined. All samples showed a clear electrophoretic band around 441 bp and further sequencing revealed the amplified DNA segments are related to alpha-Int1 gene of the yeast. No mutations in the gene were seen in radiation exposed samples. Long-term exposure of the yeast to mobile phone radiation under the above mentioned conditions had no mutagenic effect on alpha-Int1 gene sequence. PMID:27081370

  12. IntCal13 and Marine13 Radiocarbon Age Calibration Curves 0–50,000 Years cal BP

    NARCIS (Netherlands)

    Reimer, Paula J.; Bard, Edouard; Bayliss, Alex; Beck, J. Warren; Blackwell, Paul G.; Bronk Ramsey, Christopher; Buck, Caitlin E.; Cheng, Hai; Edwards, R. Lawrence; Friedrich, Michael; Grootes, Pieter M.; Guilderson, Thomas P.; Haflidason, Haflidi; Hajdas, Irka; Hatté, Christine; Heaton, Timothy J.; Hoffmann, Dirk L.; Hogg, Alan G.; Hughen, Konrad A.; Kaiser, K. Felix; Kromer, Bernd; Manning, Sturt W.; Niu, Mu; Reimer, Ron W.; Richards, David A.; Scott, E. Marian; Southon, John R.; Staff, Richard A.; Turney, Christian S.M.; Plicht, Johannes van der; Reimer, Paula J.

    2013-01-01

    The IntCal09 and Marine09 radiocarbon calibration curves have been revised utilizing newly available and updated data sets from C-14 measurements on tree rings, plant macrofossils, speleothems, corals, and foraminifera. The calibration curves were derived from the data using the random walk model

  13. Newly discovered cataclysmic variables from the INT/WFC photometric Halpha survey of the northern Galactic plane

    NARCIS (Netherlands)

    Witham, A.R.; Knigge, C.; Aungwerojwit, A.; Drew, J.E.; Gänsicke, B.T.; Greimel, R.; Groot, P.J.; Roelofs, G.H.A.; Steeghs, D.; Woudt, P.A.

    2007-01-01

    We report the discovery of 11 new cataclysmic variable (CV) candidates by the Isaac Newton Telescope (INT) Photometric Halpha Survey of the northern Galactic plane (IPHAS). Three of the systems have been the subject of further follow-up observations. For the CV candidates IPHAS J013031.90+622132.4

  14. : Valorisation et Intégration de Site Internet dans l'Organisation d'une PME

    OpenAIRE

    D'Iribarne, Alain; Tchobanian, Robert; Soucat, Jean Michel; Wasselin, Claude

    2003-01-01

    Recherche effectuée sous la responsabilité scientifique de Alain d'IRIBARNE, Directeur de recherche CNRS; Rapport de recherche; Etude de la valorisation et de l'intégration de sites internet à l'organisation et au système d'information et de gestion de PME. Essai de typologie.

  15. O tradutor/intérprete de língua de sinais: um mediador de fronteiras culturais

    Directory of Open Access Journals (Sweden)

    Izaulita César Moura

    2017-01-01

    Full Text Available Discute-se a importância do tradutor/intérprete de Língua de Sinais enquanto um mediador de fronteiras entre dois mundos culturais. Busca-se dar visibilidade à complexidade da tarefa do intérprete não apenas no campo da linguagem, mas também na área da subjetividade, levando em conta contribuições da Psicanálise. Partiu-se de uma pesquisa qualitativa realizada no Instituto Nacional de Educação de Surdos que abordou o tema da linguagem e subjetividade com alunos com surdez profunda. Concluiu-se que o papel social e subjetivo do intérprete de Libras precisa ser mais bem compreendido. O desafio não é apenas traduzir e informar, mas saber guardar os próprios pensamentos e sentimentos, para ser porta voz da fala, da expressão e da emoção de outra pessoa, de um sujeito que se manifesta em total alteridade. Assim, facetas menos conhecidas do papel intersubjetivo do tradutor/intérprete são apontadas.

  16. Los intérpretes generales de Yucatán: hombres entre dos mundos

    Directory of Open Access Journals (Sweden)

    Mark Lentz

    2009-01-01

    Full Text Available Este artículo se centra en un tipo importante de intermediarios en el Yucatán colonial, los intérpretes generales del Juzgado Privado de Indios de Yucatán. Desde la época de Gaspar Antonio Chi en 1580 hasta la desaparición de esta corte en la década de 1820, estos hombres mediaron directamente en disputas de propiedades, quejas contra las autoridades, y tradujeron decretos inicialmente publicados en español para la mayoría maya hablante de la provincia. Sus actividades demuestran que Yucatán poseyó un alto número de individuos que dominaron tanto el maya como el español hasta finales del periodo colonial. Además, la cantidad de individuos calificados sirviendo extra oficial mente como intérpretes durante finales del siglo dieciocho, y el sorprendente número de no-mayas que necesitaron sus servicios, muestran también que el periodo colonial fue una época en la que el maya se extendió como lenguaje predominante en Yucatán, en lugar de una época de declive para ese idioma.This paper focuses one type of important intermediaries of colonial Yucatan, the general interpreters of Yucatan's Juzgado Privado de Indios. From the time of Gaspar Antonio Chi in 1580 until the demise of this court in the 1820s, these men mediated directly in land disputes, complaints against priests and other officials, and translated decrees initially published in Spanish for the province's Maya-speaking majority. The activities of the interpreters demonstrate that Yucatan had a high number of individuals literate and fluent in both Maya and Spanish until the close of the colonial period. Furthermore, the quantity of qualified individuals serving unofficially as interpreters during the late eighteenth century and the surprising number of non-Mayas in need of their services also shows that the colonial period was a time in which Maya spread as the predominant language of Yucatan rather than a time of decline for the region's native language.

  17. Intérprete, tu serás Interpreter, you will be

    Directory of Open Access Journals (Sweden)

    Márcia Atálla Pietroluongo

    2011-12-01

    Full Text Available País bilíngue, fundamental no campo dos Estudos da Tradução por suas pesquisas em Terminologia e em Tradução jurídica, o Canadá promoveu e promove inúmeras iniciativas públicas, através de seu Bureau de Traduction, dentre outros organismos, para responder às diversas necessidades nacionais internas. O presente trabalho apresentará um acórdão da Corte Suprema da Nova-Escócia, província do Canadá, conhecido na jurisprudência canadense como o Acórdão Tran (1994, importante documento que estabeleceu pela primeira vez critérios para a fundamentação da "boa interpretação" no meio judicial. Tal decisão da Corte canadense foi incorporada ao Guia para Intérpretes Judiciários, do Ministério da Justiça do Quebec - Direção Geral dos Serviços de Justiça e dos Registros (janeiro de 2001, com edição revista em 2008, traduzido e adaptado por Pierrette Richard, Intérprete Judiciária no Palácio de Justiça de Montreal, do Freelance Court Interpreter's (1995, produzido pelo Serviço de Interpretação Judiciária do Ministério do Procurador Geral de Ontario.A bilingual country, essential in the Translation Studies field for its research on Terminology and Legal Translation, Canada has promoted in the past, and still does, multiple public initiatives, through its Bureau de Traduction, among other bodies, in order to respond to its various national internal needs. This work will present an appellate decision to the Supreme Court of Nova Scotia, a Canadian province, referred in case law as the Tran Decision (1994, an important document which for the first time has set forth the criteria for the grounds of "good interpretation" in the judicial milieu. Such decision from the Canada Court was included in the Guide for Court Interpreters, issued by the Quebec Ministry of Justice - General Direction of Justice and Registration Services (January 2001, revised in 2008, translated and adapted by Pierrette Richard, Court Interpreter in

  18. Design and Development of ChemInfoCloud: An Integrated Cloud Enabled Platform for Virtual Screening.

    Science.gov (United States)

    Karthikeyan, Muthukumarasamy; Pandit, Deepak; Bhavasar, Arvind; Vyas, Renu

    2015-01-01

    The power of cloud computing and distributed computing has been harnessed to handle vast and heterogeneous data required to be processed in any virtual screening protocol. A cloud computing platorm ChemInfoCloud was built and integrated with several chemoinformatics and bioinformatics tools. The robust engine performs the core chemoinformatics tasks of lead generation, lead optimisation and property prediction in a fast and efficient manner. It has also been provided with some of the bioinformatics functionalities including sequence alignment, active site pose prediction and protein ligand docking. Text mining, NMR chemical shift (1H, 13C) prediction and reaction fingerprint generation modules for efficient lead discovery are also implemented in this platform. We have developed an integrated problem solving cloud environment for virtual screening studies that also provides workflow management, better usability and interaction with end users using container based virtualization, OpenVz.

  19. HExpoChem: a systems biology resource to explore human exposure to chemicals

    DEFF Research Database (Denmark)

    Taboureau, Olivier; Jacobsen, Ulrik Plesner; Kalhauge, Christian Gram

    2013-01-01

    of computational biology approaches are needed to assess the health risks of chemical exposure. Here we present HExpoChem, a tool based on environmental chemicals and their bioactivities on human proteins with the objective of aiding the qualitative exploration of human exposure to chemicals. The chemical......Summary: Humans are exposed to diverse hazardous chemicals daily. Although an exposure to these chemicals is suspected to have adverse effects on human health, mechanistic insights into how they interact with the human body are still limited. Therefore, acquisition of curated data and development......–protein interactions have been enriched with a quality-scored human protein–protein interaction network, a protein–protein association network and a chemical–chemical interaction network, thus allowing the study of environmental chemicals through formation of protein complexes and phenotypic outcomes enrichment...

  20. Mixed Waste Treatment Using the ChemChar Thermolytic Detoxification Technique

    Energy Technology Data Exchange (ETDEWEB)

    Kuchynka, D.J.

    1997-01-01

    This R and D program addresses the treatment of mixed waste employing the ChemChar Thermolytic Detoxification process. Surrogate mixed waste streams will be treated in a four inch diameter, continuous feed, adiabatic reactor with the goal of meeting all regulatory treatment levels for the contaminants in the surrogates with the concomitant production of contaminant free by-products. Successful completion of this program will show that organic contaminants in mixed waste surrogates will be converted to a clean, energy rich synthesis gas capable of being used, without further processing, for power or heat generation. The inorganic components in the surrogates will be found to be adsorbed on a macroporous coal char activated carbon substrate which is mixed with the waste prior to treatment. These contaminants include radioactive metal surrogate species, RCRA hazardous metals and any acid gases formed during the treatment process. The program has three main tasks that will be performed to meet the above objectives. The first task is the design and construction of the four inch reactor at Mirage Systems in Sunnyvale, CA. The second task is production and procurement of the activated carbon char employed in the ChemChartest runs and identification of two surrogate mixed wastes. The last task is testing and operation of the reactor on char/surrogate waste mixtures to be performed at the University of Missouri. The deliverables for the project are a Design Review Report, Operational Test Plan, Topical Report and Final Report. This report contains only the results of the design and construction carbon production-surrogate waste identification tasks.Treatment of the surrogate mixed wastes has just begun and will not be reported in this version of the Final Report. The latter will be reported in the final version of the Final Report.

  1. Mixed Waste Treatment Using the ChemChar Thermolytic Detoxification Technique

    International Nuclear Information System (INIS)

    Kuchynka, D.J.

    1997-01-01

    This R and D program addresses the treatment of mixed waste employing the ChemChar Thermolytic Detoxification process. Surrogate mixed waste streams will be treated in a four inch diameter, continuous feed, adiabatic reactor with the goal of meeting all regulatory treatment levels for the contaminants in the surrogates with the concomitant production of contaminant free by-products. Successful completion of this program will show that organic contaminants in mixed waste surrogates will be converted to a clean, energy rich synthesis gas capable of being used, without further processing, for power or heat generation. The inorganic components in the surrogates will be found to be adsorbed on a macroporous coal char activated carbon substrate which is mixed with the waste prior to treatment. These contaminants include radioactive metal surrogate species, RCRA hazardous metals and any acid gases formed during the treatment process. The program has three main tasks that will be performed to meet the above objectives. The first task is the design and construction of the four inch reactor at Mirage Systems in Sunnyvale, CA. The second task is production and procurement of the activated carbon char employed in the ChemChartest runs and identification of two surrogate mixed wastes. The last task is testing and operation of the reactor on char/surrogate waste mixtures to be performed at the University of Missouri. The deliverables for the project are a Design Review Report, Operational Test Plan, Topical Report and Final Report. This report contains only the results of the design and construction carbon production-surrogate waste identification tasks.Treatment of the surrogate mixed wastes has just begun and will not be reported in this version of the Final Report. The latter will be reported in the final version of the Final Report

  2. Viral vectors for gene modification of plants as chem/bio sensors.

    Energy Technology Data Exchange (ETDEWEB)

    Manginell, Monica; Harper, Jason C.; Arango, Dulce C.; Brozik, Susan Marie; Dolan, Patricia L.

    2006-11-01

    Chemical or biological sensors that are specific, sensitive, and robust allowing intelligence gathering for verification of nuclear non-proliferation treaty compliance and detouring production of weapons of mass destruction are sorely needed. Although much progress has been made in the area of biosensors, improvements in sensor lifetime, robustness, and device packaging are required before these devices become widely used. Current chemical and biological detection and identification techniques require less-than-covert sample collection followed by transport to a laboratory for analysis. In addition to being expensive and time consuming, results can often be inconclusive due to compromised sample integrity during collection and transport. We report here a demonstration of a plant based sensor technology which utilizes mature and seedling plants as chemical sensors. One can envision genetically modifying native plants at a site of interest that can report the presence of specific toxins or chemicals. In this one year project we used a developed inducible expression system to show the feasibility of plant sensors. The vector was designed as a safe, non-infectious vector which could be used to invade, replicate, and introduce foreign genes into mature host plants that then allow the plant to sense chem/bio agents. The genes introduced through the vector included a reporter gene that encodes for green fluorescent protein (GFP) and a gene that encodes for a mammalian receptor that recognizes a chemical agent. Specifically, GFP was induced by the presence of 17-{beta}-Estradiol (estrogen). Detection of fluorescence indicated the presence of the target chemical agent. Since the sensor is a plant, costly device packaging development or manufacturing of the sensor were not required. Additionally, the biological recognition and reporting elements are maintained in a living, natural environment and therefore do not suffer from lifetime disadvantages typical of most biosensing

  3. Conformational Study of DNA Sugars: from the Gas Phase to Solution

    Science.gov (United States)

    Uriarte, Iciar; Vallejo-López, Montserrat; Cocinero, Emilio J.; Corzana, Francisco; Davis, Benjamin G.

    2017-06-01

    Sugars are versatile molecules that play a variety of roles in the organism. For example, they are important in energy storage processes or as structural scaffolds. Here, we focus on the monosaccharide present in DNA by addressing the conformational and puckering properties in the gas phase of α- and β-methyl-2-deoxy-ribofuranoside and α- and β-methyl-2-deoxy-ribopiranoside. Other sugars have been previously studied in the gas phase The work presented here stems from a combination of chemical synthesis, ultrafast vaporization methods, supersonic expansions, microwave spectroscopy (both chirped-pulsed and Balle-Flygare cavity-based spectrometers) and NMR spectroscopy. Previous studies in the gas phase had been performed on 2-deoxyribose, but only piranose forms were detected. However, thanks to the combination of these techniques, we have isolated and characterized for the first time the conformational landscape of the sugar present in DNA in its biologically relevant furanose form. Our gas phase study serves as a probe of the conformational preferences of these biomolecules under isolation conditions. Thanks to the NMR experiments, we can characterize the favored conformations in solution and extract the role of the solvent in the structure and puckering of the monosaccharides. E. J. Cocinero, A. Lesarri, P. Écija, F. J. Basterretxea, J.-U. Grabow, J. A. Fernández, F. Castaño, Angew. Chem. Int. Edit. 2012, 51, 3119. P. Écija, I. Uriarte, L. Spada, B. G. Davis, W. Caminati, F. J. Basterretxea, A. Lesarri, E. J. Cocinero, Chem. Commun. 2016, 52, 6241. I. Peña, E. J. Cocinero, C. Cabezas, A. Lesarri, S. Mata, P. Écija, A. M. Daly, Á. Cimas, C. Bermúdez, F. J. Basterretxea, S. Blanco, J. A. Fernández, J. C. López, F. Castaño, J. L. Alonso, Angew. Chem. Int. Edit. 2013, 52, 11840.

  4. Upgrading from the Dicon Wiring Management system to IntEC at the Gentilly 2 station

    International Nuclear Information System (INIS)

    Theoret, P.A.

    1995-01-01

    The General Electric DICON Wiring Management system supplied to HQ during the construction of G2 is currently being replaced by the stand-alone version of the IntEC software developed by AECL. The reasons for replacing DICON and choosing lntEC are discussed. The different aspects of the two year DICON data conversion project are presented with the problems encountered and the means that were taken to resolve the problems. lntEC has shown our DICON data to be considerably more deficient than we had thought. This has increased the cost and the duration of the conversion process. However, correcting the errors during the conversion process provides us with much more accurate data. This should be viewed as an investment in configuration management. Many potential causes of future errors and potentially critical path delays have been removed. We have chosen to document the detailed procedures for the use of lntEC in our plant using a Windows Help File compiler. This also has been found to be extremely useful as a training tool as well as providing on-line help. The DICON data conversion into lntEC will not be completed until 1996. lntEC is not perfect. However, from what we have up to now, we are satisfied with the conviviality and efficiency of lntEC and with AECL's diligence in constantly aspiring in making it a better product. (author)

  5. L'effet pro-concurrentiel de l'intégration européenne:

    DEFF Research Database (Denmark)

    Bellone, Flora; Musso, Patrick; Nesta, Lionel

    En situation de concurrence pure et parfaite, les décisions par les entreprises de quantité produites et d'utilisation des facteurs s'effectuent en égalisant le prix du marché de bien final avec le coût marginal. En situation de concurrence imparfaite, cette égalisation n'est plus respectée, les...... firmes ayant intérêt d'utiliser leur pouvoir de marché pour fixer un prix au-delà de leur coût marginal. Dans cet article, nous mesurons les taux de marge, définis comme l'écart en pourcentage entre le prix de vente et le coût marginal, à partir de données d'entreprises pour 14 industries manufacturières...... françaises de 1986 à 2004. Nous observons que le taux de marge moyen, sur l'ensemble de la période et sur l'ensemble des industries, est de 13,8%, ce qui est légèrement supérieur au Royaume-Uni.  Nous trouvons que la mise en place du marché commun a conduit à une diminution de 4 à 5% des marges, alors que l...

  6. Sujet de droit et sujet d’intérêt : Montesquieu lu par Foucault

    Directory of Open Access Journals (Sweden)

    Céline Spector

    2007-04-01

    Full Text Available Dans les cours au Collège de France réunis dans Naissance de la biopolitique, Foucault soutient qu’une science économico-juridique est rigoureusement impossible. Or cette thèse radicale mérite discussion, à partir d’un auteur trop souvent ignoré des historiens de la genèse de l’économie politique. Montesquieu, à sa façon, contribue à la constitution de ce savoir économico-juridique, susceptible de penser ensemble sujet d’intérêt et sujet de droit. L’esprit de cette étude ne sera pas de critiquer Foucault en montrant que Montesquieu ne « rentre » pas dans l’opposition de ses paradigmes, mais plutôt de tenter de mesurer l’originalité d’une pensée qui conçoit des échanges entre propriété et liberté qui ont pour effet d’unifier rationalité économique et rationalité juridique.

  7. Photoelectron Spectroscopy Study of [Ta2B6]-: a Hexagonal Bipyramdial Cluster

    Science.gov (United States)

    Jian, Tian; Li, Weili; Romanescu, Constantin; Wang, Lai-Sheng

    2014-06-01

    It has been a long-sought goal in cluster science to discover stable atomic clusters as building blocks for cluster-assembled nanomaterials, as exemplified by the fullerenes and their subsequent bulk syntheses.[1,2] Clusters have also been considered as models to understand bulk properties, providing a bridge between molecular and solid-state chemistry.[3] Herein we report a joint photoelectron spectroscopy and theoretical study on the [Ta2B6]- and [Ta2B6] clusters.[4] The photoelectron spectrum of [Ta2B6]- displays a simple spectral pattern and a large HOMO-LUMO gap, suggesting its high symmetry. Theoretical calculations show that both the neutral and anion are D6h pyramidal. The chemical bonding analyses for [Ta2B6] revealed the nature of the B6 and Ta interactions and uncovered strong covalent bonding between B6 and Ta. The D6h-[TaB6Ta] gaseous cluster is reminiscent of the structural pattern in the ReB6X6Re core in the [(Cp*Re)2B6H4Cl2] and the TiB6Ti motif in the newly synthesized Ti7Rh4Ir2B8 solid-state compound.[5,6] The current work provides an intrinsic link between a gaseous cluster and motifs for solid materials. Continued investigations of the transition-metal boron clusters may lead to the discovery of new structural motifs involving pure boron clusters for the design of novel boride materials. Reference [1] H.W. Kroto, J. R. Heath, S. C. OBrien, R. F. Curl, R. E. Smalley, Nature 1985, 318, 162 - 163. [2] W. Krtschmer, L. D. Lamb, K. Fostiropoulos, D. R. Huffman, Nature 1990, 347, 354 - 358. [3] T. P. Fehlner, J.-F. Halet, J.-Y. Saillard, Molecular Clusters: A Bridge to Solid-State Chemitry, Cambridge University Press, UK, 2007. [4] W. L. Li, L. Xie, T. Jian, C. Romanescu, X. Huang, L.-S. Wang, Angew. Chem. Int. Ed. 2014, 126, 1312 - 1316. [5] B. Le Guennic, H. Jiao, S. Kahlal, J.-Y. Saillard, J.-F. Halet, S. Ghosh, M. Shang, A. M. Beatty, A. L. Rheingold, T. P. Fehlner, J. Am. Chem. Soc. 2004, 126, 3203 - 3217. [6] B. P. T. Fokwa, M. Hermus, Angew

  8. GeoInt: the first macroseismic intensity database for the Republic of Georgia

    Science.gov (United States)

    Varazanashvili, O.; Tsereteli, N.; Bonali, F. L.; Arabidze, V.; Russo, E.; Pasquaré Mariotto, F.; Gogoladze, Z.; Tibaldi, A.; Kvavadze, N.; Oppizzi, P.

    2018-01-01

    Our work is intended to present the new macroseismic intensity database for the Republic of Georgia—hereby named GeoInt—which includes earthquakes from the historical (from 1250 B.C. onwards) to the instrumental era. Such database is composed of 111 selected earthquakes and related 3944 intensity data points (IDPs) for 1509 different localities, reported in the Medvedev-Sponheuer-Karnik scale (MSK). Regarding the earthquakes, the M S is in the 3.3-7 range and the depth is in the 2-36 km range. The entire set of IDPs is characterized by intensities ranging from 2-3 to 9-10 and covers an area spanning from 39.508° N to 45.043° N in a N-S direction and from 37.324° E to 48.500° E in an E-W direction, with some of the IDPs located outside the Georgian border, in the (i) Republic of Armenia, (ii) Russian Federation, (iii) Republic of Turkey, and (iv) Republic of Azerbaijan. We have revised each single IDP and have reevaluated and homogenized intensity values to the MSK scale. In particular, regarding the whole set of 3944 IDPs, 348 belong to the Historical era (pre-1900) and 3596 belong to the instrumental era (post-1900). With particular regard to the 3596 IDPs, 105 are brand new (3%), whereas the intensity values for 804 IDPs have been reevaluated (22%); for 2687 IDPs (75%), intensities have been confirmed from previous interpretations. We introduce this database as a key input for further improvements in seismic hazard modeling and seismic risk calculation for this region, based on macroseismic intensity; we report all the 111 earthquakes with available macroseismic information. The GeoInt database is also accessible online at http://www.enguriproject.unimib.it and will be kept updated in the future.

  9. ChemCam results from the Shaler outcrop in Gale crater, Mars

    Science.gov (United States)

    Anderson, Ryan B.; Bridges, J.C.; Williams, A.; Edgar, L.; Ollila, A.; Williams, J.; Nachon, Marion; Mangold, N.; Fisk, M.; Schieber, J.; Gupta, S.; Dromart, G.; Wiens, R.; Le Mouélic, Stéphane; Forni, O.; Lanza, N.; Mezzacappa, Alissa; Sautter, V.; Blaney, D.; Clark, B.; Clegg, S.; Gasnault, O.; Lasue, J.; Léveillé, Richard; Lewin, E.; Lewis, K.W.; Maurice, S.; Newsom, H.; Schwenzer, S.P.; Vaniman, D.

    2015-01-01

    The ChemCam campaign at the fluvial sedimentary outcrop “Shaler” resulted in observations of 28 non-soil targets, 26 of which included active laser induced breakdown spectroscopy (LIBS), and all of which included Remote Micro-Imager (RMI) images. The Shaler outcrop can be divided into seven facies based on grain size, texture, color, resistance to erosion, and sedimentary structures. The ChemCam observations cover Facies 3 through 7. For all targets, the majority of the grains were below the limit of the RMI resolution, but many targets had a portion of resolvable grains coarser than ∼0.5 mm. The Shaler facies show significant scatter in LIBS spectra and compositions from point to point, but several key compositional trends are apparent, most notably in the average K2O content of the observed facies. Facies 3 is lower in K2O than the other facies and is similar in composition to the “snake,” a clastic dike that occurs lower in the Yellowknife Bay stratigraphic section. Facies 7 is enriched in K2O relative to the other facies and shows some compositional and textural similarities to float rocks near Yellowknife Bay. The remaining facies (4, 5, and 6) are similar in composition to the Sheepbed and Gillespie Lake members, although the Shaler facies have slightly elevated K2O and FeOT. Several analysis points within Shaler suggest the presence of feldspars, though these points have excess FeOT which suggests the presence of Fe oxide cement or inclusions. The majority of LIBS analyses have compositions which indicate that they are mixtures of pyroxene and feldspar. The Shaler feldspathic compositions are more alkaline than typical feldspars from shergottites, suggesting an alkaline basaltic source region, particularly for the K2O-enriched Facies 7. Apart from possible iron-oxide cement, there is little evidence for chemical alteration at Shaler, although calcium-sulfate veins comparable to those observed lower in the stratigraphic section are present. The

  10. Numerical simulation for regional ozone concentrations: A case study by weather research and forecasting/chemistry (WRF/Chem) model

    Energy Technology Data Exchange (ETDEWEB)

    Habib Al Razi, Khandakar Md; Hiroshi, Moritomi [Environmental and Renewable Energy System, Graduate School of Engineering, Gifu University, 1-1 Yanagido, Gifu City, 501-1193 (Japan)

    2013-07-01

    The objective of this research is to better understand and predict the atmospheric concentration distribution of ozone and its precursor (in particular, within the Planetary Boundary Layer (Within 110 km to 12 km) over Kasaki City and the Greater Tokyo Area using fully coupled online WRF/Chem (Weather Research and Forecasting/Chemistry) model. In this research, a serious and continuous high ozone episode in the Greater Tokyo Area (GTA) during the summer of 14–18 August 2010 was investigated using the observation data. We analyzed the ozone and other trace gas concentrations, as well as the corresponding weather conditions in this high ozone episode by WRF/Chem model. The simulation results revealed that the analyzed episode was mainly caused by the impact of accumulation of pollution rich in ozone over the Greater Tokyo Area. WRF/Chem has shown relatively good performance in modeling of this continuous high ozone episode, the simulated and the observed concentrations of ozone, NOx and NO2 are basically in agreement at Kawasaki City, with best correlation coefficients of 0.87, 0.70 and 0.72 respectively. Moreover, the simulations of WRF/Chem with WRF preprocessing software (WPS) show a better agreement with meteorological observations such as surface winds and temperature profiles in the ground level of this area. As a result the surface ozone simulation performances have been enhanced in terms of the peak ozone and spatial patterns, whereas WRF/Chem has been succeeded to generate meteorological fields as well as ozone, NOx, NO2 and NO.

  11. The ChemCam Instrument Suite on the Mars Science Laboratory (MSL) Rover: Body Unit and Combined System Tests

    International Nuclear Information System (INIS)

    Wiens, Roger C.; Barraclough, Bruce; Barkley, Walter C.; Bender, Steve; Bernardin, John; Bultman, Nathan; Clanton, Robert C.; Clegg, Samuel; Delapp, Dorothea; Dingler, Robert; Enemark, Don; Flores, Mike; Hale, Thomas; Lanza, Nina; Lasue, Jeremie; Latino, Joseph; Little, Cynthia; Morrison, Leland; Nelson, Tony; Romero, Frank; Salazar, Steven; Stiglich, Ralph; Storms, Steven; Trujillo, Tanner; Ulibarri, Mike; Vaniman, David; Whitaker, Robert; Witt, James; Maurice, Sylvestre; Bouye, Marc; Cousin, Agnes; Cros, Alain; D'Uston, Claude; Forni, Olivier; Gasnault, Olivier; Kouach, Driss; Lasue, Jeremie; Pares, Laurent; Poitrasson, Franck; Striebig, Nicolas; Thocaven, Jean-Jacques; Saccoccio, Muriel; Perez, Rene; Bell, James F. III; Hays, Charles; Blaney, Diana; DeFlores, Lauren; Elliott, Tom; Kan, Ed; Limonadi, Daniel; Lindensmith, Chris; Miller, Ed; Reiter, Joseph W.; Roberts, Tom; Simmonds, John J.; Warner, Noah; Blank, Jennifer; Bridges, Nathan; Cais, Phillippe; Clark, Benton; Cremers, David; Dyar, M. Darby; Fabre, Cecile; Herkenhoff, Ken; Kirkland, Laurel; Landis, David; Langevin, Yves; Lanza, Nina; Newsom, Horton; Ollila, Ann; LaRocca, Frank; Ott, Melanie; Mangold, Nicolas; Manhes, Gerard; Mauchien, Patrick; Blank, Jennifer; McKay, Christopher; Mooney, Joe; Provost, Cheryl; Morris, Richard V.; Sautter, Violaine; Sautter, Violaine; Waterbury, Rob; Wong-Swanson, Belinda; Barraclough, Bruce; Bender, Steve; Vaniman, David

    2012-01-01

    The ChemCam instrument suite on the Mars Science Laboratory (MSL) rover Curiosity provides remote compositional information using the first laser-induced breakdown spectrometer (LIBS) on a planetary mission, and provides sample texture and morphology data using a remote micro-imager (RMI). Overall, ChemCam supports MSL with five capabilities: remote classification of rock and soil characteristics; quantitative elemental compositions including light elements like hydrogen and some elements to which LIBS is uniquely sensitive (e.g., Li, Be, Rb, Sr, Ba); remote removal of surface dust and depth profiling through surface coatings; context imaging; and passive spectroscopy over the 240-905 nm range. ChemCam is built in two sections: The mast unit, consisting of a laser, telescope, RMI, and associated electronics, resides on the rover's mast, and is described in a companion paper. ChemCam's body unit, which is mounted in the body of the rover, comprises an optical de-multiplexer, three spectrometers, detectors, their coolers, and associated electronics and data handling logic. Additional instrument components include a 6 m optical fiber which transfers the LIBS light from the telescope to the body unit, and a set of onboard calibration targets. ChemCam was integrated and tested at Los Alamos National Laboratory where it also underwent LIBS calibration with 69 geological standards prior to integration with the rover. Post-integration testing used coordinated mast and instrument commands, including LIBS line scans on rock targets during system-level thermal-vacuum tests. In this paper we describe the body unit, optical fiber, and calibration targets, and the assembly, testing, and verification of the instrument prior to launch. (authors)

  12. Mise au point de la protection intégrée du colza : exemple du phoma (Leptosphaeria maculans

    Directory of Open Access Journals (Sweden)

    Aubertot Jean-Noël

    2003-05-01

    Full Text Available En France, le phoma est considéré comme la maladie la plus préoccupante du colza. Il n’existe aucune méthode de lutte à la fois efficace, rentable et respectueuse de l’environnement. Il apparaît donc nécessaire de développer la lutte intégrée de la culture contre cette maladie. Cette communication présente les résultats d’un programme de recherche visant à analyser et à modéliser les effets des systèmes de culture sur le développement de la maladie. Des pistes concrètes pour la mise en oeuvre de la lutte intégrée contre le phoma sont proposées.

  13. La protección jurídica del artista intérprete o ejecutante

    Directory of Open Access Journals (Sweden)

    Carmen Logreira

    2010-05-01

    Full Text Available El trabajo tiene como finalidad realizar un estudio de derecho comparadoentre los países de Iberoamérica, que permita determinar la existencia de regíme- nes integrados para la protección de los artistas intérpretes o ejecutantes. Se llevó a cabo a través de un análisis al sujeto y objeto del derecho y de las diversas facul- tades otorgadas a los artistas intérpretes o ejecutantes sobre su interpretación o ejecución, contempladas en los instrumentos del derecho, a saber: a través de las distintas leyes en donde se hace referencia a los mismos. La conclusión a la que se llegó es que en la región iberoamericana se protege de forma integral al artista in-térprete o ejecutante.

  14. Intégration des TIC dans la gouvernance locale au Sénégal | IDRC ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Intégration des TIC dans la gouvernance locale au Sénégal. Ce projet s'inscrit dans le contexte de la mise en oeuvre du plan d'action du Somment mondial sur la société de l'information (SMSI). Ce plan met l'accent entre autres sur la nécessité d'un partenariat public-privé pour permettre aux collectivités africaines un ...

  15. L'initiative Samdrup Jongkhar, un modèle de développement intégré ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    La Samdrup Jongkhar Initiative est un projet que la société civile a lancé dans le district du même nom, dans le but de favoriser un développement écologiquement responsable, en harmonie avec la philosophie holistique du Bhoutan qui vise à intégrer idéaux sociaux, économiques, culturels et environnementaux.

  16. Exon sequence requirements for excision in vivo of the bacterial group II intron RmInt1

    Directory of Open Access Journals (Sweden)

    Toro Nicolás

    2011-05-01

    Full Text Available Abstract Background Group II intron splicing proceeds through two sequential transesterification reactions in which the 5' and 3'-exons are joined together and the lariat intron is released. The intron-encoded protein (IEP assists the splicing of the intron in vivo and remains bound to the excised intron lariat RNA in a ribonucleoprotein particle (RNP that promotes intron mobility. Exon recognition occurs through base-pairing interactions between two guide sequences on the ribozyme domain dI known as EBS1 and EBS2 and two stretches of sequence known as IBS1 and IBS2 on the 5' exon, whereas the 3' exon is recognized through interaction with the sequence immediately upstream from EBS1 [(δ-δ' interaction (subgroup IIA] or with a nucleotide [(EBS3-IBS3 interaction (subgroup IIB and IIC] located in the coordination-loop of dI. The δ nucleotide is involved in base pairing with another intron residue (δ' in subgroup IIB introns and this interaction facilitates base pairing between the 5' exon and the intron. Results In this study, we investigated nucleotide requirements in the distal 5'- and 3' exon regions, EBS-IBS interactions and δ-δ' pairing for excision of the group IIB intron RmInt1 in vivo. We found that the EBS1-IBS1 interaction was required and sufficient for RmInt1 excision. In addition, we provide evidence for the occurrence of canonical δ-δ' pairing and its importance for the intron excision in vivo. Conclusions The excision in vivo of the RmInt1 intron is a favored process, with very few constraints for sequence recognition in both the 5' and 3'-exons. Our results contribute to understand how group II introns spread in nature, and might facilitate the use of RmInt1 in gene targeting.

  17. Intégration et coopération régionales en Afrique de l'Ouest | CRDI ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Épuisé. 406 pages. e-ISBN : 1552502988. Téléchargez le PDF · Téléchargez le cyberlivre. Cet ouvrage constate l'échec de l'intégration et de la coopération régionales en Afrique de l'Ouest et en analyse les raisons. Simultanément, il explore certaines des options permettant d'envisager la revitalisation de ce processus.

  18. 107 Etude des facteurs de variation des prix d'intérêt des matières ...

    African Journals Online (AJOL)

    DELL

    Imen BELHADJ SLIMEN et Taha NAJAR. Etude des facteurs de variation des prix d'intérêt des matières premières de substitution utilisées dans les aliments concentrés des animaux d'élevage. Imen BELHADJ SLIMEN1,2* et Taha NAJAR1,2. 1Institut National Agronomique de Tunisie, Département Ressources Animales, ...

  19. Intégration de la dimension genre à la lutte contre la pauvreté et ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Intégration de la dimension genre à la lutte contre la pauvreté et objectifs du millénaire pour le développement : Manuel à l'intention des instances de décision ... IDRC is pleased to announce a new funding opportunity aimed at fostering effective, long-term climate action to reduce social inequality, promote greater gender ...

  20. Création d'outils pour la mesure de l'intégration des technologies de ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    En outre, on sait très peu de choses au sujet de la manière dont les technologies de l'information et de la communication (TIC) sont intégrées en classe. En collaborant avec ... La connaissance des pratiques exemplaires - ce qui fonctionne et ce qui ne fonctionne pas - s'améliorera considérablement. Cette connaissance ...

  1. Création d'outils pour la mesure de l'intégration des technologies de ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Création d'outils pour la mesure de l'intégration des technologies de l'information et de la communication en éducation. Depuis quelques années, plusieurs ... Colombia, Mexico, Peru, Uruguay. Project Leader. Susana Martínez Restrepo. Institution. Fundación para la Educación Superior y el Desarrollo. Institution Country.

  2. Gestion intégrée de l'eau urbaine et rurale pour une adaptation ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Ce projet de recherche permettra à deux villes indiennes de taille moyenne et à leurs bassins de passer à une approche de gestion de l'eau intégrée et résistante aux changements climatiques, ce qui assurera une meilleure sécurité hydrique aux résidents. Manque de sécurité hydrique en Inde Les villes de l'Asie du Sud ...

  3. Intégration régionale et réduction de la pauvreté

    International Development Research Centre (IDRC) Digital Library (Canada)

    3 juin 2012 ... L'intégration régionale comme premier pas vers l'accès au marché mondial ? Puisque la libéralisation des échanges a pour effet de réduire les recettes tirées des droits de douane et des taxes, il s'ensuit une diminution des ressources nécessaires aux investissements publics. Les pays moins développés ...

  4. Intégration systématique de l'évaluation (théorie et pratique) au ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Intégration systématique de l'évaluation (théorie et pratique) au MOAN en utilisant la cartographie des incidences comme point d'insertion. Partout dans le monde, l'offre et la demande de suivi et d'évaluation de qualité ne cessent de croître. Au Moyen-Orient et en Afrique du Nord (région MOAN), cependant, l'une et l'autre ...

  5. Modelling Poly-Aromatic Hydrocarbons "online" with the GEOS-Chem Europe and Asia regional models.

    Science.gov (United States)

    Ivatt, P.; Evans, M. J.

    2017-12-01

    Poly-Aromatic Hydrocarbons (PAHs) are carcinogens and so are restricted by international treaties. PAHs are mainly emitted into the atmosphere by domestic (heating and cooking), natural (forest fires burning), as well as some industrial processes (coke ovens). PAHs partition between the gas and particle phase (notably carbonaceous particles) based on their volatility. In recent years, interest has turned to the possible health effects of their oxidation products (both nitrogenated and oxygenated) as it has been suggested that these oxidation products may be even more carcinogenic than the parent PAHs. To increase our understanding of the processes controlling the regional concentrations of PAHs and their oxidation products an "online" PAH model has been developed within the GEOS-Chem framework. This provides for the representation of the coupled aerosol/gas phase chemistry of the parent PAH and its secondary oxidation products. Benzo[a]pyrene is used as an exemplar but the methodology is flexible and the approach can be used for any PAH species. Comparisons are made with observations and the sources of variability discussed.

  6. Recalibration of the Mars Science Laboratory ChemCam instrument with an expanded geochemical database

    Science.gov (United States)

    Clegg, Samuel M.; Wiens, Roger C.; Anderson, Ryan; Forni, Olivier; Frydenvang, Jens; Lasue, Jeremie; Cousin, Agnes; Payre, Valerie; Boucher, Tommy; Dyar, M. Darby; McLennan, Scott M.; Morris, Richard V.; Graff, Trevor G.; Mertzman, Stanley A; Ehlmann, Bethany L.; Belgacem, Ines; Newsom, Horton E.; Clark, Ben C.; Melikechi, Noureddine; Mezzacappa, Alissa; McInroy, Rhonda E.; Martinez, Ronald; Gasda, Patrick J.; Gasnault, Olivier; Maurice, Sylvestre

    2017-01-01

    The ChemCam Laser-Induced Breakdown Spectroscopy (LIBS) instrument onboard the Mars Science Laboratory (MSL) rover Curiosity has obtained > 300,000 spectra of rock and soil analysis targets since landing at Gale Crater in 2012, and the spectra represent perhaps the largest publicly-available LIBS datasets. The compositions of the major elements, reported as oxides (SiO2, TiO2, Al2O3, FeOT, MgO, CaO, Na2O, K2O), have been re-calibrated using a laboratory LIBS instrument, Mars-like atmospheric conditions, and a much larger set of standards (408) that span a wider compositional range than previously employed. The new calibration uses a combination of partial least squares (PLS1) and Independent Component Analysis (ICA) algorithms, together with a calibration transfer matrix to minimize differences between the conditions under which the standards were analyzed in the laboratory and the conditions on Mars. While the previous model provided good results in the compositional range near the average Mars surface composition, the new model fits the extreme compositions far better. Examples are given for plagioclase feldspars, where silicon was significantly over-estimated by the previous model, and for calcium-sulfate veins, where silicon compositions near zero were inaccurate. The uncertainties of major element abundances are described as a function of the abundances, and are overall significantly lower than the previous model, enabling important new geochemical interpretations of the data.

  7. Ultrafine particles from power plants: Evaluation of WRF-Chem simulations with airborne measurements

    Science.gov (United States)

    Forkel, Renate; Junkermann, Wolfgang

    2017-04-01

    Ultrafine particles (UFP, particles with a diameter health and have a potential effect on climate as their presence affects the number concentration of cloud condensation nuclei. Despite of the possibly hazardous effects no regulations exist for this size class of ambient air pollution particles. While ground based continuous measurements of UFP are performed in Germany at several sites (e.g. the German Ultrafine Aerosol Network GUAN, Birmili et al. 2016, doi:10.5194/essd-8-355-2016) information about the vertical distribution of UFP within the atmospheric boundary layer is only scarce. This gap has been closed during the last years by regional-scale airborne surveys for UFP concentrations and size distributions over Germany (Junkermann et al., 2016, doi: 10.3402/tellusb.v68.29250) and Australia (Junkermann and Hacker, 2015, doi: 10.3402/tellusb.v67.25308). Power stations and refineries have been identified as a major source of UFP in Germany with observed particle concentrations > 50000 particles cm-3 downwind of these elevated point sources. Nested WRF-Chem simulations with 2 km grid width for the innermost domain are performed with UFP emission source strengths derived from the measurements in order to study the advection and vertical exchange of UFP from power plants near the Czech and Polish border and their impact on planetary boundary layer particle patterns. The simulations are evaluated against the airborne observations and the downward mixing of the UFP from the elevated sources is studied.

  8. Radiative effects of black carbon aerosols on Indian monsoon: a study using WRF-Chem model

    Science.gov (United States)

    Soni, Pramod; Tripathi, Sachchida Nand; Srivastava, Rajesh

    2018-04-01

    The Weather Research and Forecasting model with Chemistry (WRF-Chem) is utilized to examine the radiative effects of black carbon (BC) aerosols on the Indian monsoon, for the year 2010. Five ensemble simulations with different initial conditions (1st to 5th December, 2009) were performed and simulation results between 1st January, 2010 to 31st December, 2010 were used for analysis. Most of the BC which stays near the surface during the pre-monsoon season gets transported to higher altitudes with the northward migration of the Inter Tropical Convergence Zone (ITCZ) during the monsoon season. In both the seasons, strong negative SW anomalies are present at the surface along with positive anomalies in the atmosphere, which results in the surface cooling and lower tropospheric heating, respectively. During the pre-monsoon season, lower troposphere heating causes increased convection and enhanced meridional wind circulation, bringing moist air from Indian Ocean and Bay of Bengal to the North-East India, leading to increased rainfall there. However, during the monsoon season, along with cooling over the land regions, a warming over the Bay of Bengal is simulated. This differential heating results in an increased westerly moisture flux anomaly over central India, leading to increased rainfall over northern parts of India but decreased rainfall over southern parts. Decreased rainfall over southern India is also substantiated by the presence of increased evaporation over Bay of Bengal and decrease over land regions.

  9. Handheld highly selective plasmonic chem/biosensor using engineered binding proteins for extreme conformational changes

    Science.gov (United States)

    Kosciolek, Derek J.; Sonar, Ajay; Lepak, Lori A.; Schnatz, Peter; Bendoym, Igor; Brown, Mia C.; Koder, Ronald L.; Crouse, David T.

    2017-08-01

    In this project we develop a handheld, portable, highly selective and sensitive chem/biosensor that has potential applications in both airborne and water-based environmental sensing. The device relies on a plasmonic chip of subwavelength-scale periodic gold rods engineered to resonate in the near infrared. The chip is functionalized with a novel class of proteins that exhibit large conformational changes upon binding to a specific target analyte. The subsequent change in local refractive index near the surface of the gold is one to two orders of magnitude greater than current conventional methods, which produces a readily measurable 5 to 10 percent difference in light transmission. This allows us to forgo traditional, bulky tabletop setups in favor of a compact form factor. Using commercially available optics to construct a transmission-based optical train, measured changes in bulk refractive index are presented here. While synthesis of binding protein efforts are focused on heme as analyte for proof of concept validation, the functionalized protein can be engineered to pair with a wide variety of analytes with minimal alterations to the plasmonic chip or device design. Such flexibility allows for this device to potentially meet the needs of first responders and health care professionals in a multitude of scenarios.

  10. Modeling urban air pollution in Budapest using WRF-Chem model

    Science.gov (United States)

    Kovács, Attila; Leelőssy, Ádám; Lagzi, István; Mészáros, Róbert

    2017-04-01

    Air pollution is a major problem for urban areas since the industrial revolution, including Budapest, the capital and largest city of Hungary. The main anthropogenic sources of air pollutants are industry, traffic and residential heating. In this study, we investigated the contribution of major industrial point sources to the urban air pollution in Budapest. We used the WRF (Weather Research and Forecasting) nonhydrostatic mesoscale numerical weather prediction system online coupled with chemistry (WRF-Chem, version 3.6).The model was configured with three nested domains with grid spacings of 15, 5 and 1 km, representing Central Europe, the Carpathian Basin and Budapest with its surrounding area. Emission data was obtained from the National Environmental Information System. The point source emissions were summed in their respective cells in the second nested domain according to latitude-longitude coordinates. The main examined air pollutants were carbon monoxide (CO) and nitrogen oxides (NOx), from which the secondary compound, ozone (O3) forms through chemical reactions. Simulations were performed under different weather conditions and compared to observations from the automatic monitoring site of the Hungarian Air Quality Network. Our results show that the industrial emissions have a relatively weak role in the urban background air pollution, confirming the effect of industrial developments and regulations in the recent decades. However, a few significant industrial sources and their impact area has been demonstrated.

  11. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS.

    Science.gov (United States)

    Gramatica, Paola; Cassani, Stefano; Chirico, Nicola

    2014-05-15

    A database of environmentally hazardous chemicals, collected and modeled by QSAR by the Insubria group, is included in the updated version of QSARINS, software recently proposed for the development and validation of QSAR models by the genetic algorithm-ordinary least squares method. In this version, a module, named QSARINS-Chem, includes several datasets of chemical structures and their corresponding endpoints (physicochemical properties and biological activities). The chemicals are accessible in different ways (CAS, SMILES, names and so forth) and their three-dimensional structure can be visualized. Some of the QSAR models, previously published by our group, have been redeveloped using the free online software for molecular descriptor calculation, PaDEL-Descriptor. The new models can be easily applied for future predictions on chemicals without experimental data, also verifying the applicability domain to new chemicals. The QSAR model reporting format (QMRF) of these models is also here downloadable. Additional chemometric analyses can be done by principal component analysis and multicriteria decision making for screening and ranking chemicals to prioritize the most dangerous. Copyright © 2014 Wiley Periodicals, Inc.

  12. Development of Global Chemical Profiling for Quality Assessment of Ganoderma Species by ChemPattern Software

    Directory of Open Access Journals (Sweden)

    Hui Zhang

    2018-01-01

    Full Text Available Triterpenoids are the major secondary metabolites and active substances in Ganoderma, considered as the “marker compounds” for the chemical evaluation or standardization of Ganoderma. A response surface methodology was used to optimize the ultrasonic-assisted extraction of triterpenoids. The extraction rate was 7.338 ± 0.150 mg/g under the optimum conditions: 87% ethanol, ratio of solid to liquid (w : v 1 : 28, and ultrasound extraction time 36 min. Based on the high sensitivity and selectivity of HPLC-LTQ-Orbitrap-MSn, 24 components of triterpenoids were tentatively identified in the negative mode. Then, the global chemical profiling consisting of HPLC and TLC fingerprints generated by ChemPattern™ software was developed for evaluation of Ganoderma species. For fingerprint analysis, 11 peaks of triterpenoids were selected as the characteristic peaks to evaluate the similarities of different samples. The correlation coefficients of similarity were greater than 0.830. The cluster analysis showed a clear separation of three groups, and 11 peaks played key roles in differentiating these samples. The developed global chemical profiling method could be applied for rapid evaluation, quality control, and authenticity identification of Ganoderma and other herbal medicines.

  13. Preliminary performance assessment of biotoxin detection for UWS applications using a MicroChemLab device.

    Energy Technology Data Exchange (ETDEWEB)

    VanderNoot, Victoria A.; Haroldsen, Brent L.; Renzi, Ronald F.; Shokair, Isaac R.

    2010-03-01

    In a multiyear research agreement with Tenix Investments Pty. Ltd., Sandia has been developing field deployable technologies for detection of biotoxins in water supply systems. The unattended water sensor or UWS employs microfluidic chip based gel electrophoresis for monitoring biological analytes in a small integrated sensor platform. This instrument collects, prepares, and analyzes water samples in an automated manner. Sample analysis is done using the {mu}ChemLab{trademark} analysis module. This report uses analysis results of two datasets collected using the UWS to estimate performance of the device. The first dataset is made up of samples containing ricin at varying concentrations and is used for assessing instrument response and detection probability. The second dataset is comprised of analyses of water samples collected at a water utility which are used to assess the false positive probability. The analyses of the two sets are used to estimate the Receiver Operating Characteristic or ROC curves for the device at one set of operational and detection algorithm parameters. For these parameters and based on a statistical estimate, the ricin probability of detection is about 0.9 at a concentration of 5 nM for a false positive probability of 1 x 10{sup -6}.

  14. Source apportionment of atmospheric mercury pollution in China using the GEOS-Chem model.

    Science.gov (United States)

    Wang, Long; Wang, Shuxiao; Zhang, Lei; Wang, Yuxuan; Zhang, Yanxu; Nielsen, Chris; McElroy, Michael B; Hao, Jiming

    2014-07-01

    China is the largest atmospheric mercury (Hg) emitter in the world. Its Hg emissions and environmental impacts need to be evaluated. In this study, China's Hg emission inventory is updated to 2007 and applied in the GEOS-Chem model to simulate the Hg concentrations and depositions in China. Results indicate that simulations agree well with observed background Hg concentrations. The anthropogenic sources contributed 35-50% of THg concentration and 50-70% of total deposition in polluted regions. Sensitivity analysis was performed to assess the impacts of mercury emissions from power plants, non-ferrous metal smelters and cement plants. It is found that power plants are the most important emission sources in the North China, the Yangtze River Delta (YRD) and the Pearl River Delta (PRD) while the contribution of non-ferrous metal smelters is most significant in the Southwest China. The impacts of cement plants are significant in the YRD, PRD and Central China. Copyright © 2014 Elsevier Ltd. All rights reserved.

  15. L’intégration Monétaire de la Roumanie entre Couts et Bénéfices

    Directory of Open Access Journals (Sweden)

    Lia Baltador

    2008-10-01

    Full Text Available Il n’y a pas dans notre pays de stratégie qui concerne bien techniquement l’adoption de l’euro. Il s’imposerait d’essayer, quoiqu’il soit trèstéméraire, d’identifier le moment opportun pour l’introduction de l’euro. Ce n’est pas facile mais il faut s’y mettre puisqu’il s’agit de faire suivrel’évolution et l’identification des tendances d’intégration de la Roumanie dans la zone euro, de faire également attention aux modèles d’intégrationmonétaires développés en Europe et bien entendu de mettre en place des scénarios alternatives pour la Roumanie. Et tout cela tout en évaluant deprès les coûts et les bénéfices de l’adoption de l’euro car l’intégration monétaire de la Roumanie est bien importante et le fait d’envisager aussi oùl’on est avec les coûts pourrait nous faire éviter certains pièges. Dans notre communication, nous essayons justement de mettre en discussionnotamment ces derniers aspects.

  16. Improving the security of electricity supply - report by a rapporteur ad int

    International Nuclear Information System (INIS)

    Forsten, J.; Lehtonen, M.

    2002-07-01

    The storms 'Pyry' and 'Janika', which swept over Finland in October-November 2001, caused serious damages to the operability of electric systems and led to long-term and extensive interruptions in electricity supply especially in Pirkanmaa, Central Home, Poijat-Hame and in the Uusimaa region. Although the security of electricity supply in Finland has in general been on a high level, the needs of customers concerning the quality of electrical power are constantly growing, and the operational reliability of the distribution networks will thereby have to be developed. The Rapporteur ad int. appointed by the Ministry of Trade and Industry on 21 November 2001 considers that such a scheme complementing the price reduction under the Electricity Market Act should be set up that would require a fixed compensation from the distribution network operators in the case of non deliverance of electricity. The fixed compensation should be paid automatically for e.g. interruptions lasting over 12 hours. The sum would depend on the length of the interruption and on the customer's annual rate of the network service fee. The Rapporteur also gives a number of other recommendations for improving the situation. Each distribution network operator is to choose the means of improvement on a technical-economical basis. The required level in the design, construction, operation and maintenance of an electrical network should guarantee that the interruptions in electricity supply would not exceed six hours even in exceptional circumstances. Ensuring electrical safety is of prime importance in disturbance situations. Shortening the interruption times and improving the quality of electricity call for sustained investment planning and activities. The distribution network operators should draw up a ten-year action plan. including measures aiming to reduce interruptions and the related timetables. To be able to keep the interruption times short in extensive cases of disturbance, the distribution

  17. Evolution et perspectives de la demande intérieure de corps gras en Afrique subsaharienne

    Directory of Open Access Journals (Sweden)

    Hirsch Robert

    2000-03-01

    Full Text Available Si les corps gras peuvent constituer l’une des clés de voûte de l’agriculture de certains pays émergents (Malaisie, Brésil, ils ne font l’objet, en Afrique, que de très peu d’intérêt. Rarement cités parmi les produits de première nécessité, éclatés entre différentes filières (palme, coton, arachide, les corps gras ne se situent au cœur des préoccupations des décideurs qu’en période de crise tandis que, de leur côté, les bailleurs de fonds ne leur portent qu’une attention modérée, le plus souvent ponctuelle et sans vision stratégique. Dans les années 60, c’est-à-dire à l’époque des indépendances, le continent africain disposait pourtant de sérieux atouts, puisqu’il dominait largement le marché mondial des produits du palmier (huile et palmistes et était encore bien placé sur celui des produits de l’arachide (huile et tourteaux. Des pays comme le Nigeria ou l’ex-Zaïre disposaient d’un potentiel alors jugé prometteur, apte à conforter leurs positions commerciales. Mais le pétrole pour le premier et les crises politiques à répétition pour le second ont assez rapidement réduit à néant les espoirs que l’on pouvait légitimement placer dans l’agriculture de ces pays. Si, à partir des années 70, le soja, en Amérique latine, et l’huile de palme, en Asie du Sud-est, ont réussi à s’imposer sur un marché mondial en pleine expansion, l’Afrique, qui n’était dépourvue ni de terres, ni de main-d’œuvre, ni des acquis d’une recherche globalement performante, s’est repliée sur elle-même. Les investissements non négligeables, réalisés dans un premier temps en Côte d’Ivoire, au Cameroun et dans quelques autres pays, étaient financés par les États eux-mêmes à travers des sociétés publiques sous-capitalisées et rarement gérées dans une perspective de maîtrise des coûts, à qui était assigné un objectif prioritaire de satisfaction des besoins int

  18. Computational Exploration of Rh(III)/Rh(V) and Rh(III)/Rh(I) Catalysis in Rhodium(III)-Catalyzed C-H Activation Reactions of N-Phenoxyacetamides with Alkynes.

    Science.gov (United States)

    Yang, Yun-Fang; Houk, K N; Wu, Yun-Dong

    2016-06-01

    The selective rhodium-catalyzed functionalization of arenes is greatly facilitated by oxidizing directing groups that act both as directing groups and internal oxidants. We report density functional theory (B3LYP and M06) investigations on the mechanism of rhodium(III)-catalyzed redox coupling reaction of N-phenoxyacetamides with alkynes. The results elucidated the role of the internal oxidizing directing group, and the role of Rh(III)/Rh(I) and Rh(III)/Rh(V) catalysis of C-H functionalizations. A novel Rh(III)-Rh(V)-Rh(III) cycle successfully rationalizes recent experimental observations by Liu and Lu et al. ( Liu , G. Angew. Chem. Int. Ed. 2013 , 52 , 6033 ) on the reactions of N-phenoxyacetamides with alkynes in different solvents. Natural Bond Orbital (NBO) analysis confirms the identity of Rh(V) intermediate in the catalytic cycle.

  19. Iodine's impact on tropospheric oxidants: a global model study in GEOS-Chem

    Directory of Open Access Journals (Sweden)

    T. Sherwen

    2016-02-01

    Full Text Available We present a global simulation of tropospheric iodine chemistry within the GEOS-Chem chemical transport model. This includes organic and inorganic iodine sources, standard gas-phase iodine chemistry, and simplified higher iodine oxide (I2OX, X = 2, 3, 4 chemistry, photolysis, deposition, and parametrized heterogeneous reactions. In comparisons with recent iodine oxide (IO observations, the simulation shows an average bias of  ∼ +90 % with available surface observations in the marine boundary layer (outside of polar regions, and of  ∼ +73 % within the free troposphere (350 hPa  <  p  <  900 hPa over the eastern Pacific. Iodine emissions (3.8 Tg yr−1 are overwhelmingly dominated by the inorganic ocean source, with 76 % of this emission from hypoiodous acid (HOI. HOI is also found to be the dominant iodine species in terms of global tropospheric IY burden (contributing up to 70 %. The iodine chemistry leads to a significant global tropospheric O3 burden decrease (9.0 % compared to standard GEOS-Chem (v9-2. The iodine-driven OX loss rate1 (748 Tg OX yr−1 is due to photolysis of HOI (78 %, photolysis of OIO (21 %, and reaction between IO and BrO (1 %. Increases in global mean OH concentrations (1.8 % by increased conversion of hydroperoxy radicals exceeds the decrease in OH primary production from the reduced O3 concentration. We perform sensitivity studies on a range of parameters and conclude that the simulation is sensitive to choices in parametrization of heterogeneous uptake, ocean surface iodide, and I2OX (X = 2, 3, 4 photolysis. The new iodine chemistry combines with previously implemented bromine chemistry to yield a total bromine- and iodine-driven tropospheric O3 burden decrease of 14.4 % compared to a simulation without iodine and bromine chemistry in the model, and a small increase in OH (1.8 %. This is a significant impact and so halogen chemistry needs to be

  20. Application of the WRF-Chem model for the simulation of air quality over Cyprus

    Science.gov (United States)

    Kushta, Jonilda; Proestos, Yiannis; Georgiou, George; Christoudias, Theodoros; Lelieveld, Jos

    2017-04-01

    The fully coupled WRF-Chem (Weather Research and Forecasting with Chemistry) model is used to simulate air quality over Cyprus. Cyprus is an island country with complex topography, located in the eastern corner of East Mediterranean region, affected year-long by local, regional and long range transported pollution. An extensive sensitivity analysis of the model performance has been performed over the area of interest with three domains of respective grid spacing of 40, 8 and 2 km. Different configurations have been deployed regarding horizontal resolution, simulation timestep, boundary conditions, NOx emissions and speciation method of emitted NMVOCs (Non Methane Volatile Organic Compounds). The WRF-Chem model simulated hourly concentrations of air pollutants for a month-long period (July 2014) during which measurements are available over 13 stations (4 of which background stations, 1 industrial and 8 urban/traffic stations). The model was initialized with meteorological initial and boundary conditions (ICBC) using NCAR-NCEP's F Global Forecast System output (GFS) at a 1o x1o spatial resolution. The ICBC for the chemical species are derived from the MOZART global model results (2.5o x 2.5o). Both ICBCs datasets are updated every 6 hours. The emission inventory used in the study is the EDGAR-HTAP v2 dataset with a horizontal grid resolution of 0.1o × 0.1o, while an additional dataset with speciated NMVOCs (instead of summed volatile species) is also tested. The diurnal cycle of the atmospheric concentrations of ozone averaged over the island, exhibits a maximum of 114 μg/m3 when the boundary conditions are derived from MOZART and 94 μg/m3 when the boundary conditions are not included (local background and production), suggesting a constant inflow of ozone from long range transport of about 20 μg/m3. The contribution of pollution from regional sources is more pronounced at the western border due to the characteristic summer time north-northeasterly etesian flow

  1. Mixed waste treatment using the ChemChar thermolytic detoxification technique

    International Nuclear Information System (INIS)

    Kuchynka, D.

    1995-01-01

    The diversity of mixed waste matrices contained at Department of Energy sites that require treatment preclude a single, universal treatment technology capable of handling sludges, solids, heterogeneous debris, aqueous and organic liquids and soils. Versatility of the treatment technology, volume reduction and containment of the radioactive component of the mixed waste streams are three criteria to be considered when evaluating potential treatment technologies. The ChemChar thermolytic detoxification process being developed under this R and D contract is a thermal, chemically reductive technology that converts the organic portion of a mixed waste stream to an energy-rich synthesis gas while simultaneously absorbing volatile inorganic species (metals and acid gases) on a macroporous, carbon-based char. The latter is mixed with the waste stream prior to entering the reactor. Substoichiometric amounts of oxidant are fed into the top portion of the cylindrical reactor generating a thin, radial thermochemical reaction zone. This zone generates all the necessary heat to promote the highly endothermic reduction of the organic components in the waste in the lower portion of the reactor, producing, principally, hydrogen and carbon monoxide. The solid by-product is a regenerated carbon char that, depending on the inorganic loading, is capable for reuse. The in situ scrubbing of contaminants by the char within the reactor coupled with a char filter for final polishing produce an exceptionally clean synthesis gas effluent suitable for on-site generation of heat, steam or electricity. Despite the elevated temperatures in the thermochemical reaction zone, the reductive nature of the process precludes formation of nitrogen oxides and halogenated organic compound by-products

  2. Numerical air quality forecasting over eastern China: An operational application of WRF-Chem

    Science.gov (United States)

    Zhou, Guangqiang; Xu, Jianming; Xie, Ying; Chang, Luyu; Gao, Wei; Gu, Yixuan; Zhou, Ji

    2017-03-01

    The Regional Atmospheric Environmental Modeling System for eastern China (RAEMS) is an operational numerical system to forecast near surface atmospheric pollutants such as PM2.5 and O3 over the eastern China region. This system was based on the fully online coupled weather research and forecasting/chemistry (WRF-Chem) model. Anthropogenic emissions were based on the multi-resolution emission inventory for China (MEIC), and biogenic emissions were online calculated using model of emissions of gases and aerosols from nature (MEGAN2). Authorized by the China Meteorological Administration (CMA), this system started to provide operational forecast in 2013. With a large domain covering eastern China, the system produces daily 72-hr forecast. In this work, a comprehensive evaluation was carried out against measurements for two full years (2014-2015). Evaluation results show that the RAEMS is skillful in forecasting temporal variation and spatial distribution of major air pollutants over the eastern China region. The performance is consistent in different forecast length of 24 h, 48 h, and 72 h. About half of cities have correlation coefficients greater than 0.6 for PM2.5 and 0.7 for daily maximum 8-h averaged (DM8H) ozone. The forecasted PM2.5 is generally in good agreement with observed concentrations, with most cities having normalized mean biases (NMB) within ±25%. Forecasted ozone diurnal variation is very similar to that of observed, and makes small peak time error for DM8H ozone. It also shows good capability in capturing ozone pollution as indicated by high critical success indexes (CSI). The modeling system also exhibits acceptable performance for PM10, NO2, SO2, and CO. Meanwhile, degraded performance for PM2.5 is found under heavy polluted conditions, and there is a general over estimation in ozone concentrations.

  3. Mixed waste treatment using the ChemChar thermolytic detoxification technique

    Energy Technology Data Exchange (ETDEWEB)

    Kuchynka, D.

    1995-12-31

    The diversity of mixed waste matrices contained at Department of Energy sites that require treatment preclude a single, universal treatment technology capable of handling sludges, solids, heterogeneous debris, aqueous and organic liquids and soils. Versatility of the treatment technology, volume reduction and containment of the radioactive component of the mixed waste streams are three criteria to be considered when evaluating potential treatment technologies. The ChemChar thermolytic detoxification process being developed under this R and D contract is a thermal, chemically reductive technology that converts the organic portion of a mixed waste stream to an energy-rich synthesis gas while simultaneously absorbing volatile inorganic species (metals and acid gases) on a macroporous, carbon-based char. The latter is mixed with the waste stream prior to entering the reactor. Substoichiometric amounts of oxidant are fed into the top portion of the cylindrical reactor generating a thin, radial thermochemical reaction zone. This zone generates all the necessary heat to promote the highly endothermic reduction of the organic components in the waste in the lower portion of the reactor, producing, principally, hydrogen and carbon monoxide. The solid by-product is a regenerated carbon char that, depending on the inorganic loading, is capable for reuse. The in situ scrubbing of contaminants by the char within the reactor coupled with a char filter for final polishing produce an exceptionally clean synthesis gas effluent suitable for on-site generation of heat, steam or electricity. Despite the elevated temperatures in the thermochemical reaction zone, the reductive nature of the process precludes formation of nitrogen oxides and halogenated organic compound by-products.

  4. Validation of WRF-Chem air quality simulations in the Netherlands at high resolution

    Science.gov (United States)

    Hilboll, A.; Lowe, D.; Kuenen, J. J. P.; Denier Van Der Gon, H.; Vrekoussis, M.

    2017-12-01

    Air pollution is the single most important environmental hazard for publichealth, and especially nitrogen dioxide (NO2) plays a key role in air qualityresearch. With the aim of improving the quality and reproducibility ofmeasurements of NO2 vertical distribution from MAX-DOAS instruments, theCINDI-2 campaign was held in Cabauw (NL) in September 2016.The measurement site was rural, but surrounded by several major pollutioncenters. Due to this spatial heterogeneity of emissions, as well as themeteorological conditions, high spatial and temporal variability in NO2 mixingratios were observed.Air quality models used in the analysis of the measured data must have highspatial resolution in order to resolve this fine spatial structure. Thisremains a challenge even today, mostly due to the uncertainties and largespatial heterogeneity of emission data, and the need to parameterize small-scaleprocesses.In this study, we use the state-of-the-art version 3.9 of the Weather Researchand Forecasting Model with Chemistry (WRF-Chem) to simulate air pollutantconcentrations over the Netherlands, to facilitate the analysis of the CINDI-2NO2 measurements. The model setup contains three nested domains withhorizontal resolutions of 15, 3, and 1 km. Anthropogenic emissions are takenfrom the TNO-MACC III inventory and, where available, from the Dutch PollutantRelease and Transfer Register (Emissieregistratie), at a spatial resolution of 7and 1 km, respectively. We use the Common Reactive Intermediates gas-phasechemical mechanism (CRIv2-R5) with the MOSAIC aerosol module.The high spatial resolution of model and emissions will allow us to resolve thestrong spatial gradients in the NO2 concentrations measured during theCINDI-2 campaign, allowing for an unprecedented level of detail in theanalysis of individual pollution sources.

  5. Aerosol direct radiative forcing based on GEOS-Chem-APM and uncertainties

    Directory of Open Access Journals (Sweden)

    X. Ma

    2012-06-01

    Full Text Available Aerosol direct radiative forcing (DRF plays an important role in global climate change but has a large uncertainty. Here we investigate aerosol DRF with GEOS-Chem-APM, a recently developed global aerosol microphysical model that is designed to capture key particle properties (size, composition, coating of primary particles by volatile species, etc.. The model, with comprehensive chemistry, microphysics and up-to-date emission inventories, is driven by assimilated meteorology, which is presumably more realistic compared to the model-predicted meteorology. For this study, the model is extended by incorporating a radiation transfer model. Optical properties are calculated using Mie theory, where the core-shell configuration could be treated with the refractive indices from the recently updated values available in the literature. The surface albedo is taken from MODIS satellite retrievals for the simulation year, in which the data set for the 8-day mean at 0.05° (5600 m resolution for 7 wavebands is provided. We derive the total and anthropogenic aerosol DRF, mainly focus on the results of anthropogenic aerosols, and then compare with those values reported in previous studies. In addition, we examine the anthropogenic aerosol DRF's dependence on several key factors, including the particle size of black carbon (BC and primary organic carbon (POC, the density of BC and the mixing state. Our studies show that the anthropogenic aerosol DRF at top of atmosphere (TOA for all sky is −0.41 W m−2. However, the sensitivity experiments suggest that the magnitude could vary from −0.08 W m−2 to −0.61 W m−2, depending on assumptions regarding the mixing state, size and density of particles.

  6. Links to Other DBs (based on UniChem) - NBDC NikkajiRDF | LSDB Archive [Life Science Database Archive metadata

    Lifescience Database Archive (English)

    Full Text Available h URL - Data acquisition method The data was created from the mapping data between Nikkaji substances, and c...List Contact us NBDC NikkajiRDF Links to Other DBs (based on UniChem) Data detail Data name Links to Other D...s and chemical substances registered in other databases* by using skos:closeMatch. This is based on a work a..., Aggregated Computational Toxicology Resource (ACToR), BindingDB, and KNApSAcK. Data file File name: NBDC_NikkajiRDF_link2Othe...p/archive/nikkaji/LATEST/NBDC_NikkajiRDF_link2OtherDBs_basedOnUniChem.tar.gz File size: 48.3 MB Simple searc

  7. Numerical simulation for regional ozone concentrations: A case study by weather research and forecasting/chemistry (WRF/Chem) model

    OpenAIRE

    Khandakar Md Habib Al Razi, Moritomi Hiroshi

    2013-01-01

    The objective of this research is to better understand and predict the atmospheric concentration distribution of ozone and its precursor (in particular, within the Planetary Boundary Layer (Within 110 km to 12 km) over Kasaki City and the Greater Tokyo Area using fully coupled online WRF/Chem (Weather Research and Forecasting/Chemistry) model. In this research, a serious and continuous high ozone episode in the Greater Tokyo Area (GTA) during the summer of 14–18 August 2010 was investigated u...

  8. Impacto psicológico. El estrés : causas, consecuencias y soluciones : intérprete de conferencias frente a intérprete en los servicios públicos

    OpenAIRE

    Márquez Olalla, Juan Francisco

    2016-01-01

    En pleno desarrollo del siglo XXI, el estrés laboral supone uno de las mayores preocupaciones para la sociedad. En la interpretación sucede lo mismo. Los intérpretes se ven afectados durante su labor de intercambio lingüístico debido a estresores que les llevan a ejercer bajo presión. Ello les lleva a buscar soluciones para que el resultado final de su trabajo sea óptimo y no les cause un desgaste en la salud. El objetivo principal de este proyecto de investigación es estudiar y analizar ...

  9. O papel do intérprete de LIBRAS no processo de aprendizagem do aluno surdo nos anos iniciais do ensino fundamental

    Directory of Open Access Journals (Sweden)

    Kely Cristiane da Silva

    2014-07-01

    Full Text Available Este artigo tem com objetivo compreender como se dá o trabalho do intérprete de LIBRAS na Escola Municipal Jurandir Liberino de Mesquita, em Sinop. A metodologia utilizada foi à pesquisa qualitativa com observação participante por meio de entrevistas semiestruturadas. Buscou-se analisar a relação aluno/professor e intérprete em sala de aula, no processo de alfabetização. Os fundamentos teóricos de Carlos Skliar, Karin Strobel e Ronice Müller Quadros embasam o artigo. Os dados demonstraram que o profissional intérprete de Libras é de fundamental importância para o processo de ensino-aprendizagem na educação especial.Palavras-chave: educação especial; intérprete de LIBRAS; alunos e professor.

  10. CHEM2D-OPP: A new linearized gas-phase ozone photochemistry parameterization for high-altitude NWP and climate models

    Directory of Open Access Journals (Sweden)

    J. P. McCormack

    2006-01-01

    Full Text Available The new CHEM2D-Ozone Photochemistry Parameterization (CHEM2D-OPP for high-altitude numerical weather prediction (NWP systems and climate models specifies the net ozone photochemical tendency and its sensitivity to changes in ozone mixing ratio, temperature and overhead ozone column based on calculations from the CHEM2D interactive middle atmospheric photochemical transport model. We evaluate CHEM2D-OPP performance using both short-term (6-day and long-term (1-year stratospheric ozone simulations with the prototype high-altitude NOGAPS-ALPHA forecast model. An inter-comparison of NOGAPS-ALPHA 6-day ozone hindcasts for 7 February 2005 with ozone photochemistry parameterizations currently used in operational NWP systems shows that CHEM2D-OPP yields the best overall agreement with both individual Aura Microwave Limb Sounder ozone profile measurements and independent hemispheric (10°–90° N ozone analysis fields. A 1-year free-running NOGAPS-ALPHA simulation using CHEM2D-OPP produces a realistic seasonal cycle in zonal mean ozone throughout the stratosphere. We find that the combination of a model cold temperature bias at high latitudes in winter and a warm bias in the CHEM2D-OPP temperature climatology can degrade the performance of the linearized ozone photochemistry parameterization over seasonal time scales despite the fact that the parameterized temperature dependence is weak in these regions.

  11. Le lac Titicaca: histoire perdue d'une mer intérieure

    Directory of Open Access Journals (Sweden)

    1992-01-01

    Full Text Available Cet article tente de reconstruire l’histoire de la région du lac Titicaca et de son peuplement pour la période précédant l’arrivée des espagnols. Á cet effet, nous avons utilisé une approche multidisciplinaire (sédimentologie, archéologie, mythologie qui autorise, depuis l’amont et dans la longue durée, un nouvel éclairage des données historiques du XVIe siècle. Malgré les changements climatiques et politiques ayant affecté les rives du Titicaca avant la Conquête espagnole, il existe une continuité historique qui va de la civilisation de Pukará à Hatuncolla en passant par Tiwanaku. Si la documentation espagnole ne rend pas compte de l’importance des anciennes populations riveraines et notamment des pukinas, c’est qu’il était de l’intérêt des envahisseurs successifs (aymaras, incas, espagnols de l’occulter. EL LAGO TITICACA: HISTORIA PERDIDA DE UN MAR INTERIOR. Este artículo constituye un intento de reconstrucción de la historia del lago Titicaca y de su poblamiento por el período que precede la llegada de los españoles. En esta perspectiva, hemos utilizado una aproximación multidisciplinaria (sedimentología, arqueología, mitología que autoriza una nueva lectura de las fuentes históricas del siglo XVI, a partir de datos remotos y en la larga duración. A pesar de los cambios climáticos y políticos que afectaron las orillas del Titicaca antes de la Conquista española, existe una continuidad histórica que va de la cultura de Pukará hasta Hatuncolla (pasando por Tiwanaku. Si la documentación española no toma en cuenta la importancia de las antiguas poblaciones lacustres, particularmente los pukinas, es porque el interés de sus sucesivos vencedores (aymara, incas, españoles era de ocultarla. THE TITICACA LAKE: HISTORY LOST IN THE CENTER OF A DEEP IMMENSITY. This article comprises an attempt to reconstruct the Titicaca Lake history and its colonization during the period preceding the Spanish arrival. On

  12. PubChem BioAssay: A Decade's Development toward Open High-Throughput Screening Data Sharing.

    Science.gov (United States)

    Wang, Yanli; Cheng, Tiejun; Bryant, Stephen H

    2017-07-01

    High-throughput screening (HTS) is now routinely conducted for drug discovery by both pharmaceutical companies and screening centers at academic institutions and universities. Rapid advance in assay development, robot automation, and computer technology has led to the generation of terabytes of data in screening laboratories. Despite the technology development toward HTS productivity, fewer efforts were devoted to HTS data integration and sharing. As a result, the huge amount of HTS data was rarely made available to the public. To fill this gap, the PubChem BioAssay database ( https://www.ncbi.nlm.nih.gov/pcassay/ ) was set up in 2004 to provide open access to the screening results tested on chemicals and RNAi reagents. With more than 10 years' development and contributions from the community, PubChem has now become the largest public repository for chemical structures and biological data, which provides an information platform to worldwide researchers supporting drug development, medicinal chemistry study, and chemical biology research. This work presents a review of the HTS data content in the PubChem BioAssay database and the progress of data deposition to stimulate knowledge discovery and data sharing. It also provides a description of the database's data standard and basic utilities facilitating information access and use for new users.

  13. Air Quality Modeling for the Urban Jackson, Mississippi Region Using a High Resolution WRF/Chem Model

    Science.gov (United States)

    Yerramilli, Anjaneyulu; Dodla, Venkata B.; Desamsetti, Srinivas; Challa, Srinivas V.; Young, John H.; Patrick, Chuck; Baham, Julius M.; Hughes, Robert L.; Yerramilli, Sudha; Tuluri, Francis; Hardy, Mark G.; Swanier, Shelton J.

    2011-01-01

    In this study, an attempt was made to simulate the air quality with reference to ozone over the Jackson (Mississippi) region using an online WRF/Chem (Weather Research and Forecasting–Chemistry) model. The WRF/Chem model has the advantages of the integration of the meteorological and chemistry modules with the same computational grid and same physical parameterizations and includes the feedback between the atmospheric chemistry and physical processes. The model was designed to have three nested domains with the inner-most domain covering the study region with a resolution of 1 km. The model was integrated for 48 hours continuously starting from 0000 UTC of 6 June 2006 and the evolution of surface ozone and other precursor pollutants were analyzed. The model simulated atmospheric flow fields and distributions of NO2 and O3 were evaluated for each of the three different time periods. The GIS based spatial distribution maps for ozone, its precursors NO, NO2, CO and HONO and the back trajectories indicate that all the mobile sources in Jackson, Ridgeland and Madison contributing significantly for their formation. The present study demonstrates the applicability of WRF/Chem model to generate quantitative information at high spatial and temporal resolution for the development of decision support systems for air quality regulatory agencies and health administrators. PMID:21776240

  14. PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry.

    Science.gov (United States)

    Nakata, Maho; Shimazaki, Tomomi

    2017-06-26

    Large-scale molecular databases play an essential role in the investigation of various subjects such as the development of organic materials, in silico drug design, and data-driven studies with machine learning. We have developed a large-scale quantum chemistry database based on first-principles methods. Our database currently contains the ground-state electronic structures of 3 million molecules based on density functional theory (DFT) at the B3LYP/6-31G* level, and we successively calculated 10 low-lying excited states of over 2 million molecules via time-dependent DFT with the B3LYP functional and the 6-31+G* basis set. To select the molecules calculated in our project, we referred to the PubChem Project, which was used as the source of the molecular structures in short strings using the InChI and SMILES representations. Accordingly, we have named our quantum chemistry database project "PubChemQC" ( http://pubchemqc.riken.jp/ ) and placed it in the public domain. In this paper, we show the fundamental features of the PubChemQC database and discuss the techniques used to construct the data set for large-scale quantum chemistry calculations. We also present a machine learning approach to predict the electronic structure of molecules as an example to demonstrate the suitability of the large-scale quantum chemistry database.

  15. NutriChem: a systems chemical biology resource to explore the medicinal value of plant-based foods.

    Science.gov (United States)

    Jensen, Kasper; Panagiotou, Gianni; Kouskoumvekaki, Irene

    2015-01-01

    There is rising evidence of an inverse association between chronic diseases and diets characterized by rich fruit and vegetable consumption. Dietary components may act directly or indirectly on the human genome and modulate multiple processes involved in disease risk and disease progression. However, there is currently no exhaustive resource on the health benefits associated to specific dietary interventions, or a resource covering the broad molecular content of food. Here we present the first release of NutriChem, available at http://cbs.dtu.dk/services/NutriChem-1.0, a database generated by text mining of 21 million MEDLINE abstracts for information that links plant-based foods with their small molecule components and human disease phenotypes. NutriChem contains text-mined data for 18478 pairs of 1772 plant-based foods and 7898 phytochemicals, and 6242 pairs of 1066 plant-based foods and 751 diseases. In addition, it includes predicted associations for 548 phytochemicals and 252 diseases. To the best of our knowledge this database is the only resource linking the chemical space of plant-based foods with human disease phenotypes and provides a foundation for understanding mechanistically the consequences of eating behaviors on health. © The Author(s) 2014. Published by Oxford University Press on behalf of Nucleic Acids Research.

  16. Air Quality Modeling for the Urban Jackson, Mississippi Region Using a High Resolution WRF/Chem Model

    Directory of Open Access Journals (Sweden)

    Shelton J. Swanier

    2011-06-01

    Full Text Available In this study, an attempt was made to simulate the air quality with reference to ozone over the Jackson (Mississippi region using an online WRF/Chem (Weather Research and Forecasting–Chemistry model. The WRF/Chem model has the advantages of the integration of the meteorological and chemistry modules with the same computational grid and same physical parameterizations and includes the feedback between the atmospheric chemistry and physical processes. The model was designed to have three nested domains with the inner-most domain covering the study region with a resolution of 1 km. The model was integrated for 48 hours continuously starting from 0000 UTC of 6 June 2006 and the evolution of surface ozone and other precursor pollutants were analyzed. The model simulated atmospheric flow fields and distributions of NO2 and O3 were evaluated for each of the three different time periods. The GIS based spatial distribution maps for ozone, its precursors NO, NO2, CO and HONO and the back trajectories indicate that all the mobile sources in Jackson, Ridgeland and Madison contributing significantly for their formation. The present study demonstrates the applicability of WRF/Chem model to generate quantitative information at high spatial and temporal resolution for the development of decision support systems for air quality regulatory agencies and health administrators.

  17. E-chem page: A Support System for Remote Diagnosis of Water Quality in Boiling Water Reactors

    International Nuclear Information System (INIS)

    Naohiro Kusumi; Takayasu Kasahara; Kazuhiko Akamine; Kenji Tada; Naoshi Usui; Nobuyuki Oota

    2002-01-01

    It is important to control and maintain water quality for nuclear power plants. Chemical engineers sample and monitor reactor water from various subsystems and analyze the chemical quality as routine operations. With regard to controlling water quality, new technologies have been developed and introduced to improve the water quality from both operation and material viewpoints. To maintain the quality, it is important to support chemical engineers in evaluating the water quality and realizing effective retrieval of stored data and documents. We have developed a remote support system using the Internet to diagnose BWR water quality, which we call e-chem page. The e-chem page integrates distributed data and information in a Web server, and makes it easy to evaluate the data on BWR water chemistry. This system is composed of four functions: data transmission, water quality evaluation, inquiry and history retrieval system, and reference to documents on BWR water chemistry. The developed system is now being evaluated in trial operations by Hitachi, Ltd. and an electric power company. In addition diagnosis technology applying independent component analysis (ICA) is being developed to improve predictive capability of the system. This paper describes the structure and function of the e-chem page and presents results of obtained with the proposed system for the prediction of chemistry conditions in reactor water. (authors)

  18. A atuação dos intérpretes de Libras com educandos surdos no ensino fundamental

    Directory of Open Access Journals (Sweden)

    Luiz Antonio Zancanaro Junior

    2016-03-01

    Full Text Available O presente artigo visa discutir a atuação do intérprete de Libras em sala de aula com educando surdos dos anos iniciais do ensino fundamental que possuem vocabulário escasso dos sinais do contexto escolar. Além disso, busca promover uma reflexão sobre a problemática envolvida. Para a fundamentação teórica, utilizaram-se as concepções apresentadas por Lacerda (2013. Para efetivação da pesquisa, as bases metodológicas utilizadas foram observação e questionário. Participaram da pesquisa quatro sujeitos, sendo dois professores regentes com formação em pedagogia e dois intérpretes educacionais que atuam no ensino fundamental da rede municipal de ensino de Itajaí. Os educandos surdos inseridos nesse contexto possuem um conhecimento de Libras considerado insuficiente, o que desfavorece sua aprendizagem e o processo de inclusão escolar. Terminadas as entrevistas, descreveram-se os resultados e posteriormente discutiram-se os dados coletados. O IE apoia o professor no planejamento das atividades e desenvolvimento de estratégias para a prática pedagógica priorizando os recursos visuais. Cabe ressaltar que as atribuições do intérprete são diferenciadas, pois se trata de mais um profissional em sala de aula para mediar a comunicação com o educando surdo, que às vezes, também assume uma pequena parte de professor regente.

  19. A atuação dos intérpretes de Libras com educandos surdos no ensino fundamental

    Directory of Open Access Journals (Sweden)

    Luiz Antonio Zancanaro Junior

    2016-03-01

    Full Text Available http://dx.doi.org/10.5902/1984686X17734O presente artigo visa discutir a atuação do intérprete de Libras em sala de aula com educando surdos dos anos iniciais do ensino fundamental que possuem vocabulário escasso dos sinais do contexto escolar. Além disso, busca promover uma reflexão sobre a problemática envolvida. Para a fundamentação teórica, utilizaram-se as concepções apresentadas por Lacerda (2013. Para efetivação da pesquisa, as bases metodológicas utilizadas foram observação e questionário. Participaram da pesquisa quatro sujeitos, sendo dois professores regentes com formação em pedagogia e dois intérpretes educacionais que atuam no ensino fundamental da rede municipal de ensino de Itajaí. Os educandos surdos inseridos nesse contexto possuem um conhecimento de Libras considerado insuficiente, o que desfavorece sua aprendizagem e o processo de inclusão escolar. Terminadas as entrevistas, descreveram-se os resultados e posteriormente discutiram-se os dados coletados. O IE apoia o professor no planejamento das atividades e desenvolvimento de estratégias para a prática pedagógica priorizando os recursos visuais. Cabe ressaltar que as atribuições do intérprete são diferenciadas, pois se trata de mais um profissional em sala de aula para mediar a comunicação com o educando surdo, que às vezes, também assume uma pequena parte de professor regente.

  20. A formação do intérprete educacional e sua atuação em sala de aula

    Directory of Open Access Journals (Sweden)

    Luiz Cláudio Oliveira Antonio

    2015-10-01

    Full Text Available É fundamental contar com a participação do intérprete educacional de Língua de Sinais (LS na inclusão. Esse artigo aborda a formação e as diferentes funções dos intérpretes em contextos educacionais inclusivos. Basta ser conhecedor da LS? Isso garante ao intérprete o sucesso em sua função? É preciso também agir como mediador entre professor e os alunos surdos, buscando promover a compreensão. Nessa pesquisa foram realizadas entrevistas semiestruturadas com onze intérpretes que atuam na inclusão, buscando conhecer a formação inicial, o tempo de exercício profissional, quais as motivações e quais as funções que desempenha na sala de aula e na escola. Resultados apontam a ausência de planejamento conjunto professor-intérprete e de acesso prévio aos conteúdos apresentados em sala. Verificou-se que quando o intérprete age pedagogicamente, crianças surdas aprendem mais.

  1. Calibration of the Fluorine, Chlorine and Hydrogen Content of Apatites With the ChemCam LIBS Instrument

    Science.gov (United States)

    Meslin, P.-Y.; Cicutto, L.; Forni, O.; Drouet, C.; Rapin, W.; Nachon, M.; Cousin, A.; Blank, J. G.; McCubbin, F. M.; Gasnault, O.; hide

    2016-01-01

    Determining the composition of apatites is important to understand the behavior of volatiles during planetary differentiation. Apatite is an ubiquitous magmatic mineral in the SNC meteorites. It is a significant reservoir of halogens in these meteorites and has been used to estimate the halogen budget of Mars. Apatites have been identified in sandstones and pebbles at Gale crater by ChemCam, a Laser-Induced Breakdown Spectroscometer (LIBS) instrument onboard the Curiosity rover. Their presence was inferred from correlations between calcium, fluorine (using the CaF molecular band centered near 603 nm, whose detection limit is much lower that atomic or ionic lines and, in some cases, phosphorus (whose detection limit is much larger). An initial quantification of fluorine, based on fluorite (CaF2)/basalt mixtures and obtained at the LANL laboratory, indicated that the excess of F/Ca (compared to the stoichiometry of pure fluorapatites) found on Mars in some cases could be explained by the presence of fluorite. Chlorine was not detected in these targets, at least above a detection limit of 0.6 wt% estimated from. Fluorapatite was later also detected by X-ray diffraction (with CheMin) at a level of approx.1wt% in the Windjana drill sample (Kimberley area), and several points analyzed by ChemCam in this area also revealed a correlation between Ca and F. The in situ detection of F-rich, Cl-poor apatites contrasts with the Cl-rich, F-poor compositions of apatites found in basaltic shergottites and in gabbroic clasts from the martian meteorite NWA 7034, which were also found to be more Cl-rich than apatites from basalts on Earth, the Moon, or Vesta. The in situ observations could call into question one of the few possible explanations brought forward to explain the SNC results, namely that Mars may be highly depleted in fluorine. The purpose of the present study is to refine the calibration of the F, Cl, OH and P signals measured by the ChemCam LIBS instrument, initiated

  2. Marché du carbone et solutions de gestion intégrée des déchets ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Marché du carbone et solutions de gestion intégrée des déchets : étude de cas menée en Indonésie. Le Mécanisme de développement propre (MDP) prévu au Protocole de Kyoto signé en 1997 a le double objectif d'aider les pays en développement à connaître un développement durable (tel que défini par chaque pays) ...

  3. MicroChemLab, A Novel Approach for Handheld Chemical Sensing

    Science.gov (United States)

    Lewis, Patrick

    2003-03-01

    In 1996, Sandia National Laboratories began development of a chemical sensing platform based on microfabricated components. The goal of the project was to develop a handheld system for the detection of chemical warfare (CW) agent vapors in air. The components developed for this project are analogous to devices used in analytical laboratories. The benefit of microfabrication is that the resulting components are small and require little power to operate. The key elements of MicroChemLab are a sample collector - preconcentrator, a GC column and a surface acoustic wave (SAW) array detector. The preconcentrator is a thermally isolated silicon nitride membrane with a resistive heater patterned on one side and a sorptive sol gel film deposited on the other. Since the membrane has a very small mass, the resistive heater can ballistically elevate the temperature of the sorptive film to 200° C in approximately 10 ms. The sol gel film collects target compounds efficiently, but rejects volatile industrial solvents like alcohols, ketones, etc. The GC column is a one-meter high aspect ratio spiral channel etched in silicon with an anodically bonded pyrex lid completing the channel. A heater patterned on the silicon allows the column to be temperature ramped. Analytes injected from the preconcentrator are separated in this stage. The SAW array detector contains 3 delay lines used for sensing and 1 reference delay line. Each delay line is driven by an application specific integrated circuit (ASIC) at 500 MHz. Instead of counting frequency, additional ASICs incorporate a phase comparator that delivers a DC signal proportional to the amount of phase change. The three sensing elements of the detector provide a pattern that is indicative of the class of compound detected i.e. nerve agents or blister agents. Combined, these components provide a selective and sensitive handheld solution for the detection of chemical warfare agents. We will present lab data showing the performance of

  4. Overview of the diagenetic features analyzed by ChemCam onboard Curiosity

    Science.gov (United States)

    Mangold, N.; Forni, O.; Nachon, M.; Blaney, D. L.; Wiens, R. C.; Kah, L. C.; Kronyak, R. E.; Clegg, S. M.; Cousin, A.; Fisk, M. R.; Gasnault, O.; Grotzinger, J. P.; Lanza, N.; Lasue, J.; Le Deit, L.; Le Mouelic, S.; Maurice, S.; Meslin, P. Y.; Rapin, W.; Newsom, H. E.; Sumner, D. Y.

    2015-12-01

    The Curiosity rover has encountered a variety of sedimentary rocks with significant variations in both texture and composition. Most of the sandstones and mudstones are interpreted as having been deposited in a fluvio-lacustrine environment, as analyzed in details in the waypoints named Yellowknife Bay, Kimberley and Pahrump. All of these sediments have been crossed by diagenetic features of different composition. Light-toned Ca-sulfate veins observed initially at Yellowknife Bay were observed along the traverse, and in high density at the Pahrump location. As they appear in all sediments and show straight fractures, they correspond to late-stage diagenetic features, due to fluid circulation, with fractures probably due to hydraulic stress at depth. In contrast to light-toned veins, earlier-stage diagenetic features have shown variable composition in the three areas. At Yellowknife Bay, raised ridges display enriched Mg proportion, probably linked to Mg-clay whereas outcrops at Kimberley display fracture fills enriched in Mn and Zn. Pahrump displays a large variety of diagenetic features distinct from these previous examples. Mg-enriched concretions contain S and abundant Ni. Mg enrichments have also been observed in resistant zones along fractures and in resistant layers. Locally concretions also display high Fe, S-bearing material interpreted as Fe-sulfate, probably jarosite. A special location named Garden City at the top of the Parhump sequence displays a complex area with light-toned veins surrounded by darker veins. The latter display strong Ca signatures correlated with F, interpreted as fluorite. No C or S emissions were observed that could alternatively explain the high Ca abundance by carbonates or sulfates. The dark tone of the F-bearing minerals may be due to the presence of Fe. These specific dark veins could derive from the leaching of F-apatite, a mineral that has been observed both in the sandstones and in some of the igneous clasts analyzed by Chem

  5. Modelling the urban air quality in Hamburg with the new city-scale chemistry transport model CityChem

    Science.gov (United States)

    Karl, Matthias; Ramacher, Martin; Aulinger, Armin; Matthias, Volker; Quante, Markus

    2017-04-01

    Air quality modelling plays an important role by providing guidelines for efficient air pollution abatement measures. Currently, most urban dispersion models treat air pollutants as passive tracer substances or use highly simplified chemistry when simulating air pollutant concentrations on the city-scale. The newly developed urban chemistry-transport model CityChem has the capability of modelling the photochemical transformation of multiple pollutants along with atmospheric diffusion to produce pollutant concentration fields for the entire city on a horizontal resolution of 100 m or even finer and a vertical resolution of 24 layers up to 4000 m height. CityChem is based on the Eulerian urban dispersion model EPISODE of the Norwegian Institute for Air Research (NILU). CityChem treats the complex photochemistry in cities using detailed EMEP chemistry on an Eulerian 3-D grid, while using simple photo-stationary equilibrium on a much higher resolution grid (receptor grid), i.e. close to industrial point sources and traffic sources. The CityChem model takes into account that long-range transport contributes to urban pollutant concentrations. This is done by using 3-D boundary concentrations for the city domain derived from chemistry-transport simulations with the regional air quality model CMAQ. For the study of the air quality in Hamburg, CityChem was set-up with a main grid of 30×30 grid cells of 1×1 km2 each and a receptor grid of 300×300 grid cells of 100×100 m2. The CityChem model was driven with meteorological data generated by the prognostic meteorology component of the Australian chemistry-transport model TAPM. Bottom-up inventories of emissions from traffic, industry, households were based on data of the municipality of Hamburg. Shipping emissions for the port of Hamburg were taken from the Clean North Sea Shipping project. Episodes with elevated ozone (O3) were of specific interest for this study, as these are associated with exceedances of the World

  6. A Case Study in Competitive Technical and Market Intelligence Support and Lessons Learned for the uChemLab LDRD Grand Challenge Project; TOPICAL

    International Nuclear Information System (INIS)

    SOUTHWELL, EDWIN T.; GARCIA, MARIE L.; MEYERS, CHARLES E.

    2001-01-01

    The(mu)ChemLab(trademark) Laboratory Directed Research and Development (LDRD) Grand Challenge project began in October 1996 and ended in September 2000. The technical managers of the(mu)ChemLab(trademark) project and the LDRD office, with the support of a consultant, conducted a competitive technical and market demand intelligence analysis of the(mu)ChemLab(trademark). The managers used this knowledge to make project decisions and course adjustments. CTI/MDI positively impacted the project's technology development, uncovered potential technology partnerships, and supported eventual industry partner contacts. CTI/MDI analysis is now seen as due diligence and the(mu)ChemLab(trademark) project is now the model for other Sandia LDRD Grand Challenge undertakings. This document describes the CTI/MDI analysis and captures the more important ''lessons learned'' of this Grand Challenge project, as reported by the project's management team

  7. Rozhovor s Jiřím Poláchem a Michaelou Záluskou z Knihovny ÚOCHB

    Czech Academy of Sciences Publication Activity Database

    Burešová, Iva

    2-3 (2016) E-ISSN 1805-2800 Keywords : interview * Institute of Organic Chemistry and Biochemistry of the CAS * library tramformation * chemLib https://www.lib.cas.cz/casopis-informace/knihovna-uochb/

  8. Optimal design of feeding system in steel casting by constrained optimization algorithms based on InteCAST

    Directory of Open Access Journals (Sweden)

    Chang-chun Dong

    2016-11-01

    Full Text Available The traditional foundry industry has developed rapidly in recently years due to advancements in computer technology. Modifying and designing the feeding system has become more convenient with the help of the casting software, InteCAST. A common method of designing a feeding system is to first design the initial systems, run simulations with casting software, analyze the feedback, and then redesign. In this work, genetic, fruit fly, and interior point optimizer (IPOPT algorithms were introduced to guide the optimal riser design for the feeding system. The results calculated by the three optimal algorithms indicate that the riser volume has a weak relationship with the modulus constraint; while it has a close relationship with the volume constraint. Based on the convergence rate, the fruit fly algorithm was obviously faster than the genetic algorithm. The optimized riser was also applied during casting, and was simulated using InteCAST. The numerical simulation results reveal that with the same riser volume, the riser optimized by the genetic and fruit fly algorithms has a similar improvement on casting shrinkage. The IPOPT algorithm has the advantage of causing the smallest shrinkage porosities, compared to those of the genetic and fruit fly algorithms, which were almost the same.

  9. Comparison of Predicted pKa Values for Some Amino-Acids, Dipeptides and Tripeptides, Using COSMO-RS, ChemAxon and ACD/Labs Methods Comparaison des valeurs de pKa de quelques acides aminés, dipeptides et tripeptides, prédites en utilisant les méthodes COSMO-RS, ChemAxon et ACD/Labs

    Directory of Open Access Journals (Sweden)

    Toure O.

    2013-05-01

    données internes contenant des structures chimiques ainsi que leurs valeurs expérimentales de pKa. L’écart-type moyen des valeurs prédites vaut respectivement 0,596 pour la méthode COSMO-RS, 0,445 pour la méthode ChemAxon et 0,490 pour la méthode ACD/Labs. Au vu de ces résultats, la méthode COSMO-RS apparaît comme une méthode prometteuse pour prédire les valeurs de pKa de molécules d’intérêt dans l’industrie alimentaire pour lesquelles peu de données de pKa sont disponibles comme les peptides, d’autant plus que les méthodes ACD/Labs et ChemAxon ont été paramétrées en utilisant un grand nombre de données expérimentales (incluant certaines des molécules étudiées dans cet article alors que la méthode COSMO-RS a été utilisée d’un point de vue purement prédictif. L’objectif final de cette étude est d’utiliser ces valeurs de pKa dans un modèle thermodynamique prédictif pour des produits d’intérêt dans l’industrie alimentaire. Pour ce faire, les effets de certains facteurs (comme le traitement des conformations dans les calculs COSMO-RS,l’infuence de la force ionique pouvant influencer la comparaison entre les données expérimentales et les données prédites, seront discutés.

  10. Simulations of the Holuhraun eruption 2014 with WRF-Chem and evaluation with satellite and ground based SO2 measurements

    Science.gov (United States)

    Hirtl, Marcus; Arnold-Arias, Delia; Flandorfer, Claudia; Maurer, Christian; Mantovani, Simone; Natali, Stefano

    2016-04-01

    Volcanic eruptions, with gas or/and particle emissions, directly influence our environment, with special significance when they either occur near inhabited regions or are transported towards them. In addition to the well-known affectation of air traffic, with large economic impacts, the ground touching plumes can lead directly to an influence of soil, water and even to a decrease of air quality. The eruption of Holuhraun in August 2014 in central Iceland is the country's largest lava and gas eruption since the Lakagígar eruption in 1783. Nevertheless, very little volcanic ash was produced. The main atmospheric threat from this event was the SO2 pollution that frequently violated the Icelandic National Air Quality Standards in many population centers. However, the SO2 affectation was not limited to Iceland but extended to mainland Europe. The on-line coupled model WRF-Chem is used to simulate the dispersion of SO2 for this event that affected the central European regions. The volcanic emissions are considered in addition to the anthropogenic and biogenic ground sources at European scale. A modified version of WRF-Chem version 4.1 is used in order to use time depending injection heights and mass fluxes which were obtained from in situ observations. WRF-Chem uses complex gas- (RADM2) and aerosol- (MADE-SORGAM) chemistry and is operated on a European domain (12 km resolution), and a nested grid covering the Alpine region (4 km resolution). The study is showing the evaluation of the model simulations with satellite and ground based measurement data of SO2. The analysis is conducted on a data management platform, which is currently developed in the frame of the ESA-funded project TAMP "Technology and Atmospheric Mission Platform": it provides comprehensive functionalities to visualize and numerically compare data from different sources (model, satellite and ground-measurements).

  11. Lightning NOx emissions over the USA constrained by TES ozone observations and the GEOS-Chem model

    Directory of Open Access Journals (Sweden)

    K. E. Pickering

    2010-01-01

    Full Text Available Improved estimates of NOx from lightning sources are required to understand tropospheric NOx and ozone distributions, the oxidising capacity of the troposphere and corresponding feedbacks between chemistry and climate change. In this paper, we report new satellite ozone observations from the Tropospheric Emission Spectrometer (TES instrument that can be used to test and constrain the parameterization of the lightning source of NOx in global models. Using the National Lightning Detection (NLDN and the Long Range Lightning Detection Network (LRLDN data as well as the HYPSLIT transport and dispersion model, we show that TES provides direct observations of ozone enhanced layers downwind of convective events over the USA in July 2006. We find that the GEOS-Chem global chemistry-transport model with a parameterization based on cloud top height, scaled regionally and monthly to OTD/LIS (Optical Transient Detector/Lightning Imaging Sensor climatology, captures the ozone enhancements seen by TES. We show that the model's ability to reproduce the location of the enhancements is due to the fact that this model reproduces the pattern of the convective events occurrence on a daily basis during the summer of 2006 over the USA, even though it does not well represent the relative distribution of lightning intensities. However, this model with a value of 6 Tg N/yr for the lightning source (i.e.: with a mean production of 260 moles NO/Flash over the USA in summer underestimates the intensities of the ozone enhancements seen by TES. By imposing a production of 520 moles NO/Flash for lightning occurring in midlatitudes, which better agrees with the values proposed by the most recent studies, we decrease the bias between TES and GEOS-Chem ozone over the USA in July 2006 by 40%. However, our conclusion on the strength of the lightning source of NOx is limited by the fact that the contribution from the stratosphere is underestimated in the GEOS-Chem simulations.

  12. Twelve-month, 12 km resolution North American WRF-Chem v3.4 air quality simulation: performance evaluation

    Directory of Open Access Journals (Sweden)

    C. W. Tessum

    2015-04-01

    Full Text Available We present results from and evaluate the performance of a 12-month, 12 km horizontal resolution year 2005 air pollution simulation for the contiguous United States using the WRF-Chem (Weather Research and Forecasting with Chemistry meteorology and chemical transport model (CTM. We employ the 2005 US National Emissions Inventory, the Regional Atmospheric Chemistry Mechanism (RACM, and the Modal Aerosol Dynamics Model for Europe (MADE with a volatility basis set (VBS secondary aerosol module. Overall, model performance is comparable to contemporary modeling efforts used for regulatory and health-effects analysis, with an annual average daytime ozone (O3 mean fractional bias (MFB of 12% and an annual average fine particulate matter (PM2.5 MFB of −1%. WRF-Chem, as configured here, tends to overpredict total PM2.5 at some high concentration locations and generally overpredicts average 24 h O3 concentrations. Performance is better at predicting daytime-average and daily peak O3 concentrations, which are more relevant for regulatory and health effects analyses relative to annual average values. Predictive performance for PM2.5 subspecies is mixed: the model overpredicts particulate sulfate (MFB = 36%, underpredicts particulate nitrate (MFB = −110% and organic carbon (MFB = −29%, and relatively accurately predicts particulate ammonium (MFB = 3% and elemental carbon (MFB = 3%, so that the accuracy in total PM2.5 predictions is to some extent a function of offsetting over- and underpredictions of PM2.5 subspecies. Model predictive performance for PM2.5 and its subspecies is in general worse in winter and in the western US than in other seasons and regions, suggesting spatial and temporal opportunities for future WRF-Chem model development and evaluation.

  13. ChemCam activities and discoveries during the nominal mission of the Mars Science Laboratory in Gale crater, Mars

    Science.gov (United States)

    Maurice, Sylvestre; Clegg, Samuel M.; Wiens, Roger C.; Gasnault, O.; Rapin, W.; Forni, O.; Cousin, Agnes; Sautter, V.; Mangold, Nicolas; Le Deit, L.; Nachon, Marion; Anderson, Ryan; Lanza, Nina; Fabre, Cecile; Payre, Valerie; Lasue, Jeremie; Meslin, Pierre-Yves; LeVeille, Richard A.; Barraclough, Bruce; Beck, Pierre; Bender, Steven C.; Berger, Gilles; Bridges, John C.; Bridges, Nathan; Dromert, Gilles; Dyar, M. Darby; Francis, Raymond; Frydenvang, Jens; Gondet, B.; Ehlmann, Bethany L.; Herkenhoff, Kenneth E.; Johnson, Jeffrey R.; Langevin, Yves; Madsen Morten B.,; Melikechi, N.; Lacour, J.-L.; Le Mouelic, Stephane; Lewin, Eric; Newsom, Horton E.; Ollila, Ann M.; Pinet, Patrick; Schroder, S.; Sirven, Jean-Baptiste; Tokar, Robert L.; Toplis, M.J.; d'Uston, Claude; Vaniman, David; Vasavada, Ashwin R.

    2016-01-01

    At Gale crater, Mars, ChemCam acquired its first laser-induced breakdown spectroscopy (LIBS) target on Sol 13 of the landed portion of the mission (a Sol is a Mars day). Up to Sol 800, more than 188000 LIBS spectra were acquired on more than 5800 points distributed over about 650 individual targets. We present a comprehensive review of ChemCam scientific accomplishments during that period, together with a focus on the lessons learned from the first use of LIBS in space. For data processing, we describe new tools that had to be developed to account for the uniqueness of Mars data. With regard to chemistry, we present a summary of the composition range measured on Mars for major-element oxides (SiO2, TiO2, Al2O3, FeOT, MgO, CaO, Na2O, K2O) based on various multivariate models, with associated precisions. ChemCam also observed H, and the non-metallic elements C, O, P, and S, which are usually difficult to quantify with LIBS. F and Cl are observed through their molecular lines. We discuss the most relevant LIBS lines for detection of minor and trace elements (Li, Rb, Sr, Ba, Cr, Mn, Ni, and Zn). These results were obtained thanks to comprehensive ground reference datasets, which are set to mimic the expected mineralogy and chemistry on Mars. With regard to the first use of LIBS in space, we analyze and quantify, often for the first time, each of the advantages of using stand-off LIBS in space: no sample preparation, analysis within its petrological context, dust removal, sub-millimeter scale investigation, multi-point analysis, the ability to carry out statistical surveys and whole-rock analyses, and rapid data acquisition. We conclude with a discussion of ChemCam performance to survey the geochemistry of Mars, and its valuable support of decisions about selecting where and whether to make observations with more time and resource-intensive tools in the rover's instrument suite. In the end, we present a bird's-eye view of the many scientific results: discovery of felsic

  14. Comparison of the Active Bagnold Dune Field with Other Aeolian Deposits Observed at Gale using ChemCam Data.

    Science.gov (United States)

    Cousin, A.; Dehouck, E.; Meslin, P. Y.; Williams, A. J.; Stein, N.; Gasnault, O.; Bridges, N.; Ehlmann, B. L.; Schröder, S.; Payre, V.; Rapin, W.; Pinet, P. C.; Sautter, V.; Lanza, N.; Lasue, J.; Maurice, S.; Wiens, R. C.

    2017-12-01

    The Curiosity rover at Gale crater, Mars, had the opportunity to investigate an active dune field called Bagnold Dunes for the first time on another planet. The objectives of this campaign were threefold: Understand the present-day aeolian processes on Mars by investigating the grain size of the particles and their dynamics; Understand the past aeolian processes by looking at the morphology and texture of the dunes; and Investigate the source of the dunes material by measuring their chemistry and mineralogy. The ChemCam instrument acquired a large data volume during this campaign: 18 targets on barchan dunes, 15 targets on a linear dune and then 3 targets on a mega-ripple. In this study, we compare the Bagnold Dunes data to those acquired on soil patches (Aeolis Palus soils) along the traverse corresponding to 60 targets. We have observed that the major oxide composition of the dunes is similar to that of Aeolis Palus soils, with the exception of the FeO and MnO contents that are slightly more elevated in the dunes. Moreover, the material from the dunes and more particularly the coarser particles ( 200 microns) are depleted in volatiles (mostly H) compared to the Aeolis Palus soils. The grain size analyses show that the dunes are depleted in fine-grained particles (fine-grained particles is that the dunes, being active, have undergone physical sorting and therefore have lost their finest particles that seem to be the carrier of the volatiles (amorphous component and dust). Moreover, the dunes seem to be enriched in mafic minerals compared to the Aeolis Palus soils, as also shown by the CheMin and APXS instruments. However, thanks to the small footprint of ChemCam, we have shown that the coarsest particles were even more enriched in mafic minerals than the finer ones, in agreement with multispectral ChemCam passive and Mastcam observations. Therefore, the olivine abundance measured by CheMin (analysing only particles < 150 microns) could represent a lower limit with

  15. Assessment of particulate accumulation climatology under inversions in Glacier Bay for the 2008 tourist season using WRF/Chem data

    Science.gov (United States)

    Pirhalla, Michael A.

    Each summer, roughly one million tourists come to Southeast Alaska aboard cruise ships to see the pristine landscape and wildlife. Tourism is an integral component in the economy for most of the towns and villages on the Alaska Panhandle. With ship emissions only modestly regulated, there have been some concerns regarding the potential environmental impacts that cruise ships have on air quality, wildlife, and visitor experience. Cruise ships travel to remote regions, and are frequently the only anthropogenic emissions source in federally protected parks, such as Glacier Bay National Park and Preserve. In the absence of winds and synoptic scale storm systems common in the Gulf of Alaska, temperature inversions frequently develop inside Glacier Bay due to radiative cooling influenced by the complex topography inside the park. Inversions act as a lid, and may trap pollutants from cruise-ship emissions depending on the meteorological conditions present. Since meteorological observations are sparse and frequently skewed to easily accessible locations, data from the Weather Research and Forecasting Model, coupled with a chemistry package (WRF/Chem), were used to examine the physical and chemical processes that are impossible to determine through direct observations. Model simulation data for 124 days during the 2008 tourist season (May 15 to September 15), including a cruise-ship emission inventory for all 225 cruise ship entries in Glacier Bay, was analyzed. Evaluation of WRF/Chem through meteorological observations reveals that the model accurately captures the synoptic conditions for most of the summer, despite problems with complex topography. WRF/Chem simulated quasi-multi-day inversion events, with strengths as high as 6.7 K (100 m)-1. Inversions were present in all grid-cell locations in Glacier Bay, with inversions occurring on average of 42% of the days during the tourist season. WRF/Chem was able to model PM 10 (particulate matter with diameter less than 10

  16. Sur les constantes d'intégration en relativité générale

    OpenAIRE

    Mizony , Michel

    2017-01-01

    Sur les constantes d'intégration en relativité générale Michel Mizony Institut Camille Jordan, Umr 5208, Université Lyon 1 Résumé : On constate facilement que la relativité générale est traitée différemment en Occident et en Russie; plus exactement il y a un refus en occident de voir que la solution d'un problème gravitationnelle dépend de la forme de la métrique choisie; en effet pour la plupart des problèmes la résolution des équations d'Einstein fait intervenir deux sortes de constantes d'...

  17. Comment on "Study of dielectric relaxations of anhydrous trehalose and maltose glasses" [J. Chem. Phys. 134, 014508 (2011)].

    Science.gov (United States)

    Kaminski, K; Wlodarczyk, P; Paluch, M

    2011-10-28

    Very recently Kwon et al. [H.-J. Kwon, J.-A. Seo, H. K. Kim, and Y. H. Hwang, J. Chem. Phys. 134, 014508 (2011)] published an article on the study of dielectric relaxation in trehalose and maltose glasses. They carried out broadband dielectric measurements at very wide range of temperatures covering supercooled liquid as well as glassy state of both saccharides. It is worth to mention that authors have also applied a new method for obtaining anhydrous glasses of trehalose and maltose that enables avoiding their caramelization. Four relaxation processes were identified in dielectric spectra of both saccharides. The slower one was identified as structural relaxation process the next one, not observed by the others, was assigned as Johari-Goldstein (JG) β-relaxation, while the last two secondary modes were of the same nature as found by Kaminski et al. [K. Kaminski, E. Kaminska, P. Wlodarczyk, S. Pawlus, D. Kimla, A. Kasprzycka, M. Paluch, J. Ziolo, W. Szeja, and K. L. Ngai, J. Phys. Chem. B 112, 12816 (2008)]. In this comment we show that the authors mistakenly assigned the slowest relaxation process as structural mode of disaccharides. We have proven that this relaxation process is an effect of formation of thin layer of air or water between plate of capacitor and sample. The same effect can be observed if plates of capacitor are oxidized. Thus, we concluded that their slowest mode is connected to the dc conduction process while their β JG process is primary relaxation of trehalose and maltose.

  18. Comment on ``Study of dielectric relaxations of anhydrous trehalose and maltose glasses'' [J. Chem. Phys. 134, 014508 (2011)

    Science.gov (United States)

    Kaminski, K.; Wlodarczyk, P.; Paluch, M.

    2011-10-01

    Very recently Kwon et al. [H.-J. Kwon, J.-A. Seo, H. K. Kim, and Y. H. Hwang, J. Chem. Phys. 134, 014508 (2011)] published an article on the study of dielectric relaxation in trehalose and maltose glasses. They carried out broadband dielectric measurements at very wide range of temperatures covering supercooled liquid as well as glassy state of both saccharides. It is worth to mention that authors have also applied a new method for obtaining anhydrous glasses of trehalose and maltose that enables avoiding their caramelization. Four relaxation processes were identified in dielectric spectra of both saccharides. The slower one was identified as structural relaxation process the next one, not observed by the others, was assigned as Johari-Goldstein (JG) β-relaxation, while the last two secondary modes were of the same nature as found by Kaminski et al. [K. Kaminski, E. Kaminska, P. Wlodarczyk, S. Pawlus, D. Kimla, A. Kasprzycka, M. Paluch, J. Ziolo, W. Szeja, and K. L. Ngai, J. Phys. Chem. B 112, 12816 (2008)]. In this comment we show that the authors mistakenly assigned the slowest relaxation process as structural mode of disaccharides. We have proven that this relaxation process is an effect of formation of thin layer of air or water between plate of capacitor and sample. The same effect can be observed if plates of capacitor are oxidized. Thus, we concluded that their slowest mode is connected to the dc conduction process while their β JG process is primary relaxation of trehalose and maltose.

  19. WRF-Chem Simulations of Lightning-NOx Production and Transport in Oklahoma and Colorado Thunderstorms Observed During DC3

    Science.gov (United States)

    Cummings, Kristin A.; Pickering, Kenneth E.; Barth, M.; Bela, M.; Li, Y.; Allen, D.; Bruning, E.; MacGorman, D.; Rutledge, S.; Basarab, B.; hide

    2016-01-01

    The focus of this analysis is on lightning-generated nitrogen oxides (LNOx) and their distribution for two thunderstorms observed during the Deep Convective Clouds and Chemistry (DC3) field campaign in May-June 2012. The Weather Research and Forecasting Chemistry (WRF-Chem) model is used to perform cloud-resolved simulations for the May 29-30 Oklahoma severe convection, which contained one supercell, and the June 6-7 Colorado squall line. Aircraft and ground-based observations (e.g., trace gases, lightning and radar) collected during DC3 are used in comparisons against the model-simulated lightning flashes generated by the flash rate parameterization schemes (FRPSs) incorporated into the model, as well as the model-simulated LNOx predicted in the anvil outflow. Newly generated FRPSs based on DC3 radar observations and Lightning Mapping Array data are implemented in the model, along with previously developed schemes from the literature. The results of these analyses will also be compared between storms to investigate which FRPSs were most appropriate for the two types of convection and to examine the variation in the LNOx production. The simulated LNOx results from WRF-Chem will also be compared against other previously studied mid-latitude thunderstorms.

  20. Implementation and evaluation of online gas-phase chemistry within a regional climate model (RegCM-CHEM4)

    Energy Technology Data Exchange (ETDEWEB)

    Shalaby, A. K.; Zakey, A. S.; Tawfik, A. B.; Solmon, F.; Giorgi, Filippo; Stordal, F.; Sillman, S.; Zaveri, Rahul A.; Steiner, A. L.

    2012-05-22

    The RegCM-CHEM4 is a new online climate-chemistry model based on the International Centre for Theoretical Physics (ICTP) regional climate model (RegCM4). Tropospheric gas-phase chemistry is integrated into the climate model using the condensed version of the Carbon Bond Mechanism (CBM-Z; Zaveri and Peters, 1999) with a fast solver based on radical balances. We evaluate the model over Continental Europe for two different time scales: (1) an event-based analysis of the ozone episode associated with the heat wave of August 2003 and (2) a climatological analysis of a sixyear simulation (2000-2005). For the episode analysis, model simulations show good agreement with European Monitoring and Evaluation Program (EMEP) observations of hourly ozone over different regions in Europe and capture ozone concentrations during and after the August 2003 heat wave event. For long-term climate simulations, the model captures the seasonal cycle of ozone concentrations with some over prediction of ozone concentrations in non-heat wave summers. Overall, the ozone and ozone precursor evaluation shows the feasibility of using RegCM-CHEM4 for decadal-length simulations of chemistry-climate interactions.

  1. Implementation and evaluation of online gas-phase chemistry within a regional climate model (RegCM-CHEM4

    Directory of Open Access Journals (Sweden)

    A. Shalaby

    2012-05-01

    Full Text Available The RegCM-CHEM4 is a new online climate-chemistry model based on the International Centre for Theoretical Physics (ICTP regional climate model (RegCM4. Tropospheric gas-phase chemistry is integrated into the climate model using the condensed version of the Carbon Bond Mechanism (CBM-Z; Zaveri and Peters, 1999 with a fast solver based on radical balances. We evaluate the model over continental Europe for two different time scales: (1 an event-based analysis of the ozone episode associated with the heat wave of August 2003 and (2 a climatological analysis of a six-year simulation (2000–2005. For the episode analysis, model simulations show good agreement with European Monitoring and Evaluation Programme (EMEP observations of hourly ozone over different regions in Europe and capture ozone concentrations during and after the summer 2003 heat wave event. For long-term climate simulations, the model captures the seasonal cycle of ozone concentrations with some over prediction of ozone concentrations in non-heat wave summers. Overall, the ozone and ozone precursor evaluation shows the feasibility of using RegCM-CHEM4 for decadal-length simulations of chemistry-climate interactions.

  2. Interações entre o aluno com surdez, o professor e o intérprete em aulas de física: uma perspectiva Vygotskiana

    Directory of Open Access Journals (Sweden)

    Jaqueline Santos Vargas

    2014-09-01

    Full Text Available O estudo apresenta uma análise das interações entre o aluno com surdez, o professor e o intérprete em sala de aula, além do papel desses sujeitos no processo de inclusão do aluno surdo. Trata-se de uma pesquisa qualitativa realizada em 10 escolas públicas de Ensino Médio de Campo Grande-MS que receberam 24 alunos com surdez. Nessa análise utilizamos a abordagem histórico cultural de Vygotsky. Os resultados evidenciaram que apenas o intérprete interage efetivamente com esses alunos e pouco colabora para que eles interajam com pessoas que não dominam a Língua Brasileira de Sinais. Em sala de aula, o professor transfere ao intérprete a responsabilidade pelo ensino e a aprendizagem desses alunos.

  3. MetrIntSimil—An Accurate and Robust Metric for Comparison of Similarity in Intelligence of Any Number of Cooperative Multiagent Systems

    Directory of Open Access Journals (Sweden)

    Laszlo Barna Iantovics

    2018-02-01

    Full Text Available Intelligent cooperative multiagent systems are applied for solving a large range of real-life problems, including in domains like biology and healthcare. There are very few metrics able to make an effective measure of the machine intelligence quotient. The most important drawbacks of the designed metrics presented in the scientific literature consist in the limitation in universality, accuracy, and robustness. In this paper, we propose a novel universal metric called MetrIntSimil capable of making an accurate and robust symmetric comparison of the similarity in intelligence of any number of cooperative multiagent systems specialized in difficult problem solving. The universality is an important necessary property based on the large variety of designed intelligent systems. MetrIntSimil makes a comparison by taking into consideration the variability in intelligence in the problem solving of the compared cooperative multiagent systems. It allows a classification of the cooperative multiagent systems based on their similarity in intelligence. A cooperative multiagent system has variability in the problem solving intelligence, and it can manifest lower or higher intelligence in different problem solving tasks. More cooperative multiagent systems with similar intelligence can be included in the same class. For the evaluation of the proposed metric, we conducted a case study for more intelligent cooperative multiagent systems composed of simple computing agents applied for solving the Symmetric Travelling Salesman Problem (STSP that is a class of NP-hard problems. STSP is the problem of finding the shortest Hamiltonian cycle/tour in a weighted undirected graph that does not have loops or multiple edges. The distance between two cities is the same in each opposite direction. Two classes of similar intelligence denoted IntClassA and IntClassB were identified. The experimental results show that the agent belonging to IntClassA intelligence class is less

  4. O papel do intérprete de LIBRAS no processo de aprendizagem do aluno surdo nos anos iniciais do ensino fundamental

    OpenAIRE

    Silva, Kely Cristiane da; Universidade do Estado de Mato Grosso-Unemat, Sinop; Oliveira, Adil Antonio Alves de

    2014-01-01

    Este artigo tem com objetivo compreender como se dá o trabalho do intérprete de LIBRAS na Escola Municipal Jurandir Liberino de Mesquita, em Sinop. A metodologia utilizada foi à pesquisa qualitativa com observação participante por meio de entrevistas semiestruturadas. Buscou-se analisar a relação aluno/professor e intérprete em sala de aula, no processo de alfabetização. Os fundamentos teóricos de Carlos Skliar, Karin Strobel e Ronice Müller Quadros embasam o artigo. Os dados demonstraram que...

  5. ChemSkill Builder 2000, Version 6.1 [CD-ROM] (by James D. Spain and Harold J. Peters)

    Science.gov (United States)

    Keeney-Kennicutt, Reviewed By Wendy L.

    2000-07-01

    One of the major challenges for faculty teaching general chemistry is how to encourage students to practice solving problems. We know that for students to develop chemical intuition and problem-solving skills, they must "get their hands dirty" as they decipher and unravel problems inherent to our discipline. One tool that I've used since its release in 1996 is the ChemSkill Builder, an electronic homework package. The latest version, ChemSkill Builder (CSB) 2000, version 6.1, is an excellent, effective integration of teaching and testing most quantitative and conceptual learning objectives in an interactive way. It is inexpensive and easy to use for both students and faculty. The CSB 2000 package of personalized problem sets, specifically designed to complement most general chemistry courses, is a program on CD-ROM for PC Windows users (3.1, 95, or 98), with more than 1500 questions and a 3 1/2-in. record-management disk. There is a separate grade-management disk for the instructor. It has 24 gradable chapters, each with 5 or 6 sections, plus two new chapters that are not graded: Polymer Chemistry and an Appendix of Chemical Skills. Each section begins with a short review of the topic and many have interactive explanations. If students miss an answer, they are given a second chance for 70% credit. If they still miss, the worked-out solution is presented in detail. Students can work each section as many times as they wish to improve their scores. Periodically, the students download their data directly into a PC set up by the instructor. The data can be easily converted into an ASCII file and merged with a spreadsheet. The use of CD-ROM solves the sporadic problems associated with previous versions on 3 1/2-in. disks: software glitches, failed disks, and system incompatibilities. The quality and number of graphics and interactive exercises are much improved in this latest version. I particularly enjoyed the interactive explanations of significant figures and

  6. Interactions between volatile organic compounds and reactive halogen in the tropical marine atmosphere using WRF-Chem

    Science.gov (United States)

    Badia, Alba; Reeves, Claire E.; Baker, Alex; Volkamer, Rainer; von Glasow, Roland

    2016-04-01

    Halogen species (chlorine, bromine and iodine) are known to play an important role in the chemistry and oxidizing capacity of the troposphere, particularly in the marine boundary layer (MBL). Reactive halogens cause ozone (O3) destruction, change the HOx and NOX partitioning, affect the oxidation of volatile organic compounds (VOCs) and mercury, reduce the lifetime of methane, and take part in new particle formation. Numerical models predicted that reactive halogen compounds account for 30% of O3 destruction in the MBL and 5-20% globally. There are indications that the chemistry of reactive halogens and oxygenated VOCs (OVOCs) in the tropics are inter-related. Moreover, the presence of aldehydes, such as glyoxal (CHOCHO), has a potential impact on radical cycling and secondary organic aerosol (SOA) formation in the MBL and free troposphere (FT). Model calculations suggest aldehydes to be an important sink for bromine atoms and hence competition for their reaction with O3 forming BrO and so illustrating a link between the cycles of halogens and OVOCs in the marine atmosphere. The main objective of this contribution is to investigate the atmospheric chemistry in the tropical East Pacific with a focus on reactive halogens and OVOCs and their links using the latest version of the Weather Research and Forecasting (WRF) model coupled with Chemistry (WRF-Chem) and field data from the TORERO campaign. WRF-Chem is a highly flexible community model for atmospheric research where aerosol-radiation-cloud feedback processes are taken into account. Our current reaction mechanism in WRF-Chem is based on the MOZART mechanism and has been extended to include bromine, chlorine and iodine chemistry. The MOZART mechanism includes detailed gas-phase chemistry of CHOCHO formation as well as state-of-the-science pathways to form SOA. Oceanic emissions of aldehydes, including CHOCHO, and of organic halogens based on measurements from the TORERO campaign have been added into the model. Sea

  7. DayCent-Chem Simulations of Ecological and Biogeochemical Processes of Eight Mountain Ecosystems in the United States

    Science.gov (United States)

    Hartman, Melannie D.; Baron, Jill S.; Clow, David W.; Creed, Irena F.; Driscoll, Charles T.; Ewing, Holly A.; Haines, Bruce D.; Knoepp, Jennifer; Lajtha, Kate; Ojima, Dennis S.; Parton, William J.; Renfro, Jim; Robinson, R. Bruce; Van Miegroet, Helga; Weathers, Kathleen C.; Williams, Mark W.

    2009-01-01

    Atmospheric deposition of nitrogen (N) and sulfur (S) cause complex responses in ecosystems, from fertilization to forest ecosystem decline, freshwater eutrophication to acidification, loss of soil base cations, and alterations of disturbance regimes. DayCent-Chem, an ecosystem simulation model that combines ecosystem nutrient cycling and plant dynamics with aqueous geochemical equilibrium calculations, was developed to address ecosystem responses to combined atmospheric N and S deposition. It is unique among geochemically-based models in its dynamic biological cycling of N and its daily timestep for investigating ecosystem and surface water chemical response to episodic events. The model was applied to eight mountainous watersheds in the United States. The sites represent a gradient of N deposition across locales, from relatively pristine to N-saturated, and a variety of ecosystem types and climates. Overall, the model performed best in predicting stream chemistry for snowmelt-dominated sites. It was more difficult to predict daily stream chemistry for watersheds with deep soils, high amounts of atmospheric deposition, and a large degree of spatial heterogeneity. DayCent-Chem did well in representing plant and soil carbon and nitrogen pools and fluxes. Modeled stream nitrate (NO3-) and ammonium (NH4+) concentrations compared well with measurements at all sites, with few exceptions. Simulated daily stream sulfate (SO42-) concentrations compared well to measured values for sites where SO42- deposition has been low and where SO42- adsorption/desorption reactions did not seem to be important. The concentrations of base cations and silica in streams are highly dependent on the geochemistry and weathering rates of minerals in each catchment, yet these were rarely, if ever, known. Thus, DayCent-Chem could not accurately predict weathering products for some catchments. Additionally, few data were available for exchangeable soil cations or the magnitude of base cation

  8. Evaluation and comparison of O3 and PM10 forecasts of ALARO-CAMx and WRF-Chem

    Science.gov (United States)

    Flandorfer, Claudia; Hirtl, Marcus

    2017-04-01

    ZAMG runs two models for Air-Quality forecasts operationally: ALARO-CAMx and WRF-Chem. ALARO-CAMx is a combination of the meteorological model ALARO and the photochemical dispersion model CAMx and is operated at ZAMG by order of the regional governments since 2005. The emphasis of this modeling system is to predict ozone peaks in the North-east Austrian flatlands. Two modeling domains are used with the highest resolution (5 km) in the Alpine region. Various new features have been implemented in the model in the past to improve the daily forecasts, e.g. data assimilation of O3 and PM10 observations from the Austrian measurement network (with optimum interpolation technique), MACC-II boundary conditions and the combination of high resolved emission inventories for Austria with TNO and EMEP data. The biogenic emissions are provided by the SMOKE model. The model runs 2 times per day for a period of 48 hours. The second model which is operational is the on-line coupled model WRF-Chem. Meteorology is simulated simultaneously with the emission, turbulent mixing, transport, transformation as well as the fate of trace gases and aerosols. 2 domains are used for the simulations. The mother domain covers Europe with a resolution of 12 km. The inner domain includes the Alpine region with a horizontal resolution of 4km. The model runs 2 times per day for a period of 72 hours and is initialized with ECMWF forecasts. The evaluation of both models is conducted for the months January to September 2016 with the main focus on the forecasts of ozone. The measurements of the Air-Quality stations are compared with the area forecasts for every province of Austria. Besides the evaluation a comparison of the forecasts of ALARO-CAMx and WRF-Chem is done. The summer 2016 was one of the 11th warmest summers since the beginning of the meteorological measurements in Austria, but one of the 15th rainiest summers, too. Due to the meteorological conditions, only two exceedances of the information

  9. The ChemCam Instrument Suite on the Mars Science Laboratory (MSL) Rover: Science Objectives and Mast Unit Description

    Science.gov (United States)

    Maurice, S.; Wiens, R.C.; Saccoccio, M.; Barraclough, B.; Gasnault, O.; Forni, O.; Mangold, N.; Baratoux, D.; Bender, S.; Berger, G.; Bernardin, J.; Berthé, M.; Bridges, N.; Blaney, D.; Bouyé, M.; Caïs, P.; Clark, B.; Clegg, S.; Cousin, A.; Cremers, D.; Cros, A.; DeFlores, L.; Derycke, C.; Dingler, B.; Dromart, G.; Dubois, B.; Dupieux, M.; Durand, E.; d'Uston, L.; Fabre, C.; Faure, B.; Gaboriaud, A.; Gharsa, T.; Herkenhoff, K.; Kan, E.; Kirkland, L.; Kouach, D.; Lacour, J.-L.; Langevin, Y.; Lasue, J.; Le Mouélic, S.; Lescure, M.; Lewin, E.; Limonadi, D.; Manhès, G.; Mauchien, P.; McKay, C.; Meslin, P.-Y.; Michel, Y.; Miller, E.; Newsom, Horton E.; Orttner, G.; Paillet, A.; Parès, L.; Parot, Y.; Pérez, R.; Pinet, P.; Poitrasson, F.; Quertier, B.; Sallé, B.; Sotin, Christophe; Sautter, V.; Séran, H.; Simmonds, J.J.; Sirven, J.-B.; Stiglich, R.; Striebig, N.; Thocaven, J.-J.; Toplis, M.J.; Vaniman, D.

    2012-01-01

    ChemCam is a remote sensing instrument suite on board the "Curiosity" rover (NASA) that uses Laser-Induced Breakdown Spectroscopy (LIBS) to provide the elemental composition of soils and rocks at the surface of Mars from a distance of 1.3 to 7 m, and a telescopic imager to return high resolution context and micro-images at distances greater than 1.16 m. We describe five analytical capabilities: rock classification, quantitative composition, depth profiling, context imaging, and passive spectroscopy. They serve as a toolbox to address most of the science questions at Gale crater. ChemCam consists of a Mast-Unit (laser, telescope, camera, and electronics) and a Body-Unit (spectrometers, digital processing unit, and optical demultiplexer), which are connected by an optical fiber and an electrical interface. We then report on the development, integration, and testing of the Mast-Unit, and summarize some key characteristics of ChemCam. This confirmed that nominal or better than nominal performances were achieved for critical parameters, in particular power density (>1 GW/cm2). The analysis spot diameter varies from 350 μm at 2 m to 550 μm at 7 m distance. For remote imaging, the camera field of view is 20 mrad for 1024×1024 pixels. Field tests demonstrated that the resolution (˜90 μrad) made it possible to identify laser shots on a wide variety of images. This is sufficient for visualizing laser shot pits and textures of rocks and soils. An auto-exposure capability optimizes the dynamical range of the images. Dedicated hardware and software focus the telescope, with precision that is appropriate for the LIBS and imaging depths-of-field. The light emitted by the plasma is collected and sent to the Body-Unit via a 6 m optical fiber. The companion to this paper (Wiens et al. this issue) reports on the development of the Body-Unit, on the analysis of the emitted light, and on the good match between instrument performance and science specifications.

  10. The ChemCam instrument suite on the Mars science laboratory (MSL) rover: Science objectives and mast unit description

    International Nuclear Information System (INIS)

    Maurice, S.; Gasnault, O.; Forni, O.; Baratoux, D.; Berger, G.; Cousin, A.; Cros, A.; Dupieux, M.; D'Uston, L.; Gharsa, T.; Lasue, J.; Meslin, P.Y.; Orttner, G.; Pares, L.; Parot, Y.; Pinet, P.; Salle, B.; Seran, H.; Thocaven, J.J.; Toplis, M.J.; Wiens, R.C.; Barraclough, B.; Bender, S.; Bernardin, J.; Clegg, S.; Dingler, B.; Lasue, J.; Stiglich, R.; Vaniman, D.; Saccoccio, M.; Faure, B.; Gaboriaud, A.; Michel, Y.; Paillet, A.; Perez, R.; Mangold, N.; Le Mouelic, S.; Sotin, C.; Berthe, M.; Langevin, Y.; Berthe, M.; Langevin, Y.; Bridges, N.; Blaney, D.; DeFlores, L.; Kan, E.; Limonadi, D.; Miller, E.; Sotin, C.; Simmonds, J.J.; Bouye, M.; Dubois, B.; Kouach, D.; Striebig, N.; Cais, P.; Quertier, B.; Clark, B.; Cremers, D.; Derycke, C.; Durand, E.; Dromart, G.; Fabre, C.; Herkenhoff, K.; Kirkland, L.; Lacour, J.L.; Mauchien, P.; Salle, B.; Sirven, J.B.; Lewin, E.; Lewin, E.; Manhes, G.; McKay, C.; Newsom, H.E.; Lescure, M.; Sautter, V.; Vaniman, D.

    2012-01-01

    ChemCam is a remote sensing instrument suite on board the 'Curiosity' rover (NASA) that uses Laser-Induced Breakdown Spectroscopy (LIBS) to provide the elemental composition of soils and rocks at the surface of Mars from a distance of 1.3 to 7 m, and a telescopic imager to return high resolution context and micro-images at distances greater than 1.16 m. We describe five analytical capabilities: rock classification, quantitative composition, depth profiling, context imaging, and passive spectroscopy. They serve as a toolbox to address most of the science questions at Gale crater. ChemCam consists of a Mast-Unit (laser, telescope, camera, and electronics) and a Body-Unit (spectrometers, digital processing unit, and optical de-multiplexer), which are connected by an optical fiber and an electrical interface. We then report on the development, integration, and testing of the Mast-Unit, and summarize some key characteristics of ChemCam. This confirmed that nominal or better than nominal performances were achieved for critical parameters, in particular power density (≥ 1 GW/cm 2 ). The analysis spot diameter varies from 350 μm at 2 m to 550 μm at 7 m distance. For remote imaging, the camera field of view is 20 mrad for 1024*1024 pixels. Field tests demonstrated that the resolution (∼ 90 μrad) made it possible to identify laser shots on a wide variety of images. This is sufficient for visualizing laser shot pits and textures of rocks and soils. An auto-exposure capability optimizes the dynamical range of the images. Dedicated hardware and software focus the telescope, with precision that is appropriate for the LIBS and imaging depths-of-field. The light emitted by the plasma is collected and sent to the Body-Unit via a 6 m optical fiber. The companion to this paper (Wiens et al. this issue) reports on the development of the Body-Unit, on the analysis of the emitted light, and on the good match between instrument performance and science specifications. (authors)

  11. NutriChem: a systems chemical biology resource to explore the medicinal value of plant-based foods

    DEFF Research Database (Denmark)

    Jensen, Kasper; Panagiotou, Gianni; Kouskoumvekaki, Irene

    2015-01-01

    million MEDLINE abstracts for information thatlinks plant-based foods with their small moleculecomponents and human disease phenotypes. Nu-triChem contains text-mined data for 18478 pairs of1772 plant-based foods and 7898 phytochemicals,and 6242 pairs of 1066 plant-based foods and 751diseases. In addition......There is rising evidence of an inverse association be-tween chronic diseases and diets characterized byrich fruit and vegetable consumption. Dietary com-ponents may act directly or indirectly on the humangenome and modulate multiple processes involvedin disease risk and disease progression. However......, it includes predicted associa-tions for 548 phytochemicals and 252 diseases. Tothe best of our knowledge this database is the onlyresource linking the chemical space of plant-basedfoods with human disease phenotypes and providesa foundation for understanding mechanistically theconsequences of eating behaviors...

  12. A atuação do intérprete educacional de Língua Brasileira de Sinais no Ensino Médio

    Directory of Open Access Journals (Sweden)

    Laura Jane Messias Belém

    2017-02-01

    Full Text Available O ensino médio tem sido um espaço educacional pouco estudado, e a ação do intérprete de Libras neste contexto ainda menos discutida. O grande número de professores e disciplinas, e seu caráter de formação geral e profissionalizante o caracterizam como um ambiente singular, que merece ser pesquisado, especialmente quando estão presentes jovens surdos usuários de Libras que precisam ter acesso a temáticas específicas em diferentes áreas técnicas. A situação de cada um dos intérpretes assistindo sua própria atuação e comentando-a foi filmada e é sobre este material que foi conduzida a análise dos dados, em quatro eixos referentes ao trabalho desempenhado: as relações e trocas ocorridas no convívio entre intérprete educacional e professores, como se constitui ou se realiza no espaço de conhecimento; a postura ideal, uma vez que o corpo fala; as angústias sentidas e desencadeadas diante do seu trabalho, se um mediador ou um "professor" e o papel que o intérprete de Libras desempenha no cenário educacional, na ótica do próprio profissional.

  13. Construction d’un outil pour évaluer le degré d’intégration des TIC dans l’enseignement

    Directory of Open Access Journals (Sweden)

    Pierre-François Coen

    2006-01-01

    Full Text Available Après un bref survol des enjeux liés à l’intégration des TIC dans l’enseignement, cet article présente le processus de construction d’un instrument (les Vignettes de situation pour l’intégration des TIC ou Visi-TIC destiné à évaluer le degré d’intégration des TIC dans l’enseignement. Il présente les différentes étapes d’élaboration et de validation de cet outil. Proposé en deux variantes (française/allemande pour des élèves âgés de 6 à 7 ans jusqu’à 18 ans, ce nouvel outil s’appuie sur le modèle systémique de l’innovation de Depover et Strebelle (1997, et présente l’avantage d’envisager l’intégration des TIC dans une dynamique de changement.

  14. The IntFOLD server: an integrated web resource for protein fold recognition, 3D model quality assessment, intrinsic disorder prediction, domain prediction and ligand binding site prediction.

    Science.gov (United States)

    Roche, Daniel B; Buenavista, Maria T; Tetchner, Stuart J; McGuffin, Liam J

    2011-07-01

    The IntFOLD server is a novel independent server that integrates several cutting edge methods for the prediction of structure and function from sequence. Our guiding principles behind the server development were as follows: (i) to provide a simple unified resource that makes our prediction software accessible to all and (ii) to produce integrated output for predictions that can be easily interpreted. The output for predictions is presented as a simple table that summarizes all results graphically via plots and annotated 3D models. The raw machine readable data files for each set of predictions are also provided for developers, which comply with the Critical Assessment of Methods for Protein Structure Prediction (CASP) data standards. The server comprises an integrated suite of five novel methods: nFOLD4, for tertiary structure prediction; ModFOLD 3.0, for model quality assessment; DISOclust 2.0, for disorder prediction; DomFOLD 2.0 for domain prediction; and FunFOLD 1.0, for ligand binding site prediction. Predictions from the IntFOLD server were found to be competitive in several categories in the recent CASP9 experiment. The IntFOLD server is available at the following web site: http://www.reading.ac.uk/bioinf/IntFOLD/.

  15. Evaluation of UTLS Carbon Monoxide Simulations in GMI and GEOS-Chem Chemical Transport Models using Aura MLS Observations

    Science.gov (United States)

    Huang, Lei; Jiang, Jonathan H.; Murray, Lee T.; Damon, Megan R.; Su, Hui; Livesey, Nathaniel J.

    2016-01-01

    This study evaluates the distribution and variation of carbon monoxide (CO) in the upper troposphere and lower stratosphere (UTLS) during 2004-2012 as simulated by two chemical transport models, using the latest version of Aura Microwave Limb Sounder (MLS) observations. The simulated spatial distributions, temporal variations and vertical transport of CO in the UTLS region are compared with those observed by MLS. We also investigate the impact of surface emissions and deep convection on CO concentrations in the UTLS over different regions, using both model simulations and MLS observations. Global Modeling Initiative (GMI) and GEOS-Chem simulations of UTLS CO both show similar spatial distributions to observations. The global mean CO values simulated by both models agree with MLS observations at 215 and 147 hPa, but are significantly underestimated by more than 40% at 100 hPa. In addition, the models underestimate the peak CO values by up to 70% at 100 hPa, 60% at 147 hPa and 40% at 215 hPa, with GEOS-Chem generally simulating more CO at 100 hPa and less CO at 215 hPa than GMI. The seasonal distributions of CO simulated by both models are in better agreement with MLS in the Southern Hemisphere (SH) than in the Northern Hemisphere (NH), with disagreements between model and observations over enhanced CO regions such as southern Africa. The simulated vertical transport of CO shows better agreement with MLS in the tropics and the SH subtropics than the NH subtropics. We also examine regional variations in the relationships among surface CO emission, convection and UTLS CO concentrations. The two models exhibit emission-convection- CO relationships similar to those observed by MLS over the tropics and some regions with enhanced UTLS CO.

  16. Towards a Comprehensive Dynamic-chemistry Assimilation for Eos-Chem: Plans and Status in NASA's Data Assimilation Office

    Science.gov (United States)

    Pawson, Steven; Lin, Shian-Jiann; Rood, Richard B.; Stajner, Ivanka; Nebuda, Sharon; Nielsen, J. Eric; Douglass, Anne R.

    2000-01-01

    In order to support the EOS-Chem project, a comprehensive assimilation package for the coupled chemical-dynamical system is being developed by the Data Assimilation Office at NASA GSFC. This involves development of a coupled chemistry/meteorology model and of data assimilation techniques for trace species and meteorology. The model is being developed using the flux-form semi-Lagrangian dynamical core of Lin and Rood, the physical parameterizations from the NCAR Community Climate Model, and atmospheric chemistry modules from the Atmospheric Chemistry and Dynamics branch at NASA GSFC. To date the following results have been obtained: (i) multi-annual simulations with the dynamics-radiation model show the credibility of the package for atmospheric simulations; (ii) initial simulations including a limited number of middle atmospheric trace gases reveal the realistic nature of transport mechanisms, although there is still a need for some improvements. Samples of these results will be shown. A meteorological assimilation system is currently being constructed using the model; this will form the basis for the proposed meteorological/chemical assimilation package. The latter part of the presentation will focus on areas targeted for development in the near and far terms, with the objective of Providing a comprehensive assimilation package for the EOS-Chem science experiment. The first stage will target ozone assimilation. The plans also encompass a reanalysis (ReSTS) for the 1991-1995 period, which includes the Mt. Pinatubo eruption and the time when a large number of UARS observations were available. One of the most challenging aspects of future developments will be to couple theoretical advances in tracer assimilation with the practical considerations of a real environment and eventually a near-real-time assimilation system.

  17. Development and application of a regional-scale atmospheric mercury model based on WRF/Chem: a Mediterranean area investigation.

    Science.gov (United States)

    Gencarelli, Christian Natale; De Simone, Francesco; Hedgecock, Ian Michael; Sprovieri, Francesca; Pirrone, Nicola

    2014-03-01

    The emission, transport, deposition and eventual fate of mercury (Hg) in the Mediterranean area has been studied using a modified version of the Weather Research and Forecasting model coupled with Chemistry (WRF/Chem). This model version has been developed specifically with the aim to simulate the atmospheric processes determining atmospheric Hg emissions, concentrations and deposition online at high spatial resolution. For this purpose, the gas phase chemistry of Hg and a parametrised representation of atmospheric Hg aqueous chemistry have been added to the regional acid deposition model version 2 chemical mechanism in WRF/Chem. Anthropogenic mercury emissions from the Arctic Monitoring and Assessment Programme included in the emissions preprocessor, mercury evasion from the sea surface and Hg released from biomass burning have also been included. Dry and wet deposition processes for Hg have been implemented. The model has been tested for the whole of 2009 using measurements of total gaseous mercury from the European Monitoring and Evaluation Programme monitoring network. Speciated measurement data of atmospheric elemental Hg, gaseous oxidised Hg and Hg associated with particulate matter, from a Mediterranean oceanographic campaign (June 2009), has permitted the model's ability to simulate the atmospheric redox chemistry of Hg to be assessed. The model results highlight the importance of both the boundary conditions employed and the accuracy of the mercury speciation in the emission database. The model has permitted the reevaluation of the deposition to, and the emission from, the Mediterranean Sea. In light of the well-known high concentrations of methylmercury in a number of Mediterranean fish species, this information is important in establishing the mass balance of Hg for the Mediterranean Sea. The model results support the idea that the Mediterranean Sea is a net source of Hg to the atmosphere and suggest that the net flux is ≈30 Mg year(-1) of elemental Hg.

  18. La discrimination : une frontière par rapport à l’intégration

    Directory of Open Access Journals (Sweden)

    Rosita Fibbi

    2010-12-01

    Full Text Available La Suisse s’est dotée d’une politique officielle d’intégration qui s’adresse prioritairement aux nouveaux immigrants. Toutefois les difficultés d’intégration concernent également la jeunesse d’origine immigrée qui réside dans le pays depuis des années. Deux études menées au Forum suisse pour l’étude des migrations et de la population montrent que ces jeunes sont confrontés à la discrimination à l’entrée sur le marché du travail, même lorsqu’ils disposent de qualifications identiques à celles de leurs congénères.Discrimination: a boundary to integrationSwitzerland has developed an official policy of integration with a priority accorded to new immigrants. However, integration difficulties concern also young people of immigrant origins who have lived in the country for a long time. Two studies carried out by the Swiss Forum for the Study of Migrations and the Population show that these young individuals are confronted with discrimination when they seek to enter the work force, even when they dispose of identical qualifications to those of their generation.La discriminación como barrera fronteriza contra la immigraciónSuiza se ha dotado de una política oficial dirigida prioritariamente a los imigrantes recientes. Sin embargo las dificultades de la integración atañen tambien a los jovenes de origen extranjero que residen en el pais desde hace años. Dos estudios realizados por el Foro suizo para el estudio de las migraciones y de la población ponen en evidencia que esos jovenes estan confrontados a la discriminación cuando llegan a la edad de trabajar aunque posean el mismo nivel de cualificación que los autoctonos.

  19. Synthesis of Diphenyl Pyridazinone-based flexible system for ...

    Indian Academy of Sciences (India)

    Pedro Valerga (Departamento de Ciencia de los, Mate- riales e Ingenieria Metalurgica, Facultad de Ciencias,. Campus Universitario del Rio San Pedro, 11510, Puerto. Real, Spain) for solved crystals. References. 1. Desiraju G R 1995 Angew. Chem. 34 2311. 2. Riley K E, Pitonak M, Jurecka P and Hobza P 2010. Chem.

  20. O papel criador do intérprete na efetividade do princípio da dignidade humana

    Directory of Open Access Journals (Sweden)

    Bernardo

    2014-07-01

    Full Text Available Dignidade da pessoa humana, como conceituá-la? Cecília Meirelles definiu, de maneira poética, o vocábulo liberdade: “Essa palavra que o sonho humano alimenta. Que não há ninguém que explique e ninguém que não entenda”. Destarte, pode-se, por analogia, transportar os belos versos para o Direito, e, dessa forma, referir-se à dignidade humana. Realmente, não é tarefa simples definir dignidade, pois seus contornos são, propositadamente, imprecisos e vagos. Nesse sentido, este artigo expõe um estudo da dignidade humana como princípio e em seus aspectos filosóficos e jurídicos, levando ainda em conta a participação do Legislativo, do Judiciário e da própria sociedade para a sua concretização e efetivação, a fim de se chegar a uma análise ao menos razoável desse valor, e, assim, compreender a função do intérprete diante da perspectiva de sua atividade criativa e criadora.

  1. Structural and functional analysis of the symmetrical Type I restriction endonuclease R.EcoR124I(NT.

    Directory of Open Access Journals (Sweden)

    James E Taylor

    Full Text Available Type I restriction-modification (RM systems are comprised of two multi-subunit enzymes, the methyltransferase (∼160 kDa, responsible for methylation of DNA, and the restriction endonuclease (∼400 kDa, responsible for DNA cleavage. Both enzymes share a number of subunits. An engineered RM system, EcoR124I(NT, based on the N-terminal domain of the specificity subunit of EcoR124I was constructed that recognises the symmetrical sequence GAAN(7TTC and is active as a methyltransferase. Here, we investigate the restriction endonuclease activity of R. EcoR124I(NTin vitro and the subunit assembly of the multi-subunit enzyme. Finally, using small-angle neutron scattering and selective deuteration, we present a low-resolution structural model of the endonuclease and locate the motor subunits within the multi-subunit enzyme. We show that the covalent linkage between the two target recognition domains of the specificity subunit is not required for subunit assembly or enzyme activity, and discuss the implications for the evolution of Type I enzymes.

  2. NUTRITION Acides gras polyinsaturés de microalgues : intérêts et développements actuels

    Directory of Open Access Journals (Sweden)

    Poisson Laurent

    2002-03-01

    Full Text Available Commercialisés comme compléments nutritionnels sous forme de capsules ou utilisés comme ingrédients pour la préparation de lait maternisé, les acides gras polyinsaturés (AGPI de la série ôméga3 sont principalement obtenus à partir d’huiles de poisson. Du fait de leur richesse en AGPI, les microalgues constituent une source alternative à fort potentiel pour l’obtention de ces acides gras d’intérêt. Différents travaux, cherchant à améliorer la productivité des photobioréacteurs et les procédés de purification, ont largement contribué à réduire les coûts de production d’AGPI d’origine microalgale. Toutefois, pour rendre les microalgues compétitives par rapport aux huiles de poisson pour l’obtention d’AGPI, des travaux d’exploration métabolique, de biologie moléculaire et de génie enzymatique sont encore à mener.

  3. ChemEd X Data: Exposing Students to Open Scientific Data for Higher-Order Thinking and Self-Regulated Learning

    Science.gov (United States)

    Eklund, Brandon; Prat-Resina, Xavier

    2014-01-01

    ChemEd X Data is an open web tool that collects and curates physical and chemical data of hundreds of substances. This tool allows students to navigate, select, and graphically represent data such as boiling and melting points, enthalpies of combustion, and heat capacities for hundreds of molecules. By doing so, students can independently identify…

  4. ConfChem Conference on Select 2016 BCCE Presentations: Changing Roles for Changing Times--Social Media and the Evolution of the Supplemental Instructor

    Science.gov (United States)

    Alden, Emily

    2017-01-01

    This Communication summarizes one of the invited papers to the Select 2016 BCCE Presentations ACS CHED Committee on Computers in Chemical Education online ConfChem held from October 30 to November 22, 2016. The supplemental instruction (SI) model has come a long way from being a peer-assisted study sessions geared toward improving student…

  5. What is the likelihood of an active compound to be promiscuous? Systematic assessment of compound promiscuity on the basis of PubChem confirmatory bioassay data.

    Science.gov (United States)

    Hu, Ye; Bajorath, Jürgen

    2013-07-01

    Compound promiscuity refers to the ability of small molecules to specifically interact with multiple targets, which represents the origin of polypharmacology. Promiscuity is thought to be a widespread characteristic of pharmaceutically relevant compounds. Yet, the degree of promiscuity among active compounds from different sources remains uncertain. Here, we report a thorough analysis of compound promiscuity on the basis of more than 1,000 PubChem confirmatory bioassays, which yields an upper-limit assessment of promiscuity among active compounds. Because most PubChem compounds have been tested in large numbers of assays, data sparseness has not been a limiting factor for the current analysis. We have determined that there is an overall likelihood of ∼50% of an active PubChem compound to interact with two or more targets. The probability to interact with more than five targets is reduced to 7.6%. On average, an active PubChem compound was found to interact with ∼2.5 targets. Moreover, if only activities consistently detected in all assays available for a given target were considered, this ratio was further reduced to ∼2.3 targets per compound. For comparison, we have also analyzed high-confidence activity data from ChEMBL, the major public repository of compounds from medicinal chemistry, and determined that an active ChEMBL compound interacted on average with only ∼1.5 targets. Taken together, our results indicate that the degree of compound promiscuity is lower than often assumed.

  6. Comment on "Simulation of Surface Ozone Pollution in the Central Gulf Coast Region Using WRF/Chem Model: Sensitivity to PBL and Land Surface Physics"

    Science.gov (United States)

    A recently published meteorology and air quality modeling study has several serious deficiencies deserving comment. The study uses the weather research and forecasting/chemistry (WRF/Chem) model to compare and evaluate boundary layer and land surface modeling options. The most se...

  7. E4CHEM. A simulation program for the fate of chemicals in the environment. Handbook. User`s guide and description. Version 3.6. December 1995

    Energy Technology Data Exchange (ETDEWEB)

    Brueggemann, R. [GSF - Forschungszentrum fuer Umwelt und Gesundheit Neuherberg GmbH, Oberschleissheim (Germany). Projektgruppe Umweltgefaehrdungspotentiale von Chemikalien; Drescher-Kaden, U. [GSF - Forschungszentrum fuer Umwelt und Gesundheit Neuherberg GmbH, Oberschleissheim (Germany). Projektgruppe Umweltgefaehrdungspotentiale von Chemikalien; Muenzer, B. [GSF - Forschungszentrum fuer Umwelt und Gesundheit Neuherberg GmbH, Oberschleissheim (Germany). Projektgruppe Umweltgefaehrdungspotentiale von Chemikalien

    1996-02-01

    The predominant aims of E4CHEM are: Deterministic description of the chemical`s behavior in the environment with varying ecoparameters including the special aspects; Behavior of the same chemical in different compartments; Behavior of different chemicals in the same compartment with the same ecoparameters; Tracing back of chemicals detected in the environment to the possible source by means of check procedures like in EXWAT, one of the E4CHEM models; Discharge of the user from extensive calculation operations; Interpretation of experimental results. In combination with statistics and algebraic tools (lattice theory) but not included in E4CHEM yet: Selection of descriptors as tool for priority setting; Identification and ranking of chemicals according to their risk to the environment by comparing descriptors within descriptor matrices about the behavior of chemicals deived from the different models. Furthermore: Identification of chemical applicable as reference substances with respect to environmental behavior. The program E4CHEM is described in this manual. (orig./SR)

  8. Igneous composition vaiations determined by ChemCam along Curiosity's traverse from Bradbury to Rocknest area at Gale crater, Mars

    Science.gov (United States)

    Sautter, Violaine; MSL Science Team

    2013-04-01

    Since landing in Gale Crater (-4.59, 137,44°) the rover Curiosity, has driven during the first 90 sols, 420 meter east descending ∼ 20m from the Bradbury Landing site towards Glenelg. From sols 13 on, the ChemCam instrument suite performed compositional and imaging analyses of rocks and soils along the route. Each Chem- Cam LIBS observations covers a spot between 350 and 550 μm dia thus individual observations generally do not represent the whole rock composition but rather represent individual grains or a mixture thereof. Most of observations consist of a linear 5-point raster or a 3 x 3 grid. All major elements were regularly reported together with minor and trace elements. During the traverse, two distinct zones have been characterized: Zone I, from sol 0 to sol 47 (i.e. 280 meter traverse), belongs to the Humocky terrains supposed to be a part of the alluvial fan below Peace Vallis, which descends from the crater rim to the Northwest. It is defined by abundant gravels and igneous float rocks and isolated conglomerate outcrops. Rock textures indicate a high ratio of intrusive over extrusive: plutonic rocks vary from homogenous grain size either coarse (1-3mm grains Mara) or fine grained (less than 300 m Coronation) to variable grain size within a given rock (Jake-M). Some contain abundant laths of whitish minerals. ChemCam analyses are Si-rich (up to 60% wt.% or more) together with high Al (more than 15%) and high alkali (Na > K) in a range expected for alkali feldspar compositions. The lowest Si content correlates with low Al and high Fe consistent with ferromagnesian composition. The highest Si content (Stark a white vesicular rock) could indicate the presence of quartz. Clasts analyzed in one conglomerate (Link) had a range of compositions dominated by feldspathic material consistent with loose pebbles in the area and igneous porphyroblast. Beyond Anton soil (sol48), Curiosity entered zone II, transitional to a more distal unit with respect to the fan

  9. IntNetDB v1.0: an integrated protein-protein interaction network database generated by a probabilistic model

    Directory of Open Access Journals (Sweden)

    Han Jing-Dong J

    2006-11-01

    Full Text Available Abstract Background Although protein-protein interaction (PPI networks have been explored by various experimental methods, the maps so built are still limited in coverage and accuracy. To further expand the PPI network and to extract more accurate information from existing maps, studies have been carried out to integrate various types of functional relationship data. A frequently updated database of computationally analyzed potential PPIs to provide biological researchers with rapid and easy access to analyze original data as a biological network is still lacking. Results By applying a probabilistic model, we integrated 27 heterogeneous genomic, proteomic and functional annotation datasets to predict PPI networks in human. In addition to previously studied data types, we show that phenotypic distances and genetic interactions can also be integrated to predict PPIs. We further built an easy-to-use, updatable integrated PPI database, the Integrated Network Database (IntNetDB online, to provide automatic prediction and visualization of PPI network among genes of interest. The networks can be visualized in SVG (Scalable Vector Graphics format for zooming in or out. IntNetDB also provides a tool to extract topologically highly connected network neighborhoods from a specific network for further exploration and research. Using the MCODE (Molecular Complex Detections algorithm, 190 such neighborhoods were detected among all the predicted interactions. The predicted PPIs can also be mapped to worm, fly and mouse interologs. Conclusion IntNetDB includes 180,010 predicted protein-protein interactions among 9,901 human proteins and represents a useful resource for the research community. Our study has increased prediction coverage by five-fold. IntNetDB also provides easy-to-use network visualization and analysis tools that allow biological researchers unfamiliar with computational biology to access and analyze data over the internet. The web interface of

  10. Development of a New Spatial and Temporal resizing Tool of Natural and Anthropogenic Emissions for use in WRF/Chem Regional Modeling

    Science.gov (United States)

    Fernandez, Rafael Pedro; Schiavone, Juan Franco; Cremades, Pablo Gabriel; Ruben Santos, Jorge; Lopez Noreña, Ana Isabel; Puliafito, Salvador Enrique

    2017-04-01

    Atmospheric physical and chemical processes can be simulated with different degrees of complexity using global (CAM-Chem) and regional (WRF-Chem) chemical transport models. The proper representation of such processes strongly depends on the quality and temporal resolution of the initial and boundary conditions (IC/BC), as well as on the spatial resolution of the static fields used to represent the land/ocean - atmosphere interaction (e.g., emission sources). This work presents the development on a new spatial and temporal resizing tool of natural and anthropogenic emissions oriented to adapt the global emission inventories used in CAM-Chem to the technical requirements of the regional WRF/Chem model. The new resizing tool, which is based on the anthro_emiss NCAR pre-processor, allows to i) spatially interpolate and extrapolate any local or global emissions inventory to a given user-defined WRF/Chem domain (including nested domains); while at the same time it ii) imposes an hourly variation of the surface emission flux based on the superposition of the time-dependent Solar Zenith Angle (SZA) with high-resolution political maps (for anthropogenic sources) or geophysical land/ocean fields (for natural sources). Here we present results for the adaptation of two different emission inventories into a three-nested regional domain located in South America (with 36 x 36, 12 x 12 and 4 x 4 km2 spatial resolution, respectively): the global halogenated Very Short-Lived (VSLs) emissions inventory used in CAM-Chem (Ordoñez et al., 2012; with a spatial resolution of 100 x 250 km2 and a monthly seasonality); and a local vehicular emissions inventory of GHG for Argentina (Puliafito et al., 2015; which posses national annual means with a local resolution of 2.5 x 2.5 km2). Different diurnal profiles are analyzed for both natural and anthropogenic sources, assuring an identical total surface flux independently of the spatial resolution and temporal variation imposed to each source

  11. Assessing regional scale predictions of aerosols, marine stratocumulus, and their interactions during VOCALS-REx using WRF-Chem

    Directory of Open Access Journals (Sweden)

    Q. Yang

    2011-12-01

    Full Text Available This study assesses the ability of the recent chemistry version (v3.3 of the Weather Research and Forecasting (WRF-Chem model to simulate boundary layer structure, aerosols, stratocumulus clouds, and energy fluxes over the Southeast Pacific Ocean. Measurements from the VAMOS Ocean-Cloud-Atmosphere-Land Study Regional Experiment (VOCALS-REx and satellite retrievals (i.e., products from the MODerate resolution Imaging Spectroradiometer (MODIS, Clouds and Earth's Radiant Energy System (CERES, and GOES-10 are used for this assessment. The Morrison double-moment microphysics scheme is newly coupled with interactive aerosols in the model. The 31-day (15 October–16 November 2008 WRF-Chem simulation with aerosol-cloud interactions (AERO hereafter is also compared to a simulation (MET hereafter with fixed cloud droplet number concentrations in the microphysics scheme and simplified cloud and aerosol treatments in the radiation scheme. The well-simulated aerosol quantities (aerosol number, mass composition and optical properties, and the inclusion of full aerosol-cloud couplings lead to significant improvements in many features of the simulated stratocumulus clouds: cloud optical properties and microphysical properties such as cloud top effective radius, cloud water path, and cloud optical thickness. In addition to accounting for the aerosol direct and semi-direct effects, these improvements feed back to the simulation of boundary-layer characteristics and energy budgets. Particularly, inclusion of interactive aerosols in AERO strengthens the temperature and humidity gradients within the capping inversion layer and lowers the marine boundary layer (MBL depth by 130 m from that of the MET simulation. These differences are associated with weaker entrainment and stronger mean subsidence at the top of the MBL in AERO. Mean top-of-atmosphere outgoing shortwave fluxes, surface latent heat, and surface downwelling longwave fluxes are in better agreement with

  12. IntErnationaL eLeCTRicAl storm registry (ELECTRA: Background, rationale, study design, and expected results

    Directory of Open Access Journals (Sweden)

    Federico Guerra

    2017-09-01

    Full Text Available Electrical storm (ES is defined as three or more episodes of ventricular fibrillation (VF or ventricular tachycardia (VT within 24 h and is associated with an increased cardiac and all-cause mortality. ES is a full arrhythmic emergency, its prevalence steadily increasing along with the number of implantable cardioverter-defibrillator implanted every year in developed countries. Nowadays, little evidence exists regarding clinical predictors of ES and their potential association on mortality and heart failure (HF, nor optimal pharmacological and non-pharmacological treatment has ever been codified. The intErnationaL eLeCTRicAl storm registry (ELECTRA is a multicentre, observational, prospective clinical study with two major aims. First, to create an international database on ES encompassing clinical features, pharmacological management, and interventional treatment strategies. Second, to describe mortality and rehospitalization rates in patients with ES over a long follow-up. The primary endpoint is all-cause mortality 3 years after the ES index event. The main secondary endpoint is hospitalization for all causes 3 years after the ES index event. Other secondary endpoints includes ES recurrences, unclustered VTs/VFs recurrences, and hospitalizations for HF worsening. A minimum of 500 patients will be included in the registry, and all patients will be followed-up for a minimum of three years. The present paper describes the background and current rationale of the ELECTRA study and details the study design, from enrolment strategy to data collection methods to planned data analysis. A brief overview of the expected results and their potential clinical and research implications will also be presented (NCT02882139. Keywords: Arrhythmia, Catheter ablation, Electrical storm, Implantable cardioverter-defibrillator, Ventricular fibrillation, Ventricular tachycardia

  13. Correcting for variable laser-target distances of laser-induced breakdown spectroscopy measurements with ChemCam using emission lines of Martian dust spectra

    Energy Technology Data Exchange (ETDEWEB)

    Melikechi, N.; Mezzacappa, A. [Optical Science Center for Applied Research, Delaware State University, Dover, DE (United States); Cousin, A.; Lanza, N.L. [Los Alamos National Laboratory, Los Alamos, NM (United States); Lasue, J. [Institut de Recherche en Astophysique et Planetologie (IRAP), Universite' Paul Sabatier, Toulouse (France); Clegg, S.M. [Los Alamos National Laboratory, Los Alamos, NM (United States); Berger, G. [Institut de Recherche en Astophysique et Planetologie (IRAP), Universite' Paul Sabatier, Toulouse (France); Wiens, R.C. [Los Alamos National Laboratory, Los Alamos, NM (United States); Maurice, S. [Institut de Recherche en Astophysique et Planetologie (IRAP), Universite' Paul Sabatier, Toulouse (France); Tokar, R.L.; Bender, S. [Planetary Science Institute, Flagstaff, AZ (United States); Forni, O. [Institut de Recherche en Astophysique et Planetologie (IRAP), Universite' Paul Sabatier, Toulouse (France); Breves, E.A.; Dyar, M.D. [Dept. of Astronomy, Mount Holyoke College, South Hadley, MA (United States); Frydenvang, J. [The Niels Bohr Institute, University of Copenhagen, Copenhagen (Denmark); Delapp, D. [Los Alamos National Laboratory, Los Alamos, NM (United States); Gasnault, O. [Institut de Recherche en Astophysique et Planetologie (IRAP), Universite' Paul Sabatier, Toulouse (France); Newsom, H.; Ollila, A.M. [Earth and Planetary Sciences, University of New Mexico, Alburquerque, NM (United States); Lewin, E. [Institut des Sciences de la Terre, Universite Grenoble l-CNRS, Grenoble (France); and others

    2014-06-01

    As part of the Mars Science Laboratory, the ChemCam instrument acquires remote laser induced breakdown spectra at distances that vary between 1.56 m and 7 m. This variation in distance affects the intensities of the measured LIBS emission lines in non-trivial ways. To determine the behavior of a LIBS emission line with distance, it is necessary to separate the effects of many parameters such as laser energy, laser spot size, target homogeneity, and optical collection efficiency. These parameters may be controlled in a laboratory on Earth but for field applications or in space this is a challenge. In this paper, we show that carefully selected ChemCam LIBS emission lines acquired from the Martian dust can be used to build an internal proxy spectroscopic standard. This in turn, allows for a direct measurement of the effects of the distance of various LIBS emission lines and hence can be used to correct ChemCam LIBS spectra for distance variations. When tested on pre-launch LIBS calibration data acquired under Martian-like conditions and with controlled and well-calibrated targets, this approach yields much improved agreement between targets observed at various distances. This work lays the foundation for future implementation of automated routines to correct ChemCam spectra for differences caused by variable distance. - Highlights: • Selected Martian dust emission lines are used to correct for variable laser-target distances. • The correction model yields improved agreement between targets observed at various distances. • The impact of the model reduces the bias between predicted and actual compositions by as much as 70%. • When implemented, the model will yield spectral corrections for various ChemCam measurements. • This work is a foundation to perform novel stand-off LIBS measurements on Earth and other planets.

  14. Intégration des TIC par les enseignants : premiers résultats d’une enquête suisse

    Directory of Open Access Journals (Sweden)

    Stéphanie Heer

    2006-01-01

    Full Text Available Cet article propose tout d’abord un état de la littérature scientifique dans les domaines de l’intégration et de la formation aux TIC dans la pratique enseignante. Dans une deuxième partie sont présentés les premiers résultats d’une enquête menée sur l’intégration des TIC dans le système scolaire du canton du Jura en Suisse. L’article se termine par la présentation des premières conclusions de cette recherche et une discussion sur les opportunités pédagogiques qu’ouvrent les TIC pour les enseignants débutants.

  15. A atuação do intérprete educacional de Língua Brasileira de Sinais no Ensino Médio

    OpenAIRE

    Laura Jane Messias Belém

    2017-01-01

    O ensino médio tem sido um espaço educacional pouco estudado, e a ação do intérprete de Libras neste contexto ainda menos discutida. O grande número de professores e disciplinas, e seu caráter de formação geral e profissionalizante o caracterizam como um ambiente singular, que merece ser pesquisado, especialmente quando estão presentes jovens surdos usuários de Libras que precisam ter acesso a temáticas específicas em diferentes áreas técnicas. A situação de cada um dos intérpretes assistindo...

  16. Jardin interdit au cœur de l’Éden. Conflits d’intérêts dans le Parc National du Manu (Pérou)

    OpenAIRE

    Puygrenier Vargas, Fany

    2014-01-01

    Conçues selon les seuls critères occidentaux pour préserver des écosystèmes mis en péril par la surexploitation des ressources, les aires naturelles protégées sont le théâtre d’enjeux idéologiques, politiques, économiques et sociaux. Instaurées sur des terres habitées, elles sont sources de conflits entre les autorités chargées d’en assurer l’intégrité et des populations locales ayant des pratiques et intérêts propres, divergents de ceux des conservationnistes. C’est par exemple le cas du par...

  17. Simulation of West African air pollution during the DACCIWA experiment with the GEOS-Chem West African regional model.

    Science.gov (United States)

    Morris, Eleanor; Evans, Mathew

    2017-04-01

    Pollutant emissions from West African cities are forecast to increase rapidly in future years because of extensive economic and population growth, together with poorly regulated industrialisation and urbanisation. Observational constraints in this region are few, leading to poor understanding of present-day air pollution in this region. To increase our understanding of the processes controlling air pollutants over the region, airborne observations were made from three research aircraft based out of Lomé, Togo during the DACCIWA field campaign in June-July 2016. A new 0.25x0.3125 degree West Africa regional version of the GEOS-Chem offline chemical transport model has also been developed to explore the processes controlling pollutants over the region. We evaluate the model using the aircraft data and focus on primary (CO, SO2, NOx, VOCs) and secondary pollutants (O3, aerosol). We find significant differences between the model and the measurements for certain primary compounds which is indicative of significant uncertainties in the base (EDGAR) emissions. For CO (a general tracer of pollution) we evaluate the role of different emissions sources (transport, low temperature combustion, power generation) in determining its concentration in the region. We conclude that the leading cause of uncertainty in our simulation is associated with the emissions datasets and explore the impact of using differing datasets.

  18. Élaboration d'une stratégie de lutte intégrée contre la pollution de l ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Élaboration d'une stratégie de lutte intégrée contre la pollution de l'eau à Yorito, au Honduras ... Ce projet permettra entre autres de recueillir des données sur les ressources en eau, la qualité de l'eau, les sources de pollution et la demande en eau et d'effectuer une évaluation des services ... Juan Evangelista Amaya ...

  19. Les migrantes, la sécurité économique et le défi de la réintégration ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Ce projet portera sur la réintégration de Philippines revenant au pays après leur passage dans les importants centres d'activités de Hong Kong, Taïwan et Singapour. La recherche sera dirigée par aidha, un organisme à but non lucratif qui offre aux travailleuses migrantes, en particulier aux aides familiales, des formations ...

  20. Lin- CD34hi CD117int/hi FcεRI+ cells in human blood constitute a rare population of mast cell progenitors.

    Science.gov (United States)

    Dahlin, Joakim S; Malinovschi, Andrei; Öhrvik, Helena; Sandelin, Martin; Janson, Christer; Alving, Kjell; Hallgren, Jenny

    2016-01-28

    Mast cells are rare tissue-resident immune cells that are involved in allergic reactions, and their numbers are increased in the lungs of asthmatics. Murine lung mast cells arise from committed bone marrow-derived progenitors that enter the blood circulation, migrate through the pulmonary endothelium, and mature in the tissue. In humans, mast cells can be cultured from multipotent CD34(+) progenitor cells. However, a population of distinct precursor cells that give rise to mast cells has remained undiscovered. To our knowledge, this is the first report of human lineage-negative (Lin(-)) CD34(hi) CD117(int/hi) FcεRI(+) progenitor cells, which represented only 0.0053% of the isolated blood cells in healthy individuals. These cells expressed integrin β7 and developed a mast cell-like phenotype, although with a slow cell division capacity in vitro. Isolated Lin(-) CD34(hi) CD117(int/hi) FcεRI(+) blood cells had an immature mast cell-like appearance and expressed high levels of many mast cell-related genes as compared with human blood basophils in whole-transcriptome microarray analyses. Furthermore, serglycin, tryptase, and carboxypeptidase A messenger RNA transcripts were detected by quantitative reverse transcription-polymerase chain reaction. Altogether, we propose that the Lin(-) CD34(hi) CD117(int/hi) FcεRI(+) blood cells are closely related to human tissue mast cells and likely constitute an immediate precursor population, which can give rise to predominantly mast cells. Furthermore, asthmatics with reduced lung function had a higher frequency of Lin(-) CD34(hi) CD117(int/hi) FcεRI(+) blood mast cell progenitors than asthmatics with normal lung function. © 2016 by The American Society of Hematology.

  1. Plantes alimentaires d'intérêt médicinal utilisées par les Pygmées ...

    African Journals Online (AJOL)

    L'usage des plantes dans les thérapies traditionnelles et en alimentation est primordial pour les populations des zones tropicales en général et celles des zones forestières et principalement des Pygmées en particulier. Le présent article contribue à la connaissance des plantes alimentaires d'intérêt médicinal utilisées en ...

  2. Contribution à l'étude de la gestion intégrée de la fertilité du sol pour ...

    African Journals Online (AJOL)

    Contribution à l'étude de la gestion intégrée de la fertilité du sol pour la culture de maïs (Zea mays) dans la Région de Mbujimayi, RDC. Michel Nkongolo Mulambuila, Jean Michel Mutombo Tshibamba, Justin Cibanda Mutombo, Pierrot Muka Mulamba, Thèrese Masengu Tshibuyi, Grégoire Tshibangu Kabongo ...

  3. Intégration régionale et stratégies de réduction de la pauvreté

    International Development Research Centre (IDRC) Digital Library (Canada)

    Poste

    8 déc. 2009 ... Changement de parité CFA/FF. • Approfondissement du processus d'intégration par la dimension économique. → Création de l'UEMOA et de ses organes. • Harmonisation espace des affaires et convergence espace économique. → Pacte de solidarité, TEC, OHADA, Codes & règlements. • Les institutions ...

  4. Lin− CD34hi CD117int/hi FcεRI+ cells in human blood constitute a rare population of mast cell progenitors

    Science.gov (United States)

    Dahlin, Joakim S.; Malinovschi, Andrei; Öhrvik, Helena; Sandelin, Martin; Janson, Christer; Alving, Kjell

    2016-01-01

    Mast cells are rare tissue-resident immune cells that are involved in allergic reactions, and their numbers are increased in the lungs of asthmatics. Murine lung mast cells arise from committed bone marrow–derived progenitors that enter the blood circulation, migrate through the pulmonary endothelium, and mature in the tissue. In humans, mast cells can be cultured from multipotent CD34+ progenitor cells. However, a population of distinct precursor cells that give rise to mast cells has remained undiscovered. To our knowledge, this is the first report of human lineage-negative (Lin−) CD34hi CD117int/hi FcεRI+ progenitor cells, which represented only 0.0053% of the isolated blood cells in healthy individuals. These cells expressed integrin β7 and developed a mast cell–like phenotype, although with a slow cell division capacity in vitro. Isolated Lin− CD34hi CD117int/hi FcεRI+ blood cells had an immature mast cell–like appearance and expressed high levels of many mast cell–related genes as compared with human blood basophils in whole-transcriptome microarray analyses. Furthermore, serglycin, tryptase, and carboxypeptidase A messenger RNA transcripts were detected by quantitative reverse transcription–polymerase chain reaction. Altogether, we propose that the Lin− CD34hi CD117int/hi FcεRI+ blood cells are closely related to human tissue mast cells and likely constitute an immediate precursor population, which can give rise to predominantly mast cells. Furthermore, asthmatics with reduced lung function had a higher frequency of Lin− CD34hi CD117int/hi FcεRI+ blood mast cell progenitors than asthmatics with normal lung function. PMID:26626992

  5. Intégration des TIC dans l’enseignement des sciences physiques au Maroc dans le cadre du programme GENIE : difficultés et obstacles

    Directory of Open Access Journals (Sweden)

    Alj Omar

    2013-01-01

    Full Text Available Ce texte présente les résultats d’une recherche exploratoire que nous avons menée auprès de 125 enseignants de sciences physiques dans trois académies marocaines (Fès-Boulmane, Rabat-Salé et Tétouan-Tanger. L’objectif de ce travail est de mener une étude sur l’intégration des TIC dans l’enseignement des sciences physiques au secondaire au Maroc et également de recueillir les opinions des enseignants qui ont bénéficié de la formation à ces outils dans le cadre du programme GENIE. Les résultats obtenus montrent que 94,4 % des enseignants interrogés expriment un grand intérêt pour l’utilisation des TIC dans leurs pratiques pédagogiques. Cependant, seulement 8 % d’entre eux intègrent les TIC de façon régulière en classe. Ce paradoxe est dû principalement à trois obstacles. Le premier obstacle concerne l’insuffisance des équipements matériels au sein des établissements, le deuxième, le manque de logiciels et d’applications adaptés aux programmes enseignés, et le troisième la qualification et la formation des enseignants.

  6. Host Factors Influencing the Retrohoming Pathway of Group II Intron RmInt1, Which Has an Intron-Encoded Protein Naturally Devoid of Endonuclease Activity.

    Directory of Open Access Journals (Sweden)

    Rafael Nisa-Martínez

    Full Text Available Bacterial group II introns are self-splicing catalytic RNAs and mobile retroelements that have an open reading frame encoding an intron-encoded protein (IEP with reverse transcriptase (RT and RNA splicing or maturase activity. Some IEPs carry a DNA endonuclease (En domain, which is required to cleave the bottom strand downstream from the intron-insertion site for target DNA-primed reverse transcription (TPRT of the inserted intron RNA. Host factors complete the insertion of the intron. By contrast, the major retrohoming pathway of introns with IEPs naturally lacking endonuclease activity, like the Sinorhizobium meliloti intron RmInt1, is thought to involve insertion of the intron RNA into the template for lagging strand DNA synthesis ahead of the replication fork, with possible use of the nascent strand to prime reverse transcription of the intron RNA. The host factors influencing the retrohoming pathway of such introns have not yet been described. Here, we identify key candidates likely to be involved in early and late steps of RmInt1 retrohoming. Some of these host factors are common to En+ group II intron retrohoming, but some have different functions. Our results also suggest that the retrohoming process of RmInt1 may be less dependent on the intracellular free Mg2+ concentration than those of other group II introns.

  7. PREDIKSI SEBARAN ASAP KEBAKARAN HUTAN/LAHAN MENGGUNAKAN WRF/CHEM (Studi Kasus: Tanggal 14 dan 20 Juni 2012, Pekanbaru-Riau

    Directory of Open Access Journals (Sweden)

    Eko Heriyanto

    2015-01-01

    Full Text Available Penelitian ini bertujuan mengembangkan prediksi sebaran asap kebakaran hutan/lahan di wilayah Indonesia. Simulasi prediksi sebaran  asap (hindcast menggunakan model Weather Research and Forecasting with CHEMistry (WRF/CHEM pada kasus kebakaran hutan/lahan tanggal 14 dan 20 Juni 2012 di wilayah Pekanbaru-Riau. Dalam penelitian ini digunakan data luaran WRF resolusi 25 km dan emisi global . Hasil simulasi  konsentrasi Carbon Monoxide (CO luaran WRF/CHEM menggambarkan pola yang identik dengan hasil luaran Monitoring Atmospheric Composition and Climate (MACC-Reanalysis 1.10. Dilakukan juga analisis kualitatif terhadap hasil simulasi kedua model dengan citra satelit Aqua-Terra MODIS, NOAA-18, dan total column CO Atmospheric Infrared Sounder (AIRS dari NASA. Korelasi simulasi kedua model menunjukkan nilai yang baik antara 0.55 – 0.83. Secara umum dapat disimpulkan bahwa WRF/CHEM mampu mensimulasikan sebaran asap kebakaran hutan/lahan secara akurat. Hasil penelitian ini bisa menjadi salah satu langkah awal dalam pengembangan sistem peringatan dini sebaran asap kebakaran hutan/lahan di wilayah Indonesia.   This study aims to develop a predictive distribution of forest fire smoke/land in the territory of Indonesia. The simulation of smoke spread prediction (hindcast is using the Weather Research and Forecasting Model with CHEMistry (WRF/CHEM in the case of forest fires/land dated June 14, 2012 in Pekanbaru-Riau region. This study uses the WRF data output resolution 25 km and global emissions. Carbon Monoxide concentration simulation results (CO which is the WRF/CHEM output describes patterns that are identical to the results of Monitoring Atmospheric Composition and Climate (MACC-Reanalysis 1.1250 outcomes. a qualitative analysis of the results of the both simulation models with satellite imagery MODIS Aqua-Terra,NOAA-18 and the Total column CO Atmospheric Infrared Sounder (Airs from NASA has  been conducted as well. Both simulation models show a

  8. El intérprete de Lengua de Signos en el ámbito educativo: problemática y propuestas de mejora

    Directory of Open Access Journals (Sweden)

    Marina Uría Fernández

    2017-01-01

    Full Text Available La figura del intérprete de Lengua de Signos es un recurso en el aprendizaje de los alumnos con discapacidad auditiva que contribuye al desarrollo de la experiencia bilingüe en los centros educativos españoles. Este estudio se centra en la figura del intérprete de Lengua de Signos como pieza fundamental en el entorno de aprendizaje del alumnado sordo en la Comunidad Autónoma de Castilla y León. El objetivo general del estudio es analizar los factores que obstaculizan y facilitan la labor del intérprete en los centros educativos de Castilla y León. Se ha utilizado una metodología de corte cualitativo de exploración descriptiva y evaluativa orientada a la decisión, utilizando el análisis DAFO para la interpretación de los resultados obtenidos. La muestra de este estudio ha estado constituida por diez intérpretes de Lengua de Signos que ejercían su profesión en centros públicos de Castilla y León durante el curso académico 2013/2014, seleccionados a través de la técnica cualitativa de informantes clave. Los resultados obtenidos destacan el desconocimiento del profesional intérprete de Lengua de Signos por parte de la comunidad educativa, la falta de criterios normativos que regulen equitativamente la participación de este profesional en el centro, y finalmente, la necesidad de una mayor integración de esta figura en el ámbito educativo para mejorar la calidad de la experiencia bilingüe de los alumnos sordos. Algunas de las propuestas más relevantes para superar los puntos débiles y potenciar los puntos fuertes identificados en el estudio son potenciar el trabajo en equipo entre todos los agentes educativos y sociales, la sensibilización y asesoramiento de toda la comunidad educativa y el desarrollo de estrategias individualizadas y adaptadas a las necesidades de cada uno de estos alumnos.

  9. Emerging contaminants and nutrients synergistically affect the spread of class 1 integron-integrase (intI1) and sul1 genes within stable streambed bacterial communities.

    Science.gov (United States)

    Subirats, Jèssica; Timoner, Xisca; Sànchez-Melsió, Alexandre; Balcázar, José Luis; Acuña, Vicenç; Sabater, Sergi; Borrego, Carles M

    2018-03-10

    Wastewater effluents increase the nutrient load of receiving streams while introducing a myriad of anthropogenic chemical pollutants that challenge the resident aquatic (micro)biota. Disentangling the effects of both kind of stressors and their potential interaction on the dissemination of antibiotic resistance genes in bacterial communities requires highly controlled manipulative experiments. In this work, we investigated the effects of a combined regime of nutrients (at low, medium and high concentrations) and a mixture of emerging contaminants (ciprofloxacin, erythromycin, sulfamethoxazole, diclofenac, and methylparaben) on the bacterial composition, abundance and antibiotic resistance profile of biofilms grown in artificial streams. In particular, we investigated the effect of this combined stress on genes encoding resistance to ciprofloxacin (qnrS), erythromycin (ermB), sulfamethoxazole (sul1 and sul2) as well as the class 1 integron-integrase gene (intI1). Only genes conferring resistance to sulfonamides (sul1 and sul2) and intI1 gene were detected in all treatments during the study period. Besides, bacterial communities exposed to emerging contaminants showed higher copy numbers of sul1 and intI1 genes than those not exposed, whereas nutrient amendments did not affect their abundance. However, bacterial communities exposed to both emerging contaminants and a high nutrient concentration (1, 25 and 1 mg L -1 of phosphate, nitrate and ammonium, respectively) showed the highest increase on the abundance of sul1 and intI1 genes thus suggesting a factors synergistic effect of both stressors. Since none of the treatments caused a significant change on the composition of bacterial communities, the enrichment of sul1 and intI1 genes within the community was caused by their dissemination under the combined pressure exerted by nutrients and emerging contaminants. To the best of our knowledge, this is the first study demonstrating the contribution of nutrients on

  10. ChemView

    Data.gov (United States)

    U.S. Environmental Protection Agency — Search tool developed to provide stakeholders access to various TSCA chemicals, and health and safety information. The tool also provides EPA assessments and actions...

  11. ChemSearch Journal

    African Journals Online (AJOL)

    Journal Home · ABOUT THIS JOURNAL · Advanced Search · Current Issue · Archives. Journal Homepage Image. Chemsearch Journal is a peer – reviewed journal that publishes original research work, scientific papers and technical reports in all the field of Chemistry (pure science, agriculture, environmental science, ...

  12. Eco-Chem

    Science.gov (United States)

    Campbell, J. A.

    1975-01-01

    Questions and answers to biochemistry four topics are presented. Items include fatty acid synthesis, reaggregation of sponge cells, enzymic degradation of pollutants, and energy requirements of organisms. (RWH)

  13. Chem Ed Compacts

    Science.gov (United States)

    Wolf, Walter A., Ed.

    1975-01-01

    Three brief articles present (1) the use of adrenaline related to the preparation and properties of amines; (2) a non-lecture approach to organic chemistry; and (3) the use of comic books in teaching chemistry. (RH)

  14. Simulated effect of timing and Pt quantity injected on On-line NobleChem application on total fuel liftoff

    International Nuclear Information System (INIS)

    Pop, M.G.; Riddle, J.M.; Lamanna, L.S.; Gregorich, C.; Hoornik, A.

    2015-01-01

    Total liftoff is a measure of fuel performance and a risk indicator for fuel reliability. Fuel operability and license limits are directly related to the expected total lifetime liftoff. AREVA's continued commitment to zero fuel failure is expressed, among other efforts, in the continued development and improvement of its fuel cladding corrosion and crud risk assessment tools. The AREVA models used to assess and predict crud deposition on BWR cores over their lifespan have been refined by the development and incorporation of the PEZOG tool in response to the move in the industry to the On-Line NobleChem TM (OLNC) technology. PEZOG models the platinum-enhanced zirconium oxide growth of fuel cladding when exposed to platinum during operation. Depending on the local chemistry and radiation condition, noble metals act as catalysts for many reactions, including but not limited to hydrogen oxidation and oxygen reduction. OLNC's intention is to catalyze the hydrogen and oxygen recombination reaction for core internals protection. However, research has indicated that noble metals catalyze the oxygen reduction under the chemistry and radiation conditions as experienced in the pores of crud deposits, and hence, can increase the corrosion rate of zirconium alloy cladding. The developed PEZOG module calculates the oxide thickness as a function of platinum injection strategy. The stratified nature of oxide and crud layers formed on fuel cladding surfaces is reflected in the calculations as are the different platinum interaction in each of the layers. This paper presents examples of the evaluation of various aspects of the platinum injection strategies and their influence on the oxide growth enhancement as applied to conditions of a U.S. plant. (authors)

  15. ChemCam Passive Sky Spectroscopy at Gale Crater, Mars: Interannual Variability in Dust Aerosol Particle Size, Missing Water Vapor, and the Molecular Oxygen Problem

    Science.gov (United States)

    McConnochie, T. H.; Smith, M. D.; Wolff, M. J.; Bender, S. C.; Lemmon, M. T.; Wiens, R. C.; Maurice, S.; Gasnault, O.; Lasue, J.; Meslin, P. Y.; Harri, A. M.; Genzer, M.; Kemppinen, O.; Martinez, G.; DeFlores, L. P.; Blaney, D. L.; Johnson, J. R.; Bell, J. F., III; Trainer, M. G.; Lefèvre, F.; Atreya, S. K.; Mahaffy, P. R.; Wong, M. H.; Franz, H. B.; Guzewich, S.; Villanueva, G. L.; Khayat, A. S.

    2017-12-01

    The Mars Science Laboratory's (MSL) ChemCam spectrometer measures atmospheric aerosol properties and gas abundances by operating in passive mode and observing scattered sky light at two different elevation angles. We have previously [e. g. 1, 2] presented the methodology and results of these ChemCam Passive Sky observations. Here we will focus on three of the more surprising results that we have obtained: (1) depletion of the column water vapor at Gale Crater relative to that of the surrounding region combined with a strong enhancement of the local column water vapor relative to pre-dawn in-situ measurements, (2) an interannual change in the effective particle size of dust aerosol during the aphelion season, and (3) apparent seasonal and interannual variability in molecular oxygen that differs significantly from the expected behavior of a non-condensable trace gas and differs significantly from global climate model expectations. The ChemCam passive sky water vapor measurements are quite robust but their interpretation depends on the details of measurements as well as on the types of water vapor vertical distributions that can be produced by climate models. We have a high degree of confidence in the dust particle size changes but since aerosol results in general are subject to a variety of potential systematic effects our particle size results would benefit from confirmation by other techniques [c.f. 3]. For the ChemCam passive sky molecular oxygen results we are still working to constrain the uncertainties well enough to confirm the observed surprising behavior, motivated by similarly surprising atmospheric molecular oxygen variability observed by MSL's Sample Analysis at Mars (SAM) instrument [4]. REFERENCES: [1] McConnochie, et al. (2017), Icarus (submitted). [2] McConnochie, et al. (2017), abstract # 3201, The 6th International Workshop on the Mars Atmosphere: Granada, Spain. [3] Vicente-Retortillo et al. (2017), GRL, 44. [4] Trainer et al. (2017), 2017 AGU Fall

  16. tavgM_2d_int_Nx: MERRA 2D IAU Diagnostic, Vertical Integrals and Budget Terms, Monthly Mean 0.667 x 0.5 degree V5.2.0 (MATMNXINT) at GES DISC

    Data.gov (United States)

    National Aeronautics and Space Administration — The MATMNXINT or tavgM_2d_int_Nx data product is the MERRA Data Assimilation System 2-Dimensional vertical integral that is time averaged single-level at the native...

  17. instM_2d_int_Nx: MERRA 2D IAU Diagnostic, Vertical Integrals and Budget Terms, Monthly Mean 0.667 x 0.5 degree V5.2.0 (MAIMNXINT) at GES DISC

    Data.gov (United States)

    National Aeronautics and Space Administration — The MAIMNXINT or instM_2d_int_Nx data product is the MERRA Data Assimilation System 2-Dimensional vertical integral that is time averaged single-level at the native...

  18. tavgU_2d_int_Nx: MERRA 2D IAU Diagnostic, Vertical Integrals and Budget Terms, Diurnal 0.667 x 0.5 degree V5.2.0 (MATUNXINT) at GES DISC

    Data.gov (United States)

    National Aeronautics and Space Administration — The MATUNXINT or tavgU_2d_int_Nx data product is the MERRA Data Assimilation System 2-Dimensional vertical integral that is time averaged single-level at the native...

  19. instU_2d_int_Nx: MERRA 2D IAU Diagnostic, Vertical Integrals and Budget Terms, Diurnal 0.667 x 0.5 degree V5.2.0 (MAIUNXINT) at GES DISC

    Data.gov (United States)

    National Aeronautics and Space Administration — The MAIUNXINT or instU_2d_int_Nx data product is the MERRA Data Assimilation System 2-Dimensional vertical integral that is time averaged single-level at the native...

  20. Identification of candidate molecules for the building blocks of life's earliest polymers

    Science.gov (United States)

    Hud, Nicholas

    2016-07-01

    Chemists have yet to find a plausible prebiotic route to RNA polymers, and most proposed mechanisms for prebiotic peptide synthesis are inefficient. We are exploring the hypothesis that RNA and peptides have both evolved from polymers with different chemical structures. We have found that molecules closely related to amino acids and the nucleobases of RNA, which were likely present on the prebiotic Earth, greatly facilitate the formation of polypeptides and RNA-like structures (Chen et al., 2014; Forsythe et al., 2015). The identification of molecules that may have served as precursors to the building blocks of extant polymers, or as prebiotic catalysts for biopolymer formation, has direct implications regarding which molecules that should be considered as possible signs of chemistries that can support the emergence of life in the universe. Furthermore, the possibility that life started with molecules that can be repeatedly cycled between their monomeric and polymeric states, as is still the case with extant biopolymers, suggests environmental characteristics that would have facilitated the formation and early evolution of functional biopolymers (Walker et al., 2012). M. C. Chen, et al., J. Am. Chem. Soc., 2014, 136, 5640-5646 J. G. Forsythe, et al., Angew. Chem., Int. Ed. Engl., 2015, 54, 9871-9875. M.A. Walker, et al., PLoS ONE, 2012, 7, e34166.

  1. Vibrationally resolved electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy

    Science.gov (United States)

    von Cosel, Jan; Cerezo, Javier; Kern-Michler, Daniela; Neumann, Carsten; van Wilderen, Luuk J. G. W.; Bredenbeck, Jens; Santoro, Fabrizio; Burghardt, Irene

    2017-10-01

    Vibrationally resolved electronic absorption spectra including the effect of vibrational pre-excitation are computed in order to interpret and predict vibronic transitions that are probed in the Vibrationally Promoted Electronic Resonance (VIPER) experiment [L. J. G. W. van Wilderen et al., Angew. Chem., Int. Ed. 53, 2667 (2014)]. To this end, we employ time-independent and time-dependent methods based on the evaluation of Franck-Condon overlap integrals and Fourier transformation of time-domain wavepacket autocorrelation functions, respectively. The time-independent approach uses a generalized version of the FCclasses method [F. Santoro et al., J. Chem. Phys. 126, 084509 (2007)]. In the time-dependent approach, autocorrelation functions are obtained by wavepacket propagation and by the evaluation of analytic expressions, within the harmonic approximation including Duschinsky rotation effects. For several medium-sized polyatomic systems, it is shown that selective pre-excitation of particular vibrational modes leads to a redshift of the low-frequency edge of the electronic absorption spectrum, which is a prerequisite for the VIPER experiment. This effect is typically most pronounced upon excitation of modes that are significantly displaced during the electronic transition, such as ring distortion modes within an aromatic π-system. Theoretical predictions as to which modes show the strongest VIPER effect are found to be in excellent agreement with experiment.

  2. Raman scattering with strongly coupled vibron-polaritons

    Science.gov (United States)

    Strashko, Artem; Keeling, Jonathan

    2016-08-01

    Strong coupling between cavity photons and molecular vibrations can lead to the formation of vibron-polaritons. In a recent experiment with PVAc molecules in a metal-metal microcavity [Shalabney et al., Angew. Chem., Int. Ed. 54, 7971 (2015), 10.1002/anie.201502979], such a coupling was observed to enhance the Raman scattering probability by several orders of magnitude. Inspired by this, we theoretically analyze the effect of strong photon-vibron coupling on the Raman scattering amplitude of organic molecules. This problem has recently been addressed by del Pino, Feist, and Garcia-Vidal [J. Phys. Chem. C 119, 29132 (2015), 10.1021/acs.jpcc.5b11654] using exact numerics for a small number of molecules. In this paper we derive compact analytic results for any number of molecules, also including the ultrastrong-coupling regime. Our calculations predict a division of the Raman signal into upper and lower polariton modes, with some enhancement to the lower polariton Raman amplitude due to the mode softening under strong coupling.

  3. Exploring Natural Products from the Biodiversity of Pakistan for Computational Drug Discovery Studies: Collection, Optimization, Design and Development of A Chemical Database (ChemDP).

    Science.gov (United States)

    Mirza, Shaher Bano; Bokhari, Habib; Fatmi, Muhammad Qaiser

    2015-01-01

    Pakistan possesses a rich and vast source of natural products (NPs). Some of these secondary metabolites have been identified as potent therapeutic agents. However, the medicinal usage of most of these compounds has not yet been fully explored. The discoveries for new scaffolds of NPs as inhibitors of certain enzymes or receptors using advanced computational drug discovery approaches are also limited due to the unavailability of accurate 3D structures of NPs. An organized database incorporating all relevant information, therefore, can facilitate to explore the medicinal importance of the metabolites from Pakistani Biodiversity. The Chemical Database of Pakistan (ChemDP; release 01) is a fully-referenced, evolving, web-based, virtual database which has been designed and developed to introduce natural products (NPs) and their derivatives from the biodiversity of Pakistan to Global scientific communities. The prime aim is to provide quality structures of compounds with relevant information for computer-aided drug discovery studies. For this purpose, over 1000 NPs have been identified from more than 400 published articles, for which 2D and 3D molecular structures have been generated with a special focus on their stereochemistry, where applicable. The PM7 semiempirical quantum chemistry method has been used to energy optimize the 3D structure of NPs. The 2D and 3D structures can be downloaded as .sdf, .mol, .sybyl, .mol2, and .pdb files - readable formats by many chemoinformatics/bioinformatics software packages. Each entry in ChemDP contains over 100 data fields representing various molecular, biological, physico-chemical and pharmacological properties, which have been properly documented in the database for end users. These pieces of information have been either manually extracted from the literatures or computationally calculated using various computational tools. Cross referencing to a major data repository i.e. ChemSpider has been made available for overlapping

  4. The intOA Experiment: A Study of Ocean-Atmosphere Interactions Under Moderate to Strong Offshore Winds and Opposing Swell Conditions in the Gulf of Tehuantepec, Mexico

    Science.gov (United States)

    Ocampo-Torres, F. J.; García-Nava, H.; Durazo, R.; Osuna, P.; Díaz Méndez, G. M.; Graber, H. C.

    2011-03-01

    The Gulf of Tehuantepec air-sea interaction experiment ( intOA) took place from February to April 2005, under the Programme for the Study of the Gulf of Tehuantepec (PEGoT, Spanish acronym for Programa para el Estudio del Golfo de Tehuantepec). PEGoT is underway aiming for better knowledge of the effect of strong and persistent offshore winds on coastal waters and their natural resources, as well as performing advanced numerical modelling of the wave and surface current fields. One of the goals of the intOA experiment is to improve our knowledge on air-sea interaction processes with particular emphasis on the effect of surface waves on the momentum flux for the characteristic and unique conditions that occur when strong Tehuano winds blow offshore against the Pacific Ocean long period swell. For the field campaign, an air-sea interaction spar (ASIS) buoy was deployed in the Gulf of Tehuantepec to measure surface waves and the momentum flux between the ocean and the atmosphere. High frequency radar systems (phase array type) were in operation from two coastal sites and three acoustic Doppler current profilers were deployed near-shore. Synthetic aperture radar images were also acquired as part of the remote sensing component of the experiment. The present paper provides the main results on the wave and wind fields, addressing the direct calculation of the momentum flux and the drag coefficient, and gives an overview of the intOA experiment. Although the effect of swell has been described in recent studies, this is the first time for the very specific conditions encountered, such as swell persistently opposing offshore winds and locally generated waves, to show a clear evidence of the influence on the wind stress of the significant steepness of swell waves.

  5. Intégration des Tice et apprentissage de l'enseignement : une approche systémique Integrating technology and learning to teach: a systemic perspective

    Directory of Open Access Journals (Sweden)

    Francis Bangou

    2006-11-01

    Full Text Available De nombreuses études soulignent à quel point il est complexe d'analyser les changements pédagogiques entraînés par l'intégration des Tice. Cette recherche-action tente d'analyser de façon systémique les interrelations qu'entretient l'intégration des Tice avec les changements pédagogiques dans le cadre d'un programme de formation d'enseignants en langues étrangères au sein d'une grande université américaine. Le cadre théorique nous permettra tout d'abord de délimiter une perspective systémique et de présenter notre conception de l'intégration des Tice et de l'apprentissage. Puis, nous présenterons notre étude et en résumerons les principaux résultats afin d'illustrer la complexité d'une telle relation.Many studies underline how difficult it is to analyse the pedagogical changes caused by the integration of technology. This action research aims to analyse, from a systemic point of view, the interrelations that exist between the integration of technology and pedagogical change. The study took place in a foreign and second language teacher education program at a large American university. First, we will define a systemic perspective as well as the concepts of technology integration and learning. Then, to illustrate the complexity of such relationship, we will describe our study and summarize the main results.

  6. The Int7G24A variant of transforming growth factor-beta receptor type I is a risk factor for colorectal cancer in the male Spanish population: a case-control study

    International Nuclear Information System (INIS)

    Castillejo, Adela; Guillén-Ponce, Carmen; Carrato, Alfredo; Soto, José-Luís; Mata-Balaguer, Trinidad; Guarinos, Carla; Castillejo, María-Isabel; Martínez-Cantó, Ana; Barberá, Víctor-Manuel; Montenegro, Paola; Ochoa, Enrique; Lázaro, Rafael

    2009-01-01

    The Int7G24A variant of transforming growth factor-beta receptor type I (TGFBR1) has been shown to increase the risk for kidney, ovarian, bladder, lung and breast cancers. Its role in colorectal cancer (CRC) has not been established. The aims of this study were to assess the association of TGFBR1*Int7G24A variant with CRC occurrence, patient age, gender, tumour location and stage. We performed a case-control study with 504 cases of sporadic CRC; and 504 non-cancerous age, gender and ethnically matched controls. Genotyping analysis was performed using allelic discrimination assay by real time PCR. The Int7G24A variant was associated with increased CRC incidence in an additive model of inheritance (P for trend = 0.005). No significant differences were found between Int7G24A genotypes and tumour location or stage. Interestingly, the association of the Int7G24A variant with CRC risk was significant in men (odds ratio 4.10 with 95% confidence intervals 1.41-11.85 for homozygous individuals; P for trend = 0.00023), but not in women. We also observed an increase in susceptibility to CRC for individuals aged less than 70 years. Our data suggest that the Int7G24A variant represents a risk factor for CRC in the male Spanish population

  7. Coupling aerosol-cloud-radiative processes in the WRF-Chem model: Investigating the radiative impact of elevated point sources

    Directory of Open Access Journals (Sweden)

    E. G. Chapman

    2009-02-01

    Full Text Available The local and regional influence of elevated point sources on summertime aerosol forcing and cloud-aerosol interactions in northeastern North America was investigated using the WRF-Chem community model. The direct effects of aerosols on incoming solar radiation were simulated using existing modules to relate aerosol sizes and chemical composition to aerosol optical properties. Indirect effects were simulated by adding a prognostic treatment of cloud droplet number and adding modules that activate aerosol particles to form cloud droplets, simulate aqueous-phase chemistry, and tie a two-moment treatment of cloud water (cloud water mass and cloud droplet number to precipitation and an existing radiation scheme. Fully interactive feedbacks thus were created within the modified model, with aerosols affecting cloud droplet number and cloud radiative properties, and clouds altering aerosol size and composition via aqueous processes, wet scavenging, and gas-phase-related photolytic processes. Comparisons of a baseline simulation with observations show that the model captured the general temporal cycle of aerosol optical depths (AODs and produced clouds of comparable thickness to observations at approximately the proper times and places. The model overpredicted SO2 mixing ratios and PM2.5 mass, but reproduced the range of observed SO2 to sulfate aerosol ratios, suggesting that atmospheric oxidation processes leading to aerosol sulfate formation are captured in the model. The baseline simulation was compared to a sensitivity simulation in which all emissions at model levels above the surface layer were set to zero, thus removing stack emissions. Instantaneous, site-specific differences for aerosol and cloud related properties between the two simulations could be quite large, as removing above-surface emission sources influenced when and where clouds formed within the modeling domain. When summed spatially over the finest

  8. Four-dimensional variational inversion of black carbon emissions during ARCTAS-CARB with WRFDA-Chem

    Directory of Open Access Journals (Sweden)

    J. J. Guerrette

    2017-06-01

    Full Text Available Biomass burning emissions of atmospheric aerosols, including black carbon, are growing due to increased global drought, and comprise a large source of uncertainty in regional climate and air quality studies. We develop and apply new incremental four-dimensional variational (4D-Var capabilities in WRFDA-Chem to find optimal spatially and temporally distributed biomass burning (BB and anthropogenic black carbon (BC aerosol emissions. The constraints are provided by aircraft BC concentrations from the Arctic Research of the Composition of the Troposphere from Aircraft and Satellites in collaboration with the California Air Resources Board (ARCTAS-CARB field campaign and surface BC concentrations from the Interagency Monitoring of PROtected Visual Environment (IMPROVE network on 22, 23, and 24 June 2008. We consider three BB inventories, including Fire INventory from NCAR (FINN v1.0 and v1.5 and Quick Fire Emissions Database (QFED v2.4r8. On 22 June, aircraft observations are able to reduce the spread between a customized QFED inventory and FINNv1.0 from a factor of 3. 5 ( × 3. 5 to only × 2. 1. On 23 and 24 June, the spread is reduced from × 3. 4 to × 1. 4. The posterior corrections to emissions are heterogeneous in time and space, and exhibit similar spatial patterns of sign for both inventories. The posterior diurnal BB patterns indicate that multiple daily emission peaks might be warranted in specific regions of California. The US EPA's 2005 National Emissions Inventory (NEI05 is used as the anthropogenic prior. On 23 and 24 June, the coastal California posterior is reduced by × 2, where highway sources dominate, while inland sources are increased near Barstow by × 5. Relative BB emission variances are reduced from the prior by up to 35 % in grid cells close to aircraft flight paths and by up to 60 % for fires near surface measurements. Anthropogenic variance reduction is as high as 40 % and is similarly

  9. Constraining Black Carbon Aerosol over Asia using OMI Aerosol Absorption Optical Depth and the Adjoint of GEOS-Chem

    Science.gov (United States)

    Zhang, Li; Henze, David K.; Grell, Georg A.; Carmichael. Gregory R.; Bousserez, Nicolas; Zhang, Qiang; Torres, Omar; Ahn, Changwoo; Lu, Zifeng; Cao, Junji; hide

    2015-01-01

    Accurate estimates of the emissions and distribution of black carbon (BC) in the region referred to here as Southeastern Asia (70degE-l50degE, 11degS-55degN) are critical to studies of the atmospheric environment and climate change. Analysis of modeled BC concentrations compared to in situ observations indicates levels are underestimated over most of Southeast Asia when using any of four different emission inventories. We thus attempt to reduce uncertainties in BC emissions and improve BC model simulations by developing top-down, spatially resolved, estimates of BC emissions through assimilation of OMI observations of aerosol absorption optical depth (AAOD) with the GEOS-Chem model and its adjoint for April and October of 2006. Overwhelming enhancements, up to 500%, in anthropogenic BC emissions are shown after optimization over broad areas of Southeast Asia in April. In October, the optimization of anthropogenic emissions yields a slight reduction (1-5%) over India and parts of southern China, while emissions increase by 10-50% over eastern China. Observational data from in situ measurements and AERONET observations are used to evaluate the BC inversions and assess the bias between OMI and AERONET AAOD. Low biases in BC concentrations are improved or corrected in most eastern and central sites over China after optimization, while the constrained model still underestimates concentrations in Indian sites in both April and October, possibly as a. consequence of low prior emissions. Model resolution errors may contribute up to a factor of 2.5 to the underestimate of surface BC concentrations over northern India. We also compare the optimized results using different anthropogenic emission inventories and discuss the sensitivity of top-down constraints on anthropogenic emissions with respect to biomass burning emissions. In addition, the impacts of brown carbon, the formulation of the observation operator, and different a priori constraints on the optimization are

  10. Radiative effects of light-absorbing particles deposited in snow over Himalayas using WRF-Chem simulations

    Science.gov (United States)

    Sarangi, C.; Qian, Y.; Painter, T. H.; Liu, Y.; Lin, G.; Wang, H.

    2017-12-01

    Radiative forcing induced by light-absorbing particles (LAP) deposited on snow is an important surface forcing. It has been debated that an aerosol-induced increase in atmospheric and surface warming over Tibetan Plateau (TP) prior to the South Asian summer monsoon can have a significant effect on the regional thermodynamics and South Asian monsoon circulation. However, knowledge about the radiative effects due to deposition of LAP in snow over TP is limited. In this study we have used a high-resolution WRF-Chem (coupled with online chemistry and snow-LAP-radiation model) simulations during 2013-2014 to estimate the spatio-temporal variation in LAP deposition on snow, specifically black carbon (BC) and dust particles, in Himalayas. Simulated distributions in meteorology, aerosol concentrations, snow albedo, snow grain size and snow depth are evaluated against satellite and in-situ measurements. The spatio-temporal change in snow albedo and snow grain size with variation in LAP deposition is investigated and the resulting shortwave LAP radiative forcing at surface is calculated. The LAP-radiative forcing due to aerosol deposition, both BC and dust, is higher in magnitude over Himalayan slopes (terrain height below 4 km) compared to that over TP (terrain height above 4 km). We found that the shortwave aerosol radiative forcing efficiency at surface due to increase in deposited mass of BC particles in snow layer ( 25 (W/m2)/ (mg/m2)) is manifold higher than the efficiency of dust particles ( 0.1 (W/m2)/ (mg/m2)) over TP. However, the radiative forcing of dust deposited in snow is similar in magnitude (maximum 20-30 W/m2) to that of BC deposited in snow over TP. This is mainly because the amount of dust deposited in snow over TP can be about 100 times greater than the amount of BC deposited in snow during polluted conditions. The impact of LAP on surface energy balance, snow melting and atmospheric thermodynamics is also examined.

  11. Simulating air quality in the Netherlands with WRF-Chem 3.8.1 at high resolution

    Science.gov (United States)

    Hilboll, Andreas; Kuenen, Jeroen; Denier van der Gon, Hugo; Vrekoussis, Mihalis

    2017-04-01

    Air pollution is the single most important environmental hazard for public health. Especially nitrogen dioxide (NO(2)) plays a key role in air quality research, both due to its immediate importance for the production of tropospheric ozone and acid rain, and as a general indicator of fossil fuel burning. To improve the quality and reproducibility of measurements of NO(2) vertical distribution from MAX-DOAS instruments, the CINDI-2 campaign was held in Cabauw (NL) in September 2016, featuring instruments from many of the leading atmospheric research institutions in the world. The measurement site in Cabauw is located in a rather rural region, surrounded by several major pollution centers (Utrecht, Rotterdam, Amsterdam). Since the instruments measure in several azimuthal directions, the measurements are able to provide information about the high spatial and temporal variability in pollutant concentrations, caused by both the spatial heterogeneity of emissions and meteorological conditions. When using air quality models in the analysis of the measured data to identify pollution sources, this mandates high spatial resolution in order to resolve the expected fine spatial structure in NO(2) concentrations. In spite of constant advances in computing power, this remains a challenge, mostly due to the uncertainties and large spatial heterogeneity of emissions and the need to parameterize small-scale processes. In this study, we use the most recent version 3.8.1 of the Weather Research and Forecasting Model with Chemistry (WRF-Chem) to simulate air pollutant concentrations over the Netherlands, to facilitate the analysis of the CINDI-2 NO(2}) measurements. The model setup contains three nested domains with horizontal resolutions of 15, 3, and 1 km. Anthropogenic emissions are taken from the TNO-MACC III inventory and, where available, from the Dutch Pollutant Release and Transfer Register (Emissieregistratie), at a spatial resolution of 7 and 1 km, respectively. We use the

  12. The effects of composition, temperature and sample size on the sintering of chem-prep high field varistors.

    Energy Technology Data Exchange (ETDEWEB)

    Garino, Terry J.

    2007-09-01

    The sintering behavior of Sandia chem-prep high field varistor materials was studied using techniques including in situ shrinkage measurements, optical and scanning electron microscopy and x-ray diffraction. A thorough literature review of phase behavior, sintering and microstructure in Bi{sub 2}O{sub 3}-ZnO varistor systems is included. The effects of Bi{sub 2}O{sub 3} content (from 0.25 to 0.56 mol%) and of sodium doping level (0 to 600 ppm) on the isothermal densification kinetics was determined between 650 and 825 C. At {ge} 750 C samples with {ge}0.41 mol% Bi{sub 2}O{sub 3} have very similar densification kinetics, whereas samples with {le}0.33 mol% begin to densify only after a period of hours at low temperatures. The effect of the sodium content was greatest at {approx}700 C for standard 0.56 mol% Bi{sub 2}O{sub 3} and was greater in samples with 0.30 mol% Bi{sub 2}O{sub 3} than for those with 0.56 mol%. Sintering experiments on samples of differing size and shape found that densification decreases and mass loss increases with increasing surface area to volume ratio. However, these two effects have different causes: the enhancement in densification as samples increase in size appears to be caused by a low oxygen internal atmosphere that develops whereas the mass loss is due to the evaporation of bismuth oxide. In situ XRD experiments showed that the bismuth is initially present as an oxycarbonate that transforms to metastable {beta}-Bi{sub 2}O{sub 3} by 400 C. At {approx}650 C, coincident with the onset of densification, the cubic binary phase, Bi{sub 38}ZnO{sub 58} forms and remains stable to >800 C, indicating that a eutectic liquid does not form during normal varistor sintering ({approx}730 C). Finally, the formation and morphology of bismuth oxide phase regions that form on the varistors surfaces during slow cooling were studied.

  13. Air quality modelling in the summer over the eastern Mediterranean using WRF-Chem: chemistry and aerosol mechanism intercomparison

    Science.gov (United States)

    Georgiou, George K.; Christoudias, Theodoros; Proestos, Yiannis; Kushta, Jonilda; Hadjinicolaou, Panos; Lelieveld, Jos

    2018-02-01

    We employ the WRF-Chem model to study summertime air pollution, the intense photochemical activity and their impact on air quality over the eastern Mediterranean. We utilize three nested domains with horizontal resolutions of 80, 16 and 4 km, with the finest grid focusing on the island of Cyprus, where the CYPHEX campaign took place in July 2014. Anthropogenic emissions are based on the EDGAR HTAP global emission inventory, while dust and biogenic emissions are calculated online. Three simulations utilizing the CBMZ-MOSAIC, MOZART-MOSAIC, and RADM2-MADE/SORGAM gas-phase and aerosol mechanisms are performed. The results are compared with measurements from a dense observational network of 14 ground stations in Cyprus. The model simulates T2 m, Psurf, and WD10 m accurately, with minor differences in WS10 m between model and observations at coastal and mountainous stations attributed to limitations in the representation of the complex topography in the model. It is shown that the south-eastern part of Cyprus is mostly affected by emissions from within the island, under the dominant (60 %) westerly flow during summertime. Clean maritime air from the Mediterranean can reduce concentrations of local air pollutants over the region during westerlies. Ozone concentrations are overestimated by all three mechanisms (9 % ≤ NMB ≤ 23 %) with the smaller mean bias (4.25 ppbV) obtained by the RADM2-MADE/SORGAM mechanism. Differences in ozone concentrations can be attributed to the VOC treatment by the three mechanisms. The diurnal variability of pollution and ozone precursors is not captured (hourly correlation coefficients for O3 ≤ 0.29). This might be attributed to the underestimation of NOx concentrations by local emissions by up to 50 %. For the fine particulate matter (PM2.5), the lowest mean bias (9 µg m-3) is obtained with the RADM2-MADE/SORGAM mechanism, with overestimates in sulfate and ammonium aerosols. Overestimation of sulfate aerosols by this mechanism may be

  14. Simulation of Mexico City plumes during the MIRAGE-Mex field campaign using the WRF-Chem model

    Directory of Open Access Journals (Sweden)

    X. Tie

    2009-07-01

    Full Text Available The quantification of tropospheric O3 production in the downwind of the Mexico City plume is a major objective of the MIRAGE-Mex field campaign. We used a regional chemistry-transport model (WRF-Chem to predict the distribution of O3 and its precursors in Mexico City and the surrounding region during March 2006, and compared the model with in-situ aircraft measurements of O3, CO, VOCs, NOx, and NOy concentrations. The comparison shows that the model is capable of capturing the timing and location of the measured city plumes, and the calculated variability along the flights is generally consistent with the measured results, showing a rapid increase in O3 and its precursors when city plumes are detected. However, there are some notable differences between the calculated and measured values, suggesting that, during transport from the surface of the city to the outflow plume, ozone mixing ratios are underestimated by about 0–25% during different flights. The calculated O3-NOx, O3-CO, and O3-NOz correlations generally agree with the measured values, and the analyses of these correlations suggest that photochemical O3 production continues in the plume downwind of the city (aged plume, adding to the O3 already produced in the city and exported with the plume. The model is also used to quantify the contributions to OH reactivity from various compounds in the aged plume. This analysis suggests that oxygenated organics (OVOCs have the highest OH reactivity and play important roles for the O3 production in the aging plume. Furthermore, O3 production per NOx molecule consumed (O3 production efficiency is more efficient in the aged plume than in the young plume near the city. The major contributor to the high O3 production efficiency in the aged plume is the

  15. Hybrid lentivirus-phiC31-int-NLS vector allows site-specific recombination in murine and human cells but induces DNA damage.

    Directory of Open Access Journals (Sweden)

    Nicolas Grandchamp

    Full Text Available Gene transfer allows transient or permanent genetic modifications of cells for experimental or therapeutic purposes. Gene delivery by HIV-derived lentiviral vector (LV is highly effective but the risk of insertional mutagenesis is important and the random/uncontrollable integration of the DNA vector can deregulate the cell transcriptional activity. Non Integrative Lentiviral Vectors (NILVs solve this issue in non-dividing cells, but they do not allow long term expression in dividing cells. In this context, obtaining stable expression while avoiding the problems inherent to unpredictable DNA vector integration requires the ability to control the integration site. One possibility is to use the integrase of phage phiC31 (phiC31-int which catalyzes efficient site-specific recombination between the attP site in the phage genome and the chromosomal attB site of its Streptomyces host. Previous studies showed that phiC31-int is active in many eukaryotic cells, such as murine or human cells, and directs the integration of a DNA substrate into pseudo attP sites (pattP which are homologous to the native attP site. In this study, we combined the efficiency of NILV for gene delivery and the specificity of phiC31-int for DNA substrate integration to engineer a hybrid tool for gene transfer with the aim of allowing long term expression in dividing and non-dividing cells preventing genotoxicity. We demonstrated the feasibility to target NILV integration in human and murine pattP sites with a dual NILV vectors system: one which delivers phiC31-int, the other which constitute the substrate containing an attB site in its DNA sequence. These promising results are however alleviated by the occurrence of significant DNA damages. Further improvements are thus required to prevent chromosomal rearrangements for a therapeutic use of the system. However, its use as a tool for experimental applications such as transgenesis is already applicable.

  16. "Cy Twombly: Intérprete de dos mundos" [Un artista entre Estados Unidos y Europa, entre lo clásico y lo contemporáneo

    OpenAIRE

    Gras Cruz, Irene

    2017-01-01

    Esta tesis “Cy Twombly: Intérprete de dos mundos” [Un artista entre Estados Unidos y Europa, entre lo clásico y lo contemporáneo] pretende dar a conocer al artista norteamericano Cy Twombly (1928-2011) en nuestro país y destacar la importancia que tiene dentro del panorama artístico como figura clave en un momento de efervescencia —artística y creativa— americana en el que a diferencia de sus coetáneos prefirió emigrar a Europa, concretamente a Italia. Mientras todos se trasladaban a la nueva...

  17. Comparaison de populations de carpe commune (Cyprinus carpio à taille commerciale : intérêt d'une approche globale

    Directory of Open Access Journals (Sweden)

    PEREIRA V.

    1999-07-01

    Une discrimination géographique des populations est possible mais elle repose sur une approche globale intégrant l'ensemble des paramètres. Les différences semblent essentiellement liées aux conditions environnementales et permettent de distinguer les lots issus des régions où l'élevage est plus intensif et traditionnellement centré sur la carpe (Dombes, Forez, Lorraine et les lots correspondant à un élevage plus extensif et davantage orienté vers le marché du repeuplement (Allier, Brenne, Poitou-Charentes.

  18. Conception et réalisation d'un processeur pour une architecture cellulaire massivement parallèle intégrée

    OpenAIRE

    Karabernou, Si Mohamoud

    1992-01-01

    Cette thèse présente la conception et la réalisation en VLSI d'un processeur programmable pour une nouvelle architecture MIMD massivement parallèle, intermédiaire entre la connection machine et les hypercubes de processeurs 32 bits. Elle est composée d'une grille 2d de cellules asynchrones communiquant par échanges de messages. Chaque cellule intégré une partie de traitement qui consiste en un petit microprocesseur 8 bits dote d'une mémoire (données et programme), et une partie de routage per...

  19. Instituições e cooperação social em Douglass North e nos intérpretes weberianos do atraso brasileiro

    Directory of Open Access Journals (Sweden)

    Hélio Afonso de Aguilar Filho

    2011-09-01

    Full Text Available O artigo tem por objetivo resgatar a aproximação teórica entre o arcabouço institucionalista de Douglass North e os argumentos utilizados por intérpretes do Brasil de reconhecida orientação weberiana, como Sérgio Buarque de Holanda, Vianna Moog e Raymundo Faoro. Para tanto, privilegia o entendimento da relação entre instituições e cooperação social presentes na obra desses autores como variável relevante para explicar o desempenho de longo prazo da economia brasileira, bem como de seu relativo atraso.

  20. The Odda System: Integration of Conventional Programming and Artificial Intelligence Le système ODDA : intégration de programmation classique et d'intelligence artificielle

    Directory of Open Access Journals (Sweden)

    Cayeux E.

    2006-11-01

    Full Text Available The ODDA system (Offshore Directional Drilling Advisor is an example of how numerical packages, a relational database, graphical interfaces and knowledge bases can be integrated into an industrial application. Le système ODDA (Offshore Directional Drilling Advisor est un exemple illustrant la façon dont des progiciels numériques, une base de données relationnelle, des interfaces graphiques et des bases de connaissances peuvent être intégrés dans une application industrielle.

  1. Intégration de circuit magnétique dans le PCB dédié à un convertisseur PFC

    OpenAIRE

    Hérault , Guillaume; Labrousse , Denis; Mercier , Adrien; Lefebvre , Stéphane

    2016-01-01

    International audience; Ce papier présente l'intégration de circuit magnétique dans les PCB d'un convertisseur PFC à haute fréquence de commutation (de 2 MHz à 8 MHz), constitué d'un redresseur monophasé double alternance et d'un convertisseur "Boost". Dans un premier prototype, le redresseur et les composants actifs du convertisseur seront montés en surface sur le PCB (Printed Circuit Board). L'ondulation maximale de courant à travers l'inductance est de 5A (utilisation d'un mode de contr...

  2. Situação Atual e Perspectivas Futuras dos Guias-Intérpretes em Português no Japão : PLE para Turismo

    OpenAIRE

    野中, モニカ

    2017-01-01

    O turismo está se tornando um mercado promissor no Japão devido ao aumento do número de visitantes estrangeiros e a abolição do monopólio das atividades por guias-intérpretes licenciados como parte do relaxamento dos regulamentos governamentais. Este presente trabalho tem como objetivo apresentar a situação atual e as perspectivas futuras do mercado para os guiasintérpretes em português no Japão, e apresentar um estudo-caso de ensino de Português como Língua Estrangeira (PLE) voltado para a á...

  3. Modélisation de la chaîne logistique pharmaceutique marocaine Vers l'intégration du facteur risque

    OpenAIRE

    CHRIFI, HABIB; Echchatbi, Abdelwahed; CHERKAOUI, Abdelkbir

    2015-01-01

    International audience; L'industrie pharmaceutique a toujours été confrontée à des enjeux aussi multiples qu'importants tel que la traçabilité, les conditions de transport et de stockage, contrôle des coûts, maîtrise des stocks et des ruptures, délais de péremption et respect de la réglementation nationale et internationale (pour ne citer que ces enjeux). La seule prise en compte de ces facteurs reste insuffisante, la non intégration de la dimension risque dans les processus de gestion consti...

  4. Intérêt thérapeutique de la spiruline chez l'homme: revue général ...

    African Journals Online (AJOL)

    Le Spirulina platensis est une algue utilisée pour ses effets nutritionnel et thérapeutique. De nombreuses études ont montré son intérêt pour l'homme. Le présent travail résume les études cliniques effectuées avec la spiruline chez homme jusqu'en juin 2012. La méthode a consisté à l'interrogation des bases de données ...

  5. Redox properties of a mononuclear copper(II)-superoxide complex.

    Science.gov (United States)

    Tano, Tetsuro; Okubo, Yuri; Kunishita, Atsushi; Kubo, Minoru; Sugimoto, Hideki; Fujieda, Nobutaka; Ogura, Takashi; Itoh, Shinobu

    2013-09-16

    Redox properties of a mononuclear copper(II) superoxide complex, (L)Cu(II)-OO(•), supported by a tridentate ligand (L = 1-(2-phenethyl)-5-[2-(2-pyridyl)ethyl]-1,5-diazacyclooctane) have been examined as a model compound of the putative reactive intermediate of peptidylglycine α-hydroxylating monooxygenase (PHM) and dopamine β-monooxygenase (DβM) (Kunishita et al. J. Am. Chem. Soc. 2009, 131, 2788-2789; Inorg. Chem. 2012, 51, 9465-9480). On the basis of the reactivity toward a series of one-electron reductants, the reduction potential of (L)Cu(II)-OO(•) was estimated to be 0.19 ± 0.07 V vs SCE in acetone at 298 K (cf. Tahsini et al. Chem.-Eur. J. 2012, 18, 1084-1093). In the reaction of TEMPO-H (2,2,6,6-tetramethylpiperidine-N-hydroxide), a simple HAT (hydrogen atom transfer) reaction took place to give the corresponding hydroperoxide complex LCu(II)-OOH, whereas the reaction with phenol derivatives ((X)ArOH) gave the corresponding phenolate adducts, LCu(II)-O(X)Ar, presumably via an acid-base reaction between the superoxide ligand and the phenols. The reaction of (L)Cu(II)-OO(•) with a series of triphenylphosphine derivatives gave the corresponding triphenylphosphine oxides via an electrophilic ionic substitution mechanism with a Hammett ρ value as -4.3, whereas the reaction with thioanisole (sulfide) only gave a copper(I) complex. These reactivities of (L)Cu(II)-OO(•) are different from those of a similar end-on superoxide copper(II) complex supported by a tetradentate TMG3tren ligand (1,1,1-Tris{2-[N(2)-(1,1,3,3-tetramethylguanidino)]ethyl}amine (Maiti et al. Angew. Chem., Int. Ed. 2008, 47, 82-85).

  6. Intérprete de libras em atuação na Educação Infantil e no Ensino Fundamental

    Directory of Open Access Journals (Sweden)

    Simone Ferreira Conforto

    2017-02-01

    Full Text Available Neste texto bastante instigante, a autora nos traz uma grande reflexão do que seria a interpretação/ tradução fazendo uma comparação entre este dois campos. Assim, em relação à interpretação traduzir não é apenas trocar de uma língua para outra, é fundamental definir os sentidos do que se quer e deseja traduzir. Outros autores porém se referem à interpretação e tradução como sendo duas tarefas distintas e na verdade, traduzir é versar de uma língua para outra e interpretar envolveria relações pessoais. Para a autora, na verdade, o que acontece é que o intérprete se envolve em relações sociais e diálogos face a face. Então, o tradutor/intérprete precisa sempre agir com rapidez em suas escolhas e não tem como refletir, sobre o que está interpretando.

  7. L'éthique du silence : le conflit d'intérêts explique-t-il le silence des employés?

    Science.gov (United States)

    Anderson, James

    2018-03-01

    Le silence des employés constitue une menace importante pour la réussite des organisations. Dans le présent article, les auteurs avancent que le silence dérive du conflit d'intérêts (CdI) structurel entre les employés et leur employeur. Cet argument repose sur la thèse également défendue dans l'article selon laquelle les leaders, qu'ils l'acceptent ou non, dépendent de leurs employés pour obtenir de l'information fiable sur le travail effectué, car ceux-ci connaissent intimement ce qu'ils font. La parole des employés devient donc une nécessité organisationnelle. C'est également une réalisation morale, car elle oblige l'individu à risquer ses intérêts personnels au profit de ceux de l'organisation. Les leaders doivent prendre des mesures pour atténuer les CdI et inciter les employés à s'exprimer. Le présent article leur fournit plusieurs stratégies en ce sens.

  8. PCR detection of four virulence-associated genes of Campylobacter jejuni isolates from Thai broilers and their abilities of adhesion to and invasion of INT-407 cells.

    Science.gov (United States)

    Chansiripornchai, Niwat; Sasipreeyajan, Jiroj

    2009-06-01

    Campylobacter jejuni is a major cause of food borne pathogens in humans and a major reservoir for this pathogen is poultry. The C. jejuni in broilers was investigated from in the caeca of broilers. Twenty broiler/flock samples from 7 flocks were assessed. The average prevalence of C. jejuni was 65% in the broiler flocks. The adhesion and invasion ability of 48 strains of C. jejuni on INT 407 were studied. The adhesion and invasion ability of 48 Campylobacter isolates from caecal contents were analyzed with Human embryonic intestine (INT-407) cells being used as a gentamicin resistance assay. The caecal isolates exhibited a wide range of adherence and invasion ability. There was a significant correlation (pCampylobacter isolates. Each of the virulence-associated genes: dnaJ, cadF, pldA and ciaB was detected by polymerase chain reaction from 100, 76, 31 and 41% of the Campylobacter strains, respectively. All of four virulence-associated genes were detected in 11 isolates. However, there was unclear association between the invasion ability and the presence of virulence-associated genes in this experiment, suggesting that more genes may be involved in the invasion process.

  9. Paternité des articles et intérêts concurrents : une analyse des recommandations aux auteurs des journaux traitant de pratique pharmaceutique

    Science.gov (United States)

    Courbon, Ève; Tanguay, Cynthia; Lebel, Denis; Bussières, Jean-François

    2014-01-01

    RÉSUMÉ Contexte : La présence d’auteurs honorifiques et fantômes ainsi que les intérêts concurrents représentent des difficultés bien documentées, liées à la publication d’articles scientifiques. Il existe des lignes directrices encadrant la rédaction et la publication de manuscrits scientifiques, notamment celles de l’International Committee of Medical Journal Editors (ICMJE). Objectifs : L’objectif principal de cette étude descriptive et transversale visait à recenser les instructions portant sur la paternité des articles et les intérêts concurrents provenant des recommandations aux auteurs des journaux traitant de pratique pharmaceutique. L’objectif secondaire visait à déterminer des mesures correctrices pour une paternité des articles plus transparente. Méthode : La recherche a débuté par l’identification des journaux traitant de pratique pharmaceutique. La consultation des instructions aux auteurs des journaux a permis ensuite de recenser les recommandations destinées à éviter les problèmes de paternité des articles et d’intérêts concurrents. Finalement, les membres de l’équipe de recherche se sont consultés afin de définir des mesures correctrices possibles à l’intention des chercheurs. Résultats : Des 232 journaux traitant de pharmacie, 33 ont été définis comme traitant de pratique pharmaceutique. Un total de 24 (73 %) journaux mentionnaient suivre la politique de l’ICMJE, 14 (42 %) demandaient aux auteurs de remplir un formulaire de déclaration d’intérêts concurrents au moment de la soumission de l’article, 17 (52 %) présentaient une définition de la qualité d’auteur et 5 (15 %) demandaient de détailler les contributions de chaque auteur. Une grille de 40 critères a été élaborée pour définir l’attribution du statut d’auteur. Conclusion : Moins de la moitié des journaux demandait aux auteurs de transmettre un formulaire de déclaration des intérêts concurrents au moment de la

  10. Source attribution of aerosol size distributions and model evaluation using Whistler Mountain measurements and GEOS-Chem-TOMAS simulations

    Science.gov (United States)

    D'Andrea, S. D.; Ng, J. Y.; Kodros, J. K.; Atwood, S. A.; Wheeler, M. J.; Macdonald, A. M.; Leaitch, W. R.; Pierce, J. R.

    2016-01-01

    Remote and free-tropospheric aerosols represent a large fraction of the climatic influence of aerosols; however, aerosol in these regions is less characterized than those polluted boundary layers. We evaluate aerosol size distributions predicted by the GEOS-Chem-TOMAS global chemical transport model with online aerosol microphysics using measurements from the peak of Whistler Mountain, British Columbia, Canada (2182 m a.s.l., hereafter referred to as Whistler Peak). We evaluate the model for predictions of aerosol number, size, and composition during periods of free-tropospheric (FT) and boundary-layer (BL) influence at "coarse" 4° × 5° and "nested" 0.5° × 0.667° resolutions by developing simple FT/BL filtering techniques. We find that using temperature as a proxy for upslope flow (BL influence) improved the model-measurement comparisons. The best threshold temperature was around 2 °C for the coarse simulations and around 6 °C for the nested simulations, with temperatures warmer than the threshold indicating boundary-layer air. Additionally, the site was increasingly likely to be in cloud when the measured relative humidity (RH) was above 90 %, so we do not compare the modeled and measured size distributions during these periods. With the inclusion of these temperature and RH filtering techniques, the model-measurement comparisons improved significantly. The slope of the regression for N80 (the total number of particles with particle diameter, Dp, > 80 nm) in the nested simulations increased from 0.09 to 0.65, R2 increased from 0.04 to 0.46, and log-mean bias improved from 0.95 to 0.07. We also perform simulations at the nested resolution without Asian anthropogenic emissions and without biomass-burning emissions to quantify the contribution of these sources to aerosols at Whistler Peak (through comparison with simulations with these emissions on). The long-range transport of Asian anthropogenic aerosol was found to be significant throughout all particle

  11. pH and temperature dual-sensitive liposome gel based on novel cleavable mPEG-Hz-CHEMS polymeric vaginal delivery system

    Science.gov (United States)

    Chen, Daquan; Sun, Kaoxiang; Mu, Hongjie; Tang, Mingtan; Liang, Rongcai; Wang, Aiping; Zhou, Shasha; Sun, Haijun; Zhao, Feng; Yao, Jianwen; Liu, Wanhui

    2012-01-01

    Background In this study, a pH and temperature dual-sensitive liposome gel based on a novel cleavable hydrazone-based pH-sensitive methoxy polyethylene glycol 2000-hydrazone-cholesteryl hemisuccinate (mPEG-Hz-CHEMS) polymer was used for vaginal administration. Methods The pH-sensitive, cleavable mPEG-Hz-CHEMS was designed as a modified pH-sensitive liposome that would selectively degrade under locally acidic vaginal conditions. The novel pH-sensitive liposome was engineered to form a thermogel at body temperature and to degrade in an acidic environment. Results A dual-sensitive liposome gel with a high encapsulation efficiency of arctigenin was formed and improved the solubility of arctigenin characterized by Fourier transform infrared spectroscopy and differential scanning calorimetry. The dual-sensitive liposome gel with a sol-gel transition at body temperature was degraded in a pH-dependent manner, and was stable for a long period of time at neutral and basic pH, but cleavable under acidic conditions (pH 5.0). Arctigenin encapsulated in a dual-sensitive liposome gel was more stable and less toxic than arctigenin loaded into pH-sensitive liposomes. In vitro drug release results indicated that dual-sensitive liposome gels showed constant release of arctigenin over 3 days, but showed sustained release of arctigenin in buffers at pH 7.4 and pH 9.0. Conclusion This research has shed some light on a pH and temperature dual-sensitive liposome gel using a cleavable mPEG-Hz-CHEMS polymer for vaginal delivery. PMID:22679372

  12. ChemCam Exploration of the rocks and soils of Gale Crater from “Rocknest” to “Yellow Knife Bay”

    Science.gov (United States)

    Blaney, Diana L.; Clegg, S. M.; Anderson, R.; Wiens, R.; Maurice, S.; Gasnault, O.; Barraclough, B.; Berger, G.; Bridges, J. C.; Bridges, N.; Clark, B.; Dyar, M. D.; Edgar, L.; Ehlmann, B.; Goetz, W.; Kah, L.; King, P.; Lanza, N.; Madsen, M.; LeMouelic, S.; Mangold, N.; Meslin, P. Y.; Newsom, H.; Ollila, A.; Rowland, S.; Schmidt, M.; Schröder, S.; Tokar, R.; MSL Science Team

    2013-10-01

    At the Rocknest location in Gale Crater, ChemCam collected measurements of the rocks surrounding the sandsheet. These rocks are potential in place outcrop related to the larger Yellowknife Bay exposure. ChemCam utilizes Laser Induced Breakdown Spectroscopy to provide elemental composition at distances up to 7 m from the rover. Analysis spot size ranges from 350 μm to 550 μm depending on range. A given analysis spot is fired upon repeatedly by the laser (generally from 30-50 laser shots) and the emission spectra from each laser shots is recorded. Elemental compositions are derived from the spectra vial a Partial Least Squares analysis model based a spectral library of ~70 certified standards collected on the flight instrument before launch. To date more than 60,000 spectra have been obtained on close to 2,000 observation points covering several hundred rock and soil samples. At Rocknest, even though each rock had a variety of textures, the chemistry of each rock varied in a similar manner. The rocks showed no evidence for widespread coatings or rinds. However, there was evidence for calcium sulfate (based on a linear relationship between CaO and SO4), and excess iron oxides (based on increased FeO not associated with SiO2 in specific rock targets). The detection of sulfates, ferric iron oxides and the overall chemistry of the rocks suggest that nearby felsic and olivine-rich material were cemented together by iron oxide cement. Results from the Rocknest area will be compared to other ChemCam results from other rocks at Yellowknife Bay and their geochemical/geological relationship will be presented. Implications for habitability of these deposits will also be discussed. Acknowledgement: This work has been conducted at the Jet Propulsion Laboratory, California Institute of Technology under a contract with the National Aeronautics and Space Administration. Funding from the Canadian Space Agency for King and Schmidt.

  13. Pre-flight calibration and initial data processing for the ChemCam laser-induced breakdown spectroscopy instrument on the Mars Science Laboratory rover

    Science.gov (United States)

    Wiens, R.C.; Maurice, S.; Lasue, J.; Forni, O.; Anderson, R.B.; Clegg, S.; Bender, S.; Blaney, D.; Barraclough, B.L.; Cousin, A.; DeFlores, L.; Delapp, D.; Dyar, M.D.; Fabre, C.; Gasnault, O.; Lanza, N.; Mazoyer, J.; Melikechi, N.; Meslin, P.-Y.; Newsom, H.; Ollila, A.; Perez, R.; Tokar, R.; Vaniman, D.

    2013-01-01

    The ChemCam instrument package on the Mars Science Laboratory rover, Curiosity, is the first planetary science instrument to employ laser-induced breakdown spectroscopy (LIBS) to determine the compositions of geological samples on another planet. Pre-processing of the spectra involves subtracting the ambient light background, removing noise, removing the electron continuum, calibrating for the wavelength, correcting for the variable distance to the target, and applying a wavelength-dependent correction for the instrument response. Further processing of the data uses multivariate and univariate comparisons with a LIBS spectral library developed prior to launch as well as comparisons with several on-board standards post-landing. The level-2 data products include semi-quantitative abundances derived from partial least squares regression. A LIBS spectral library was developed using 69 rock standards in the form of pressed powder disks, glasses, and ceramics to minimize heterogeneity on the scale of the observation (350–550 μm dia.). The standards covered typical compositional ranges of igneous materials and also included sulfates, carbonates, and phyllosilicates. The provenance and elemental and mineralogical compositions of these standards are described. Spectral characteristics of this data set are presented, including the size distribution and integrated irradiances of the plasmas, and a proxy for plasma temperature as a function of distance from the instrument. Two laboratory-based clones of ChemCam reside in Los Alamos and Toulouse for the purpose of adding new spectra to the database as the need arises. Sensitivity to differences in wavelength correlation to spectral channels and spectral resolution has been investigated, indicating that spectral registration needs to be within half a pixel and resolution needs to match within 1.5 to 2.6 pixels. Absolute errors are tabulated for derived compositions of each major element in each standard using PLS regression

  14. Improvements to the WRF-Chem 3.5.1 model for quasi-hemispheric simulations of aerosols and ozone in the Arctic

    Science.gov (United States)

    Marelle, Louis; Raut, Jean-Christophe; Law, Kathy S.; Berg, Larry K.; Fast, Jerome D.; Easter, Richard C.; Shrivastava, Manish; Thomas, Jennie L.

    2017-10-01

    In this study, the WRF-Chem regional model is updated to improve simulated short-lived pollutants (e.g., aerosols, ozone) in the Arctic. Specifically, we include in WRF-Chem 3.5.1 (with SAPRC-99 gas-phase chemistry and MOSAIC aerosols) (1) a correction to the sedimentation of aerosols, (2) dimethyl sulfide (DMS) oceanic emissions and gas-phase chemistry, (3) an improved representation of the dry deposition of trace gases over seasonal snow, and (4) an UV-albedo dependence on snow and ice cover for photolysis calculations. We also (5) correct the representation of surface temperatures over melting ice in the Noah Land Surface Model and (6) couple and further test the recent KF-CuP (Kain-Fritsch + Cumulus Potential) cumulus parameterization that includes the effect of cumulus clouds on aerosols and trace gases. The updated model is used to perform quasi-hemispheric simulations of aerosols and ozone, which are evaluated against surface measurements of black carbon (BC), sulfate, and ozone as well as airborne measurements of BC in the Arctic. The updated model shows significant improvements in terms of seasonal aerosol cycles at the surface and root mean square errors (RMSEs) for surface ozone, aerosols, and BC aloft, compared to the base version of the model and to previous large-scale evaluations of WRF-Chem in the Arctic. These improvements are mostly due to the inclusion of cumulus effects on aerosols and trace gases in KF-CuP (improved RMSE for surface BC and BC profiles, surface sulfate, and surface ozone), the improved surface temperatures over sea ice (surface ozone, BC, and sulfate), and the updated trace gas deposition and UV albedo over snow and ice (improved RMSE and correlation for surface ozone). DMS emissions and chemistry improve surface sulfate at all Arctic sites except Zeppelin, and correcting aerosol sedimentation has little influence on aerosols except in the upper troposphere.

  15. Comment on "Rethinking first-principles electron transport theories with projection operators: The problems caused by partitioning the basis set" [J. Chem. Phys. 139, 114104 (2013)

    DEFF Research Database (Denmark)

    Brandbyge, Mads

    2014-01-01

    In a recent paper Reuter and Harrison [J. Chem. Phys.139, 114104 (2013)] question the widely used mean-field electron transport theories, which employ nonorthogonal localized basis sets. They claim these can violate an “implicit decoupling assumption,” leading to wrong results for the current......, different from what would be obtained by using an orthogonal basis, and dividing surfaces defined in real-space. We argue that this assumption is not required to be fulfilled to get exact results. We show how the current/transmission calculated by the standard Greens function method is independent...

  16. pH and temperature dual-sensitive liposome gel based on novel cleavable mPEG-Hz-CHEMS polymeric vaginal delivery system

    Directory of Open Access Journals (Sweden)

    Chen D

    2012-05-01

    Full Text Available Daquan Chen,1,2 Kaoxiang Sun,1,2 Hongjie Mu,1 Mingtan Tang,3 Rongcai Liang,1,2 Aiping Wang,1,2 Shasha Zhou,1 Haijun Sun,1 Feng Zhao,1 Jianwen Yao,1 Wanhui Liu1,21School of Pharmacy, Yantai University, 2State Key Laboratory of Longacting and Targeting Drug Delivery Systems, Yantai, 3School of Pharmaceutical Sciences, Shandong University, Jinan, People's Republic of ChinaBackground: In this study, a pH and temperature dual-sensitive liposome gel based on a novel cleavable hydrazone-based pH-sensitive methoxy polyethylene glycol 2000-hydrazone-cholesteryl hemisuccinate (mPEG-Hz-CHEMS polymer was used for vaginal administration.Methods: The pH-sensitive, cleavable mPEG-Hz-CHEMS was designed as a modified pH-sensitive liposome that would selectively degrade under locally acidic vaginal conditions. The novel pH-sensitive liposome was engineered to form a thermogel at body temperature and to degrade in an acidic environment.Results: A dual-sensitive liposome gel with a high encapsulation efficiency of arctigenin was formed and improved the solubility of arctigenin characterized by Fourier transform infrared spectroscopy and differential scanning calorimetry. The dual-sensitive liposome gel with a sol-gel transition at body temperature was degraded in a pH-dependent manner, and was stable for a long period of time at neutral and basic pH, but cleavable under acidic conditions (pH 5.0. Arctigenin encapsulated in a dual-sensitive liposome gel was more stable and less toxic than arctigenin loaded into pH-sensitive liposomes. In vitro drug release results indicated that dual-sensitive liposome gels showed constant release of arctigenin over 3 days, but showed sustained release of arctigenin in buffers at pH 7.4 and pH 9.0.Conclusion: This research has shed some light on a pH and temperature dual-sensitive liposome gel using a cleavable mPEG-Hz-CHEMS polymer for vaginal delivery.Keywords: mPEG-Hz-CHEMS polymer, pH-sensitive liposomes, thermosensitive

  17. A Case Study on Observed and Simulated CO2 Concentration Profiles in Hefei based on Raman Lidar and GEOS-Chem Model

    Directory of Open Access Journals (Sweden)

    Wang Yinan

    2016-01-01

    Full Text Available Observations of atmospheric CO2 concentration profiles provide significative constraints on the global/regional inversions of carbon sources and sinks. Anhui Institute of Optics and Fine Mechanics of Chinese Academy of Sciences developed a Raman Lidar system to detect the vertical distribution of atmospheric CO2. This paper compared the observations with the modeled results from a three-dimensional global chemistry transport model-GEOS-Chem, which showed a good agreement in the trend of change with lidar measurements. The case study indicated a potential for better simulating vertical distribution of atmospheric CO2 by combining with lidar measurements.

  18. QSAR screening of 70,983 REACH substances for genotoxic carcinogenicity, mutagenicity and developmental toxicity in the ChemScreen project

    DEFF Research Database (Denmark)

    Wedebye, Eva Bay; Dybdahl, Marianne; Nikolov, Nikolai Georgiev

    2015-01-01

    The ChemScreen project aimed to develop a screening system for reproductive toxicity based on alternative methods. QSARs can, if adequate, contribute to the evaluation of chemical substances under REACH and may in some cases be applied instead of experimental testing to fill data gaps for informa......The ChemScreen project aimed to develop a screening system for reproductive toxicity based on alternative methods. QSARs can, if adequate, contribute to the evaluation of chemical substances under REACH and may in some cases be applied instead of experimental testing to fill data gaps...... for information requirements. As no testing for reproductive effects should be performed in REACH on known genotoxic carcinogens or germ cell mutagens with appropriate risk management measures implemented, a QSAR pre-screen for 70,983 REACH substances was performed. Sixteen models and three decision algorithms...... were used to reach overall predictions of substances with potential effects with the following result: 6.5% genotoxic carcinogens, 16.3% mutagens, 11.5% developmental toxicants. These results are similar to findings in earlier QSAR and experimental studies of chemical inventories, and illustrate how...

  19. Is ozone model bias driven by errors in cloud predictions? A quantitative assessment using satellite cloud retrievals in WRF-Chem

    Science.gov (United States)

    Ryu, Y. H.; Hodzic, A.; Barré, J.; Descombes, G.; Minnis, P.

    2017-12-01

    Clouds play a key role in radiation and hence O3 photochemistry by modulating photolysis rates and light-dependent emissions of biogenic volatile organic compounds (BVOCs). It is not well known, however, how much of the bias in O3 predictions is caused by inaccurate cloud predictions. This study quantifies the errors in surface O3 predictions associated with clouds in summertime over CONUS using the Weather Research and Forecasting with Chemistry (WRF-Chem) model. Cloud fields used for photochemistry are corrected based on satellite cloud retrievals in sensitivity simulations. It is found that the WRF-Chem model is able to detect about 60% of clouds in the right locations and generally underpredicts cloud optical depths. The errors in hourly O3 due to the errors in cloud predictions can be up to 60 ppb. On average in summertime over CONUS, the errors in 8-h average O3 of 1-6 ppb are found to be attributable to those in cloud predictions under cloudy sky conditions. The contribution of changes in photolysis rates due to clouds is found to be larger ( 80 % on average) than that of light-dependent BVOC emissions. The effects of cloud corrections on O­3 are about 2 times larger in VOC-limited than NOx-limited regimes, suggesting that the benefits of accurate cloud predictions would be greater in VOC-limited than NOx-limited regimes.

  20. Chem TV: Choices I, v. 1.5.1 (by B. A. Luceigh, P. Ngo, and J. Chen)

    Science.gov (United States)

    Kraig Steffen, L.

    1999-08-01

    CHEM TV: Sunland, CA, 1998. 24.95, students; 59.95, faculty. This CD-ROM presents a series of interactive overviews and drills for students of organic chemistry. The material covered is generally taught in the first semester. This suite is much more than a simple presentation of material and, for students sufficiently motivated to take the time and work with the problems, will provide valuable review. Five interactive spaces are provided: concentration drills that emphasize recall of related structures/names, reagents/reactions, and stereochemistry; a structural review based on epinephrine; interactive synthesis projects; arcade game reagent review; and a set of timed self-tests. The CD-ROM installed and ran without problem on a Power PC Mac and on a Pentium running Windows 95. The program did fail to run when a student reviewing it switched to a very new version of Windows Quick Time. Most of the drills ran without a problem, although at times it was unclear how to respond to queries. I turned off the music, which would be much less annoying if the loops were simply longer. Publishers are flooding the market with add-on computer-based materials for the various levels of chemistry. Many constitute little more than a stack of overheads. This is one that may be of sufficient value to warrant the extra cost. A large number of examples are provided for many of the areas covered. Most of the graphical interfaces are clear and easy to manipulate, with the exception of a couple of mechanistic screens that had hard-to-figure-out arrows. Two sections, or modules, are of special note. The first of these is the synthesis challenges, where students must choose reactants, reagents, and reaction conditions for a particular reaction. These synthesis problems are well thought out and can be challenging. It is unfortunate that there are only five of them. The Self-Tests module is also of great practical value, forcing students to work through a variety of topics (200 problems) with

  1. Introduction des progiciels intégrés dans les PME : évaluer les risques et compétences associés au projet

    OpenAIRE

    Mourrain, André; Leconte, Patrick; Deltour, François; Ben Chouikha, Mouna

    2009-01-01

    La communication présente les résultats, non définitifs, du projet PROJSI, financé par M@rsouin, sur l’année 2008. Les ERP (Entreprise Resource Planning) sont des progiciels d’intégration des différentes fonctions de l’organisation. Le choix d’adoption d’un ERP relève de la décision stratégique et sa mise en œuvre constitue un projet technique et organisationnel complexe. Au fil des ans, des méthodologies de gestion de projet ont été mises en place, sur la base des expériences d’implantation ...

  2. Réseau de cellules intégré : mécanisme de communication inter-cellulaire et application à la simulation logique

    OpenAIRE

    Objois, Philippe

    1988-01-01

    Il existe une voie nouvelle différente du schéma de calcul, par nature séquentiel de Von Neumann: celle du parallélisme massif. Nous proposons dans cette thèse une architecture régulière hautement parallèle basée sur un réseau de cellules asynchrones communiquant par messages. Chaque cellule exécute une tache simple et intégré un mécanisme de communication lui permettant d'échanger des informations avec n'importe quelle autre cellule du réseau. Cette architecture permet d'exécuter de manière ...

  3. Intégration de Bases de données hétérogènes par une modélisation conceptuelle XML

    OpenAIRE

    Lamolle, Myriam; Zerdazi, Amar

    2005-01-01

    pp. 216-226; Le développement exponentiel d'échanges d'informations par le web a mis à jour les difficultés pour retrouver l'information pertinente désirée par un utilisateur final. En effet, les informations sont représentées et stockées dans une multitude de sources de données et cela de façon très hétérogène. Notre travail se situe dans le cadre de l'intégration de données hétérogènes avec la définition d'un modèle de médiation structurelle et sémantique, pour l'extraction et la modélisati...

  4. Comment on Neiser et al. Assessment of Dextran Antigenicity of Intravenous Iron Preparations with Enzyme-Linked Immunosorbent Assay (ELISA). Int. J. Mol. Sci. 2016, 17, 1185.

    Science.gov (United States)

    Strom, Claes C; Andreasen, Hans B

    2017-01-10

    All IV iron complexes carry a risk of potentially fatal allergic type hypersensitivity reactions. The mechanism(s) behind these reactions is unknown but the limited data available suggests that classic IgE mediated allergy is exceedingly rare, if ever occurring. Iron-carbohydrate molecules are complex nano-particles and trying to reduce the risk of serious hypersensitivity to antibody binding of an artificial antibody seems meaningless. A recently published analysis of safety data from randomized clinical trials confirms the method reported by Neiser to be useless to predict reaction risk. In conclusion, the study by Neiser et al. is biased, contains no new information, and has no clinical relevance. We are concerned that the association of the authors with a commercial entity has caused a conflict of interest that biases not only the results, but the entire experimental setup against competitors. (Comment on Neiser et al. Int. J. Mol. Sci . 2016 , 17 , 1185, doi:10.3390/ijms17071185).

  5. Intégration économique et migration des travailleurs mexicains aux États-Unis : une perspective régionale

    OpenAIRE

    Alejandre, Jesus Arroyo

    2017-01-01

    Ce travail étudie la relation entre le processus d’intégration des économies mexicaine et nord-américaine et l’émigration des travailleurs mexicains aux États-Unis. L’utilisation d’un modèle de régression multiple appliqué à un échantillon de quatre villes moyennes de l’État du Jalisco durant la période 1982-1993 montre que le différentiel de salaires entre les deux pays est le principal facteur explicatif de l’émigration mexicaine. L’influence des exportations et de l’emploi généré par les b...

  6. Intérêt et limites de l'ajout de fèces dures dans le nid sur la santé des lapereaux

    OpenAIRE

    Savietto, Davi; Prigent, Anne Yvonne; Gidenne, Thierry; Colin, M.; Combes, Sylvie; Zemb, Olivier; Fortun-Lamothe, Laurence

    2015-01-01

    Le comportement naturel de coprophagie exprimé par les jeunes lapereaux au nid peut être amplifié par l’ajout de fèces dures exogènes. L'objectif de notre étude est 1) d'évaluer la faisabilité de cette pratique en conditions d’élevage professionnel, et 2) d’étudier son intérêt et ses limites sur la santé des lapereaux jusqu’à l’âge de la vente. L’expérience a été réalisée sur 363 portées, dans un élevage professionnel n'utilisant pas d'antibiotiques depuis plus de 10 ans, et penda...

  7. A dual agonist of farnesoid X receptor (FXR) and the G protein-coupled receptor TGR5, INT-767, reverses age-related kidney disease in mice.

    Science.gov (United States)

    Wang, Xiaoxin X; Luo, Yuhuan; Wang, Dong; Adorini, Luciano; Pruzanski, Mark; Dobrinskikh, Evgenia; Levi, Moshe

    2017-07-21

    Even in healthy individuals, renal function gradually declines during aging. However, an observed variation in the rate of this decline has raised the possibility of slowing or delaying age-related kidney disease. One of the most successful interventional measures that slows down and delays age-related kidney disease is caloric restriction. We undertook the present studies to search for potential factors that are regulated by caloric restriction and act as caloric restriction mimetics. Based on our prior studies with the bile acid-activated nuclear hormone receptor farnesoid X receptor (FXR) and G protein-coupled membrane receptor TGR5 that demonstrated beneficial effects of FXR and TGR5 activation in the kidney, we reasoned that FXR and TGR5 could be excellent candidates. We therefore determined the effects of aging and caloric restriction on the expression of FXR and TGR5 in the kidney. We found that FXR and TGR5 expression levels are decreased in the aging kidney and that caloric restriction prevents these age-related decreases. Interestingly, in long-lived Ames dwarf mice, renal FXR and TGR5 expression levels were also increased. A 2-month treatment of 22-month-old C57BL/6J mice with the FXR-TGR5 dual agonist INT-767 induced caloric restriction-like effects and reversed age-related increases in proteinuria, podocyte injury, fibronectin accumulation, TGF-β expression, and, most notably, age-related impairments in mitochondrial biogenesis and mitochondrial function. Furthermore, in podocytes cultured in serum obtained from old mice, INT-767 prevented the increases in the proinflammatory markers TNF-α, toll-like receptor 2 (TLR2), and TLR4. In summary, our results indicate that FXR and TGR5 may play an important role in modulation of age-related kidney disease. © 2017 by The American Society for Biochemistry and Molecular Biology, Inc.

  8. Habilidades sociais de alunos surdos na perspectiva de professores da classe bilíngue, da classe comum e intérprete

    Directory of Open Access Journals (Sweden)

    Ana Claudia Paviani Casalli

    2017-04-01

    Full Text Available Este trabalho objetivou descrever o repertório de habilidades sociais, problemas de comportamento e a competência acadêmica de 15 crianças/adolescentes com surdez, na visão de professores de classe bilíngue, intérprete e de professores de classes comuns. Participaram deste estudo quatro professores e um intérprete, sendo dois de classe comum e dois de classe bilíngue. Utilizou-se como instrumento de coleta de dados, o Sistema de Avaliação de Habilidades Sociais (SSRS-BR. A avaliação dos professores para as três escalas do instrumento – Habilidades Sociais, Problemas de Comportamento e Competência Acadêmica – foi positiva, pois a maioria dos alunos foi classificada com repertórios medianos e altos. Os resultados ainda mostraram-se contrários à hipótese inicial, pois esperava-se que as professoras da classe bilíngue, por atuarem diretamente com os alunos surdos, utilizando a Libras como língua de instrução, pudessem avaliá-los de forma mais positiva, com relação às Habilidades Sociais, Problemas de Comportamento e Competência Acadêmica, quando comparados às avaliações dos professores da classe comum, o que não ocorreu. Conclui-se que de modo geral os alunos surdos foram avaliados com um repertório mediano de habilidades sociais e competência acadêmica, sendo os professores da classe comum os que fizeram avaliações mais positivas. Sugere-se que pesquisas com a utilização de outras medidas de avaliação sejam realizadas para aprofundar e confirmar os dados obtidos.

  9. El diálogo entre la luz y la caracterización visual : la transformación de la apariencia del intérprete en la puesta en escena occidental de 1910 e 2010

    OpenAIRE

    Leônidas Garcia Soares

    2016-01-01

    Esta investigación consiste en la búsqueda para comprobar la existencia de la Transformación de la Apariencia Visual del Intérprete (TAVI) en espectáculos en directo. Transformación esta entendida como un proceso resultante del diálogo constante entre la luz escénica y la caracterización visual del intérprete (la CVI, compuesta por vestuario, maquillaje, peluquería y accesorios). Siendo esta búsqueda el objetivo general del estudio, sumado a la reflexión sobre el diálogo establecido entre la ...

  10. El diálogo entre la luz y la caracterización visual: la transformación de la apariencia del intérprete en la puesta en escena occidental de 1910 a 2010

    OpenAIRE

    Soares, Leônidas Garcia

    2016-01-01

    Esta investigación consiste en la búsqueda para comprobar la existencia de la Transformación de la Apariencia Visual del Intérprete (TAVI) en espectáculos en directo. Transformación esta entendida como un proceso resultante del diálogo constante entre la luz escénica y la caracterización visual del intérprete (la CVI, compuesta por vestuario, maquillaje, peluquería y accesorios). Siendo esta búsqueda el objetivo general del estudio, sumado a la reflexión sobre el diálogo establecido entre la ...

  11. Variabilité chimique et intérêt économique des huiles essentielles de deux menthes sauvages : Mentha pulegium (Fliou) et Mentha rotundifolia (Domrane) de l’ouest algérien.

    OpenAIRE

    TAALBI, Amina

    2016-01-01

    Notre travail s’est basé principalement sur une étude de la variabilité chimique et l’intérêt économique des huiles essentielles de deux menthes sauvages de l’ouest algérien: Mentha pulegium et Mentha rotundifolia. Ces deux menthes, largement répandue en Algérie, de la famille des Lamiaceae sont connus dans le monde pour leurs propriétés thérapeutiques (antiseptique, antinévralgique, analgésique…) et l’intérêt économique de leurs huiles essentielles....

  12. Improvements to the WRF-Chem 3.5.1 model for quasi-hemispheric simulations of aerosols and ozone in the Arctic

    Energy Technology Data Exchange (ETDEWEB)

    Marelle, Louis; Raut, Jean-Christophe; Law, Kathy S.; Berg, Larry K.; Fast, Jerome D.; Easter, Richard C.; Shrivastava, Manish; Thomas, Jennie L.

    2017-01-01

    In this study, the WRF-Chem regional model is updated to improve simulated short-lived pollutants (e.g., aerosols, ozone) in the Arctic. Specifically, we include in WRF-Chem 3.5.1 (with SAPRC-99 gas-phase chemistry and MOSAIC aerosols) (1) a correction to the sedimentation of aerosols, (2) dimethyl sulfide (DMS) oceanic emissions and gas-phase chemistry, (3) an improved representation of the dry deposition of trace gases over seasonal snow, and (4) an UV-albedo dependence on snow and ice cover for photolysis calculations. We also (5) correct the representation of surface temperatures over melting ice in the Noah Land Surface Model and (6) couple and further test the recent KF-CuP (Kain–Fritsch + Cumulus Potential) cumulus parameterization that includes the effect of cumulus clouds on aerosols and trace gases. The updated model is used to perform quasi-hemispheric simulations of aerosols and ozone, which are evaluated against surface measurements of black carbon (BC), sulfate, and ozone as well as airborne measurements of BC in the Arctic. The updated model shows significant improvements in terms of seasonal aerosol cycles at the surface and root mean square errors (RMSEs) for surface ozone, aerosols, and BC aloft, compared to the base version of the model and to previous large-scale evaluations of WRF-Chem in the Arctic. These improvements are mostly due to the inclusion of cumulus effects on aerosols and trace gases in KF-CuP (improved RMSE for surface BC and BC profiles, surface sulfate, and surface ozone), the improved surface temperatures over sea ice (surface ozone, BC, and sulfate), and the updated trace gas deposition and UV albedo over snow and ice (improved RMSE and correlation for surface ozone). DMS emissions and chemistry improve surface sulfate at all Arctic sites except Zeppelin, and correcting aerosol sedimentation has little influence on aerosols except in the upper troposphere.

  13. A thorough analysis of a severe dust storm in the Arabian Peninsula using WRF-CHEM, satellite imagery, and ground observations

    Science.gov (United States)

    Karagulian, F.; Ghebreyesus, D. T.; Weston, M.; Krishnan, V.; Temimi, M.; Al Hammadi, F.; Al Abdooli, A.

    2017-12-01

    A strong dust event occurred over the Arabian Peninsula from 1 to 3 April 2015. The event impacted the United Arab Emirates (UAE) on 2 April 2015 in the form of a dust storm. The origin and synopsis of the event is investigated in this study together with its impact on Air Quality in the UAE. The Weather Research Forecasting model coupled with chemistry (WRF-Chem) was run for the dates of the dust event. Outputs of the model were assessed against ground measurements of Particulate Matter (PM10) from monitoring stations in the United Arab Emirates (UAE), meteorological data, and the Aerosol Optical Depth from the new 1 km Multi-Angle Implementation of Atmospheric Correction (MAIAC) algorithm for MODIS Terra and Aqua at 0.55 mm. Data from the geo-stationary satellite MSG SEVIRI was used to track the extent and the trajectory of the dust event across the Arabian Peninsula. This was supported by HYSPLIT back trajectory analysis simulated on hourly basis. The modeled results favorably agreed with ground observations of meteorological parameters at several monitoring stations in the UAE. On 2 and 3 April 2015, measurements and WRF-Chem simulations over the UAE showed northwest wind blowing within the range of 11-14 m s-1. Average surface temperature decreased from 33 to 26 ºC and the average radiance dropped by 50% during the peak time of the dust event with consequent reduction of the observed visibility down to 200 m in some UAE's cities. At local level, comparisons between modeled and estimated PM10 concentrations from monitoring stations and satellite data were somewhat biased by the saturated values recorded during the peak time of the dust event on 2 April 2015 with modeled lower limit average PM10 concentrations of 432 mg/m3 that were 25% lower than the ones from monitoring stations. On regional scale, the WRF-Chem model was able to estimate an upper limit values of PM10 concentrations during the dust event.

  14. Improvements to the WRF-Chem 3.5.1 model for quasi-hemispheric simulations of aerosols and ozone in the Arctic

    Directory of Open Access Journals (Sweden)

    L. Marelle

    2017-10-01

    Full Text Available In this study, the WRF-Chem regional model is updated to improve simulated short-lived pollutants (e.g., aerosols, ozone in the Arctic. Specifically, we include in WRF-Chem 3.5.1 (with SAPRC-99 gas-phase chemistry and MOSAIC aerosols (1 a correction to the sedimentation of aerosols, (2 dimethyl sulfide (DMS oceanic emissions and gas-phase chemistry, (3 an improved representation of the dry deposition of trace gases over seasonal snow, and (4 an UV-albedo dependence on snow and ice cover for photolysis calculations. We also (5 correct the representation of surface temperatures over melting ice in the Noah Land Surface Model and (6 couple and further test the recent KF-CuP (Kain–Fritsch + Cumulus Potential cumulus parameterization that includes the effect of cumulus clouds on aerosols and trace gases. The updated model is used to perform quasi-hemispheric simulations of aerosols and ozone, which are evaluated against surface measurements of black carbon (BC, sulfate, and ozone as well as airborne measurements of BC in the Arctic. The updated model shows significant improvements in terms of seasonal aerosol cycles at the surface and root mean square errors (RMSEs for surface ozone, aerosols, and BC aloft, compared to the base version of the model and to previous large-scale evaluations of WRF-Chem in the Arctic. These improvements are mostly due to the inclusion of cumulus effects on aerosols and trace gases in KF-CuP (improved RMSE for surface BC and BC profiles, surface sulfate, and surface ozone, the improved surface temperatures over sea ice (surface ozone, BC, and sulfate, and the updated trace gas deposition and UV albedo over snow and ice (improved RMSE and correlation for surface ozone. DMS emissions and chemistry improve surface sulfate at all Arctic sites except Zeppelin, and correcting aerosol sedimentation has little influence on aerosols except in the upper troposphere.

  15. Why are [P(C6H5)4]+N3- and [As(C6H5)4]+N3- Ionic Salts and Sb(C6H5)4N3 and Bi(C6H5)4N3 are Covalent Solids? A Theoretical Study Provides an Unexpected Answer

    Science.gov (United States)

    2011-03-04

    pseudo trigonal bipyramidal structures. In accord with simple VSEPR arguments,24 the more electronegative azido ligand should occupy one of the... VSEPR Model of Molecular Geometry, Allyn and Bacon: Boston, 1991. 25 Tornieporth-Oetting, I, C.; Klapoetke, T. M. Angew. Chem. Intl. Ed. 1995, 34, 511

  16. Copper inorganic-organic hybrid coordination compound as a novel ...

    Indian Academy of Sciences (India)

    gas storage and luminescent materials.1–11 Predicting the final structures of demanded crystalline products ... layers, tubes, rods, spheres and sheets.21 The elec- trochemical reactions catalyzed by transition metal ..... 11. Kurmoo M 2009 Chem. Soc. Rev. 38 1353. 12. Forster P M, Stock N and Cheetham A K 2005 Angew.

  17. Sensitivity of WRF-Chem model to land surface schemes: Assessment in a severe dust outbreak episode in the Central Mediterranean (Apulia Region)

    Science.gov (United States)

    Rizza, Umberto; Miglietta, Mario Marcello; Mangia, Cristina; Ielpo, Pierina; Morichetti, Mauro; Iachini, Chiara; Virgili, Simone; Passerini, Giorgio

    2018-03-01

    The Weather Research and Forecasting model with online coupled chemistry (WRF-Chem) is applied to simulate a severe Saharan dust outbreak event that took place over Southern Italy in March 2016. Numerical experiments have been performed applying a physics-based dust emission model, with soil properties generated from three different Land Surface Models, namely Noah, RUC and Noah-MP. The model performance in reproducing the severe desert dust outbreak is analysed using an observational dataset of aerosol and desert dust features that includes optical properties from satellite and ground-based sun-photometers, and in-situ particulate matter mass concentration (PM) data. The results reveal that the combination of the dust emission model with the RUC Land Surface Model significantly over-predicts the emitted mineral dust; on the other side, the combination with Noah or Noah-MP Land Surface Model (LSM) gives better results, especially for the daily averaged PM10.

  18. Trace element geochemistry (Li, Ba, Sr, and Rb) using Curiosity's ChemCam: early results for Gale crater from Bradbury Landing Site to Rocknest

    Science.gov (United States)

    Ollila, Ann M.; Newsom, Horton E.; Clark, Benton; Wiens, Roger C.; Cousin, Agnes; Blank, Jen G.; Mangold, Nicolas; Sautter, Violaine; Maurice, Sylvestre; Clegg, Samuel M.; Gasnault, Olivier; Forni, Olivier; Tokar, Robert; Lewin, Eric; Dyar, M. Darby; Lasue, Jeremie; Anderson, Ryan; McLennan, Scott M.; Bridges, John; Vaniman, Dave; Lanza, Nina; Fabre, Cecile; Melikechi, Noureddine; Perett, Glynis M.; Campbell, John L.; King, Penelope L.; Barraclough, Bruce; Delapp, Dorothea; Johnstone, Stephen; Meslin, Pierre-Yves; Rosen-Gooding, Anya; Williams, Josh

    2014-01-01

    The ChemCam instrument package on the Mars rover, Curiosity, provides new capabilities to probe the abundances of certain trace elements in the rocks and soils on Mars using the laser-induced breakdown spectroscopy technique. We focus on detecting and quantifying Li, Ba, Rb, and Sr in targets analyzed during the first 100 sols, from Bradbury Landing Site to Rocknest. Univariate peak area models and multivariate partial least squares models are presented. Li, detected for the first time directly on Mars, is generally low (100 ppm and >1000 ppm, respectively. These analysis locations tend to have high Si and alkali abundances, consistent with a feldspar composition. Together, these trace element observations provide possible evidence of magma differentiation and aqueous alteration.

  19. Comment on 'The diatomic dication CuZn{sup 2+} in the gas phase' [J. Chem. Phys. 135, 034306 (2011)

    Energy Technology Data Exchange (ETDEWEB)

    Fiser, Jiri [Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Hlavova 2030, 128 40 Prague 2 (Czech Republic); Diez, Reinaldo Pis [Departamento de Quimica, CEQUINOR, Centro de Quimica Inorganica (CONICET, UNLP), Facultad de Ciencias Exactas, UNLP, CC 962, 1900 La Plata (Argentina); Franzreb, Klaus [Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287 (United States); Alonso, Julio A. [Departamento de Fisica Teorica, Universidad de Valladolid, E-47011 Valladolid (Spain)

    2013-02-21

    In this Comment, the density functional theory (DFT) calculations carried out by Diez et al. [J. Chem. Phys. 135, 034306 (2011)] are revised within the framework of the coupled-cluster single double triple method. These more sophisticated calculations allow us to show that the {sup 2}{Sigma}{sup +} electronic ground state of CuZn{sup 2+}, characterized as the metastable ground state by DFT calculations, is a repulsive state instead. The {sup 2}{Delta} and {sup 2}{Pi} metastable states of CuZn{sup 2+}, on the other hand, should be responsible for the formation mechanism of the dication through the near-resonant electron transfer CuZn{sup +}+ Ar{sup +}{yields} CuZn{sup 2+}+ Ar reaction.

  20. QSAR pre-screen of 70,983 substances for genotoxic carcinogenicity, mutagenicity and developmental toxicity in the EU FP7 project ChemScreen

    DEFF Research Database (Denmark)

    Wedebye, Eva Bay; Dybdahl, Marianne; Nikolov, Nikolai Georgiev

    2014-01-01

    The focus of the EU FP7 project ChemScreen, which was completed by the end of 2013, was to generate alternative testing methods for reproductive toxicity under REACH. If found adequate, QSARs can be applied in REACH as a replacement for animal tests. As no testing for reproductive effects should...... be performed in REACH on known genotoxic carcinogens or germ cell mutagens with appropriate risk management measures implemented, a QSAR pre-screen for genotoxic carcinogenicity, germ cell mutagenicity and (limited) developmental toxicity was included in the project. Predictions for estrogenic and anti......-androgenic activity (in vitro) were also included in the pre-screen. The prediction set comprised 70,983 of the 143,835 chemicals REACH pre-registered chemicals, for which structural information was found and was suitable for the applied QSAR models. The prediction set was run through 16 models and decision...

  1. El Sensor Químico (ChemSensor) como herramienta complementaria en el análisis sensorial de vinos

    OpenAIRE

    Pérez Mateos, Miriam; Giménez Cobo, Lucia; Carrasco Manzano, Juan Atanasio

    2012-01-01

    El Sensor Químico (ChemSensor) o pseudo-nariz electrónica determina la agrupación de alimentos por similitudes y según la distancias entre grupos, a partir del análisis de espectrometría de masas de los compuestos volátiles y/o los ácidos grasos. Se trata de una herramienta excelente como complemento al análisis sensorial. Es muy útil en la clasificación y predicción de productos alimenticios según su origen, procesado y conservación; en la optimización de procesos y en aplicaciones de contro...

  2. Modeling of low-temperature plasmas generated using laser-induced breakdown spectroscopy: the ChemCam diagnostic tool on the Mars Science Laboratory Rover

    Science.gov (United States)

    Colgan, James

    2016-05-01

    We report on efforts to model the low-temperature plasmas generated using laser-induced breakdown spectroscopy (LIBS). LIBS is a minimally invasive technique that can quickly and efficiently determine the elemental composition of a target and is employed in an extremely wide range of applications due to its ease of use and fast turnaround. In particular, LIBS is the diagnostic tool used by the ChemCam instrument on the Mars Science Laboratory rover Curiosity. In this talk, we report on the use of the Los Alamos plasma modeling code ATOMIC to simulate LIBS plasmas, which are typically at temperatures of order 1 eV and electron densities of order 10 16 - 17 cm-3. At such conditions, these plasmas are usually in local-thermodynamic equilibrium (LTE) and normally contain neutral and singly ionized species only, which then requires that modeling must use accurate atomic structure data for the element under investigation. Since LIBS devices are often employed in a very wide range of applications, it is therefore desirable to have accurate data for most of the elements in the periodic table, ideally including actinides. Here, we discuss some recent applications of our modeling using ATOMIC that have explored the plasma physics aspects of LIBS generated plasmas, and in particular discuss the modeling of a plasma formed from a basalt sample used as a ChemCam standard1. We also highlight some of the more general atomic physics challenges that are encountered when attempting to model low-temperature plasmas. The Los Alamos National Laboratory is operated by Los Alamos National Security, LLC for the National Nuclear Security Administration of the U.S. Department of Energy under Contract No. DE-AC5206NA25396. Work performed in conjunction with D. P. Kilcrease, H. M. Johns, E. J. Judge, J. E. Barefield, R. C. Wiens, S. M. Clegg.

  3. Assessing the Impact of Oil and Natural Gas Activities on Regional Air Quality in the Colorado Northern Front Range using WRF-Chem

    Science.gov (United States)

    Abdioskouei, M.; Carmichael, G. R.

    2017-12-01

    Recent increases in the Natural Gas (NG) production through hydraulic fracturing have questioned the climate benefit of switching from coal-fired to natural gas-fired power plants. Higher than expected levels of methane, VOCs, and NOx have been observed in areas close to oil and NG (OnG) operation facilities. High uncertainty in the OnG emission inventories and methane budget challenge the assessment of OnG impact on air quality and climate and consequently development of effective mitigation policies and control regulations. In this work, we focus on reducing the uncertainties around the OnG emissions by using high resolution (4x4 km2) WRF-Chem simulations coupled with detailed observation from the Front Range Air Pollution and Photochemistry Éxperiment (FRAPPÉ 2014) field campaign. First, we identified the optimal WRF-Chem configurations in the NFR area. We compared the performance of local and non-local Planetary Boundary Layer (PBL) schemes in predicting the PBL height and vertical mixing in the domain. We evaluated the impact of different meteorological and chemical initial and boundary conditions on the model performance. Next, simulations based on optimal configurations were used to assess the performance of the emission inventory (NEI-2011v2). To evaluate the impact of OnG emission on regional air quality and performance of NEI-2011 we tested the sensitivity of the model to the OnG emission. Comparison between simulated values and ground-based and airborne measurements shows a low bias of OnG emission in NEI-2011. Finally, inverse modeling techniques based on emission sensitivity simulations are being used to optimal scaling the OnG emission from the NEI-2011.

  4. Developing and validating predictive decision tree models from mining chemical structural fingerprints and high–throughput screening data in PubChem

    Directory of Open Access Journals (Sweden)

    Bryant Stephen H

    2008-09-01

    Full Text Available Abstract Background Recent advances in high-throughput screening (HTS techniques and readily available compound libraries generated using combinatorial chemistry or derived from natural products enable the testing of millions of compounds in a matter of days. Due to the amount of information produced by HTS assays, it is a very challenging task to mine the HTS data for potential interest in drug development research. Computational approaches for the analysis of HTS results face great challenges due to the large quantity of information and significant amounts of erroneous data produced. Results In this study, Decision Trees (DT based models were developed to discriminate compound bioactivities by using their chemical structure fingerprints provided in the PubChem system http://pubchem.ncbi.nlm.nih.gov. The DT models were examined for filtering biological activity data contained in four assays deposited in the PubChem Bioassay Database including assays tested for 5HT1a agonists, antagonists, and HIV-1 RT-RNase H inhibitors. The 10-fold Cross Validation (CV sensitivity, specificity and Matthews Correlation Coefficient (MCC for the models are 57.2~80.5%, 97.3~99.0%, 0.4~0.5 respectively. A further evaluation was also performed for DT models built for two independent bioassays, where inhibitors for the same HIV RNase target were screened using different compound libraries, this experiment yields enrichment factor of 4.4 and 9.7. Conclusion Our results suggest that the designed DT models can be used as a virtual screening technique as well as a complement to traditional approaches for hits selection.

  5. Developing and validating predictive decision tree models from mining chemical structural fingerprints and high-throughput screening data in PubChem.

    Science.gov (United States)

    Han, Lianyi; Wang, Yanli; Bryant, Stephen H

    2008-09-25

    Recent advances in high-throughput screening (HTS) techniques and readily available compound libraries generated using combinatorial chemistry or derived from natural products enable the testing of millions of compounds in a matter of days. Due to the amount of information produced by HTS assays, it is a very challenging task to mine the HTS data for potential interest in drug development research. Computational approaches for the analysis of HTS results face great challenges due to the large quantity of information and significant amounts of erroneous data produced. In this study, Decision Trees (DT) based models were developed to discriminate compound bioactivities by using their chemical structure fingerprints provided in the PubChem system http://pubchem.ncbi.nlm.nih.gov. The DT models were examined for filtering biological activity data contained in four assays deposited in the PubChem Bioassay Database including assays tested for 5HT1a agonists, antagonists, and HIV-1 RT-RNase H inhibitors. The 10-fold Cross Validation (CV) sensitivity, specificity and Matthews Correlation Coefficient (MCC) for the models are 57.2 approximately 80.5%, 97.3 approximately 99.0%, 0.4 approximately 0.5 respectively. A further evaluation was also performed for DT models built for two independent bioassays, where inhibitors for the same HIV RNase target were screened using different compound libraries, this experiment yields enrichment factor of 4.4 and 9.7. Our results suggest that the designed DT models can be used as a virtual screening technique as well as a complement to traditional approaches for hits selection.

  6. Improvement of the prediction of surface ozone concentration over conterminous U.S. by a computationally efficient second-order Rosenbrock solver in CAM4-Chem

    Science.gov (United States)

    Sun, Jian; Fu, Joshua S.; Drake, John; Lamarque, Jean-Francois; Tilmes, Simone; Vitt, Francis

    2017-03-01

    The global chemistry-climate model (CAM4-Chem) overestimates the surface ozone concentration over the conterminous U.S. (CONUS). Reasons for this positive bias include emission, meteorology, chemical mechanism, and solver. In this study, we explore the last possibility by examining the sensitivity to the numerical methods for solving the chemistry equations. A second-order Rosenbrock (ROS-2) solver is implemented in CAM4-Chem to examine its influence on the surface ozone concentration and the computational performance of the chemistry program. Results show that under the same time step size (1800 s), statistically significant reduction of positive bias is achieved by the ROS-2 solver. The improvement is as large as 5.2 ppb in Eastern U.S. during summer season. The ROS-2 solver is shown to reduce the positive bias in Europe and Asia as well, indicating the lower surface ozone concentration over the CONUS predicted by the ROS-2 solver is not a trade-off consequence with increasing the ozone concentration at other global regions. In addition, by refining the time step size to 180 s, the first-order implicit solver does not provide statistically significant improvement of surface ozone concentration. It reveals that the better prediction from the ROS-2 solver is not only due to its accuracy but also due to its suitability for stiff chemistry equations. As an added benefit, the computation cost of the ROS-2 solver is almost half of first-order implicit solver. The improved computational efficiency of the ROS-2 solver is due to the reuse of the Jacobian matrix and lower upper (LU) factorization during its multistage calculation.

  7. A WRF-Chem model study of the impact of VOCs emission of a huge petro-chemical industrial zone on the summertime ozone in Beijing, China

    Science.gov (United States)

    Wei, Wei; Lv, Zhao Feng; Li, Yue; Wang, Li Tao; Cheng, Shuiyuan; Liu, Huan

    2018-02-01

    In China, petro-chemical manufacturing plants generally gather in the particular industrial zone defined as PIZ in some cities, and distinctly influence the air quality of these cities for their massive VOCs emissions. This study aims to quantify the local and regional impacts of PIZ VOCs emission and its relevant reduction policy on the surface ozone based on WRF-Chem model, through the case study of Beijing. Firstly, the model simulation under the actual precursors' emissions over Beijing region for July 2010 is conducted and evaluated, which meteorological and chemical predictions both within the thresholds for satisfactory model performance. Then, according to simulated H2O2/HNO3 ratio, the nature of photochemical ozone formation over Beijing is decided, the VOCs-sensitive regime over the urban areas, NOx-sensitive regime over the northern and western rural areas, and both VOCssbnd and NOx-mixed sensitive regime over the southern and eastern rural areas. Finally, a 30% VOCs reduction scenario (RS) and a 100% VOCs reduction scenario (ZS) for Beijing PIZ are additional simulated by WRF-Chem. The sensitivity simulations imply that the current 30% reduction policy would bring about an O3 increase in the southern and western areas (by +4.7 ppb at PIZ site and +2.1 ppb at LLH station), and an O3 decrease in the urban center (by -1.7 ppb at GY station and -2.5 ppb at DS station) and in the northern and eastern areas (by -1.2 ppb at MYX station), mainly through interfering with the circulation of atmospheric HOx radicals. While the contribution of the total VOCs emission of PIZ to ozone is greatly prominent in the PIZ and its surrounding areas along south-north direction (12.7% at PIZ site on average), but slight in the other areas of Beijing (<3% in other four stations on average).

  8. S’exercer à l’empathie : une expérience pédagogique en design d’intérieur

    Directory of Open Access Journals (Sweden)

    Rabah Bousbaci

    2010-11-01

    Full Text Available All professions have obligations to the public they serve, i.e.: the patient for physicians, psychoa- nalysts, or nurses; the client for lawyers; the consumer for managers; etc. The user or occupant of the built environment is the intended public of interior design services. How do interior design students learn to imagine the occupants of the built environments they design? The concept of empathy, commonly defined as the capacity of identification with and understanding of another’s situation, feelings, and motives, is particularly suitable to explore this attitude. This paper has two parts. The first one presents an interior design academic exercise where students learn to imagine the occupants of their design project by using a methodological tool called an “ethical compass”. The compass is composed of three poles, which remind the three fundamental rela- tions in the human condition as they were considered in the Stoic tradition: man’s relation to oneself, to others, and to nature. In the second part, the paper outlines several theoretical elements, which help to understand, to strengthen, and eventually to make progress about some of the conceptual bases that underline this approach. Mainly, it outlines important ethical theories and specific approaches to the concept of empathy.RÉSUMÉLes professionnels ont par définition un public bénéficiaire de leurs services : le patient pour le médecin, le psychologue ou l’infirmière ; le client pour l’avocat ; le consommateur pour le ges- tionnaire d’une entreprise commerciale ; etc. L’usager ou l’habitant du cadre bâti constitue un des destinataires des services professionnels du designer d’intérieur. De quelle manière peut-on apprendre aux étudiants/futurs professionnels du design d’intérieur à se mettre à la place de l’usager/habitant des espaces qu’ils conçoivent ? Le concept de l’empathie, communément décrit comme la capacité de se mettre à la place

  9. Oligomers Based on a Weak Hydrogen Bond Network: the Rotational Spectrum of the Tetramer of Difluoromethane

    Science.gov (United States)

    Feng, Gang; Evangelisti, Luca; Caminati, Walther; Cacelli, Ivo; Carbonaro, Laura; Prampolini, Giacomo

    2013-06-01

    Following the investigation of the rotational spectra of three conformers (so-called ``book'', ``prism'' and ``cage'') of the water hexamer, and of some other water oligomers, we report here the rotational spectrum of the tetramer of a freon molecule. The pulse jet Fourier transform microwave (pj-FTMW) spectrum of an isomer of the difluoromethane tetramer has been assigned. This molecular system is made of units of a relatively heavy asymmetric rotor, held together by a network of weak hydrogen bonds. The search of the rotational spectrum has been based on a high-level reference method, the CCSD(T)/CBS protocol. It is interesting to outline that the rotational spectrum of the water tetramer was not observed, probably because the minimum energy structures of this oligomer is effectively nonpolar in its ground states, or because of high energy tunnelling splittings. The rotational spectra of the monomer, dimer, trimer and tetramer of difluoromethane have been assigned in 1952, 1999, 2007, and 2013 (present work), with a decreasing time spacing between the various steps, looking then promising for a continuous and rapid extension of the size limits of molecular systems accessible to MW spectroscopy. C. Pérez, M. T. Muckle, D. P. Zaleski, N. A. Seifert, B. Temelso, G. C. Shields, Z. Kisiel, B. H. Pate, Science {336} (2012) 897. D. R. Lide, Jr., J. Am. Chem. Soc. {74} (1952) 3548. W. Caminati, S. Melandri, P. Moreschini, P. G. Favero, Angew. Chem. Int. Ed. {38} (1999) 2924. S. Blanco, S. Melandri, P. Ottaviani, W. Caminati, J. Am. Chem. Soc. {129} (2007) 2700.

  10. What can we Expect of High-Resolution Spectroscopies on Carbohydrates?

    Science.gov (United States)

    Cocinero, Emilio J.; Ecija, Patricia; Uriarte, Iciar; Usabiaga, Imanol; Fernández, José A.; Basterretxea, Francisco J.; Lesarri, Alberto; Davis, Benjamin G.

    2015-06-01

    Carbohydrates are one of the most multifaceted building blocks, performing numerous roles in living organisms. We present several structural investigations on carbohydrates exploiting an experimental strategy which combines microwave (MW) and laser spectroscopies in high-resolution. Laser spectroscopy offers high sensitivity coupled to mass and conformer selectivity, making it ideal for polysaccharides studies. On the other hand, microwave spectroscopy provides much higher resolution and direct access to molecular structure of monosaccharides. This combined approach provides not only accurate chemical insight on conformation, structure and molecular properties, but also benchmarking standards guiding the development of theoretical calculations. In order to illustrate the possibilities of a combined MW-laser approach we present results on the conformational landscape and structural properties of several monosaccharides and oligosaccharides including microsolvation and molecular recognition processes of carbohydrates. E.J. Cocinero, A. Lesarri, P. écija, F.J. Basterretxea, J.-U. Grabow, J.A. Fernández and F. Casta {n}o Angew. Chem. Int. Ed. 51, 3119-3124, 2012. E.J. Cocinero, A. Lesarri, P. écija, Á. Cimas, B.G. Davis, F.J. Basterretxea, J.A. Fernández and F. Casta {n}o J. Am. Chem. Soc. 135, 2845-2852, 2013. E.J. Cocinero, P. Çarçabal, T.D. Vaden, J.P. Simons and B.G. Davis Nature 469, 76-80, 2011. C.S. Barry, E.J. Cocinero, P. Çarçabal, D.P. Gamblin, E.C. Stanca-Kaposta, S. M. Fernández-Alonso, S. Rudić, J.P. Simons and B.G. Davis J. Am. Chem. Soc. 135, 16895-16903, 2013.

  11. "Ismos", "ícones" e intérpretes: as lógicas das "etiquetagens" na política de dois estados brasileiros (MA e RS

    Directory of Open Access Journals (Sweden)

    Igor Gastal Grill

    2012-10-01

    Full Text Available O trabalho de fabricação de "etiquetas" e "ícones" da política brasileira é examinado neste artigo. O foco recai sobre "vultos" e intérpretes da história política de dois estados brasileiros, Rio Grande do Sul (RS e Maranhão (MA, assim como sobre as versões produzidas acerca do "Getulismo", "Pasqualinismo", "Brizolismo", "Vitorinismo" e "Sarneysismo". O exercício de análise executado consistiu em perceber as ligações entre os intérpretes desses "ismos", os líderes políticos e os tecidos relacionais que dão sentido às identificações, distinções e tomadas de posição. Ou seja, foram analisados os recursos sociais sobre os quais assentam (i sua reputação política e intelectual (origem social, reconhecimento profissional, cargos políticos, títulos e pertencimento a instâncias de consagração intelectual; (ii seus alinhamentos políticos e (iii seus movimentos nos jogos faccionais nas duas configurações regionais. Mediante a análise dos seus itinerários e das modalidades de textos (biografias, livros e artigos de jornais produzidos, a reflexão explora os usos e a relevância, como instrumentos políticos e como meios de identificação: da ativação da memória política; das genealogias simbólicas; da personificação do capital simbólico; das relações de reciprocidade; do papel de mediação; das bases sociais e do domínio de uma forma de expressão que é a "escrita" ou da associação ao universo da intelectualidade.

  12. Le nouveau Xinjiang : intégration et recompositions territoriales d’une périphérie chinoise

    Directory of Open Access Journals (Sweden)

    Alain Cariou

    2009-06-01

    Full Text Available Le Xinjiang est généralement présenté comme l’archétype de la périphérie chinoise en raison de son enclavement, de son retard de développement et de son peuplement constitué de minorités nationales. Pourtant, depuis peu, cette périphérie présente le paradoxe d’un développement accéléré qui la singularise des autres provinces intérieures de la Chine par son premier rand pour son IDH et son PIB. Cette évolution s’explique par son rôle géostratégique dû à sa richesse en ressources naturelles et à sa position frontalière ce qui lui confère la fonction de « tête de pont » commerciale de la Chine en Asie centrale. L’achèvement du réseau routier et ferroviaire transcontinental porteur de migrations Han participe de la politique nationale de sécurisation et d’intégration économique et culturelle du Xinjiang ce que traduit le rapide déclin des minorités nationales.This paper analyses recent geographic change in the Xinjiang Uygur Autonomous Region. Xinjiang plays a geostratégic role in China due to abundance of natural resources such as oil, gas an coal but also for its particular geographic location in the heartland of Central Asia. The area gives to China an high potentiel for trade with the newly independent Central Asian republics and Eurasia. That’s the reason why central government take active measures for an acceleration of the economic development in the region with the aim of promoting regional security, cultural and économic integration. Nowadays, an unprecedent change taken place in Xinjiang with the improvements in transportation infrastructure. The expansion of the transcontinantal railway and highways between Est China to Central Asia has created a fast growing economies and the increase of Han migration. The rapide decline of the proportion of ethnic minority nationality is the result of a political strategy of Chinese national expansion and territorial intergation in order to control

  13. Report on INT Program INT-17-1a

    Energy Technology Data Exchange (ETDEWEB)

    Escher, J. E. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Blackmon, J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Elster, C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Launey, K. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Lee, D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Scielzo, N. D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2017-04-19

    The purpose of the 5-week program was to bring together physicists from the low-energy nuclear structure and reaction communities to identify avenues for achieving reliable and predictive descriptions of reactions involving nuclei across the isotopic chart. The 4-day embedded workshop focused on connecting theory developments to experimental advances and data needs for astrophysics and other applications.

  14. Comment on Neiser et al. Assessment of Dextran Antigenicity of Intravenous Iron Preparations with Enzyme-Linked Immunosorbent Assay (ELISA. Int. J. Mol. Sci. 2016, 17, 1185.

    Directory of Open Access Journals (Sweden)

    Claes C. Strom

    2017-01-01

    Full Text Available All IV iron complexes carry a risk of potentially fatal allergic type hypersensitivity reactions. The mechanism(s behind these reactions is unknown but the limited data available suggests that classic IgE mediated allergy is exceedingly rare, if ever occurring. Iron–carbohydrate molecules are complex nano-particles and trying to reduce the risk of serious hypersensitivity to antibody binding of an artificial antibody seems meaningless. A recently published analysis of safety data from randomized clinical trials confirms the method reported by Neiser to be useless to predict reaction risk. In conclusion, the study by Neiser et al. is biased, contains no new information, and has no clinical relevance. We are concerned that the association of the authors with a commercial entity has caused a conflict of interest that biases not only the results, but the entire experimental setup against competitors. (Comment on Neiser et al. Int. J. Mol. Sci. 2016, 17, 1185, doi:10.3390/ijms17071185.

  15. A percepção de universitários sobre a atuação do intérprete de libras no ensino superior

    Directory of Open Access Journals (Sweden)

    Jessica Roberta da Silva Corrêa

    2017-08-01

    Full Text Available O trabalho tem por objetivo analisar a percepção de estudantes surdos e ouvintes sobre a atuação do intérprete de Libras, no contexto universitário. A sua presença e atuação profissional, nessa etapa de ensino, têm sido consideradas um fato recente que, dentre outros aspectos, busca amenizar os obstáculos de comunicação e aprendizagem encontradas por estudantes surdos em processo de formação universitária. Participaram do estudo nove acadêmicos do curso de Arquivologia, sendo um deles surdo, de uma Universidade Pública, localizada no interior do Estado de São Paulo. Os dados foram coletados por intermédio de entrevistas focais, cujas seções de coleta foram registradas por vídeos gravações e, posteriormente, analisadas a partir da técnica de “associação de ideias”. Os universitários foram capazes de reconhecer a importância da presença desse profissional, na formação acadêmica do graduando surdo, reforçando a necessidade de medidas institucionais que apoiem a oferta, sem restrição, para efetivação da sua contratação no contexto universitário.

  16. Modélisation de l'intégration de ressources TAL pour l'apprentissage des langues : la plateforme MIRTO

    Directory of Open Access Journals (Sweden)

    Claude Ponton

    2005-11-01

    Full Text Available Le présent article se focalise sur le développement d'outils de traitement automatique des langues (TAL pour l'apprentissage des langues assisté par ordinateur (ALAO. Après avoir identifié les limitations inhérentes aux outils d'ALAO dépourvus de composantes TAL, nous décrivons le cadre général du projet MIRTO, une plateforme de création d'activités pédagogiques fondé sur des outils TAL en développement au sein de notre laboratoire. Cette plateforme est organisée en quatre couches distinctes et successives : fonctions, scripts, activités et scénarios. À travers plusieurs exemples, nous expliquons en quoi l'architecture de MIRTO permet l'implantation de fonctions TAL classiques au sein de scripts, lesquels facilitent la conception, sans compétence informatique préalable, d'activités didactiques, elles-mêmes éventuellement intégrées au sein de séquences plus complexes, ou scénarios.

  17. Desdobramentos foucaultianos sobre a relação de ensino do intérprete de língua de sinais educacional

    Directory of Open Access Journals (Sweden)

    Vanessa Regina de Oliveira Martins

    2017-01-01

    Full Text Available o presente trabalho, tem como objetivo discutir e analisar trajetórias, atuações e relações de ensino em que temos presente a figura do intérprete de língua de sinais educacional incluído na dinâmica escolar: sua emergência na escola, os discursos sobre sua função e as práticas decorrentes de sua atuação tradutória cotidiana - as implicações que há no ensino de surdos, os modos como se entende tal função. A tese tem como objetivo teorízar e afirmar pelo menos três modos de mestria presentes em variadas salas de aula, especificamente nas que contam com a presença de pessoas surdas e de intérpretes de língua de sinais educacional. Os modos são os seguintes: o mestre explicador, o revelador e o emissor de signos. Em cada análise, faço um aprofundamento das possíveis relações interpessoais entre os sujeitos em dada cena, sendo, portanto, relações de docência a partir dessas proposições. O olhar se dá nos espaços propostos e configurados a partir de uma relação docente, e com isso, as análises realizadas passam pelo olhar conceitual de Michel Foucault, tendo como marca as relações de subjetividades no ocidente. Para tal empreitada, buscaram-se, nos estudos foucaultianos os tipos de mestria possíveis, apresentados pelo autor na obra A hermenêutica do sujeito. Isso se fez para afirmar a necessidade de um retorno a uma relação antiga de ensino: um mestre que se ocupa com o processo e não com o yroduto; uma mestria que se faz não pela condução ao modelo, mas na presença do "estar com o outro". Assim, conceitos de Gilles Deleuze e Michel Foucault são trazidos e combinados entre si para complementar o que se afirma como mestria ativa, ou seja, uma posição-mestre, que possibilita efeito de relações parresiásticas de ensino. A posição-mestre será baliza da pela relação conceitual existente entre ela e a função-educador - conceito desenvolvido na tese de doutoramento de Carvalho (2008. Nesse

  18. Distance dependence of hole transfer rates from G radical cations to GGG traps in DNA.

    Science.gov (United States)

    Kalosakas, G; Spanou, E

    2013-10-07

    Relative reaction rates for hole transfer between G radical cations and GGG triplets in DNA, through different bridges of varying lengths, are numerically calculated and the obtained results are compared with corresponding experimental observations [Giese et al., 2001, Nature, 412, 318; Angew. Chem., Int. Ed., 1999, 38, 996]. Hole donors and acceptors are separated either by (T-A)n bridges or by N repeated barriers consisting of (T-A,T-A) double base-pairs which are connected through single G-C base-pairs. In the former case, hole transfer rates show a strong exponential decrease with the length of the bridge for short bridges, while a switching to weak distance dependence has been observed for longer bridges. In the latter case, a power law seems to better describe the distance dependence of charge transfer rates. All these experimental observations are qualitatively reproduced by our simulations without any adjustable parameter, considering only tunneling as the charge transfer mechanism. Physical insights into the mechanism providing the switching behavior in the case of (T-A)n bridges are presented through an analysis of the eigenfunctions of the system.

  19. Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules.

    Science.gov (United States)

    Ásgeirsson, Vilhjálmur; Bauer, Christoph A; Grimme, Stefan

    2017-07-01

    We introduce a fully stand-alone version of the Quantum Chemistry Electron Ionization Mass Spectra (QCEIMS) program [S. Grimme, Angew. Chem. Int. Ed. , 2013, 52 , 6306] allowing efficient simulations for molecules composed of elements with atomic numbers up to Z = 86. The recently developed extended tight-binding semi-empirical method GFN-xTB has been combined with QCEIMS, thereby eliminating dependencies on third-party electronic structure software. Furthermore, for reasonable calculations of ionization potentials, as required by the method, a second tight-binding variant, IPEA-xTB, is introduced here. This novel combination of methods allows the automatic, fast and reasonably accurate computation of electron ionization mass spectra for structurally different molecules across the periodic table. In order to validate and inspect the transferability of the method, we perform large-scale simulations for some representative organic, organometallic, and main-group inorganic systems. Theoretical spectra for 23 molecules are compared directly to experimental data taken from standard databases. For the first time, realistic quantum chemistry based EI-MS for organometallic systems like ferrocene or copper(ii)acetylacetonate are presented. Compared to previously used semiempirical methods, GFN-xTB is faster, more robust, and yields overall higher quality spectra. The partially analysed theoretical reaction and fragmentation mechanisms are chemically reasonable and reveal in unprecedented detail the extreme complexity of high energy gas phase ion chemistry including complicated rearrangement reactions prior to dissociation.

  20. The Pentagonal-Pyramidal Hexamethylbenzene Dication: Many Shades of Coordination Chemistry at Carbon.

    Science.gov (United States)

    Klein, Johannes E M N; Havenith, Remco W A; Knizia, Gerald

    2018-01-17

    A recent report on the crystal structure of the pentagonal-pyramidal hexamethylbenzene dication C 6 (CH 3 ) 6 2+ by Malischewski and Seppelt [Angew. Chem. Int. Ed. 2017, 56, 368] confirmed the structural proposal made in the first report of this compound in 1973 by Hogeveen and Kwant [Tetrahedron Lett. 1973, 14, 1665]. The widespread attention that this compound quickly gained led us to reinvestigate its electronic structure. On the basis of intrinsic bond orbital analysis, effective oxidation state analysis, ring current analysis, and comparison with well-established coordination complexes, it is demonstrated that the central carbon atom behaves like a transition metal. The central (apical) carbon atom, although best described as a highly Lewis-acidic carbon atom coordinated with an anionic cyclopentadienyl ligand, is also capable of acting as an electron-pair donor to a formal CH 3 + group. The different roles of coordination chemistry are discussed. © 2018 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  1. The Morphology of TiO2 (B) Nanoparticles.

    Science.gov (United States)

    Hua, Xiao; Liu, Zheng; Bruce, Peter G; Grey, Clare P

    2015-10-28

    The morphology of a nanomaterial (geometric shape and dimension) has a significant impact on its physical and chemical properties. It is, therefore, essential to determine the morphology of nanomaterials so as to link shape with performance in specific applications. In practice, structural features with different length scales are encoded in a specific angular range of the X-ray or neutron total scattering pattern of the material. By combining small- and wide-angle scattering (typically X-ray) experiments, the full angular range can be covered, allowing structure to be determined accurately at both the meso- and the nanoscale. In this Article, a comprehensive morphology analysis of lithium-ion battery anode material, TiO2 (B) nanoparticles (described in Ren, Y.; Liu, Z.; Pourpoint, F.; Armstrong, A. R.; Grey, C. P.; Bruce, P. G. Angew. Chem. Int. Ed. 2012, 51, 2164), incorporating structure modeling with small-angle X-ray scattering (SAXS), pair distribution function (PDF), and X-ray powder diffraction (XRPD) techniques, is presented. The particles are oblate-shaped, contracted along the [010] direction, this particular morphology providing a plausible rationale for the excellent electrochemical behavior of these TiO2(B) nanoparticles, while also provides a structural foundation to model the strain-driven distortion induced by lithiation. The work demonstrates the importance of analyzing various structure features at multiple length scales to determine the morphologies of nanomaterials.

  2. Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch

    Science.gov (United States)

    Torrent-Sucarrat, Miquel; Anglada, Josep M.; Luis, Josep M.

    2012-11-01

    The conformational flexibility of the expanded porphyrins allows them to achieve different topologies with distinct aromaticities and nonlinear optical properties (NLOP). For instance, it is possible to switch between Möbius and Hückel topologies applying only small changes in the external conditions or in the structure of the ring. In this work, we evaluate the electronic and vibrational contributions to static and dynamic NLOP of the Hückel and Möbius conformers of A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1) synthesized by Latos-Grażyński and co-workers [Angew. Chem., Int. Ed. 46, 7869 (2007), 10.1002/anie.200700555]. Calculations are performed at the HF, M052X, and CAM-B3LYP levels using the 6-31G, 6-311G(d), and 6-31+G(d) basis sets. Our results conclude that M052X/6-31G and CAM-B3LYP/6-31G methods provide a correct qualitative description of the electronic and vibrational contributions for the NLOP of expanded porphyrins. The studied systems show high NLOP with large differences between the Möbius and Hückel conformations (around 1 × 106 a.u. for bar γ). The obtained results indicate that the expanded porphyrins are promising systems to manufacture Hückel-to-Möbius topological switches.

  3. Matter wave interferometry as a tool for molecule metrology

    Science.gov (United States)

    Gerlich, Stefan; Gring, Michael; Ulbricht, Hendrik; Hornberger, Klaus; Tuexen, Jens; Mayor, Marcel; Arndt, Markus

    2009-03-01

    Kapitza-Dirac-Talbot-Lau interferometry (KDTLI) has recently been established as an ideal method to perform quantum matter wave experiments with large, highly polarizable molecules in an unprecedented mass range of beyond 1000 atomic mass units [1]. Since the interference visibility reveals important information on the properties of the examined particles, such as their mass and polarizability, we identified KDTLI as a valuable tool for precision metrology. We demonstrate that quantum interferometry can therefore also serve as a powerful complement to mass spectrometry [2], in particular in cases where fragmentation may occur in the detector. Our new method is applicable to a wide range of molecules and is particularly valuable for characterizing neutral molecular beams. [1] S. Gerlich, L. Hackerm"uller, K. Hornberger, A. Stibor, H. Ulbricht, M. Gring, F. Goldfarb, T. Savas, M. M"uri, M. Mayor, M. Arndt, Nat. Phys. 2007, 3, 711 - 715. [2] Stefan Gerlich, Michael Gring, Hendrik Ulbricht, Klaus Hornberger, Jens T"uxen, Marcel Mayor, and Markus Arndt, Angew. Chem. Int. Ed. 2008, 47, 6195 - 6198.

  4. A computational study of the mechanism of the selective crystallization of α- and β-glycine from water and methanol-water mixture.

    Science.gov (United States)

    Chen, Jie; Trout, Bernhardt L

    2010-11-04

    methanol inhibition on the growth of α-glycine {010} and {010} faces, proposed by Weissbuch (Angew. Chem., Int. Ed. 2005, 44, 3226.), was also studied. The interfaces between the {010} and {010} faces of both crystal forms (α and β) and both solvents (water and methanol-water 3:7 mixture) were studied using molecular simulation. No strong binding of methanol onto the {010} and {010} faces of both crystal forms was observed, and the addition of methanol dilutes the crystal-solvent interactions on all faces. Therefore, the selective crystallization of β and α-glycine with and without methanol does not follow either of the two mechanisms in the literature.

  5. Visible and Near-Infrared (VNIR) Spectroscopy of Altered Basalts with Application to the ChemCam Library for Mars Science Laboratory

    Science.gov (United States)

    Hadnott, B.; Ehlmann, B. L.

    2012-12-01

    The discovery of Fe, Mg, and Al clays on Mars using VNIR spectroscopy from orbit indicates past low temperature/pressure hydrothermal and weathering environments. Laboratory analysis of Mars-analog rocks from these settings on Earth was used to build the ChemCam sample library for Mars Science Laboratory, permitting for more accurate compositional analysis of Martian samples, improved linkages between VNIR's mineralogic and ChemCam's elemental data, and improved recognition of different environmental settings for aqueous alteration. VNIR spectroscopy was used to analyze 4 suites of altered basaltic rocks—one from San Carlos, AZ and three from various locations in Iceland. Continuum shape and absorption features were found to vary, depending on the environment and extent of alteration. Relatively unaltered rocks had electronic absorptions related to ferrous iron. The strength of the 1.9- μm (μm = microns) H2O absorption correlated with the degree of aqueous alteration. Samples with strong 1.9- μm absorptions often exhibited absorption bands at 1.4, 2.2, and 2.3 μm indicating the presence of clay minerals and/or features at 0.5-0.8 μm indicative of ferric iron oxides. Diagnostic absorption features and continuum slopes have been used to identify a representative subset of rocks from each suite for further analysis for the ChemCam library. Noteworthy spectral features for all suites included variation of absorption bands from 2.0-2.5 μm. Most samples contained an absorption band near 2.21 μm, indicating the presence of Si-OH or Al-OH; a 2.3 μm band is also present in some samples, indicating the presence of Mg-OH and Fe-OH, with subtle shifts between 2.29 and 2.35 μm indicating the major cation and constituent phase (e.g. amorphous phase, smectite or chlorite). Overall continuum slope correlated with the degree of alteration. Flat slopes contained weak 1.9 μm bands (little alteration) and sometimes ferrous iron absorptions of primary minerals. Negative

  6. In situ calibration using univariate analyses based on the onboard ChemCam targets: first prediction of Martian rock and soil compositions

    Energy Technology Data Exchange (ETDEWEB)

    Fabre, C. [GeoRessources lab, Université de Lorraine, Nancy (France); Cousin, A.; Wiens, R.C. [Los Alamos National Laboratory, Los Alamos, NM (United States); Ollila, A. [University of NM, Albuquerque (United States); Gasnault, O.; Maurice, S. [IRAP, Toulouse (France); Sautter, V. [Museum National d' Histoire Naturelle, Paris (France); Forni, O.; Lasue, J. [IRAP, Toulouse (France); Tokar, R.; Vaniman, D. [Planetary Science Institute, Tucson, AZ (United States); Melikechi, N. [Delaware State University (United States)

    2014-09-01

    Curiosity rover landed on August 6th, 2012 in Gale Crater, Mars and it possesses unique analytical capabilities to investigate the chemistry and mineralogy of the Martian soil. In particular, the LIBS technique is being used for the first time on another planet with the ChemCam instrument, and more than 75,000 spectra have been returned in the first year on Mars. Curiosity carries body-mounted calibration targets specially designed for the ChemCam instrument, some of which are homgeneous glasses and others that are fine-grained glass-ceramics. We present direct calibrations, using these onboard standards to infer elements and element ratios by ratioing relative peak areas. As the laser spot size is around 300 μm, the LIBS technique provides measurements of the silicate glass compositions representing homogeneous material and measurements of the ceramic targets that are comparable to fine-grained rock or soil. The laser energy and the auto-focus are controlled for all sequences used for calibration. The univariate calibration curves present relatively to very good correlation coefficients with low RSDs for major and ratio calibrations. Trace element calibration curves (Li, Sr, and Mn), down to several ppm, can be used as a rapid tool to draw attention to remarkable rocks and soils along the traverse. First comparisons to alpha-particle X-ray spectroscopy (APXS) data, on selected targets, show good agreement for most elements and for Mg# and Al/Si estimates. SiO{sub 2} estimates using univariate cannot be yet used. Na{sub 2}O and K{sub 2}O estimates are relevant for high alkali contents, but probably under estimated due to the CCCT initial compositions. Very good results for CaO and Al{sub 2}O{sub 3} estimates and satisfactory results for FeO are obtained. - Highlights: • In situ LIBS univariate calibrations are done using the Curiosity onboard standards. • Major and minor element contents can be rapidly obtained. • Trace element contents can be used as a

  7. Impact of vehicular emissions on the formation of fine particles in the Sao Paulo Metropolitan Area: a numerical study with the WRF-Chem model

    Directory of Open Access Journals (Sweden)

    A. Vara-Vela

    2016-01-01

    Full Text Available The objective of this work is to evaluate the impact of vehicular emissions on the formation of fine particles (PM2.5;  ≤  2.5 µm in diameter in the Sao Paulo Metropolitan Area (SPMA in Brazil, where ethanol is used intensively as a fuel in road vehicles. The Weather Research and Forecasting with Chemistry (WRF-Chem model, which simulates feedbacks between meteorological variables and chemical species, is used as a photochemical modelling tool to describe the physico-chemical processes leading to the evolution of number and mass size distribution of particles through gas-to-particle conversion. A vehicular emission model based on statistical information of vehicular activity is applied to simulate vehicular emissions over the studied area. The simulation has been performed for a 1-month period (7 August–6 September 2012 to cover the availability of experimental data from the NUANCE-SPS (Narrowing the Uncertainties on Aerosol and Climate Changes in Sao Paulo State project that aims to characterize emissions of atmospheric aerosols in the SPMA. The availability of experimental measurements of atmospheric aerosols and the application of the WRF-Chem model made it possible to represent some of the most important properties of fine particles in the SPMA such as the mass size distribution and chemical composition, besides allowing us to evaluate its formation potential through the gas-to-particle conversion processes. Results show that the emission of primary gases, mostly from vehicles, led to a production of secondary particles between 20 and 30 % in relation to the total mass concentration of PM2.5 in the downtown SPMA. Each of PM2.5 and primary natural aerosol (dust and sea salt contributed with 40–50 % of the total PM10 (i.e. those  ≤  10 µm in diameter concentration. Over 40 % of the formation of fine particles, by mass, was due to the emission of hydrocarbons, mainly aromatics. Furthermore, an increase in the

  8. Modeling regional air quality and climate: improving organic aerosol and aerosol activation processes in WRF/Chem version 3.7.1

    Science.gov (United States)

    Yahya, Khairunnisa; Glotfelty, Timothy; Wang, Kai; Zhang, Yang; Nenes, Athanasios

    2017-06-01

    Air quality and climate influence each other through the uncertain processes of aerosol formation and cloud droplet activation. In this study, both processes are improved in the Weather, Research and Forecasting model with Chemistry (WRF/Chem) version 3.7.1. The existing Volatility Basis Set (VBS) treatments for organic aerosol (OA) formation in WRF/Chem are improved by considering the following: the secondary OA (SOA) formation from semi-volatile primary organic aerosol (POA), a semi-empirical formulation for the enthalpy of vaporization of SOA, and functionalization and fragmentation reactions for multiple generations of products from the oxidation of VOCs. Over the continental US, 2-month-long simulations (May to June 2010) are conducted and results are evaluated against surface and aircraft observations during the Nexus of Air Quality and Climate Change (CalNex) campaign. Among all the configurations considered, the best performance is found for the simulation with the 2005 Carbon Bond mechanism (CB05) and the VBS SOA module with semivolatile POA treatment, 25 % fragmentation, and the emissions of semi-volatile and intermediate volatile organic compounds being 3 times the original POA emissions. Among the three gas-phase mechanisms (CB05, CB6, and SAPRC07) used, CB05 gives the best performance for surface ozone and PM2. 5 concentrations. Differences in SOA predictions are larger for the simulations with different VBS treatments (e.g., nonvolatile POA versus semivolatile POA) compared to the simulations with different gas-phase mechanisms. Compared to the simulation with CB05 and the default SOA module, the simulations with the VBS treatment improve cloud droplet number concentration (CDNC) predictions (normalized mean biases from -40.8 % to a range of -34.6 to -27.7 %), with large differences between CB05-CB6 and SAPRC07 due to large differences in their OH and HO2 predictions. An advanced aerosol activation parameterization based on the Fountoukis and Nenes

  9. Studying signatures of water on Mars at the macro and micro scales: Orbital analyses of hillslope geomorphology and ChemCam calibration for surficial rock chemistry

    Science.gov (United States)

    Lanza, Nina

    Questions about the presence, amount, and nature of liquid water on Mars remain major research topics in planetary science because of the implications they have for the geological history and potential habitability of the planet. Here, the signatures of liquid water on Mars are studied at two scales from two different disciplines: hillslope geomorphology and chemistry from laser-induced breakdown spectroscopy (LIBS). In the first set of studies on hillslopes, the expected differences in hillslope processes in extraterrestrial environments are explored. As on Earth, the major drivers of these processes are gravity and climate. Extraterrestrial hillslopes are unique environments that may be similar, but not identical, to hillslopes found on Earth, and care must be taken to understand how differences in hillslope parameters on these bodies may lead to changes in familiar processes and potentially form. Next, a study testing a debris flow initiation hypothesis for martian gullies was performed. Measurements of the contributing areas and slope gradients were made at the channel heads of martian gullies seen in three high resolution image stereo pairs. Our results show an area-slope relationship for these martian gullies that is consistent with that observed for terrestrial gullies formed by debris flow, supporting the hypothesis that these gullies formed as the result of saturation of near-surface regolith by a liquid. In the second set of studies, carbonate minerals and rock coatings and rinds were measured by LIBS in a simulated martian environment to better understand the signature of these materials on Mars. This work is in preparation for the Mars Science Laboratory (MSL) rover mission, in which a LIBS instrument will be part of the ChemCam suite of instruments on the rover. In the carbonate study, both chemical composition and rock type are determined using multivariate analysis (MVA) techniques. Composition is confirmed using scanning electron microscopy (SEM

  10. Accounting for model error in air quality forecasts: an application of 4DEnVar to the assimilation of atmospheric composition using QG-Chem 1.0

    Directory of Open Access Journals (Sweden)

    E. Emili

    2016-11-01

    Full Text Available Model errors play a significant role in air quality forecasts. Accounting for them in the data assimilation (DA procedures is decisive to obtain improved forecasts. We address this issue using a reduced-order coupled chemistry–meteorology model based on quasi-geostrophic dynamics and a detailed tropospheric chemistry mechanism, which we name QG-Chem. This model has been coupled to the software library for the data assimilation Object Oriented Prediction System (OOPS and used to assess the potential of the 4DEnVar algorithm for air quality analyses and forecasts. The assets of 4DEnVar include the possibility to deal with multivariate aspects of atmospheric chemistry and to account for model errors of a generic type. A simple diagnostic procedure for detecting model errors is proposed, based on the 4DEnVar analysis and one additional model forecast. A large number of idealized data assimilation experiments are shown for several chemical species of relevance for air quality forecasts (O3, NOx, CO and CO2 with very different atmospheric lifetimes and chemical couplings. Experiments are done both under a perfect model hypothesis and including model error through perturbation of surface chemical emissions. Some key elements of the 4DEnVar algorithm such as the ensemble size and localization are also discussed. A comparison with results of 3D-Var, widely used in operational centers, shows that, for some species, analysis and next-day forecast errors can be halved when model error is taken into account. This result was obtained using a small ensemble size, which remains affordable for most operational centers. We conclude that 4DEnVar has a promising potential for operational air quality models. We finally highlight areas that deserve further research for applying 4DEnVar to large-scale chemistry models, i.e., localization techniques, propagation of analysis covariance between DA cycles and treatment for chemical nonlinearities. QG-Chem can provide a

  11. Simulations over South Asia using the Weather Research and Forecasting model with Chemistry (WRF-Chem: set-up and meteorological evaluation

    Directory of Open Access Journals (Sweden)

    R. Kumar

    2012-03-01

    Full Text Available The configuration and evaluation of the meteorology is presented for simulations over the South Asian region using the Weather Research and Forecasting model coupled with Chemistry (WRF-Chem. Temperature, water vapor, dew point temperature, zonal and meridional wind components, precipitation and tropopause pressure are evaluated against radiosonde and satellite-borne (AIRS and TRMM observations along with NCEP/NCAR reanalysis fields for the year 2008. Chemical fields, with focus on tropospheric ozone, are evaluated in a companion paper. The spatial and temporal variability in meteorological variables is well simulated by the model with temperature, dew point temperature and precipitation showing higher values during summer/monsoon and lower during winter. The index of agreement for all the parameters is estimated to be greater than 0.6 indicating that WRF-Chem is capable of simulating the variations around the observed mean. The mean bias (MB and root mean square error (RMSE in modeled temperature, water vapor and wind components show an increasing tendency with altitude. MB and RMSE values are within ±2 K and 1–4 K for temperature, 30% and 20–65% for water vapor and 1.6 m s−1 and 5.1 m s−1 for wind components. The spatio-temporal variability of precipitation is also reproduced reasonably well by the model but the model overestimates precipitation in summer and underestimates precipitation during other seasons. Such a behavior of modeled precipitation is in agreement with previous studies on South Asian monsoon. The comparison with radiosonde observations indicates a relatively better model performance for inland sites as compared to coastal and island sites. The MB and RMSE in tropopause pressure are estimated to be less than 25 hPa. Sensitivity simulations show that biases in meteorological simulations can introduce errors of ±(10–25% in simulations of tropospheric ozone, CO and NO

  12. Assessing the Impact of Climate Change on Land-Water-Ecosystem Quality in Polar and Mountainous Regions: A New Interregional Project (INT5153)

    International Nuclear Information System (INIS)

    Dercon, Gerd; Gerardo-Abaya, Jane; Mavlyudov, Bulat

    2014-01-01

    The INT5153 project aims to improve the understanding of the impact of climate change on fragile polar and mountainous ecosystems on both a local and global scale for their better management and conservation. Seven core and five related benchmark sites have been selected from different global regions for specific assessments of the impact of climate change with the following expected outcomes and outputs: Outcomes: • Improved understanding of the impact of climate change on the cryosphere in polar and mountainous ecosystems and its effects on landwater- ecosystem quality at both local and global scales. • Recommendations for improvement of regional policies for soil and agricultural water management, conservation, and environmental protection in polar and mountainous regions. Outputs: • Specific strategies to minimize the adverse effects of, and adapt to, reduced seasonal snow and glacier covered areas on land-water-ecosystem quality in polar and mountain regions across the world. • Enhanced interregional network of laboratories and institutions competent in the assessment of climate change impacts on the cryosphere and land-water-ecosystem quality, using isotopic and nuclear techniques. • Increased number of young scientists trained in the use of isotope and nuclear techniques to assess the impact of climate change on the cryosphere and land-water-ecosystem quality in polar and mountainous ecosystems. • Platform/database with global access for continuing work and monitoring of impact of climate change on fragile polar and mountainous ecosystems at local and global scales, as well as for communicating findings to policy makers and communities. • Improved understanding of the effects of climate change disseminated through appropriate publications, policy briefs, and through a dedicated internet platform. • Methodologies and protocols for investigations in specific ecosystems and conservation/adaptation measures for agriculture areas

  13. Pairs Trading comme Arbitrage Statistique à la Bourse de Beyrouth: La Co-intégration entre les Cours des Actions Solidere A et B*

    Directory of Open Access Journals (Sweden)

    Elie Bouri

    2013-12-01

    Full Text Available Le’Pairs Trading’ est une forme particulière d’arbitrage statistique destiné à l’exploitation des déviations temporaires de prix d’équilibre de long terme entre deux produits financiers. Cette étude utilise l’approche de co-intégration selon R. Engle & C. Granger (1987 sur les cours de clôture journalière des actions Solidere A et B à la Bourse de Beyrouth à partir de Septembre 2003 à Novembre 2010. Le résultat montre que les cours des actions Solidere A et B peuvent être réunis dans une régression linéaire authentique de sorte que la dynamique de son résidu résultant suit un processus de retour à la moyenne modélisée comme un modèle de correction d’erreur (MCE. Sur la base de cette constatation, nous développons une stratégie de’Pairs Trading’ qui produit un certain bénéfice hors risque. Nous vérifions la validité de ce résultat par l’application de la méthode du bootstrap sur le spread. Ces résultats significatifs et positifs s’accordent avec des conclusions antérieures sur la performance de tel type d’arbitrage statistique dans les marchés développés. Notamment, cette étude peut servir d’exemple pour la construction de tels portefeuilles aux marchés boursiers du Moyen-Orient et de l’Afrique du Nord. © 2013 xxxxxxxx. Hosting by Elsevier B.V. All rights reserved.

  14. Intégration des CLOM dans une université à distance – Retour d’expérimentation à la TÉLUQ

    Directory of Open Access Journals (Sweden)

    Gilbert Paquette

    2016-01-01

    Full Text Available Dans une université à distance comme la Télé-université (TÉLUQ, pratiquant la formation à distance depuis plus de 40 ans et offrant la formation en ligne depuis une vingtaine d’années, l’intégration de cours en ligne ouverts et massifs (CLOM; MOOC en anglais se posait dans un contexte très différent de celui d’une université offrant principalement des cours en présence. Pour clarifier les enjeux, un projet pilote a été réalisé à la TÉLUQ à la fin de 2014 dans lequel deux cours ont été produits et diffusés à l’international en mode CLOM. Les objectifs de ce projet consistaient à évaluer les possibilités offertes par les approches pédagogiques réalisées dans les CLOM par rapport à celles en usage en formation à distances (FAD à la TÉLUQ; à établir un processus d’adaptation des cours en ligne pour une diffusion massive; à élaborer une stratégie de communication et de recrutement international pour ces cours et finalement à définir un modèle de diffusion cible pour les CLOM en prenant en compte les caractéristiques d’une université à distance comme la TÉ- LUQ. Cet article présente un retour d’expérience de ce projet pilote, ainsi qu’une synthèse du modèle de diffusion en mode CLOM qui en a résulté.

  15. Intérêt nutritionnel des huiles de tournesols : tournesol linoléique et tournesol à haute teneur en oléique

    Directory of Open Access Journals (Sweden)

    Delplanque Bernadette

    2000-11-01

    Full Text Available Depuis les années 60 le tournesol traditionnel représentait le chef de file des « huiles poly-insaturées ». Depuis l’apparition des premières variétés riches en acide oléique (18:1, les sélections naturelles ou traditionnelles de variétés nouvelles de tournesol oléique ont trouvé leur place et leur justification sur le plan nutritionnel, par la qualité diversifiée de leurs acides gras, mais aussi par la préservation des qualités de l’insaponifiable (riche en vitamine E et en phytostérols. Une complémentarité entre les tournesols linoléique et oléique pourrait être tout à fait intéressante par l’utilisation d’huiles combinées, en vue d’un équilibre diététique mono/poly-insaturé dont l’effet serait d’assurer l’expression optimale des paramètres de protection vis-à-vis de l’athérothrombose à l’origine des maladies cardiovasculaires. Le développement du « tournesol-mid-oléique » (mid-range-oleic pourrait également apporter une source d’oléique et de linoléique naturellement plus équilibrée. Cependant, il restera à satisfaire les besoins en alpha-linolénique (importance de la balance n-6/n-3 qui pourraient être apportés par le colza.

  16. A cultura surda e os intérpretes de língua de sinais (ILS/Deaf culture and the sign language interpreters

    Directory of Open Access Journals (Sweden)

    Gladis Perlin

    2006-01-01

    Full Text Available Enfatizando algumas posições e enunciações sobre a cultura surda o artigo pretende discorrer sobre a identidade e o território do interprete de língua de sinais/português. Aborda certas situações, porém não tanto a globalidade da questão. Salienta que o interprete não se realiza no simples ato da tradução, mas que envolve uma gama dimensional de significantes e significados que denunciam a complexidade de seu papel, as dimensões e a profundidade de sua atuação. Os intérpretes são para a tradução da cultura, da língua, da história, dos movimentos, das políticas da identidade e da subjetividade surda, e apresentam suas próprias particularidades, identidade e orbitalidade. By emphasizing some positions and enunciations on deaf culture, this paper aims to discuss the identity and the territory of the Sign Language/Portuguese interpreter. Certain situations are approached; however, our focus is not on how global the issue is. We point out the fact that not only does the interpreter work on the translation act itself, but on the myriad signifiers and signifieds that reveal the complexity of his or her role, the dimensions and the depth of his or her actions. The interpreters work on the translation of culture, language, history, movements, and politics of deaf identity and subjectivity, and they present their own particularities, identities and orbital characteristics.

  17. Fracture numérique, fracture sociale : aux frontières de l'intégration et de l'exclusion

    Directory of Open Access Journals (Sweden)

    Luc Vodoz

    2010-12-01

    Full Text Available La fracture numérique est une ligne de rupture symbolique, le tracé d'un clivage entre d'une part les individus ou groupes sociaux qui sont – ou se sentent – bien intégrés à la « société de l'information », d'autre part ceux qui sont – ou se sentent – exclus de cette société. Comme bien d'autres frontières, cette ligne est difficilement visible voire totalement imperceptible dans le terrain. Ce texte relate un cheminement sur la frontière, sur les logiques prévalant à l'articulation entre deux espaces, entre deux réalités comme entre deux points de vue. Il s’efforce de comprendre ce que vivent celles et ceux qui se situent sur la limite, qui tentent de la franchir ou au contraire d'éviter leur expulsion. L’investigation s’est déroulée dans les milieux de la formation professionnelle et continue en matière de TIC. Plus largement, il s'agissait d'examiner les éventuelles correspondances entre intégration à (ou exclusion de la « société de l'information » d'une part, et d'autre part l'intégration (ou l'exclusion sociale plus générale des personnes considérées.Digital gap, social gap: sitting on the boundaries of integration and exclusionThe digital gap is a symbolic demarcation of rupture, a line that traces the separation between individuals or social groups who are – or feel they are –integrated into the “information society”, and those who are – or feel – excluded from this society. As with many other boundaries, this particular line is difficult to perceive or even is totally imperceptible in the field. Analysing a journey on the boundary itself, this text concentrates on the logics emerging from the connection between the two spaces, two realities, two points of view. It attempts to understand what those who find themselves on this limit actually live, as do also those who attempt de jump the gap or on the contrary try to avoid their expulsion. The enquiry took place in a

  18. Application of Inversion to Integrated Stratigraphic Interpretation Application de l'inversion pour l'interprétation stratigraphique intégrée

    Directory of Open Access Journals (Sweden)

    Dequirez P. Y.

    2006-11-01

    profil, de façon à pouvoir étalonner les données sismiques. Du point de vue de l'interprétation, l'objectif était de rechercher les variations latérales d'impédance dans un réservoir carbonaté avec l'espoir de déterminer une zone productrice d'huile. Le logiciel d'interprétation stratigraphique intégrée INTERWELL a été développé pour effectuer la calibration et l'intégration des logs d'impédance aux puits, des données sismiques et des informations stratigraphiques. La procédure complète a été appliquée sur la ligne test du workshop pour résoudre le problème d'extrapolation des données de puits. Dans une première étape nous mettons en oeuvre une procédure de calibration des données sismiques avec les données de puits ce qui nous permet d'estimer le signal et d'éditer le log d'impédance du puits. Le log et les informations stratigraphiques sont ensuite intégrés aux données sismiques en utilisant une méthode d'inversion avec information a priori. L'utilisation de l'information a priori réduit le nombre de modèles compatibles avec les données sismiques et garantit la compatibilité des résultats avec les informations géologiques. L'avantage de cette méthode est mieux compris en considérant trois situations extrêmes, en débutant tout d'abord sans aucune contrainte, pour ensuite introduire des contraintes de plus en plus fortes. A partir de notre interprétation des informations contenues dans le jeu de données du worskhop, nous avons calculé une section en impédance optimale qui facilite l'interprétation. Les pseudo-logs calculés sont en accord avec ceux associés à trois autres puits situés sur cette même section mais qui étaient indisponibles avant le traitement des données du workshop.

  19. Surface Pressure Dependencies in the GEOS-Chem-Adjoint System and the Impact of the GEOS-5 Surface Pressure on CO2 Model Forecast

    Science.gov (United States)

    Lee, Meemong; Weidner, Richard

    2016-01-01

    In the GEOS-Chem Adjoint (GCA) system, the total (wet) surface pressure of the GEOS meteorology is employed as dry surface pressure, ignoring the presence of water vapor. The Jet Propulsion Laboratory (JPL) Carbon Monitoring System (CMS) research team has been evaluating the impact of the above discrepancy on the CO2 model forecast and the CO2 flux inversion. The JPL CMS research utilizes a multi-mission assimilation framework developed by the Multi-Mission Observation Operator (M2O2) research team at JPL extending the GCA system. The GCA-M2O2 framework facilitates mission-generic 3D and 4D-variational assimilations streamlining the interfaces to the satellite data products and prior emission inventories. The GCA-M2O2 framework currently integrates the GCA system version 35h and provides a dry surface pressure setup to allow the CO2 model forecast to be performed with the GEOS-5 surface pressure directly or after converting it to dry surface pressure.

  20. Contributions of mobile, stationary and biogenic sources to air pollution in the Amazon rainforest: a numerical study with the WRF-Chem model

    Science.gov (United States)

    Abou Rafee, Sameh A.; Martins, Leila D.; Kawashima, Ana B.; Almeida, Daniela S.; Morais, Marcos V. B.; Souza, Rita V. A.; Oliveira, Maria B. L.; Souza, Rodrigo A. F.; Medeiros, Adan S. S.; Urbina, Viviana; Freitas, Edmilson D.; Martin, Scot T.; Martins, Jorge A.

    2017-06-01

    This paper evaluates the contributions of the emissions from mobile, stationary and biogenic sources on air pollution in the Amazon rainforest by using the Weather Research and Forecasting with Chemistry (WRF-Chem) model. The analyzed air pollutants were CO, NOx, SO2, O3, PM2. 5, PM10 and volatile organic compounds (VOCs). Five scenarios were defined in order to evaluate the emissions by biogenic, mobile and stationary sources, as well as a future scenario to assess the potential air quality impact of doubled anthropogenic emissions. The stationary sources explain the highest concentrations for all air pollutants evaluated, except for CO, for which the mobile sources are predominant. The anthropogenic sources considered resulted an increasing in the spatial peak-temporal average concentrations of pollutants in 3 to 2780 times in relation to those with only biogenic sources. The future scenario showed an increase in the range of 3 to 62 % in average concentrations and 45 to 109 % in peak concentrations depending on the pollutant. In addition, the spatial distributions of the scenarios has shown that the air pollution plume from the city of Manaus is predominantly transported west and southwest, and it can reach hundreds of kilometers in length.

  1. In vivo identical reversibility of rad-bio-chem lesions in blood, bone marrow, liver, endocrine system and on the whole body

    International Nuclear Information System (INIS)

    Stan, C.

    2009-01-01

    The fundamental scientific researches of a new patented pharmaceutical product STANOSIMAGNE, was initiated, directed and developed since 1995, as interdisciplinary challenge for in vivo decorporation on natural way of radio-toxic uranium (235U) and radionuclides, and the treatment of lesions induced by radiation injury, or heavy metals. The synergic effect - decorporation and reversibility - for in vivo identical reversibility of rad-bio-chem lesions in blood, bone marrow, liver, endocrine system, derma and vital organs verifies and sustains the scientific discovery. The safety and efficiency of clinical administration of the medicine STANOSIMAGNE capsules and ointment is based on the non-clinic (pre-clinic) practical pharmacological research on 635 standard laboratory animals regarding the absence of any kind of toxicity. The pharmacology researches have been carried out, along with medical, pharmaceutical and biochemical didactic specialists, coming from the Laboratories Departments of Pharmacology, Phytochemistry, Biochemistry, Chemistry and Pharmaceutical Technique of the University of Medicine and Pharmacy 'Carol Davila', Bucharest. The treatment of the persons exposed to irradiation or heavy metals contamination, in risk areas, and the continuation of the pilot clinical studies on several cases, that could not be solved by regular medical methods and treatments, are in accordance with the Directive 2001/20/CE, of the Parliament of the European Union, which implement the norms of good practice, in clinical studies.(author)

  2. Evaluation of deep convective transport in storms from different convective regimes during the DC3 field campaign using WRF-Chem with lightning data assimilation

    Science.gov (United States)

    Li, Yunyao; Pickering, Kenneth E.; Allen, Dale J.; Barth, Mary C.; Bela, Megan M.; Cummings, Kristin A.; Carey, Lawrence D.; Mecikalski, Retha M.; Fierro, Alexandre O.; Campos, Teresa L.; Weinheimer, Andrew J.; Diskin, Glenn S.; Biggerstaff, Michael I.

    2017-07-01

    Deep convective transport of surface moisture and pollution from the planetary boundary layer to the upper troposphere and lower stratosphere affects the radiation budget and climate. This study analyzes the deep convective transport in three different convective regimes from the 2012 Deep Convective Clouds and Chemistry field campaign: 21 May Alabama air mass thunderstorms, 29 May Oklahoma supercell severe storm, and 11 June mesoscale convective system (MCS). Lightning data assimilation within the Weather Research and Forecasting (WRF) model coupled with chemistry (WRF-Chem) is utilized to improve the simulations of storm location, vertical structure, and chemical fields. Analysis of vertical flux divergence shows that deep convective transport in the 29 May supercell case is the strongest per unit area, while transport of boundary layer insoluble trace gases is relatively weak in the MCS and air mass cases. The weak deep convective transport in the strong MCS is unexpected and is caused by the injection into low levels of midlevel clean air by a strong rear inflow jet. In each system, the magnitude of tracer vertical transport is more closely related to the vertical distribution of mass flux density than the vertical distribution of trace gas mixing ratio. Finally, the net vertical transport is strongest in high composite reflectivity regions and dominated by upward transport.

  3. Comment on “A model for phosphate glass topology considering the modifying ion sub-network” [J. Chem. Phys. 140, 154501 (2014)

    International Nuclear Information System (INIS)

    Sidebottom, David L.

    2015-01-01

    In a recent paper, Hermansen, Mauro, and Yue [J. Chem. Phys. 140, 154501 (2014)] applied the temperature-dependent constraint theory to model both the glass transition temperature, T g , and fragility, m, of a series of binary alkali phosphate glasses of the form (R 2 O) x (P 2 O 5 ) 1−x , where R represents an alkali species. Key to their success seems to be the retention of linear constraints between the alkali ion (R + ) and the non-bridging oxygens near T g , which allows the model to mimic a supposed minimum for both T g (x) and m(x) located near x = 0.2. However, the authors have overlooked several recent studies that clearly show there is no minimum in m(x). We argue that the retention of the alkali ion constraints at these temperatures is unjustified and question whether the model calculations can be revised to meet the actual experimental data. We also discuss alternative interpretations for the fragility based on two-state thermodynamics that can accurately account for its compositional dependence

  4. Chem-Prep PZT 95/5 for Neutron Generator Applications: Particle Size Distribution Comparison of Development and Production-Scale Powders

    International Nuclear Information System (INIS)

    SIPOLA, DIANA L.; VOIGT, JAMES A.; LOCKWOOD, STEVEN J.; RODMAN-GONZALES, EMILY D.

    2002-01-01

    The Materials Chemistry Department 1846 has developed a lab-scale chem-prep process for the synthesis of PNZT 95/5, a ferroelectric material that is used in neutron generator power supplies. This process (Sandia Process, or SP) has been successfully transferred to and scaled by Department 14192 (Ceramics and Glass Department), (Transferred Sandia Process, or TSP), to meet the future supply needs of Sandia for its neutron generator production responsibilities. In going from the development-size SP batch (1.6 kg/batch) to the production-scale TSP powder batch size (10 kg/batch), it was important that it be determined if the scaling process caused any ''performance-critical'' changes in the PNZT 95/5 being produced. One area where a difference was found was in the particle size distributions of the calcined PNZT powders. Documented in this SAND report are the results of an experimental study to determine the origin of the differences in the particle size distribution of the SP and TSP powders

  5. Dust radiative effects on atmospheric thermodynamics and tropical cyclogenesis over the Atlantic Ocean using WRF-Chem coupled with an AOD data assimilation system

    Science.gov (United States)

    Chen, Dan; Liu, Zhiquan; Davis, Chris; Gu, Yu

    2017-06-01

    This study investigated the dust radiative effects on atmospheric thermodynamics and tropical cyclogenesis over the Atlantic Ocean using the Weather Research and Forecasting Model with Chemistry (WRF-Chem) coupled with an aerosol data assimilation (DA) system. MODIS AOD (aerosol optical depth) data were assimilated with the Gridpoint Statistical Interpolation (GSI) three-dimensional variational (3DVAR) DA scheme to depict the Saharan dust outbreak events in the 2006 summer. Comparisons with Ozone Monitoring Instrument (OMI), AErosol RObotic NETwork (AERONET), and Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observation (CALIPSO) observations showed that the system was capable of reproducing the dust distribution. Two sets of 180 h forecasts were conducted with the dust radiative effects activated (RE_ON) and inactivated (RE_OFF) respectively. Differences between the RE_ON and RE_OFF forecasts showed that low-altitude (high-altitude) dust inhibits (favors) convection owing to changes in convective inhibition (CIN). Heating in dust layers immediately above the boundary layer increases inhibition, whereas sufficiently elevated heating allows cooling above the boundary layer that reduces convective inhibition. Semi-direct effects in which clouds are altered by thermodynamic changes are also noted, which then alter cloud-radiative temperature (T) changes. The analysis of a tropical cyclone (TC) suppression case on 5 September shows evidence of enhanced convective inhibition by direct heating in dust, but it also suggests that the low-predictability dynamics of moist convection reduces the determinism of the effects of dust on timescales of TC development (days).

  6. Contributions of mobile, stationary and biogenic sources to air pollution in the Amazon rainforest: a numerical study with the WRF-Chem model

    Directory of Open Access Journals (Sweden)

    S. A. Abou Rafee

    2017-06-01

    Full Text Available This paper evaluates the contributions of the emissions from mobile, stationary and biogenic sources on air pollution in the Amazon rainforest by using the Weather Research and Forecasting with Chemistry (WRF-Chem model. The analyzed air pollutants were CO, NOx, SO2, O3, PM2. 5, PM10 and volatile organic compounds (VOCs. Five scenarios were defined in order to evaluate the emissions by biogenic, mobile and stationary sources, as well as a future scenario to assess the potential air quality impact of doubled anthropogenic emissions. The stationary sources explain the highest concentrations for all air pollutants evaluated, except for CO, for which the mobile sources are predominant. The anthropogenic sources considered resulted an increasing in the spatial peak-temporal average concentrations of pollutants in 3 to 2780 times in relation to those with only biogenic sources. The future scenario showed an increase in the range of 3 to 62 % in average concentrations and 45 to 109 % in peak concentrations depending on the pollutant. In addition, the spatial distributions of the scenarios has shown that the air pollution plume from the city of Manaus is predominantly transported west and southwest, and it can reach hundreds of kilometers in length.

  7. Application of a coupled ecosystem-chemical equilibrium model, DayCent-Chem, to stream and soil chemistry in a Rocky Mountain watershed

    Science.gov (United States)

    Hartman, M.D.; Baron, Jill S.; Ojima, D.S.

    2007-01-01

    Atmospheric deposition of sulfur and nitrogen species have the potential to acidify terrestrial and aquatic ecosystems, but nitrate and ammonium are also critical nutrients for plant and microbial productivity. Both the ecological response and the hydrochemical response to atmospheric deposition are of interest to regulatory and land management agencies. We developed a non-spatial biogeochemical model to simulate soil and surface water chemistry by linking the daily version of the CENTURY ecosystem model (DayCent) with a low temperature aqueous geochemical model, PHREEQC. The coupled model, DayCent-Chem, simulates the daily dynamics of plant production, soil organic matter, cation exchange, mineral weathering, elution, stream discharge, and solute concentrations in soil water and stream flow. By aerially weighting the contributions of separate bedrock/talus and tundra simulations, the model was able to replicate the measured seasonal and annual stream chemistry for most solutes for Andrews Creek in Loch Vale watershed, Rocky Mountain National Park. Simulated soil chemistry, net primary production, live biomass, and soil organic matter for forest and tundra matched well with measurements. This model is appropriate for accurately describing ecosystem and surface water chemical response to atmospheric deposition and climate change. ?? 2006 Elsevier B.V. All rights reserved.

  8. Temperatūras un mēness fāžu ietekme uz Dendrobates ģints varžu vairošanos nebrīvē

    OpenAIRE

    Ozoliņa, Lelde

    2011-01-01

    Darbā analizēti dati par trīs Dendrobates ģints sugu Dendrobates auratus, Dendrobates leucomelas, Dendrobates tinctorius kurkuļiem un pieaugušajiem indivīdiem. Darbs veikts Rīgas Nacionālā Zooloģiskā dārza (RNZD) Abinieku nodaļā laika posmā no 2010. gada oktobra līdz 2011.gada aprīlim. Papildus šajā laika posmā iegūtajiem datiem, darbā analizēti arī dati, kas iegūti RNZD sākot ar 2003. gadu. Darbā novērtēta temperatūras ietekme uz Dendrobates ģints kurkuļu attīstības ātrumu un pieaugušo indi...

  9. Intérprete surdo de língua de sinais brasileira: o novo campo de tradução / interpretação cultural e seu desafio

    Directory of Open Access Journals (Sweden)

    Ana Regina e Souza Campello

    2014-07-01

      Esse artigo é o resultado da pesquisa que trata da nova modalidade de tradução/interpretação de línguas de sinais dos intérpretes Surdos, observando a norma surda (STONE, 2009 apud SOUZA, 2010. Recentemente surgiu esse novo campo de tradução no contexto educacional do ensino a distância: o da tradução e interpretação do ator/tradutor e finalmente e intérprete de uma língua de sinais para outra língua de sinais (SEGALA, 2010; SOUZA, 2010. Estas atividades de tradução e interpretação têm sido desempenhadas por Surdos bilíngues intermodais. Exatamente por representar um novo campo de estudo, este artigo apresenta a sua constituição.

  10. Etude de l´efficacité énergétique de l´intégration de différents procédés

    OpenAIRE

    Torres Mansilla, Anna

    2009-01-01

    L’étude d’intégration de différentes technologies afin de réaliser des économies d’énergie et aussi d’investissement est un sujet en accord avec le contexte économique et environnemental actuel. Tout gain énergétique possible qui puisse diminuer la consommation et la dépense excessive d’énergie ainsi qu’incorporer de nouvelles options ou technologies moins chères et plus intéressantes du point de vue de la technique sont, au jour d’aujourd’hui, très demandés. Dans ce contexte d...

  11. Preclinical development of BCG.HIVA2auxo.int, harboring an integrative expression vector, for a HIV-TB Pediatric vaccine. Enhancement of stability and specific HIV-1 T-cell immunity.

    Science.gov (United States)

    Mahant, Aakash; Saubi, Narcís; Eto, Yoshiki; Guitart, Núria; Gatell, Josep Ma; Hanke, Tomáš; Joseph, Joan

    2017-08-03

    One of the critical issues that should be addressed in the development of a BCG-based HIV vaccine is genetic plasmid stability. Therefore, to address this issue we have considered using integrative vectors and the auxotrophic mutant of BCG complemented with a plasmid carrying a wild-type complementing gene. In this study, we have constructed an integrative E. coli-mycobacterial shuttle plasmid, p2auxo.HIVA int , expressing the HIV-1 clade A immunogen HIVA. This shuttle vector uses an antibiotic resistance-free mechanism for plasmid selection and maintenance. It was first transformed into a glycine auxotrophic E. coli strain and subsequently transformed into a lysine auxotrophic Mycobacterium bovis BCG strain to generate the vaccine BCG.HIVA 2auxo.int . Presence of the HIVA gene sequence and protein expression was confirmed. We demonstrated that the in vitro stability of the integrative plasmid p2auxo.HIVA int was increased 4-fold, as compared with the BCG strain harboring the episomal plasmid, and was genetically and phenotypically characterized. The BCG.HIVA 2auxo.int vaccine in combination with modified vaccinia virus Ankara (MVA).HIVA was found to be safe and induced HIV-1 and Mycobacterium tuberculosis-specific interferon-γ-producing T-cell responses in adult BALB/c mice. We have engineered a more stable and immunogenic BCG-vectored vaccine using the prototype immunogen HIVA. Thus, the use of integrative expression vectors and the antibiotic-free plasmid selection system based on "double" auxotrophic complementation are likely to improve the mycobacterial vaccine stability in vivo and immunogenicity to develop not only recombinant BCG-based vaccines expressing second generation of HIV-1 immunogens but also other major pediatric pathogens to prime protective responses shortly following birth.

  12. Réalisation de circuits intégrés I^2L à base de transistors bipolaires a double hétérojonction GaAlAs/GaAs

    Science.gov (United States)

    Vannel, J. P.; Camps, T.; Ferreira, A. S.; Tasselh, J.; Cazarré, A.; Marty, A.; Bailbé, J. P.

    1991-04-01

    GaAlAs/GaAs double heterojunction bipolar transistors (DHBT's) have a number of advantages for I^2L (integrated injection logic) high speed integrated circuits concerning the interchangeability between the emitter and the collector and a high design flexibility due to the use of two heterojunctions. We present the fabrication process of an I^2L integrated circuit including a frequency divider-by-two and a ring oscillator which presents a propagation delay time of 1.2 ns for a power consumption of 8 mW. Les transistors bipolaires à double hétérojonction GaAlAs/GaAs (TBDH) présentent de nombreux avantages pour leur application dans des circuits intégrés de logique I^2L (logique à injection intégrée), dont en particulier l'interchangeabilité entre émetteur et collecteur, et la liberté de conception résultant de l'utilisation de deux hétérojonctions. Dans ce cadre nous décrivons les principales étapes technologiques de fabrication d'un circuit intégré I^2L comportant un diviseur de fréquence par 2 et un oscillateur en anneau. Ce demier présente un temps de propagation de 1,2 ns pour une puissance dissipée de 8 mW.

  13. Errors and improvements in the use of archived meteorological data for chemical transport modeling: an analysis using GEOS-Chem v11-01 driven by GEOS-5 meteorology

    Science.gov (United States)

    Yu, Karen; Keller, Christoph A.; Jacob, Daniel J.; Molod, Andrea M.; Eastham, Sebastian D.; Long, Michael S.

    2018-01-01

    Global simulations of atmospheric chemistry are commonly conducted with off-line chemical transport models (CTMs) driven by archived meteorological data from general circulation models (GCMs). The off-line approach has the advantages of simplicity and expediency, but it incurs errors due to temporal averaging in the meteorological archive and the inability to reproduce the GCM transport algorithms exactly. The CTM simulation is also often conducted at coarser grid resolution than the parent GCM. Here we investigate this cascade of CTM errors by using 222Rn-210Pb-7Be chemical tracer simulations off-line in the GEOS-Chem CTM at rectilinear 0.25° × 0.3125° (≈ 25 km) and 2° × 2.5° (≈ 200 km) resolutions and online in the parent GEOS-5 GCM at cubed-sphere c360 (≈ 25 km) and c48 (≈ 200 km) horizontal resolutions. The c360 GEOS-5 GCM meteorological archive, updated every 3 h and remapped to 0.25° × 0.3125°, is the standard operational product generated by the NASA Global Modeling and Assimilation Office (GMAO) and used as input by GEOS-Chem. We find that the GEOS-Chem 222Rn simulation at native 0.25° × 0.3125° resolution is affected by vertical transport errors of up to 20 % relative to the GEOS-5 c360 online simulation, in part due to loss of transient organized vertical motions in the GCM (resolved convection) that are temporally averaged out in the 3 h meteorological archive. There is also significant error caused by operational remapping of the meteorological archive from a cubed-sphere to a rectilinear grid. Decreasing the GEOS-Chem resolution from 0.25° × 0.3125° to 2° × 2.5° induces further weakening of vertical transport as transient vertical motions are averaged out spatially and temporally. The resulting 222Rn concentrations simulated by the coarse-resolution GEOS-Chem are overestimated by up to 40 % in surface air relative to the online c360 simulations and underestimated by up to 40 % in the upper troposphere, while the

  14. Introduction to ChemView

    Science.gov (United States)

    EPA's Existing Chemicals program addresses pollution prevention, risk assessment, and risk management for chemicals in commercial use under the authority of the Toxic Substances Control Act (TSCA) and the Pollution Prevention Act (PPA)

  15. ChemSearch Journal: Submissions

    African Journals Online (AJOL)

    Intermediary Bank: STANDARD CHARTERED BANK, LONDON SWIFT CODE: SCBLGB2L. Beneficiary Bank: First Bank of Nigeria LTD. Address: 35, SAMUEL ASABIA HOUSE, MARIN, LAGOS, NIGERIA. SWIFT CODE: FBNINGLA. Beneficiary Name: Muhammad Bashir Ibrahim. Beneficiary Account Number: 2017422206.

  16. Polymorphisms in folate-metabolizing enzymes and response to 5-fluorouracil among patients with stage II or III rectal cancer (INT-0144; SWOG 9304).

    Science.gov (United States)

    Ulrich, Cornelia M; Rankin, Cathryn; Toriola, Adetunji T; Makar, Karen W; Altug-Teber, Özge; Benedetti, Jacqueline K; Holmes, Rebecca S; Smalley, Stephen R; Blanke, Charles D; Lenz, Heinz-Josef

    2014-11-01

    Recurrence and toxicity occur commonly among patients with rectal cancer who are treated with 5-fluorouracil (5-FU). The authors hypothesized that genetic variation in folate-metabolizing genes could play a role in interindividual variability. The objective of the current study was to evaluate the associations between genetic variants in folate-metabolizing genes and clinical outcomes among patients with rectal cancer treated with 5-FU. The authors investigated 8 functionally significant polymorphisms in 6 genes (methylenetetrahydrofolate reductase [MTHFR] [C677T, A1298C], SLC19A1 [G80A], SHMT1 [C1420T], dihydrofolate reductase [DHFR] [Del19bp], TS 1494del,and TSER) involved in folate metabolism in 745 patients with TNM stage II or III rectal cancer enrolled in a phase 3 adjuvant clinical trial of 3 regimens of 5-FU and radiotherapy (INT-0144 and SWOG 9304). There were no statistically significant associations noted between polymorphisms in any of the genes and overall survival, disease-free survival (DFS), and toxicity in the overall analyses. Nevertheless, there was a trend toward worse DFS among patients with the variant allele of MTHFR C677T compared with wild-type, particularly in treatment arm 2, in which patients with the MTHFR C677T TT genotype had worse overall survival (hazards ratio, 1.76; 95% confidence interval, 1.06-2.93 [P = .03]) and DFS (hazards ratio, 1.84; 95% confidence interval, 1.12-3.03 [P = .02]) compared with those with homozygous wild-type. In addition, there was a trend toward reduced hematological toxicity among patients with variants of SLC19A1 G80A in treatment arm 1 (P for trend, .06) and reduced esophagitis/stomatitis noted among patients with variants of TSER in treatment arm 3 (P for trend, .06). Genetic variability in folate-metabolizing enzymes was found to be associated only to a limited degree with clinical outcomes among patients with rectal cancer treated with 5-FU. © 2014 American Cancer Society.

  17. Intérêt de l’imagerie dans les tumeurs osseuses bénignes chez l’enfant

    Science.gov (United States)

    Traoré, Ousmane; Chban, Kamilia; Hode, Alzavine Fleur; Diarra, Yaya; Salam, Siham; Ouzidane, Lachen

    2016-01-01

    Les tumeurs osseuses bénignes sont beaucoup plus fréquentes que les tumeurs malignes en milieu pédiatrique. L’exostose (ostéchondrome) en est la plus fréquente. Les différentes techniques d'imagerie occupent une place déterminante dans l'étude de ses tumeurs notamment la radiographie standard. Le but de ce travail est de souligner l’intérêt de l’imagerie dans la prise en charge diagnostique des tumeurs bénignes osseuses chez l’enfant à travers une étude rétrospective portant sur 169 patients. Tous ces patients ont été explorés par la radiographie standard, un complément scanner avec reconstruction multiplanaires avant et après injection de PDC et/ouune IRM 1.5 Tesla a été réalisé en fonction de l’indication. L’âge moyen est de 6 ans avec une légère prédominance masculine. Cliniquement, la tuméfaction est présente dans 35% des cas. La douleur dans 29 %des cas. La localisation la plus fréquente est la métaphyse sur les os long: fémur: 25% des cas, humérus: 17 % des cas, tibia: 21% des cas. Les principales tumeurs bénignes retrouvées sont l’exostose (20,12 %), le kyste osseux (31,95%) et l’ostéoblastome (16, 57%). L’imagerie permet de préciser la topographie et l’extension de la lésion dans l’os, apporter des arguments en faveur de la bénignité et parfois, en faveur de l’origine de la lésion. La radiographie standard seule permet souvent de poser un diagnostic de certitude dans certains cas. PMID:27795776

  18. Axillary lymph node dissection versus no dissection in patients with T1N0 breast cancer: a randomized clinical trial (INT09/98).

    Science.gov (United States)

    Agresti, Roberto; Martelli, Gabriele; Sandri, Marco; Tagliabue, Elda; Carcangiu, Maria Luisa; Maugeri, Ilaria; Pellitteri, Cristina; Ferraris, Cristina; Capri, Giuseppe; Moliterni, Angela; Bianchi, Giulia; Mariani, Gabriella; Trecate, Giovanna; Lozza, Laura; Langer, Martin; Rampa, Mario; Gennaro, Massimiliano; Greco, Marco; Menard, Sylvie; Pierotti, Marco A

    2014-03-15

    Although axillary surgery is still considered to be a fundamental part of the management of early breast cancer, it may no longer be necessary either as treatment or as a guide to adjuvant treatment. The authors conducted a single-center randomized trial (INT09/98) to determine the impact of avoiding axillary surgery in patients with T1N0 breast cancer and planning chemotherapy based on biological factors of the primary tumor on long-term disease control. From June 1998 to June 2003, 565 patients aged 30 years to 65 years with T1N0 breast cancer were randomized to either quadrantectomy with (QUAD) or without (QU) axillary lymph node dissection; a total of 517 patients finally were evaluated. All patients received radiotherapy to the residual breast only. Chemotherapy for patients in the QUAD treatment arm was determined based on lymph node status, estrogen receptor status, and tumor grade. Chemotherapy for patients in the QU treatment arm was based on estrogen receptor status, tumor grade, and human epidermal growth factor receptor 2 and laminin receptor status. Overall survival (OS) was the primary endpoint. Disease-free survival (DFS) and rate and time of axillary lymph node recurrence in the QU treatment arm were the secondary endpoints. After a median follow-up of >10 years, the estimated adjusted hazards ratio of the QUAD versus QU treatment arms for OS was 1.09 (95% confidence interval, 0.59-2.00; P = .783) and was 1.04 (95% confidence interval, 0.56-1.94; P = .898) for DFS. Of the 245 patients in the QU treatment arm, 22 (9.0%) experienced axillary lymph node recurrence. The median time to axillary lymph node recurrence from breast surgery was 30.0 months (interquartile range, 24.2 months-73.4 months). Patients with T1N0 breast cancer did not appear to benefit in terms of DFS and OS from immediate axillary lymph node dissection in the current randomized trial. The biological characteristics of the primary tumor appear adequate for guiding adjuvant

  19. Procédé intégré de traitement du gaz naturel Integrated Process for Natural Gas Treatment

    Directory of Open Access Journals (Sweden)

    Larue J.

    2006-11-01

    Full Text Available L'Institut français du pétrole a développé une nouvelle technique de traitement du gaz naturel, le procédé intégré IFPEXOL, basé sur une nouvelle mise en oeuvre de méthanol à basse température, qui incorpore dans un procédé unique les trois fonctions de déshydratation, extraction des liquides de gaz naturel (LGN et désacidification. Le procédé IFPEXOL se compose de deux sections successives : une première section IFPEX-1 de déshydratation et d'extraction des LGN, une deuxième section IFPEX-2 de désacidification si nécessaire. Pour chaque section, l'influence des paramètres principaux sur les performances du procédé est examinée. Après un programme de recherche et développement au laboratoire et sur une unité pilote, le procédé IFPEXOL a été industrialisé. La première unité IFPEX-1 a démarré en juin 1992 au Canada sur le champ d'East Gilby en association avec Petro-Canada; par la suite, 11 autres unités IFPEX-1, dont 7 sont en opération, ont été vendues. La section IFPEX-2 est en cours de commercialisation. The Institut français du pétrole has developed a new natural gas treatment technique, the integrated IFPEXOL process, based on the use of methanol at low temperature, and which includes 3 functions in only one step : dehydration, NGL recovery and acid gases removal. The IFPEXOL process is split into two successive sections : IFPEX-1 removes NGL and water, IFPEX-2 removes the acid gases when necessary. For each section, the influence of the main parameters on the process performances is examined. After a research and development program at laboratory scale and on a pilot plant, the IFPEXOL process has reached the industrial step. The first IFPEX-1 unit has started up in June 1992 in Canada at Petro-Canada's East Gilby field. Subsequently, 11 other units, of which 7 are running, have been licenced. The results obtained from the industrial plants confirm the simulation models. The IFPEX-2 section is in

  20. Intérêt de l’enclouage centromédullaire dans les fractures du quart distal de la jambe: à propos de 30 cas

    Science.gov (United States)

    Margad, Omar; Boukhris, Jalal; Sallahi, Hicham; Azriouil, Ouahb; Daoudi, Mohamed; Koulali, Khalid

    2017-01-01

    Les fractures du quart distal de la jambe, sont des fractures dont le trait est situé au niveau du quart inférieur du tibia. Elles sont réputées graves et posent à la fois des problèmes de consolidation, de contention et de stabilité. Nous présentons l'expérience du service de traumatologie orthopédie de l'Hôpital militaire Avicenne de Marrakech, concernant 30 fractures fermées du quart inférieur de la jambe, sur une période de 10 ans (de Janvier 2001 à Décembre 2010) ayant reçu un enclouage centromédullaire. Le montage était verrouillé à 80% des cas et simple dans les autres cas. La moyenne d'âge de nos patients était de 36 ans. Il existait une nette prédominance masculine avec 27 hommes pour 3 femmes. La consolidation a été obtenue dans un délai normal de 17 semaines en moyenne et les résultats fonctionnels était satisfaisants. Un seul cas d'infection est survenu à 6 mois du geste chirurgical soit 3,3% et aucune autre complication n'a été mentionnée. Un cal vicieux a été retrouvé chez 30% de nos patients. Nos données épidémiologiques et nos résultats sont presque identiques à ceux de la littérature. Quant aux résultats angulaires, ils sont nettement inférieurs aux séries de plaques, à l'opposé, leurs résultats infectieux portent à la prudence et certains séries de clous rapportent d'excellents résultats angulaires à condition d'avoir un montage stable. A la lumière de ces résultats, nous sommes en droit de conclure au grand intérêt d'élargir les indications classiques de l'enclouage centromédullaire verrouillé à la prise en charge des fractures du quart distal de la jambe, à condition d'avoir un montage stable par un double verrouillage distal et une ostéosynthèse primaire des fractures distales de la fibula. PMID:29541322

  1. Application of WRF/Chem-MADRID and WRF/Polyphemus in Europe – Part 1: Model description, evaluation of meteorological predictions, and aerosol–meteorology interactions

    Directory of Open Access Journals (Sweden)

    Y. Zhang

    2013-07-01

    Full Text Available Comprehensive model evaluation and comparison of two 3-D air quality modeling systems (i.e., the Weather Research and Forecast model (WRF/Polyphemus and WRF with chemistry and the Model of Aerosol Dynamics, Reaction, Ionization, and Dissolution (MADRID (WRF/Chem-MADRID are conducted over Western Europe. Part 1 describes the background information for the model comparison and simulation design, the application of WRF for January and July 2001 over triple-nested domains in Western Europe at three horizontal grid resolutions: 0.5°, 0.125°, and 0.025°, and the effect of aerosol/meteorology interactions on meteorological predictions. Nine simulated meteorological variables (i.e., downward shortwave and longwave radiation fluxes (SWDOWN and LWDOWN, outgoing longwave radiation flux (OLR, temperature at 2 m (T2, specific humidity at 2 m (Q2, relative humidity at 2 m (RH2, wind speed at 10 m (WS10, wind direction at 10 m (WD10, and precipitation (Precip are evaluated using available observations in terms of spatial distribution, domainwide daily and site-specific hourly variations, and domainwide performance statistics. The vertical profiles of temperature, dew points, and wind speed/direction are also evaluated using sounding data. WRF demonstrates its capability in capturing diurnal/seasonal variations and spatial gradients and vertical profiles of major meteorological variables. While the domainwide performance of LWDOWN, OLR, T2, Q2, and RH2 at all three grid resolutions is satisfactory overall, large positive or negative biases occur in SWDOWN, WS10, and Precip even at 0.125° or 0.025° in both months and in WD10 in January. In addition, discrepancies between simulations and observations exist in T2, Q2, WS10, and Precip at mountain/high altitude sites and large urban center sites in both months, in particular, during snow events or thunderstorms. These results indicate the model's difficulty in capturing meteorological variables in complex

  2. Contributions of foreign, domestic and natural emissions to US ozone estimated using the path-integral method in CAMx nested within GEOS-Chem

    Science.gov (United States)

    Dunker, Alan M.; Koo, Bonyoung; Yarwood, Greg

    2017-10-01

    The Goddard Earth Observing System global chemical transport (GEOS-Chem) model was used at 2° × 2.5° resolution to simulate ozone formation for a base case representing year 2010 and a natural background case without worldwide anthropogenic emissions. These simulations provided boundary concentrations for base and natural background simulations with the Comprehensive Air Quality Model with Extensions (CAMx) on a North American domain (one-way nested) at 12 km × 12 km resolution over March-September 2010. The predicted maximum daily average 8 h (MDA8) background ozone for the US is largest in the mountainous areas of Colorado, New Mexico, Arizona, and California. The background MDA8 ozone in some of these locations exceeds 60 ppb, when averaged over the 10 days with the largest base-case ozone (T10base average). The background ozone generally becomes both a larger fraction of the base-case ozone in the western US and a smaller fraction in the eastern US when proceeding from spring to summer to the T10base average. The ozone difference between the base and background cases represents the increment to ozone from all anthropogenic sources. The path-integral method was applied to allocate this anthropogenic ozone increment to US anthropogenic emissions, Canadian/Mexican anthropogenic emissions, and the anthropogenic components of the lateral and top boundary concentrations (BCs). Using the T10base average MDA8 ozone, the relative importance of the sources is generally US emissions > anthropogenic lateral BCs > Canadian/Mexican emissions ≫ anthropogenic top BCs. Specifically, for 10 US urban areas, the source contributions were 12-53 ppb for US emissions, 3-9 ppb for lateral BCs, 0.2-3 ppb for Canadian/Mexican emissions, and ≤ 0.1 ppb for top BCs. The contributions of the lateral BCs are largest for the higher-elevation US sites in the Intermountain West and along the western boundary of the domain. In Denver, for example, the lateral BCs contribute 44 % to the T

  3. WRF/Chem study of dry and wet deposition of trifluoroacetic acid produced from the atmospheric degradation of a few short-lived HFCs

    Science.gov (United States)

    Kazil, J.; McKeen, S. A.; Kim, S.; Ahmadov, R.; Grell, G. A.; Talukdar, R. K.; Ravishankara, A. R.

    2011-12-01

    HFC-134a (1,1,1,2-tetrafluoroethane) is the prevalent (used in >80% passenger cars and commercial vehicles worldwide) refrigerant in automobile air conditioning units (MACs). With an atmospheric lifetime of ~14 years and a global warming potential (GWP) of 1430 on a 100-year time horizon, HFC-134a does not meet current and expected requirements for MAC refrigerants in many parts of the world. Therefore, substitutes with lower GWP are being sought. One of the simplest way to achieve lower GWP is to use chemicals with shorter atmospheric lifetimes. In this work, we investigate the dry and wet deposition and the rainwater concentration of trifluoroacetic acid (TFA) produced by the atmospheric oxidation of 2,3,3,3-tetrafluoropropene (TFP) and 1,2,3,3,3-pentafluoropropene (PFP). The WRF/Chem model was used to calculate dry and wet TFA deposition over the contiguous USA during the May-September 2006 period that would result from replacing HFC-134a in MACs with a 1:1 molar ratio mixture of 2,3,3,3-tetrafluoropropene (TFP) and 1,2,3,3,3-pentafluoropropene (PFP). The simulation is evaluated by comparing observations of precipitation and sulfate wet deposition at stations of the National Atmospheric Deposition Program (NADP). Simulated precipitation and sulfate wet deposition correlate well with the observations, but exhibit a positive bias for precipitation and a negative bias for sulfate wet deposition. Atmospheric lifetimes of TFP and PFP against oxidation by the hydroxyl radical OH, a prognostic species in WRF/Chem, are ~5 and ~4 days in the simulation, respectively. The model setup allows the attribution of dry and wet TFA deposition to individual source regions (California, Houston, Chicago, and the remaining contiguous USA in this work). TFA deposition is highest in the eastern USA because of numerous large sources and high precipitation in the region. West of the Continental Divide, TFA deposition is significantly lower, and its origin is dominated by emissions from

  4. Impacts of heterogeneous uptake of dinitrogen pentoxide and chlorine activation on ozone and reactive nitrogen partitioning: improvement and application of the WRF-Chem model in southern China

    Directory of Open Access Journals (Sweden)

    Q. Li

    2016-12-01

    Full Text Available The uptake of dinitrogen pentoxide (N2O5 on aerosol surfaces and the subsequent production of nitryl chloride (ClNO2 can have a significant impact on the oxidising capability and thus on secondary pollutants such as ozone. The range of such an impact, however, has not been well quantified in different geographical regions. In this study, we applied the Weather Research and Forecasting coupled with Chemistry (WRF-Chem model to investigate the impact of the N2O5 uptake processes in the Hong Kong–Pearl River Delta (HK–PRD region, where the highest ever reported N2O5 and ClNO2 concentrations were observed in our recent field study. We first incorporated into the WRF-Chem an aerosol thermodynamics model (ISORROPIA II, recent parameterisations for N2O5 heterogeneous uptake and ClNO2 production and gas-phase chlorine chemistry. The revised model was then used to simulate the spatiotemporal distribution of N2O5 and ClNO2 over the HK–PRD region and the impact of N2O5 uptake and Cl activation on ozone and reactive nitrogen in the planetary boundary layer (PBL. The updated model can generally capture the temporal variation of N2O5 and ClNO2 observed at a mountaintop site in Hong Kong, but it overestimates N2O5 uptake and ClNO2 production. The model results suggest that under average conditions, elevated levels of ClNO2 (> 0.25 ppb within the PBL are present in the south-western PRD, with the highest values (> 1.00 ppb predicted near the ground surface (0–200 m above ground level; a.g.l.. In contrast, during the night when very high levels of ClNO2 and N2O5 were measured in well-processed plumes from the PRD, ClNO2 is mostly concentrated within the residual layer ( ∼  300 m a.g.l.. The addition of N2O5 heterogeneous uptake and Cl activation reduces the NO and NO2 levels by as much as 1.93 ppb ( ∼  7.4 % and 4.73 ppb ( ∼  16.2 %, respectively, and it increases the total nitrate and ozone concentrations by

  5. Spatial and Temporal Variability of Trace Gas Columns Derived from WRF/Chem Regional Model Output: Planning for Geostationary Observations of Atmospheric Composition

    Science.gov (United States)

    Follette-Cook, M. B.; Pickering, K.; Crawford, J.; Duncan, B.; Loughner, C.; Diskin, G.; Fried, A.; Weinheimer, A.

    2015-01-01

    We quantify both the spatial and temporal variability of column integrated O3, NO2, CO, SO2, and HCHO over the Baltimore / Washington, DC area using output from the Weather Research and Forecasting model with on-line chemistry (WRF/Chem) for the entire month of July 2011, coinciding with the first deployment of the NASA Earth Venture program mission Deriving Information on Surface conditions from Column and Vertically Resolved Observations Relevant to Air Quality (DISCOVER-AQ). Using structure function analyses, we find that the model reproduces the spatial variability observed during the campaign reasonably well, especially for O3. The Tropospheric Emissions: Monitoring of Pollution (TEMPO) instrument will be the first NASA mission to make atmospheric composition observations from geostationary orbit and partially fulfills the goals of the Geostationary Coastal and Air Pollution Events (GEO-CAPE) mission. We relate the simulated variability to the precision requirements defined by the science traceability matrices of these space-borne missions. Results for O3 from 0- 2 km altitude indicate that the TEMPO instrument would be able to observe O3 air quality events over the Mid-Atlantic area, even on days when the violations of the air quality standard are not widespread. The results further indicated that horizontal gradients in CO from 0-2 km would be observable over moderate distances (= 20 km). The spatial and temporal results for tropospheric column NO2 indicate that TEMPO would be able to observe not only the large urban plumes at times of peak production, but also the weaker gradients between rush hours. This suggests that the proposed spatial and temporal resolutions for these satellites as well as their prospective precision requirements are sufficient to answer the science questions they are tasked to address.

  6. Wet scavenging of soluble gases in DC3 deep convective storms using WRF-Chem simulations and aircraft observations: DEEP CONVECTIVE WET SCAVENGING OF GASES

    Energy Technology Data Exchange (ETDEWEB)

    Bela, Megan M. [Department of Atmospheric and Oceanic Sciences, University of Colorado Boulder, Boulder Colorado USA; Laboratory for Atmospheric and Space Physics, University of Colorado Boulder, Boulder Colorado USA; Barth, Mary C. [National Center for Atmospheric Research, Boulder Colorado USA; Toon, Owen B. [Department of Atmospheric and Oceanic Sciences, University of Colorado Boulder, Boulder Colorado USA; Laboratory for Atmospheric and Space Physics, University of Colorado Boulder, Boulder Colorado USA; Fried, Alan [Institute of Arctic and Alpine Research, University of Colorado Boulder, Boulder Colorado USA; Homeyer, Cameron R. [School of Meteorology, University of Oklahoma, Norman Oklahoma USA; Morrison, Hugh [National Center for Atmospheric Research, Boulder Colorado USA; Cummings, Kristin A. [Department of Atmospheric and Oceanic Science, University of Maryland, College Park Maryland USA; Li, Yunyao [Department of Atmospheric and Oceanic Science, University of Maryland, College Park Maryland USA; Pickering, Kenneth E. [Department of Atmospheric and Oceanic Science, University of Maryland, College Park Maryland USA; National Aeronautics and Space Administration/Goddard Space Flight Center, Greenbelt Maryland USA; Allen, Dale J. [Department of Atmospheric and Oceanic Science, University of Maryland, College Park Maryland USA; Yang, Qing [Pacific Northwest National Laboratory, Richland Washington USA; Wennberg, Paul O. [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena California USA; Division of Engineering and Applied Science, California Institute of Technology, Pasadena California USA; Crounse, John D. [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena California USA; St. Clair, Jason M. [National Aeronautics and Space Administration/Goddard Space Flight Center, Greenbelt Maryland USA; Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena California USA; Joint Center for Earth Systems Technology, University of Maryland, Baltimore County, Baltimore Maryland USA; Teng, Alex P. [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena California USA; O' Sullivan, Daniel [U.S. Naval Academy, Annapolis Maryland USA; Huey, L. Gregory [School of Earth and Atmospheric Sciences, Georgia Institute of Technology, Atlanta Georgia USA; Chen, Dexian [School of Earth and Atmospheric Sciences, Georgia Institute of Technology, Atlanta Georgia USA; Liu, Xiaoxi [School of Earth and Atmospheric Sciences, Georgia Institute of Technology, Atlanta Georgia USA; Blake, Donald R. [Department of Chemistry, University of California, Irvine California USA; Blake, Nicola J. [Department of Chemistry, University of California, Irvine California USA; Apel, Eric C. [National Center for Atmospheric Research, Boulder Colorado USA; Hornbrook, Rebecca S. [National Center for Atmospheric Research, Boulder Colorado USA; Flocke, Frank [National Center for Atmospheric Research, Boulder Colorado USA; Campos, Teresa [National Center for Atmospheric Research, Boulder Colorado USA; Diskin, Glenn [NASA Langley Research Center, Hampton Virginia USA

    2016-04-21

    We examine wet scavenging of soluble trace gases in storms observed during the Deep Convective Clouds and Chemistry (DC3) field campaign. We conduct high-resolution simulations with the Weather Research and Forecasting model with Chemistry (WRF-Chem) of a severe storm in Oklahoma. The model represents well the storm location, size, and structure as compared with Next Generation Weather Radar reflectivity, and simulated CO transport is consistent with aircraft observations. Scavenging efficiencies (SEs) between inflow and outflow of soluble species are calculated from aircraft measurements and model simulations. Using a simple wet scavenging scheme, we simulate the SE of each soluble species within the error bars of the observations. The simulated SEs of all species except nitric acid (HNO3) are highly sensitive to the values specified for the fractions retained in ice when cloud water freezes. To reproduce the observations, we must assume zero ice retention for formaldehyde (CH2O) and hydrogen peroxide (H2O2) and complete retention for methyl hydrogen peroxide (CH3OOH) and sulfur dioxide (SO2), likely to compensate for the lack of aqueous chemistry in the model. We then compare scavenging efficiencies among storms that formed in Alabama and northeast Colorado and the Oklahoma storm. Significant differences in SEs are seen among storms and species. More scavenging of HNO3 and less removal of CH3OOH are seen in storms with higher maximum flash rates, an indication of more graupel mass. Graupel is associated with mixed-phase scavenging and lightning production of nitrogen oxides (NOx ), processes that may explain the observed differences in HNO3 and CH3OOH scavenging.

  7. WRF-Chem simulated surface ozone over south Asia during the pre-monsoon: effects of emission inventories and chemical mechanisms

    Directory of Open Access Journals (Sweden)

    A. Sharma

    2017-12-01

    Full Text Available We evaluate numerical simulations of surface ozone mixing ratios over the south Asian region during the pre-monsoon season, employing three different emission inventories in the Weather Research and Forecasting model with Chemistry (WRF-Chem with the second-generation Regional Acid Deposition Model (RADM2 chemical mechanism: the Emissions Database for Global Atmospheric Research – Hemispheric Transport of Air Pollution (EDGAR-HTAP, the Intercontinental Chemical Transport Experiment phase B (INTEX-B and the Southeast Asia Composition, Cloud, Climate Coupling Regional Study (SEAC4RS. Evaluation of diurnal variability in modelled ozone compared to observational data from 15 monitoring stations across south Asia shows the model ability to reproduce the clean, rural and polluted urban conditions over this region. In contrast to the diurnal average, the modelled ozone mixing ratios during noontime, i.e. hours of intense photochemistry (11:30–16:30 IST – Indian Standard Time – UTC +5:30, are found to differ among the three inventories. This suggests that evaluations of the modelled ozone limited to 24 h average are insufficient to assess uncertainties associated with ozone buildup. HTAP generally shows 10–30 ppbv higher noontime ozone mixing ratios than SEAC4RS and INTEX-B, especially over the north-west Indo-Gangetic Plain (IGP, central India and southern India. The HTAP simulation repeated with the alternative Model for Ozone and Related Chemical Tracers (MOZART chemical mechanism showed even more strongly enhanced surface ozone mixing ratios due to vertical mixing of enhanced ozone that has been produced aloft. Our study indicates the need to also evaluate the O3 precursors across a network of stations and the development of high-resolution regional inventories for the anthropogenic emissions over south Asia accounting for year-to-year changes to further reduce uncertainties in modelled ozone over this region.

  8. Sensitivity of simulated convection-driven stratosphere-troposphere exchange in WRF-Chem to the choice of physical and chemical parameterization

    Science.gov (United States)

    Phoenix, Daniel B.; Homeyer, Cameron R.; Barth, Mary C.

    2017-08-01

    Tropopause-penetrating convection is capable of rapidly transporting air from the lower troposphere to the upper troposphere and lower stratosphere (UTLS), where it can have important impacts on chemistry, the radiative budget, and climate. However, obtaining in situ measurements of convection and convective transport is difficult and such observations are historically rare. Modeling studies, on the other hand, offer the advantage of providing output related to the physical, dynamical, and chemical characteristics of storms and their environments at fine spatial and temporal scales. Since these characteristics of simulated convection depend on the chosen model design, we examine the sensitivity of simulated convective transport to the choice of physical (bulk microphysics or BMP and planetary boundary layer or PBL) and chemical parameterizations in the Weather Research and Forecasting model coupled with Chemistry (WRF-Chem). In particular, we simulate multiple cases where in situ observations are available from the recent (2012) Deep Convective Clouds and Chemistry (DC3) experiment. Model output is evaluated using ground-based radar observations of each storm and in situ trace gas observations from two aircraft operated during the DC3 experiment. Model results show measurable sensitivity of the physical characteristics of a storm and the transport of water vapor and additional trace gases into the UTLS to the choice of BMP. The physical characteristics of the storm and transport of insoluble trace gases are largely insensitive to the choice of PBL scheme and chemical mechanism, though several soluble trace gases (e.g., SO2, CH2O, and HNO3) exhibit some measurable sensitivity.

  9. Benchmarking of AREVA BWR FDIC-PEZOG model against first BFE3 cycle 15 application of On-Line NobleChem results

    International Nuclear Information System (INIS)

    Pop, M.G.; Lamanna, L.S.; Hoornik, A.; Storey, G.C.; Lemons, J.F.

    2015-01-01

    The combination of AREVA's BWR FDIC-PEZOG tools allows the calculation of the total liftoff as a measure of fuel performance and a risk indicator for fuel reliability. The AREVA BWR FDIC tool is a crud modeling tool. The PEZOG tool models the platinum-enhanced zirconium oxide growth of fuel cladding when exposed to platinum during operation. Continuous effort to improve these tools used for the total liftoff calculations is illustrated by the benchmarking of the tools after the application of On-Line NobleChem TM at TVA Browns Ferry Unit 3 during Cycle 15. A set of runs using the modified FDIC-PEZOG model and actual plant water chemistry for Cycle 15 and partial data for Cycle 16 were performed. The updated results' deposit thickness and deposit composition predictions for EOC15 were compared to the measured data from EOC15 and are presented in this paper. The updated predicted deposit thickness matched the actual, measured value exactly. Predicted deposit composition near the fuel rod boundary, nearer to the bulk reactor water, and as an averaged deposit, as presented in the paper, compared extremely well with the measured data at EOC15. The updated AREVA methodology resulted in lower fuel oxide thickness predictions over the life of the fuel as compared to the initial evaluations for BFE3 by incorporating more recent experimental data on the thermal conductivity of zirconia; unnecessary conservatism in the prediction of the fuel oxide thickness over the life of the fuel was removed in the improved model. (authors)

  10. Spatial-temporal variation characteristics of air pollution in Henan of China: Localized emission inventory, WRF/Chem simulations and potential source contribution analysis.

    Science.gov (United States)

    Liu, Shuhan; Hua, Shenbing; Wang, Kun; Qiu, Peipei; Liu, Huanjia; Wu, Bobo; Shao, Pangyang; Liu, Xiangyang; Wu, Yiming; Xue, Yifeng; Hao, Yan; Tian, Hezhong

    2018-05-15

    Henan is the most populous province and one of the most seriously polluted areas in China at present. In this study, we establish an integrated atmospheric emission inventory of primary air pollutants in Henan province for the target year of 2012. The inventory developed here accounts for detailed activity levels of 11 categories of primary anthropogenic emission sources, and determines the best available representation of emission factors. Further, we allocate the annual emissions into a high spatial resolution of 3km×3km with ArcGIS methodology and surrogate indices, such as regional population distribution and gross domestic product (GDP). Our results show that the emissions of VOCs, SO 2 , PM 10 , PM 2.5 , NO X , NH 3 , CO, BC and OC are about 1.15, 1.24, 1.29, 0.70, 1.93, 1.05, 7.92, 0.27 and 0.25milliontons, respectively. The majority of these pollutant emissions comes from the Central Plain Urban Agglomeration (CPUA) region, particularly Zhengzhou and Pingdingshan. By combining with the emission inventory with the WRF/Chem modeling and backward trajectory analysis, we investigate the temporal and spatial variability of air pollution in the province and explore the causes of higher pollutants concentrations in the region of CPUA during the heavily polluted period of January. The results demonstrate that intensive pollutants emissions and unfavorable meteorological conditions are the main causes of the heavy pollution. Besides, Weighted Potential Source Contribution Function (WPSCF) analysis indicates that local emissions remain the major contributor of PM 2.5 in Henan province, although emissions from the neighboring provinces (e.g. Shanxi, Shaanxi, Anhui, and Shandong) are also important contributors. Copyright © 2017 Elsevier B.V. All rights reserved.

  11. Formaldehyde in the Tropical Western Pacific: Chemical Sources and Sinks, Convective Transport, and Representation in CAM-Chem and the CCMI Models

    Science.gov (United States)

    Anderson, Daniel C.; Nicely, Julie M.; Wolfe, Glenn M.; Hanisco, Thomas F.; Salawitch, Ross J.; Canty, Timothy P.; Dickerson, Russell R.; Apel, Eric C.; Baidar, Sunil; Bannan, Thomas J.; Blake, Nicola J.; Chen, Dexian; Dix, Barbara; Fernandez, Rafael P.; Hall, Samuel R.; Hornbrook, Rebecca S.; Gregory Huey, L.; Josse, Beatrice; Jöckel, Patrick; Kinnison, Douglas E.; Koenig, Theodore K.; Le Breton, Michael; Marécal, Virginie; Morgenstern, Olaf; Oman, Luke D.; Pan, Laura L.; Percival, Carl; Plummer, David; Revell, Laura E.; Rozanov, Eugene; Saiz-Lopez, Alfonso; Stenke, Andrea; Sudo, Kengo; Tilmes, Simone; Ullmann, Kirk; Volkamer, Rainer; Weinheimer, Andrew J.; Zeng, Guang

    2017-10-01

    Formaldehyde (HCHO) directly affects the atmospheric oxidative capacity through its effects on HOx. In remote marine environments, such as the tropical western Pacific (TWP), it is particularly important to understand the processes controlling the abundance of HCHO because model output from these regions is used to correct satellite retrievals of HCHO. Here we have used observations from the Convective Transport of Active Species in the Tropics (CONTRAST) field campaign, conducted during January and February 2014, to evaluate our understanding of the processes controlling the distribution of HCHO in the TWP as well as its representation in chemical transport/climate models. Observed HCHO mixing ratios varied from 500 parts per trillion by volume (pptv) near the surface to 75 pptv in the upper troposphere. Recent convective transport of near surface HCHO and its precursors, acetaldehyde and possibly methyl hydroperoxide, increased upper tropospheric HCHO mixing ratios by 33% (22 pptv); this air contained roughly 60% less NO than more aged air. Output from the CAM-Chem chemistry transport model (2014 meteorology) as well as nine chemistry climate models from the Chemistry-Climate Model Initiative (free-running meteorology) are found to uniformly underestimate HCHO columns derived from in situ observations by between 4 and 50%. This underestimate of HCHO likely results from a near factor of two underestimate of NO in most models, which strongly suggests errors in NOx emissions inventories and/or in the model chemical mechanisms. Likewise, the lack of oceanic acetaldehyde emissions and potential errors in the model acetaldehyde chemistry lead to additional underestimates in modeled HCHO of up to 75 pptv ( 15%) in the lower troposphere.

  12. Examining the Impact of Smoke on Frontal Clouds and Precipitation During the 2002 Yakutsk Wildfires Using the WRF-Chem-SMOKE Model and Satellite Data

    Science.gov (United States)

    Lu, Zheng; Sokolik, Irina N.

    2017-12-01

    In 2002, an enormous amount of smoke has been emitted from Yakutsk wildfires. In this study, we examine the impact of smoke on cloud properties and precipitation associated with frontal systems using the WRF-Chem-SMOKE model and satellite data. The smoke emissions are computed using the fire radiative power technique. Smoke particles are represented as an internal mixture of organic matter (OM), black carbon (BC), and other inorganic matter, and their microphysical and radiative effects are explicitly modeled. After examining the fire activities, we identified two fire periods (FP1 and FP2). During FP1, in the cloud deck with the high cloud droplet number concentration (CDNC), but the relatively small amount of ice nuclei (IN), the rain and snow water contents (RWC and SWC) were strongly reduced, because of suppressed collision-coalescence and riming processes. The cloud cells acquired the longer lifetime and traveled farther downwind. During FP2, in the cloud deck with relatively high CDNC and IN, RWC was reduced; however, the large amounts of IN triggered the glaciation indirect effect and leaded to increased SWC. Due to the competing effects of CDNC and IN, changes in the cloud lifetime were small. Consequently, smoke-induced changes in the total cloudiness cause a dipole feature. After the smoke was nearly consumed during FP1, the large-scale dynamics of the frontal system was altered by smoke. The onset of the precipitation was delayed by 1 day. In FP2, the onset of the precipitation was not delayed but occurred at different locations, and the area-averaged precipitation was slightly reduced ( 0.5 mm/day).

  13. Retrievals of formaldehyde from ground-based FTIR and MAX-DOAS observations at the Jungfraujoch station and comparisons with GEOS-Chem and IMAGES model simulations

    Directory of Open Access Journals (Sweden)

    B. Franco

    2015-04-01

    Full Text Available As an ubiquitous product of the oxidation of many volatile organic compounds (VOCs, formaldehyde (HCHO plays a key role as a short-lived and reactive intermediate in the atmospheric photo-oxidation pathways leading to the formation of tropospheric ozone and secondary organic aerosols. In this study, HCHO profiles have been successfully retrieved from ground-based Fourier transform infrared (FTIR solar spectra and UV-visible Multi-AXis Differential Optical Absorption Spectroscopy (MAX-DOAS scans recorded during the July 2010–December 2012 time period at the Jungfraujoch station (Swiss Alps, 46.5° N, 8.0° E, 3580 m a.s.l.. Analysis of the retrieved products has revealed different vertical sensitivity between both remote sensing techniques. Furthermore, HCHO amounts simulated by two state-of-the-art chemical transport models (CTMs, GEOS-Chem and IMAGES v2, have been compared to FTIR total columns and MAX-DOAS 3.6–8 km partial columns, accounting for the respective vertical resolution of each ground-based instrument. Using the CTM outputs as the intermediate, FTIR and MAX-DOAS retrievals have shown consistent seasonal modulations of HCHO throughout the investigated period, characterized by summertime maximum and wintertime minimum. Such comparisons have also highlighted that FTIR and MAX-DOAS provide complementary products for the HCHO retrieval above the Jungfraujoch station. Finally, tests have revealed that the updated IR parameters from the HITRAN 2012 database have a cumulative effect and significantly decrease the retrieved HCHO columns with respect to the use of the HITRAN 2008 compilation.

  14. Dust radiative effects on atmospheric thermodynamics and tropical cyclogenesis over the Atlantic Ocean using WRF-Chem coupled with an AOD data assimilation system

    Directory of Open Access Journals (Sweden)

    D. Chen

    2017-06-01

    Full Text Available This study investigated the dust radiative effects on atmospheric thermodynamics and tropical cyclogenesis over the Atlantic Ocean using the Weather Research and Forecasting Model with Chemistry (WRF-Chem coupled with an aerosol data assimilation (DA system. MODIS AOD (aerosol optical depth data were assimilated with the Gridpoint Statistical Interpolation (GSI three-dimensional variational (3DVAR DA scheme to depict the Saharan dust outbreak events in the 2006 summer. Comparisons with Ozone Monitoring Instrument (OMI, AErosol RObotic NETwork (AERONET, and Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observation (CALIPSO observations showed that the system was capable of reproducing the dust distribution. Two sets of 180 h forecasts were conducted with the dust radiative effects activated (RE_ON and inactivated (RE_OFF respectively. Differences between the RE_ON and RE_OFF forecasts showed that low-altitude (high-altitude dust inhibits (favors convection owing to changes in convective inhibition (CIN. Heating in dust layers immediately above the boundary layer increases inhibition, whereas sufficiently elevated heating allows cooling above the boundary layer that reduces convective inhibition. Semi-direct effects in which clouds are altered by thermodynamic changes are also noted, which then alter cloud-radiative temperature (T changes. The analysis of a tropical cyclone (TC suppression case on 5 September shows evidence of enhanced convective inhibition by direct heating in dust, but it also suggests that the low-predictability dynamics of moist convection reduces the determinism of the effects of dust on timescales of TC development (days.

  15. WRF-Chem simulated surface ozone over south Asia during the pre-monsoon: effects of emission inventories and chemical mechanisms

    Science.gov (United States)

    Sharma, Amit; Ojha, Narendra; Pozzer, Andrea; Mar, Kathleen A.; Beig, Gufran; Lelieveld, Jos; Gunthe, Sachin S.

    2017-12-01

    We evaluate numerical simulations of surface ozone mixing ratios over the south Asian region during the pre-monsoon season, employing three different emission inventories in the Weather Research and Forecasting model with Chemistry (WRF-Chem) with the second-generation Regional Acid Deposition Model (RADM2) chemical mechanism: the Emissions Database for Global Atmospheric Research - Hemispheric Transport of Air Pollution (EDGAR-HTAP), the Intercontinental Chemical Transport Experiment phase B (INTEX-B) and the Southeast Asia Composition, Cloud, Climate Coupling Regional Study (SEAC4RS). Evaluation of diurnal variability in modelled ozone compared to observational data from 15 monitoring stations across south Asia shows the model ability to reproduce the clean, rural and polluted urban conditions over this region. In contrast to the diurnal average, the modelled ozone mixing ratios during noontime, i.e. hours of intense photochemistry (11:30-16:30 IST - Indian Standard Time - UTC +5:30), are found to differ among the three inventories. This suggests that evaluations of the modelled ozone limited to 24 h average are insufficient to assess uncertainties associated with ozone buildup. HTAP generally shows 10-30 ppbv higher noontime ozone mixing ratios than SEAC4RS and INTEX-B, especially over the north-west Indo-Gangetic Plain (IGP), central India and southern India. The HTAP simulation repeated with the alternative Model for Ozone and Related Chemical Tracers (MOZART) chemical mechanism showed even more strongly enhanced surface ozone mixing ratios due to vertical mixing of enhanced ozone that has been produced aloft. Our study indicates the need to also evaluate the O3 precursors across a network of stations and the development of high-resolution regional inventories for the anthropogenic emissions over south Asia accounting for year-to-year changes to further reduce uncertainties in modelled ozone over this region.

  16. What the multiline signal (MLS) simulation data with average of weighted computations reveal about the Mn hyperfine interactions and oxidation states of the manganese cluster in OEC?

    Science.gov (United States)

    Baituti, Bernard

    2017-11-01

    Understanding the structure of oxygen evolving complex (OEC) fully still remains a challenge. Lately computational chemistry with the data from more detailed X-ray diffraction (XRD) OEC structure, has been used extensively in exploring the mechanisms of water oxidation in the OEC (Gatt et al., J. Photochem. Photobiol. B 104(1-2), 80-93 2011). Knowledge of the oxidation states is very crucial for understanding the core principles of catalysis by photosystem II (PSII) and catalytic mechanism of OEC. The present study involves simulation studies of the X-band continuous wave electron-magnetic resonance (CW-EPR) generated S 2 state signals, to investigate whether the data is in agreement with the four manganese ions in the OEC, being organised as a `3 + 1' (trimer plus one) model (Gatt et al., Angew. Chem. Int. Ed. 51, 12025-12028 2012; Petrie et al., Chem. A Eur. J. 21, 6780-6792 2015; Terrett et al., Chem. Commun. (Camb.) 50, 8-11 2014) or `dimer of dimers' model (Terrett et al. 2016). The question that still remains is how much does each Mn ion contribute to the " g2multiline" signal through its hyperfine interactions in OEC also to differentiate between the `high oxidation state (HOS)' and `low oxidation state (LOS)' paradigms? This is revealed in part by the structure of multiline (ML) signal studied in this project. Two possibilities have been proposed for the redox levels of the Mn ions within the catalytic cluster, the so called `HOS' and `LOS' paradigms (Gatt et al., J. Photochem. Photobiol. B 104(1-2), 80-93 2011). The method of data analysis involves numerical simulations of the experimental spectra on relevant models of the OEC cluster. The simulations of the X-band CW-EPR multiline spectra, revealed three manganese ions having hyperfine couplings with large anisotropy. These are most likely Mn III centres and these clearly support the `LOS' OEC paradigm model, with a mean oxidation of 3.25 in the S2 state. This is consistent with the earlier data by Jin et

  17. Electronic structure of the oxygen evolving complex in photosystem II, as revealed by 55Mn Davies ENDOR studies at 2.5 K.

    Science.gov (United States)

    Jin, Lu; Smith, Paul; Noble, Christopher J; Stranger, Rob; Hanson, Graeme R; Pace, Ron J

    2014-05-07

    We report the first (55)Mn pulsed ENDOR studies on the S2 state multiline spin ½ centre of the oxygen evolving complex (OEC) in Photosystem II (PS II), at temperatures below 4.2 K. These were performed on highly active samples of spinach PS II core complexes, developed previously in our laboratories for photosystem spectroscopic use, at temperatures down to 2.5 K. Under these conditions, relaxation effects which have previously hindered observation of most of the manganese ENDOR resonances from the OEC coupled Mn cluster are suppressed. (55)Mn ENDOR hyperfine couplings ranging from ∼50 to ∼680 MHz are now seen on the S2 state multiline EPR signal. These, together with complementary high resolution X-band CW EPR measurements and detailed simulations, reveal that at least two and probably three Mn hyperfine couplings with large anisotropy are seen, indicating that three Mn(III) ions are likely present in the functional S2 state of the enzyme. This suggests a low oxidation state paradigm for the OEC (mean Mn oxidation level 3.0 in the S1 state) and unexpected Mn exchange coupling in the S2 state, with two Mn ions nearly magnetically silent. Our results rationalize a number of previous ligand ESEEM/ENDOR studies and labelled water exchange experiments on the S2 state of the photosystem, in a common picture which is closely consistent with recent photo-assembly (Kolling et al., Biophys. J. 2012, 103, 313-322) and large scale computational studies on the OEC (Gatt et al., Angew. Chem., Int. Ed. 2012, 51, 12025-12028, Kurashige et al. Nat. Chem. 2013, 5, 660-666).

  18. Formation of S-[2-(N6-Deoxyadenosinyl)ethyl]glutathione in DNA and Replication Past the Adduct by Translesion DNA Polymerases.

    Science.gov (United States)

    Sedgeman, Carl A; Su, Yan; Guengerich, F Peter

    2017-05-15

    1,2-Dibromoethane (DBE, ethylene dibromide) is a potent carcinogen due at least in part to its DNA cross-linking effects. DBE cross-links glutathione (GSH) to DNA, notably to sites on 2'-deoxyadenosine and 2'-deoxyguanosine ( Cmarik , J. L. , et al. ( 1991 ) J. Biol. Chem. 267 , 6672 - 6679 ). Adduction at the N6 position of 2'-deoxyadenosine (dA) had not been detected, but this is a site for the linkage of O 6 -alkylguanine DNA alkyltransferase ( Chowdhury , G. , et al. ( 2013 ) Angew. Chem. Int. Ed. 52 , 12879 - 12882 ). We identified and quantified a new adduct, S-[2-(N 6 -deoxyadenosinyl)ethyl]GSH, in calf thymus DNA using LC-MS/MS. Replication studies were performed in duplex oligonucleotides containing this adduct with human DNA polymerases (hPols) η, ι, and κ, as well as with Sulfolobus solfataricus Dpo4, Escherichia coli polymerase I Klenow fragment, and bacteriophage T7 polymerase. hPols η and ι, Dpo4, and Klenow fragment were able to bypass the adduct with only slight impedance; hPol η and ι showed increased misincorporation opposite the adduct compared to that of unmodified 2'-deoxyadenosine. LC-MS/MS analysis of full-length primer extension products by hPol η confirmed the incorporation of dC opposite S-[2-(N 6 -deoxyadenosinyl)ethyl]GSH and also showed the production of a -1 frameshift. These results reveal the significance of N 6 -dA GSH-DBE adducts in blocking replication, as well as producing mutations, by human translesion synthesis DNA polymerases.

  19. Interface engineering in inorganic hybrid structures towards improved photocatalysis (Conference Presentation)

    Science.gov (United States)

    Xiong, Yujie

    2016-10-01

    Designing new photocatalytic materials for improving photoconversion efficiency is a promising route to alleviate the steadily worsening environmental issues and energy crisis. Despite the invention of a large number of catalytic materials with well-defined structures, their overall efficiency in photocatalysis is still quite limited as the three key steps - light harvesting, charge generation and separation, and charge transfer to surface for redox reactions - have not been substantially improved. To improve each step in the complex process, there is a major trend to develop materials based on inorganic hybrid structures. In this case, interface engineering holds the promise for boosting the overall efficiency, given the key roles of interface structures in charge and energy transfer. In this talk, I will demonstrate several different approaches to designing inorganic hybrid structures with improved photocatalytic performance via interface engineering. The typical demonstrations include semiconductor-plasmonics systems for broad-spectrum light harvesting, metal-semiconductor interfaces for improved charge separation, semiconductor-MOF (metal-organic framework) configurations for activated surface reactions. It is anticipated that this series of works open a new window to rationally designing inorganic hybrid materials for photo-induced applications. References: (1) Bai, S.; Yang, L.; Wang, C.; Lin, Y.; Lu, J.; Jiang, J. and Xiong, Y.*, Angew. Chem. Int. Ed. 54, 14810-14814 (2015). (2) Bai, S.; Jiang, J.; Zhang, Q. and Xiong, Y.*, Chem. Soc. Rev. 44, 2893-2939 (2015). (3) Bai, S.; Li, X.; Kong, Q.; Long, R.; Wang, C.; Jiang, J. and Xiong, Y.*, Adv. Mater. 27, 3444-3452 (2015). (4) Bai, S.; Ge, J.; Wang, L.; Gong, M.; Deng, M.; Kong, Q.; Song, L.; Jiang, J.;* Zhang, Q.;* Luo, Y.; Xie, Y. and Xiong, Y.*, Adv. Mater. 26, 5689-5695 (2014). (5) Li, R.; Hu, J.; Deng, M.; Wang, H.; Wang, X.; Hu, Y.; Jiang, H. L.; Jiang, J.;* Zhang, Q.;* Xie, Y. and Xiong, Y.*, Adv. Mater

  20. In situ voltammetric de-alloying of fuel cell catalyst electrode layer: A combined scanning electron microscope/electron probe micro-analysis study

    Science.gov (United States)

    Srivastava, Ratndeep; Mani, Prasanna; Strasser, Peter

    In situ voltammetric de-alloying, i.e. partial selective dissolution of less noble alloy components, is a recently proposed, effective strategy to prepare active electrocatalysts for the oxygen reduction reaction (ORR) [S. Koh, P. Strasser, J. Am. Chem. Soc. 129 (2007) 12624-12625; R. Srivastava, P. Mani, N. Hahn, P. Strasser, Angew. Chem. Int. Ed. 46 (2007) 8988-8991]. However, in situ de-alloying of bimetallics inside electrode layers of membrane-electrode-assemblies (MEAs) seems to defy the requirement of keeping the membrane free of cationic contaminants; yet, when followed by ion exchange, de-alloyed cathodes result in previously unachieved single cell activities of polymer electrolyte membrane fuel cell cathode layers of up to 0.4 A mg Pt -1 at 900 mV cell voltage. The effects of voltammetric Cu de-alloying on the MEA have never been studied before. In the present study, we therefore address this issue and report detailed scanning electron microscope (SEM) imaging of the morphology and electron probe micro-analysis (EPMA) mapping of a MEA at various stages of the de-alloying and ion-exchange process. We investigate the significant loss of Cu from the cathode particle catalyst after de-alloying, demonstrate how the membrane can be cleaned from Cu-ion contamination using ion exchange with protons from liquid inorganic acids, and show that Cu ion exchange does ultimately not affect the activated catalyst particles inside the cathode layer. We correlate the microscopic study of the MEA with its cyclic voltammetric response curves as well as the single cell polarization data.

  1. inst1_2d_int_Nx: MERRA 2D IAU Diagnostic, Vertical Integrals and Budget Terms, Time Average 1-hourly 0.667 x 0.5 degree V5.2.0 (MAI1NXINT) at GES DISC

    Data.gov (United States)

    National Aeronautics and Space Administration — The MAI1NXINT or inst1_2d_int_Nx data product is the MERRA Data Assimilation System 2-Dimensional vertical integral that is Instantaneous single-level at the native...

  2. Incorporation of new particle formation and early growth treatments into WRF/Chem: Model improvement, evaluation, and impacts of anthropogenic aerosols over East Asia

    Science.gov (United States)

    Cai, Changjie; Zhang, Xin; Wang, Kai; Zhang, Yang; Wang, Litao; Zhang, Qiang; Duan, Fengkui; He, Kebin; Yu, Shao-Cai

    2016-01-01

    New particle formation (NPF) provides an important source of aerosol particles and cloud condensation nuclei, which may result in enhanced cloud droplet number concentration (CDNC) and cloud shortwave albedo. In this work, several nucleation parameterizations and one particle early growth parameterization are implemented into the online-coupled Weather Research and Forecasting model coupled with chemistry (WRF/Chem) to improve the model's capability in simulating NPF and early growth of ultrafine particles over East Asia. The default 8-bin over the size range of 39 nm-10 μm used in the Model for Simulating Aerosol Interactions and Chemistry aerosol module is expanded to the 12-bin over 1 nm-10 μm to explicitly track the formation and evolution of new particles. Although model biases remain in simulating H2SO4, condensation sink, growth rate, and formation rate, the evaluation of July 2008 simulation identifies a combination of three nucleation parameterizations (i.e., COMB) that can best represent the atmospheric nucleation processes in terms of both surface nucleation events and the resulting vertical distribution of ultrafine particle concentrations. COMB consists of a power law of Wang et al. (2011) based on activation theory for urban areas in planetary boundary layer (PBL), a power law of Boy et al. (2008) based on activation theory for non-urban areas in PBL, and the ion-mediated nucleation parameterization of YU10 for above PBL. The application and evaluation of the improved model with 12-bin and the COMB nucleation parameterization in East Asia during January, April, July, and October in 2001 show that the model has an overall reasonably good skill in reproducing most observed meteorological variables and surface and column chemical concentrations. Relatively large biases in simulated precipitation and wind speeds are due to inaccurate surface roughness and limitations in model treatments of cloud formation and aerosol-cloud-precipitation interactions

  3. From Aeolis Palus to the Bagnold Dunes field: Overview of martian soil analyses performed by ChemCam in Gale Crater

    Science.gov (United States)

    Cousin, A.; Meslin, P. Y.; Dehouck, E.; David, G.; Rapin, W.; Schröder, S.; Forni, O.; Gasnault, O.; Williams, A. J.; Lasue, J.; Stein, N.; Ehlmann, B. L.; Payre, V.; Anderson, R. B.; Blaney, D. L.; Bridges, N. T.; Clark, B. C.; Frydenvang, J.; Gasda, P. J.; Johnson, J. R.; Lanza, N.; l'Haridon, J.; Mangold, N.; Maurice, S.; Newsom, H. E.; Ollila, A.; Pinet, P. C.; Sautter, V.; Thomas, N. H.; Wiens, R. C.

    2017-12-01

    In situ analysis of the chemical and mineralogical composition of the martian soil, and the determination of its volatile inventory, can provide important constraints on the bulk composition of the martian crust, on its igneous diversity, but also on the physical and chemical weathering processes that have altered its primary igneous constituents. Transport processes that have occurred over long geological time scales, however, make this analysis quite complex, as constituents from different unknown sources are mixed together, and may have been sorted according to grain size or density. A meteoritic contribution is also present. Disentangling the influence of each of these processes requires the use of different analytical techniques, at different spatial scales, and at different locations over the planet. We will present an overview of the soil analyses obtained over the past 5 years by the ChemCam instrument on board MSL/Curiosity. Their specificity lies in their small spatial scale ( 300 μm), close to the average grains' size. At this scale, chemical trends are observed, resulting from the mixing of different end-members with different grain sizes: coarse felsic grains of likely local origin, fine grains with a basaltic composition close to soil compositions observed at other landing sites, but distinct from local rocks, and a fine-grained, Si-poor, volatile-rich component probably associated with the XRD-amorphous component detected by the CheMin instrument. The thin ablation depth associated with each laser shot ( 1 μm) enables us to analyse the surface of the grains, which is characterized by a strong, but variable hydrogen signal. These analyses provide constraints on the composition of a possible alteration rind or coating present at their surface. An extensive, multi-instrument investigation of active dunes (barchan and linear dunes) has also been carried out, revealing slight chemical differences with surrounding soils, and a more homogeneous

  4. Impact of natural and anthropogenic aerosols on stratocumulus and precipitation in the Southeast Pacific: a regional modelling study using WRF-Chem

    Directory of Open Access Journals (Sweden)

    Q. Yang

    2012-09-01

    Full Text Available Cloud-system resolving simulations with the chemistry version of the Weather Research and Forecasting (WRF-Chem model are used to quantify the relative impacts of regional anthropogenic and oceanic emissions on changes in aerosol properties, cloud macro- and microphysics, and cloud radiative forcing over the Southeast Pacific (SEP during the VAMOS Ocean-Cloud-Atmosphere-Land Study Regional Experiment (VOCALS-REx (15 October–16 November 2008. Two distinct regions are identified. The near-coast polluted region is characterized by low surface precipitation rates, the strong suppression of non-sea-salt particle activation due to sea-salt particles, a predominant albedo effect in aerosol indirect effects, and limited impact of aerosols associated with anthropogenic emissions on clouds. Opposite sensitivities to natural marine and anthropogenic aerosol perturbations are seen in cloud properties (e.g., cloud optical depth and cloud-top and cloud-base heights, precipitation, and the top-of-atmosphere and surface shortwave fluxes over this region. The relatively clean remote region is characterized by large contributions of aerosols from non-regional sources (lateral boundaries and much stronger drizzle at the surface. Under a scenario of five-fold increase in regional anthropogenic emissions, this relatively clean region shows large cloud responses, for example, a 13% increase in cloud-top height and a 9% increase in albedo in response to a moderate increase (25% of the reference case in cloud condensation nuclei (CCN concentration. The reduction of precipitation due to this increase in anthropogenic aerosols more than doubles the aerosol lifetime in the clean marine boundary layer. Therefore, the aerosol impacts on precipitation are amplified by the positive feedback of precipitation on aerosol, which ultimately alters the cloud micro- and macro-physical properties, leading to strong aerosol-cloud-precipitation interactions. The high sensitivity is

  5. Anthropogenic and volcanic emission impacts on SO2 dynamics and acid rain profiles. Numerical study using WRF-Chem in a high-resolution modeling

    Science.gov (United States)

    Vela, A. V.; González, C. M.; Ynoue, R.; Rojas, N. Y.; Aristizábal, B. H.; Wahl, M.

    2017-12-01

    Eulerian 3-D chemistry transport models (CTM) have been widely used for the study of air quality in urban environments, becoming an essential tool for studying the impacts and dynamics of gases and aerosols on air quality. However, their use in Colombia is scarce, especially in medium-sized cities, which are experimenting a fast urban growth, increasing the risk associated with possible air pollution episodes. In the densely populated medium-sized Andean city of Manizales, Colombia - a city located on the western slopes of the central range of the Andes (urban population 368000; 2150 m.a.s.l), there is an influence of the active Nevado del Ruiz volcano, located 28 km to the southwest. This natural source emits daily gas and particle fluxes, which could influence the atmospheric chemistry of the city and neighboring towns. Hence, the zone presents a unique combination of anthropogenic and volcanic sulfur gas emissions, which affects SO2 dynamics in the urban area, influencing also in the formation of acid rain phenomenon in the city. Therefore, studies analyzing the relative contribution of anthropogenic and volcanic emission could contribute with a deep understanding about causes and dynamics of both acid rain phenomenon and ambient SO2 levels in Manizales. This work aimed to analyze the influence of anthropogenic (on-road vehicular and industrial point-sources) and volcanic sulfur emissions in SO2 atmospheric chemistry dynamics, evaluating its possible effects on acid rain profiles. Ambient SO2 levels and day-night rain samples were measured and used to analyze results obtained from the application of the fully-coupled on-line WRF-Chem model. Two high-resolution simulations were performed during two dry and wet one-week periods in 2015. Analysis of SO2 dispersion patterns and comparison with SO2 observations in the urban area were performed for three different scenarios in which natural and anthropogenic emissions were simulated separately. Results suggest that

  6. Sensitivity of chemical transport model simulations to the duration of chemical and transport operators: a case study with GEOS-Chem v10-01

    Science.gov (United States)

    Philip, S.; Martin, R. V.; Keller, C. A.

    2015-11-01

    Chemical transport models involve considerable computational expense. Fine temporal resolution offers accuracy at the expense of computation time. Assessment is needed of the sensitivity of simulation accuracy to the duration of chemical and transport operators. We conduct a series of simulations with the GEOS-Chem chemical transport model at different temporal and spatial resolutions to examine the sensitivity of simulated atmospheric composition to temporal resolution. Subsequently, we compare the tracers simulated with operator durations from 10 to 60 min as typically used by global chemical transport models, and identify the timesteps that optimize both computational expense and simulation accuracy. We found that longer transport timesteps increase concentrations of emitted species such as nitrogen oxides and carbon monoxide since a more homogeneous distribution reduces loss through chemical reactions and dry deposition. The increased concentrations of ozone precursors increase ozone production at longer transport timesteps. Longer chemical timesteps decrease sulfate and ammonium but increase nitrate due to feedbacks with in-cloud sulfur dioxide oxidation and aerosol thermodynamics. The simulation duration decreases by an order of magnitude from fine (5 min) to coarse (60 min) temporal resolution. We assess the change in simulation accuracy with resolution by comparing the root mean square difference in ground-level concentrations of nitrogen oxides, ozone, carbon monoxide and secondary inorganic aerosols with a finer temporal or spatial resolution taken as truth. Simulation error for these species increases by more than a factor of 5 from the shortest (5 min) to longest (60 min) temporal resolution. Chemical timesteps twice that of the transport timestep offer more simulation accuracy per unit computation. However, simulation error from coarser spatial resolution generally exceeds that from longer timesteps; e.g. degrading from 2° × 2.5° to 4° × 5

  7. Sensitivity of chemistry-transport model simulations to the duration of chemical and transport operators: a case study with GEOS-Chem v10-01

    Science.gov (United States)

    Philip, Sajeev; Martin, Randall V.; Keller, Christoph A.

    2016-05-01

    Chemistry-transport models involve considerable computational expense. Fine temporal resolution offers accuracy at the expense of computation time. Assessment is needed of the sensitivity of simulation accuracy to the duration of chemical and transport operators. We conduct a series of simulations with the GEOS-Chem chemistry-transport model at different temporal and spatial resolutions to examine the sensitivity of simulated atmospheric composition to operator duration. Subsequently, we compare the species simulated with operator durations from 10 to 60 min as typically used by global chemistry-transport models, and identify the operator durations that optimize both computational expense and simulation accuracy. We find that longer continuous transport operator duration increases concentrations of emitted species such as nitrogen oxides and carbon monoxide since a more homogeneous distribution reduces loss through chemical reactions and dry deposition. The increased concentrations of ozone precursors increase ozone production with longer transport operator duration. Longer chemical operator duration decreases sulfate and ammonium but increases nitrate due to feedbacks with in-cloud sulfur dioxide oxidation and aerosol thermodynamics. The simulation duration decreases by up to a factor of 5 from fine (5 min) to coarse (60 min) operator duration. We assess the change in simulation accuracy with resolution by comparing the root mean square difference in ground-level concentrations of nitrogen oxides, secondary inorganic aerosols, ozone and carbon monoxide with a finer temporal or spatial resolution taken as "truth". Relative simulation error for these species increases by more than a factor of 5 from the shortest (5 min) to longest (60 min) operator duration. Chemical operator duration twice that of the transport operator duration offers more simulation accuracy per unit computation. However, the relative simulation error from coarser spatial resolution generally

  8. Sea salt emission, transport and influence on size-segregated nitrate simulation: a case study in northwestern Europe by WRF-Chem

    Directory of Open Access Journals (Sweden)

    Y. Chen

    2016-09-01

    Full Text Available Sea salt aerosol (SSA is one of the major components of primary aerosols and has significant impact on the formation of secondary inorganic particles mass on a global scale. In this study, the fully online coupled WRF-Chem model was utilized to evaluate the SSA emission scheme and its influence on the nitrate simulation in a case study in Europe during 10–20 September 2013. Meteorological conditions near the surface, wind pattern and thermal stratification structure were well reproduced by the model. Nonetheless, the coarse-mode (PM1 − 10 particle mass concentration was substantially overestimated due to the overestimation of SSA and nitrate. Compared to filter measurements at four EMEP stations (coastal stations: Bilthoven, Kollumerwaard and Vredepeel; inland station: Melpitz, the model overestimated SSA concentrations by a factor of 8–20. We found that this overestimation was mainly caused by overestimated SSA emissions over the North Sea during 16–20 September. Over the coastal regions, SSA was injected into the continental free troposphere through an “aloft bridge” (about 500 to 1000 m above the ground, a result of the different thermodynamic properties and planetary boundary layer (PBL structure between continental and marine regions. The injected SSA was further transported inland and mixed downward to the surface through downdraft and PBL turbulence. This process extended the influence of SSA to a larger downwind region, leading, for example, to an overestimation of SSA at Melpitz, Germany, by a factor of  ∼  20. As a result, the nitrate partitioning fraction (ratio between particulate nitrate and the summation of particulate nitrate and gas-phase nitric acid increased by about 20 % for the coarse-mode nitrate due to the overestimation of SSA at Melpitz. However, no significant difference in the partitioning fraction for the fine-mode nitrate was found. About 140 % overestimation of the coarse

  9. Analysis of CO in the tropical troposphere using Aura satellite data and the GEOS-Chem model: insights into transport characteristics of the GEOS meteorological products

    Directory of Open Access Journals (Sweden)

    Junhua Liu

    2010-12-01

    Full Text Available We use the GEOS-Chem chemistry-transport model (CTM to interpret the spatial and temporal variations of tropical tropospheric CO observed by the Microwave Limb Sounder (MLS and the Tropospheric Emission Spectrometer (TES. In so doing, we diagnose and evaluate transport in the GEOS-4 and GEOS-5 assimilated meteorological fields that drive the model, with a particular focus on vertical mixing at the end of the dry season when convection moves over the source regions. The results indicate that over South America, deep convection in both GEOS-4 and GEOS-5 decays at too low an altitude early in the wet season, and the source of CO from isoprene in the model (MEGAN v2.1 is too large, causing a lag in the model's seasonal maximum of CO compared to MLS CO in the upper troposphere (UT. TES and MLS data reveal problems with excessive transport of CO to the eastern equatorial Pacific and lofting in the ITCZ in August and September, particularly in GEOS-4. Over southern Africa, GEOS-4 and GEOS-5 simulations match the phase of the observed CO variation from the lower troposphere (LT to the UT fairly well, although the magnitude of the seasonal maximum is underestimated considerably due to low emissions in the model. A sensitivity run with increased emissions leads to improved agreement with observed CO in the LT and middle troposphere (MT, but the amplitude of the seasonal variation is too high in the UT in GEOS-4. Difficulty in matching CO in the LT and UT implies there may be overly vigorous vertical mixing in GEOS-4 early in the wet season. Both simulations and observations show a time lag between the peak in fire emissions (July and August and in CO (September and October. We argue that it is caused by the prevailing subsidence in the LT until convection moves south in September, as well as the low sensitivity of TES data in the LT over the African Plateau. The MLS data suggest that too much CO has been transported from fires in northern Africa to the UT

  10. Simulating the meteorology and PM10concentrations in Arizona dust storms with the Weather Research and Forecasting model with Chemistry (Wrf-Chem).

    Science.gov (United States)

    Hyde, Peter; Mahalov, Alex; Li, Jialun

    2017-07-24

    Nine dust storms in south-central Arizona, USA were simulated with the Weather Research and Forecasting with Chemistry model (WRF-Chem) at 2-km resolution. The windblown dust emission algorithm was the Air Force Weather Agency model. In comparison with ground-based PM 10 observations, the model unevenly reproduces the dust storm events. The model adequately estimates the location and timing of the events, but it is unable to precisely replicate the magnitude and timing of the elevated hourly concentrations of particles 10 microns and smaller ([PM 10 ]).Furthermore, the model under-estimated [PM 10 ] in highly agricultural Pinal County because it under-estimated surface wind speeds and because the model's erodible fractions of the land surface data were too coarse to effectively resolve the active and abandoned agricultural lands. In contrast, the model over-estimated [PM 10 ] in western Arizona along the Colorado River because it generated daytime sea breezes (from the nearby Gulf of California) whose surface-layer speeds were too strong. In Phoenix the model's performance depended on the event, with both under- and over-estimations partly due to incorrect representation of urban features. Sensitivity tests indicate that [PM 10 ] highly rely on meteorological forcing. Increasing the fraction of erodible surfaces in the Pinal County agricultural areas improved the simulation of [PM 10 ] in that region. Both 24-hr and 1-hr measured [PM 10 ] were, for the most part, and especially in Pinal County, extremely elevated, with the former exceeding the health standard by as much as tenfold and the latter exceeding health-based guidelines by as much as seventy-fold. Monsoonal thunderstorms not only produce elevated [PM 10 ], but also cause flash floods and disrupt water resource deliveries. Given the severity and frequency of these dust storms, and conceding that the modeling system applied in this work did not produce the desired agreement between simulations and

  11. The treatment of wastewater containing pharmaceuticals in microcosm constructed wetlands: the occurrence of integrons (int1-2) and associated resistance genes (sul1-3, qacEΔ1).

    Science.gov (United States)

    Nowrotek, Monika; Kotlarska, Ewa; Łuczkiewicz, Aneta; Felis, Ewa; Sochacki, Adam; Miksch, Korneliusz

    2017-06-01

    The aim of this study was to analyze the occurrence of sulfonamide resistance genes (sul1-3) and other genetic elements as antiseptic resistance gene (qacEΔ1) and class 1 and class 2 integrons (int1-2) in the upper layer of substrate and in the effluent of microcosm constructed wetlands (CWs) treating artificial wastewater containing diclofenac and sulfamethoxazole (SMX), which is a sulfonamide antibiotic. The bacteria in the substrate and in the effluents were equipped with the sul1-2, int1, and qacEΔ1 resistance determinants, which were introduced into the CW system during inoculation with activated sludge and with the soil attached to the rhizosphere of potted seedlings of Phalaris arundinacea 'Picta' roots (int1). By comparing the occurrence of the resistance determinants in the upper substrate layer and the effluent, it can be stated that they neither were lost nor emerged along the flow path. The implications of the presence of antibiotic resistance genes in the effluent may entail a risk of antibiotic resistance being spread in the receiving environment. Additionally, transformation products of SMX were determined. According to the obtained results, four (potential) SMX transformation products were identified. Two major metabolites of SMX, 2,3,5-trihydroxy-SMX and 3,5-dihydroxy-SMX, indicated that SMX may be partly oxidized during the treatment. The remaining two SMX transformation products (hydroxy-glutathionyl-SMX and glutathionyl-SMX) are conjugates with glutathione, which suggests the ability of CW bacterial community to degrade SMX and resist antimicrobial stress.

  12. Etude Théorique et Numérique d’une Méthode de Point Intérieur pour la Résolution du Problème d’Inégalités Variationnelles

    Directory of Open Access Journals (Sweden)

    H GRAR

    2007-12-01

    Full Text Available Dans ce travail, nous présentons une nouvelle alternative de type point intérieur pour résoudre le problème d’inégalités variationnelles noté (VIP. Ce dernier connu par son importance grandissante aussi bien sur le plan théorique que pratique, est malheureusement traité par des méthodes non pratiques (hypothèses trop restrictives, calcul pénalisant des projections. L’idée de progresser à l’intérieur du domaine des contraintes est à fait attrayante, car une fois mise au point elle élimine tous les handicapes algorithmiques ou presque. Cette idée est aussi motivée par le succès remarquable des techniques de point intérieur au niveau de la programmation mathématique en général. Nous avons pu mettre en oeuvre plusieurs versions de l’algorithme issues d’une étude théorique approfondie dûe à Censor et al. [1998] et comprenant nos propres aménagements. Au cours de l’implémentation numérique, on a fait intervenir des problèmes mathématiques très importants. Les résultats obtenus sont très encourageants. Ils sont présentés dans un cadre comparatif signifiant.

  13. Périmètres irrigués gérés par les agriculteurs: quelle intégration des dynamiques territoriales? Le cas du Moyen Sebou

    Directory of Open Access Journals (Sweden)

    Zakaria Kadiri

    2014-11-01

    Full Text Available Au Maroc, la gestion par les agriculteurs de périmètres irrigués impliquant des équipements hydrauliques conséquents, a souvent été considérée comme aboutissant à des résultats mitigés. Nous proposons de tirer des enseignements de l’expérience du projet Moyen Sebou. Ce projet a été présenté comme une « vitrine » de la gestion participative en irrigation, aboutissant à un fonctionnement du périmètre très différencié d’une zone à l’autre. Au-delà du service d’eau et de la mise en valeur, ce périmètre irrigué a constitué de nouveaux espaces, que les agriculteurs se sont appropriés et qui se sont intégrés aux dynamiques territoriales. Ils ont permis aux agriculteurs de prendre un rôle central dans les relations entre acteurs pour le développement agricole et pour la gestion des territoires. Ces nouveaux rôles ainsi que l’émergence de jeunes leaders ont, à leur tour, joué un rôle important dans la capacité des agriculteurs à gérer une partie du périmètre irrigué. Cependant, les projets d’aménagement en cours, y compris celui de la 2ème tranche d’irrigation au Moyen Sebou, n’intègrent que partiellement ces évolutions des capacités des agriculteurs et cette intégration des périmètres dans les territoires ruraux.

  14. Traitement des conditions aux limites intérieures et extérieures pour la simulation numérique unidimensionnelle de l'écoulement de l'eau dans les canaux à surface libre

    Science.gov (United States)

    Abdallah, M.; Vazquez, J.; Mose, R.; Zoaeter, M.

    2005-05-01

    Dans ce papier, on décrit le traitement des conditions aux limites intérieures et extérieures couplé avec la méthode explicite aux différences finies de Roe pour le développement d'une modélisation unidimensionnelle qui sert à résoudre les équations de Saint-Venant décrivant l'écoulement de l'eau à surface libre. Les deux méthodes les plus utilisées pour trouver la solution aux nœuds intérieurs et extérieurs définissant les conditions aux limites intérieures et extérieures d'un schéma numérique sont décrites et comparées dans deux exemples: Le premier traite le problème du ressaut hydraulique et le second décrit l'écoulement de l'eau au dessus des seuils. Deux types de discrétisation du terme source, pointwise et upwind, sont considérés et comparés aussi. Les résultats obtenus et comparés avec la solution analytique dans le cas du ressaut, et avec les résultats numériques déjà publiés dans le cas des seuils, montrent l'avantage de la méthode des caractéristiques sur la méthode de l'extrapolation pour les conditions aux limites, et la discrétisation upwind du terme source sur la discrétisation pointwise.

  15. L'intégration de l'olympisme à l'école : contribution du Programme d'Education aux Valeurs Olympiques – PEVO à la construction d'un monde moderne

    Directory of Open Access Journals (Sweden)

    Bipona Emmanuel Bienvenu

    2016-01-01

    Il est question d'intégrer la formation et l'éducation des jeunes à travers la pratique sportive dans la construction des générations olympiques. Dans le cadre de la transmission inter générationnelle des valeurs positives Toutes les stratégies organisationnelles et de diffusion doivent être conçues pour captiver l'attention des jeunes à travers des symboles visibles et des supports édifiants pour leur vie quotidienne.

  16. Étude du comportement des PME/PMI suisses en matière d’adoption de système de gestion intégré : entre méconnaissance et satisfaction: Cahier de recherche

    OpenAIRE

    Equey Balzli, Catherine

    2007-01-01

    Dans un environnement de mondialisation, de nombreux auteurs affirment que les outils de gestion intégrés (ERP) sont indispensables aux PME/PMI. Quelle est la situation des PME/PMI en Suisse en matière d’adoption d’ERP et comment se comportent-elles? Quel est le profil de la PME/PMI suisse qui utilise un ERP ? Notre recherche est basée sur une approche empirique. L’analyse statistique des réponses de près de sept cents PME/PMI des secteurs secondaire et tertiaire de toute la Suisse dévoile de...

  17. Formation et transformation de défauts ponctuels par insolation UV dans les diélectriques à base de silice: application à l'intégration de composants optiques sur fibre

    Science.gov (United States)

    Boukenter, A.; Goutaland, F.; Kuswanto, H.; Marin, E.; Meunier, J. P.; Ouerdane, Y.

    2003-06-01

    La présence dans les verres germanosilicates de défauts ponctuels résultants de défauts de liaisons interatomiques ou de stœchiométrie peut être à l'origine d'une modification photoinduite sous insolation UV de leur indice de réfraction. Cette modification est mise à profit pour induire une modulation périodique ou variable de l'indice permettant la réalisation de composants optiques intégrés sur fibre: filtres, miroirs, compensateurs de dispersion chromatique, étireur-compresseur d'impulsion optique.. .

  18. Compression et inférence des opérateurs intégrauxApplications à la restauration d'images dégradées par des flous variables

    OpenAIRE

    Escande, Paul

    2016-01-01

    The restoration of images degraded by spatially varying blurs is a problem of increasing importance. It is encountered in many applications such as astronomy, computer vision and fluorescence microscopy where images can be of size $1000 \\times 1000 \\times 1000$ pixels. Variable blurs can be modelled by linear integral operators $H$ that map a sharp image $u$ to its blurred version $Hu$ defined by\\[ Hu(x) = \\int_{\\Omega} K(x,y) u(y) dy, \\quad \\forall x \\in \\Omega = [0,1]^d\\]where $K : \\Omega \\...

  19. L’enracinement social des inégalités numériques : la difficile intégration  des femmes italiennes à la société de l’information1

    OpenAIRE

    Casula, Clementina

    2011-01-01

    En Italie, la diffusion relativement tardive des technologies de l’information et des communications (TIC) dans la société s’est accompagnée de disparités significatives entre les hommes et les femmes quant à l’accès et à l’utilisation de l’ordinateur et d’Internet. Quels sont les principaux facteurs qui font obstacle à une plus grande participation des Italiennes à la société de l’information (SI) ? L’article considère cette question en intégrant l’analyse des statistiques nationales avec le...

  20. Reciclar e colar: os papéis do compositor e do intérprete na criação colaborativa Recycling and collaging: the roles of composer and performer inside a collaborative creation process

    Directory of Open Access Journals (Sweden)

    Daniel Serale

    2012-06-01

    Full Text Available Este artigo analisa a interconexão entre compositor e intérprete no processo de criação colaborativa. Neste processo, exemplificado através da obra Recycling Collaging Sampling de Edson Zampronha, a interação de ambos papeis resulta em um trabalho cuja pertencência e autoria são igualmente compartilhados.This article analyzes the interconnection between composer and performer inside a collaborative creation process. In this process, exemplified through the Edson Zampronha's work Recycling Collaging Sampling, the interaction between both roles results in a work which sense of belonging and authorship are equally shared.