WorldWideScience

Sample records for chemistry design recommendations

  1. Recommendations of the American Chemical Society Chemistry Education Task Force.

    Science.gov (United States)

    Yankwich, Peter E.; And Others

    1984-01-01

    Presents selected recommendations from the American Chemical Society Chemistry Education Task Force's list of 39 principal and 52 supplementary recommendations. Those listed focus on all levels of education, elementary school science, high school chemistry and science, two-year college chemistry, college/university chemistry and science, chemistry…

  2. Design Review Improvement Recommendations

    Science.gov (United States)

    2015-06-18

    address the Software Development Review Process given the uniqueness of the CMMI Process. The Software Development Process is extensively covered in...reality places increased burdens upon the reviewers to speed things up, a direct contrast to what they should be doing which is methodically ...interfaces between prime and subcontractors 15 • Analytical methods used for predicted margins During the design review the above data / information

  3. Design Review Improvement Recommendations

    Science.gov (United States)

    2015-06-18

    represented by Mission Class C and D, may bypass some of the checks and balances that are contained in this document, and should review the guidelines for...guidance and as an evaluation scorecard . Each checklist item is color-rated by a reviewer, with the color indicating the level of perceived risk. For...design reviews. Programs and independent reviews are always trying to strike a balance between time spent on the review and the quality of the review

  4. Recommended ACS Syllabus for Introductory Courses in Polymer Chemistry.

    Science.gov (United States)

    Seymour, Raymond B.

    1982-01-01

    Provides syllabus for courses in introductory polymer chemistry (including major topics and recommended time allotments) and currently available textbooks and audio courses which may be used with the syllabus. Syllabus topics are congruent with those used in American Chemical Society (ACS) standardized examination in polymer chemistry. (Author/JN)

  5. Recommendation in Motion: Intelligent Hypertouch Garment Design

    Directory of Open Access Journals (Sweden)

    Shuang Liang

    2013-01-01

    Full Text Available Intelligent CAD garment design becomes more and more popular by attracting the attentions from both manufacturers and professional stylists. The existing garment CAD systems and clothing simulation software fail to provide user-friendly interfaces as well as dynamic recommendation during the garment creation process. In this paper, we propose an intelligent hypertouch garment design system, which dynamically predicts the possible solutions along with the intelligent design procedure. User behavioral information and dynamic shape matching are used to learn and predict the desired garment patterns. We also propose a new hypertouch concept of gesture-based interaction for our system. We evaluate our system with a prototype platform. The results show that our system is effective, robust, and easy to use for quick garment design.

  6. Recommendations for Content from the American Chemical Society for the Subject of Chemistry.

    Science.gov (United States)

    Palladino, George; Tinnesand, Michael

    This document concerns recommendations for the chemistry content needed for preservice science teachers as determined by the American Chemical Society (ACS). Topics include: (1) process description; (2) relationship to National Science Education Standards; (3) recommendations for content; and (4) contributors to the project. (KHR)

  7. Designer drugs: a medicinal chemistry perspective.

    Science.gov (United States)

    Carroll, F Ivy; Lewin, Anita H; Mascarella, S Wayne; Seltzman, Herbert H; Reddy, P Anantha

    2012-02-01

    There are numerous medicinal chemistry reports in the literature describing the pharmacological properties of thousands of narcotics, stimulants, hallucinogens, sedative-hypnotic drugs, cannabinoids, and other psychoactive substances as well as synthetic methods for their preparations. This information, while essential for the advancement of science, has been used by clandestine chemists to manufacture and market an endless variety of analogs of so-called designer drugs. In this review, we describe how clandestine chemists used the principles of medicinal chemistry to design molecules, referred to as designer drugs, that elicit the effects of opioids, amphetamine and analogs, cannabinoids, and phencyclidine analogs while circumventing the law.

  8. [Healing gardens: recommendations and criteria for design].

    Science.gov (United States)

    Rivasseau-Jonveaux, Thérèse; Pop, Alina; Fescharek, Reinhard; Chuzeville, Stanislas Bah; Jacob, Christel; Demarche, Laëtitia; Soulon, Laure; Malerba, Gabriel

    2012-09-01

    The French Alzheimer plan anticipates new specialized structures for cognitive rehabilitation and psycho-behavioural therapy of Alzheimer's patients: the cognitive-behavioural units as follow-care units, the units of reinforced hospitalization inside the long term care units and the adapted activities units. this plan indicates the need to make healing gardens integral parts of these units. The benefits of green space in urban environments has been demonstrated with regards to physical, psychological and sociological effects and similarly studies in hospitals have revealed objective and measurable improvements of patients well being. Although green spaces and gardens are available in many French care units, they are rarely specifically adapted to the needs of Alzheimer's patients. For the garden "art, memory and life" a specific concept guided by a neuropsychological approach was developed, complemented by an artistic vision based on cultural invariants. It is already used in the frame of non-pharmacological therapies to improve symptoms such as deambulation, sleep disorders, apathy and aggressive behaviors. Based on the literature, and our experience and research, recommendations for the design of such gardens dedicated to Alzheimer's patients can be proposed. Beyond taking into account obvious aspects relating to security, allowing for free access, a careful design of walk-ways and a conscious choice of plants is needed. A systematic analysis of the existing green spaces or garden must be conducted in order to pinpoint the weakness of the space and identify the potential for developing it into a real healing garden. Evaluation of adapted questionnaires for users and professionals allow to establish a list of requirements combining both user requests and therapeutic needs as basis for the design of the garden as well as to evaluate during the course of the project, whether the needs of the various stakeholders have been met or if adjustments are necessary.

  9. ERGONOMIC DESIGN RECOMMENDATIONS BASED ON AN ACTUAL CHAINSAW DESIGN

    Directory of Open Access Journals (Sweden)

    J. Kaljun

    2012-01-01

    Full Text Available

    ENGLISH ABSTRACT: To develop high quality products, a designer has to consider various influential factors, one of which is ergonomics. And to fashion a specific product for the user, a designer needs expert knowledge of the user’s requirements. However, expert knowledge can also be accessed through an intelligent advisory system for ergonomic design support. The effectiveness of such an expert system depends mainly on the quality of the knowledge base and on the appropriateness of the system's inference engine. Data for the system’s knowledge base can be collected in different ways. One approach is to study relevant projects to collect appropriate ergonomic solutions; another is to recognise bottlenecks in ergonomic design. This paper presents a case study of the design of an actual chainsaw – with emphasis on ergonomic design solutions – that can be transformed into ergonomic design recommendations. At the end of the paper, an application of one of the derived recommendations within the knowledge base of the intelligent advisory system is presented.

    AFRIKAANSE OPSOMMING: By die ontwerp van gehaltegoedere moet aandag gegee word aan verskeie faktore soos die Ergonomie. Die produkontwerper moet deeglike kennis dra van die verbruikersbehoeftes. Daarbenewens moet hy liefs ook gebruik maak van ’n intelligente sisteem vir ontwerphulp. Die navorsing is toegespits op datasteun vir ’n kettingsaagontwerp en toon hoe die intelligente sisteem betekenisvolle ondersteuning verleen.

  10. Education in Environmental Chemistry: Setting the Agenda and Recommending Action. A Workshop Report Summary

    Science.gov (United States)

    Zoller, Uri

    2005-08-01

    Worldwide, the essence of the current reform in science education is a paradigm shift from algorithmic, lower-order cognitive skills (LOCS) teaching to higher-order cognitive skills (HOCS) learning. In the context of education in environmental chemistry (EEC), the ultimate goal is to educate students to be science technology environment society (STES)-literate, capable of evaluative thinking, decision making, problem solving and taking responsible action accordingly. Educators need to translate this goal into effective courses that can be implemented: this includes developing teaching strategies and assessment methodologies that are consonant with the goal of HOCS learning. An international workshop—"Environmental Chemistry Education in Europe: Setting the Agenda"—yielded two main recommendations for those undertaking educational reform in science education, particularly to promote meaningful EEC. The first recommendation concerns integration of environmental sciences into core chemistry courses as well as the development and implementation of HOCS-promoting teaching strategies and assessment methodologies in chemical education. The second emphasizes the development of students' HOCS for transfer, followed by performance assessment of HOCS. This requires changing the way environmental chemistry is typically taught, moving from a narrowly focused approach (applied analytical, ecotoxicological, or environmental engineering chemistry) to an interdisciplinary and multidisciplinary approach.

  11. 40 CFR 240.201-2 - Recommended procedures: Design.

    Science.gov (United States)

    2010-07-01

    ... carcasses, automobile bodies, dewatered sludges from water treatment plants, and industrial process wastes. ... 40 Protection of Environment 24 2010-07-01 2010-07-01 false Recommended procedures: Design. 240... § 240.201-2 Recommended procedures: Design. (a) Provision for storing, handling, and removing...

  12. Design of a Dynamic Undergraduate Green Chemistry Course

    Science.gov (United States)

    Kennedy, Sarah A.

    2016-01-01

    The green chemistry course taught at Westminster College (PA) incorporates nontraditional teaching techniques and texts to educate future chemists about the importance of using green chemistry principles. The course is designed to introduce green chemistry concepts and demonstrate their inherent necessity by discussing historical missteps by the…

  13. Recommended design correlations for S-65 beryllium

    Energy Technology Data Exchange (ETDEWEB)

    Billone, M.C. [Argonne National Lab., IL (United States)

    1995-09-01

    The properties of tritium and helium behavior in irradiated beryllium are reviewed, along with the thermal-mechanical properties needed for ITER design analysis. Correlations are developed to describe the performance of beryllium in a fusion reactor environment. While this paper focuses on the use of beryllium as a plasma-facing component (PFC) material, the correlations presented here can also be used to describe the performance of beryllium as a neutron multiplier for a tritium breeding blanket. The performance properties for beryllium are subdivided into two categories: properties which do not change with irradiation damage to the bulk of the material; and properties which are degraded by neutron irradiation. The irradiation-independent properties described within are: thermal conductivity, specific heat capacity, thermal expansion, and elastic constants. Irradiation-dependent properties include: yield strength, ultimate tensile strength, plastic tangent modulus, uniform and total tensile elongation, thermal and irradiation-induced creep strength, He-induced swelling and tritium retention/release. The approach taken in developing properties correlations is to describe the behavior of dense, pressed S-65 beryllium -- the material chosen for ITER PFC application -- as a function of temperature. As there are essentially no data on the performance of porous and/or irradiated S-65 beryllium, the degradation of properties with as-fabricated porosity and irradiation are determined from the broad data base on S-200F, as well as other types and grades, and applied to S-65 beryllium by scaling factors. The resulting correlations can be used for Be produced by vacuum hot pressing (VHP) and cold-pressing (CP)/sintering(S)/hot-isostatic-pressing (HIP). The performance of plasma-sprayed beryllium is discussed but not quantified.

  14. Experimental design in analytical chemistry--part II: applications.

    Science.gov (United States)

    Ebrahimi-Najafabadi, Heshmatollah; Leardi, Riccardo; Jalali-Heravi, Mehdi

    2014-01-01

    This paper reviews the applications of experimental design to optimize some analytical chemistry techniques such as extraction, chromatography separation, capillary electrophoresis, spectroscopy, and electroanalytical methods.

  15. Green Goggles: Designing and Teaching a General Chemistry Course to Nonmajors Using a Green Chemistry Approach

    Science.gov (United States)

    Prescott, Sarah

    2013-01-01

    A novel course using green chemistry as the context to teach general chemistry fundamentals was designed, implemented and is described here. The course design included an active learning approach, with major course graded components including a weekly blog entry, exams, and a semester project that was disseminated by wiki and a public symposium.…

  16. Technology, recommendation and design: on being a 'paternalistic' philosopher.

    Science.gov (United States)

    Wong, Pak-Hang

    2013-03-01

    Philosophers have talked to each other about moral issues concerning technology, but few of them have talked about issues of technology and the good life, and even fewer have talked about technology and the good life with the public in the form of recommendation. In effect, recommendations for various technologies are often left to technologists and gurus. Given the potential benefits of informing the public on their impacts on the good life, however, this is a curious state of affairs. In the present paper, I will examine why philosophers are seemingly reluctant to offer recommendations to the public. While there are many reasons for philosophers to refrain from offering recommendations, I shall focus on a specific normative reason. More specifically, it appears that, according to a particular definition, offering recommendations can be viewed as paternalistic, and therefore is prima facie wrong to do so. I will provide an argument to show that the worry about paternalism is unfounded, because a form of paternalism engendered by technology is inevitable. Given the inevitability of paternalism, I note that philosophers should accept the duty to offer recommendations to the public. I will then briefly turn to design ethics, which has reconceptualised the role of philosophers and, in my mind, fitted well with the inevitability of paternalism. Finally, I shall argue that design ethics has to be supplemented by the practice of recommendation if it is to sustain its objective.

  17. Learning Aids in Chemistry: Design and Development

    Directory of Open Access Journals (Sweden)

    TienTien Lee

    2012-09-01

    Full Text Available Electrochemistry is found to be a difficult topic to learn due to its abstract concepts that involve the macroscopic, microscopic and symbolic representation levels. Research showed that animation and simulation using Information and Communication Technology (ICT can help students to visualize and hence enhance students’ understanding in learning abstract chemistry topics. As a result, Interactive Multimedia Module with Pedagogical Agent (IMMPA named EC Lab was developed in order to assist students in the learning of the Electrochemistry topic. KemGerly Model (combination of Kemp Model, Gerlach and Ely Model were combined as instructional design models for the design of IMMPA EC Lab. Pedagogical Agents (PAs were added in IMMPA EC Lab to facilitate learning in computer-mediated learning environments. The information delivery and the flow of content follow the Needham phases in constructivism theory. It is hoped that the IMMPA EC Lab would be able to assist students in the learning of Electrochemistry in terms of concept understanding and motivation level.

  18. Recommendation of federal protected area designation for Sable Island

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2010-04-15

    A report by the Canada - Nova Scotia Sable Island Task Group (TG) and its partners recommends the appropriate federal protected area designation for Sable Island as being either that of a national wildlife area or of a national park, and includes objectives and a synopsis of the analyses of the designation options. It was found that both protected area designations are feasible and would ensure equivalent and comprehensive conservation of the ecology and wildlife on the Island, including the horses, but the TG's preferred recommendation is the designation of Sable Island as a National Park under the Canada National Parks Act. The next steps include consultations and a review of the issues identified during these consultations to facilitate the designation.

  19. Recommendations on the use and design of risk matrices

    DEFF Research Database (Denmark)

    Duijm, Nijs Jan

    2015-01-01

    Risk matrices are widely used in risk management. They are a regular feature in various risk management standards and guidelines and are also used as formal corporate risk acceptance criteria. It is only recently, however, that scientific publications have appeared that discuss the weaknesses...... of the risk matrix. The objective of this paper is to explore these weaknesses, and provide recommendations for the use and design of risk matrices. The paper reviews the few relevant publications and adds some observations of its own in order to emphasize existing recommendations and add some suggestions...

  20. Recommendations

    Science.gov (United States)

    Brazelton, G. Blue; Renn, Kristen A.; Stewart, Dafina-Lazarus

    2015-01-01

    In this chapter, the editors provide a summary of the information shared in this sourcebook about the success of students who have minoritized identities of sexuality or gender and offer recommendations for policy, practice, and further research.

  1. Facile design of biomaterials by 'click' chemistry

    DEFF Research Database (Denmark)

    Hvilsted, Søren

    2012-01-01

    The advent of the so‐called ‘click chemistry’ a decade ago has significantly improved the chemical toolbox for producing novel biomaterials. This review focuses primarily on the application of Cu(I)‐catalysed azide–alkyne 1,3‐cycloadditon in the preparation of numerous, diverse biomaterials...... chemistry is elaborated. The present state of creating functional and biologically active surfaces by click chemistry is presented. Finally, conducting surfaces based on an azide‐functionalized polymer with prospective biological sensor potential are introduced. Copyright © 2012 Society of Chemical Industry...

  2. Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design

    CERN Document Server

    Weymuth, Thomas

    2014-01-01

    The rational design of molecules and materials is becoming more and more important. With the advent of powerful computer systems and sophisticated algorithms, quantum chemistry plays an important role in rational design. While traditional quantum chemical approaches predict the properties of a predefined molecular structure, the goal of inverse quantum chemistry is to find a structure featuring one or more desired properties. Herein, we review inverse quantum chemical approaches proposed so far and discuss their advantages as well as their weaknesses.

  3. Organic carbamates in drug design and medicinal chemistry.

    Science.gov (United States)

    Ghosh, Arun K; Brindisi, Margherita

    2015-04-09

    The carbamate group is a key structural motif in many approved drugs and prodrugs. There is an increasing use of carbamates in medicinal chemistry and many derivatives are specifically designed to make drug-target interactions through their carbamate moiety. In this Perspective, we present properties and stabilities of carbamates, reagents and chemical methodologies for the synthesis of carbamates, and recent applications of carbamates in drug design and medicinal chemistry.

  4. Design Guidelines for Digital Learning Material for Food Chemistry Education.

    Science.gov (United States)

    Diederen, Julia; Gruppen, Harry; Voragen, Alphons G. J.; Hartog, Rob; Mulder, Martin; Biemans, Harm

    This paper describes the first stage of a 4-year research project on the design, development and use of Web-based digital learning material for food chemistry education. The paper discusses design guidelines, based on principles that were selected from theories on learning and instruction, and illustrates in detail how these guidelines were used…

  5. Implementing a Student-Designed Green Chemistry Laboratory Project in Organic Chemistry

    Science.gov (United States)

    Graham, Kate J.; Jones, T. Nicholas; Schaller, Chris P.; McIntee, Edward J.

    2014-01-01

    A multiweek organic chemistry laboratory project is described that emphasizes sustainable practices in experimental design. An emphasis on student-driven development of the project is meant to mirror the independent nature of research. Students propose environmentally friendly modifications of several reactions. With instructor feedback, students…

  6. 77 FR 43131 - Designation of the Center for Innovation and Technology Cooperation (CITC), Pentane Chemistry...

    Science.gov (United States)

    2012-07-23

    ... Designation of the Center for Innovation and Technology Cooperation (CITC), Pentane Chemistry Industries (PCI... of the Center for Innovation and Technology Cooperation (CITC), Pentane Chemistry Industries (PCI... determined that the Center for Innovation and Technology Cooperation (CITC), Pentane Chemistry...

  7. 78 FR 13142 - Designation of the Center for Innovation and Technology Cooperation (CITC), Pentane Chemistry...

    Science.gov (United States)

    2013-02-26

    ... Designation of the Center for Innovation and Technology Cooperation (CITC), Pentane Chemistry Industries (PCI... of the Center for Innovation and Technology Cooperation (CITC), Pentane Chemistry Industries (PCI... determined that the Center for Innovation and Technology Cooperation (CITC), Pentane Chemistry...

  8. Physics and Its Interfaces with Medicinal Chemistry and Drug Design

    Science.gov (United States)

    Santos, Ricardo N.; Andricopulo, Adriano D.

    2013-08-01

    Medicinal chemistry is a multidisciplinary subject that integrates knowledge from a variety of fields of science, including, but not limited to, chemistry, biology, and physics. The area of drug design involves the cooperative work of scientists with a diverse range of backgrounds and technical skills, trying to tackle complex problems using an integration of approaches and methods. One important contribution to this field comes from physics through studies that attempt to identify and quantify the molecular interactions between small molecules (drugs) and biological targets (receptors), such as the forces that govern the interactions, the thermodynamics of the drug-receptor interactions, and so on. In this context, the interfaces of physics, medicinal chemistry, and drug design are of vital importance for the development of drugs that not only have the right chemistry but also the right intermolecular properties to interact at the macromolecular level, providing useful information about the principles and molecular mechanisms underlying the therapeutic action of drugs. This article highlights some of the most important connections between physics and medicinal chemistry in the design of new drugs.

  9. A General Chemistry Laboratory Course Designed for Student Discussion

    Science.gov (United States)

    Obenland, Carrie A.; Kincaid, Kristi; Hutchinson, John S.

    2014-01-01

    We report a study of the general chemistry laboratory course at one university over four years. We found that when taught as a traditional laboratory course, lab experiences do not encourage students to deepen their understanding of chemical concepts. Although the lab instructor emphasized that the lab experiences were designed to enhance…

  10. Editorial: in silico drug design and medicinal chemistry).

    Science.gov (United States)

    Singla, Rajeev K

    2015-01-01

    Medicinal chemistry is not limited to molecules, their structures and design but also highly cohesive to pharmacological activities. The potency of a molecule varies by its structure. Hence structural activity relationship is the sub-branch which deals with the estimation of ability of a molecule in depicting any pharmacological activity. In silico drug design is a novel technique which is employed in designing a molecule by using computer aided software’s and bringing a superior and potent molecule. In recent years, in silico drug design has been merged with medicinal chemistry especially by the techniques like ligand based strategy to isolate the required structures. By such strategic techniques, there are high chances of delivering high throughput screening which involves of screening large number of molecules in a very less time. Involvement of such techniques would be a boon for development of new drug entity as it can aid in development of newer, safe, effective and potent drug molecules. Hence, the present issue is aimed to emphasize the cohesion between in silico drug design and it significance in medicinal chemistry. The articles which would be published will mainly focus on the role of in silico drug design techniques in the development of molecules to target various disease and disorders. Molecules can from natural/ synthetic/semi synthetic origin. Articles will be a treasure box consisting of employment of computational methods for unprecedented molecules. The issue will be sure an endorsement for international readership and researchers.

  11. NASA Education Recommendation Report - Education Design Team 2011

    Science.gov (United States)

    Pengra, Trish; Stofan, James

    2011-01-01

    NASA people are passionate about their work. NASA's missions are exciting to learners of all ages. And since its creation in 1958, NASA's people have been passionate about sharing their inspiring discoveries, research and exploration with students and educators. In May 2010, NASA administration chartered an Education Design Team composed of 12 members chosen from the Office of Education, NASA's Mission Directorates and Centers for their depth of knowledge and education expertise, and directed them to evaluate the Agency's program in the context of current trends in education. By improving NASA's educational offerings, he was confident that the Agency can play a leading role in inspiring student interest in science, technology, engineering and mathematics (STEM) as few other organizations can. Through its unique workforce, facilities, research and innovations, NASA can expand its efforts to engage underserved and underrepresented communities in science and mathematics. Through the Agency's STEM education efforts and science and exploration missions, NASA can help the United States successfully compete, prosper and be secure in the 21st century global community. After several months of intense effort, including meeting with education experts; reviewing Administration policies, congressional direction and education research; and seeking input from those passionate about education at NASA, the Education Design Team made six recommendations to improve the impact of NASA's Education Program: (1) Focus the NASA Education Program to improve its impact on areas of greatest national need (2) Identify and strategically manage NASA Education partnerships (3) Participate in National and State STEM Education policy discussions (4) Establish a structure to allow the Office of Education, Centers and Mission Directorates to implement a strategically integrated portfolio (5) Expand the charter of the Education Coordinating Committee to enable deliberate Education Program design (6

  12. Click Chemistry in Peptide-Based Drug Design

    Directory of Open Access Journals (Sweden)

    Irwin Chaiken

    2013-08-01

    Full Text Available Click chemistry is an efficient and chemoselective synthetic method for coupling molecular fragments under mild reaction conditions. Since the advent in 2001 of methods to improve stereochemical conservation, the click chemistry approach has been broadly used to construct diverse chemotypes in both chemical and biological fields. In this review, we discuss the application of click chemistry in peptide-based drug design. We highlight how triazoles formed by click reactions have been used for mimicking peptide and disulfide bonds, building secondary structural components of peptides, linking functional groups together, and bioconjugation. The progress made in this field opens the way for synthetic approaches to convert peptides with promising functional leads into structure-minimized and more stable forms.

  13. Click chemistry in peptide-based drug design.

    Science.gov (United States)

    Li, Huiyuan; Aneja, Rachna; Chaiken, Irwin

    2013-08-16

    Click chemistry is an efficient and chemoselective synthetic method for coupling molecular fragments under mild reaction conditions. Since the advent in 2001 of methods to improve stereochemical conservation, the click chemistry approach has been broadly used to construct diverse chemotypes in both chemical and biological fields. In this review, we discuss the application of click chemistry in peptide-based drug design. We highlight how triazoles formed by click reactions have been used for mimicking peptide and disulfide bonds, building secondary structural components of peptides, linking functional groups together, and bioconjugation. The progress made in this field opens the way for synthetic approaches to convert peptides with promising functional leads into structure-minimized and more stable forms.

  14. [Computational chemistry in structure-based drug design].

    Science.gov (United States)

    Cao, Ran; Li, Wei; Sun, Han-Zi; Zhou, Yu; Huang, Niu

    2013-07-01

    Today, the understanding of the sequence and structure of biologically relevant targets is growing rapidly and researchers from many disciplines, physics and computational science in particular, are making significant contributions to modern biology and drug discovery. However, it remains challenging to rationally design small molecular ligands with desired biological characteristics based on the structural information of the drug targets, which demands more accurate calculation of ligand binding free-energy. With the rapid advances in computer power and extensive efforts in algorithm development, physics-based computational chemistry approaches have played more important roles in structure-based drug design. Here we reviewed the newly developed computational chemistry methods in structure-based drug design as well as the elegant applications, including binding-site druggability assessment, large scale virtual screening of chemical database, and lead compound optimization. Importantly, here we address the current bottlenecks and propose practical solutions.

  15. Technology, recommendation and design: on being a 'Paternalistic philosopher'

    NARCIS (Netherlands)

    Wong, P.H.

    2013-01-01

    Philosophers have talked to each other about moral issues concerning technology, but few of them have talked about issues of technology and the good life, and even fewer have talked about technology and the good life with the public in the form of recommendation. In effect, recommendations for vario

  16. Plutonium chemistry under conditions relevant for WIPP performance assessment. Review of experimental results and recommendations for future work

    Energy Technology Data Exchange (ETDEWEB)

    Oversby, Virginia M.

    2000-09-30

    behavior under WIPP conditions. This report identifies three issues that can be addressed as part of the five-year re-certification cycles mandated by the WIPP Land Withdrawal Act (U.S. Congress, 1996, *8.(f)(1)) and implemented in the EPA Final Rule (U.S. EPA, 1998a). First, the impact of organic ligands on the complexation of a system with multiple cations could be delineated by some simple experiments with Th (IV), citrate,EDTA, Ca2+ and one or more transition metals. An experiment with Pu (IV) could be designed to determine the lability of Pu oxidation states in the presence of organic ligands. Second, the issue of using analogs for Pu could be addressed with appropriate experiments using U and Pu at redox conditions in the range anticipated at the WIPP. Attention to the published experimental results of U and Pu could make a considerable contribution to this effort. Third, the issue of uncertainty in calculated actinide solubility can be resolved with experimental data for Pu (IV) compounds of appropriate compositions. The report also recommends starting by constructing a data base for U and Pu using the published, peer-reviewed OECD/NEA U and Pu data bases.

  17. Design of Chemistry Teacher Education Course on Nature of Science

    Science.gov (United States)

    Vesterinen, Veli-Matti; Aksela, Maija

    2013-09-01

    To enhance students' understanding of nature of science (NOS), teachers need adequate pedagogical content knowledge related to NOS. The educational design research study presented here describes the design and development of a pre-service chemistry teacher education course on NOS instruction. The study documents two iterative cycles of problem analysis, design, implementation, and evaluation. The main aims of the study were (1) to create an in-depth and detailed description of the process used in the development of the course and the design solutions produced, and (2) to evaluate how the design solutions affected participants' commitment to teach NOS. Based on the problem analysis based on challenges recognized from the previous research, three design solutions were produced: (1) definition of central dimensions of domain-specific NOS for chemistry education, (2) teaching cycle for explicit and structured opportunities for reflection and discussion, and (3) design assignments to translate NOS understanding into classroom practice. The major data-sources used in the evaluation of the design solutions were the four in-depth interviews conducted after the course. Based on the evaluation, the design solutions supported internalizing understanding of NOS and transforming the understanding to instruction. Supporting the implementation of new innovative teaching practices such as NOS instruction in pre-service teacher education is a challenge. However, the success of the participants in implementing NOS instruction demonstrates, that a pre-service teacher education course can be successful in producing early adopters of NOS instruction and thus might be one of the first steps in injecting NOS instruction into the curriculum.

  18. Recommended Practices for the Safe Design and Operation of Flywheels

    Energy Technology Data Exchange (ETDEWEB)

    Bender, Donald Arthur [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2015-12-01

    Flywheel energy storage systems are in use globally in increasing numbers . No codes pertaining specifically to flywheel energy storage exist. A number of industrial incidents have occurred. This protocol recommends a technical basis for safe flywheel de sign and operation for consideration by flywheel developers, users of flywheel systems and standards setting organizations.

  19. Medicinal organometallic chemistry: designing metal arene complexes as anticancer agents.

    Science.gov (United States)

    Peacock, Anna F A; Sadler, Peter J

    2008-11-13

    The field of medicinal inorganic chemistry is rapidly advancing. In particular organometallic complexes have much potential as therapeutic and diagnostic agents. The carbon-bound and other ligands allow the thermodynamic and kinetic reactivity of the metal ion to be controlled and also provide a scaffold for functionalization. The establishment of structure-activity relationships and elucidation of the speciation of complexes under conditions relevant to drug testing and formulation are crucial for the further development of promising medicinal applications of organometallic complexes. Specific examples involving the design of ruthenium and osmium arene complexes as anticancer agents are discussed.

  20. Design recommendations for long span composite slabs with deep profiled steel sheets

    NARCIS (Netherlands)

    Brekelmans, J.W.P.M.; Daniels, B.J.; Hove, B.W.E.M. van; Koukkari, H.; Stark, J.W.B.; Schuurman, R.G.

    1997-01-01

    As part of the ECSC research project `Steel intensive shallow floor construction', design recommendations for long span composite slabs with deep profiled steel deck have been drafted. These deep profiled steel sheets have depths of at least 200 mm. Test results and design recommendations are presen

  1. Lubricant Biodegradation Enhancers:Designed Chemistry and Engineered Technology

    Institute of Scientific and Technical Information of China (English)

    Chen Boshui; Gao Lingyue; Fang Jianhua; Zhang Nan; Wu Jiang; Wang Jiu

    2015-01-01

    In recent decades, a growing worldwide trend of developing the biodegradable lubricants has been prevailing to form a speciifc ifeld of green chemistry and green engineering. Enhancement of biodegradability of unreadily biodegradable petroleum-based lubricants has as such become an urgent must. For over a decade the authors have been focusing on the im-provement of biodegradability of unreadily biodegradable lubricants such as petroleum-based lubricating oils and greases. A new idea of lubricant biodegradation enhancer was put forward by the authors with the aim to stimulate the biodegradation of unreadily biodegradable lubricants by incorporating the enhancer into the lubricants in order to turn the lubricants into greener biodegradable ones and to help in situ bioremediation of lubricant-contaminated environment. This manuscript sum-marizes our recent efforts relating to the chemistry and technology of biodegradation enhancers for lubricants. Firstly, the chemistry of lubricant biodegradation enhancers was designed based on the principles of bioremediation for the treatment of hydrocarbon contaminated environment. Secondly, the ability of the designed biodegradation enhancers for increasing the biodegradability of unreadily biodegradable industrial lubricants was investigated through biodegradability evaluation tests, microbial population analysis, and biodegradation kinetics modeling. Finally, the impact of biodegradation enhancers on some crucial performance characteristics of lubricants such as lubricity and oxidation stability was tested via tribological evaluation and oxidation determinations. Our results have shown that the designed chemistry of nitrogenous and/or phos-phorous compounds such as lauroyl glutamine, oleoyl glycine, oleic diethanolamide phosphate and lauric diethanolamide borate was outstanding in boosting biodegradation of petroleum-based lubricants which was ascribed to increase the micro-bial population and decrease the oil-water interfacial

  2. 40 CFR 240.203-2 - Recommended procedures: Design.

    Science.gov (United States)

    2010-07-01

    ... considered in the design. (c) The facility should be designed to be compatible with the surrounding area, easy to maintain, and consistent with the land use of the area. (d) Employee convenience facilities and plant maintenance facilities should be provided. Adequate lighting should be provided throughout...

  3. Blade system design studies volume II : preliminary blade designs and recommended test matrix.

    Energy Technology Data Exchange (ETDEWEB)

    Griffin, Dayton A. (Global Energy Concepts, LLC, Kirkland, WA)

    2004-06-01

    As part of the U.S. Department of Energy's Wind Partnerships for Advanced Component Technologies (WindPACT) program, Global Energy Concepts, LLC is performing a Blade System Design Study (BSDS) concerning innovations in materials, processes and structural configurations for application to wind turbine blades in the multi-megawatt range. The BSDS Volume I project report addresses issues and constraints identified to scaling conventional blade designs to the megawatt size range, and evaluated candidate materials, manufacturing and design innovations for overcoming and improving large blade economics. The current report (Volume II), presents additional discussion of materials and manufacturing issues for large blades, including a summary of current trends in commercial blade manufacturing. Specifications are then developed to guide the preliminary design of MW-scale blades. Using preliminary design calculations for a 3.0 MW blade, parametric analyses are performed to quantify the potential benefits in stiffness and decreased gravity loading by replacement of a baseline fiberglass spar with carbon-fiberglass hybrid material. Complete preliminary designs are then presented for 3.0 MW and 5.0 MW blades that incorporate fiberglass-to-carbon transitions at mid-span. Based on analysis of these designs, technical issues are identified and discussed. Finally, recommendations are made for composites testing under Part I1 of the BSDS, and the initial planned test matrix for that program is presented.

  4. Recommendations for fatigue design of welded joints and components

    CERN Document Server

    Hobbacher, A F

    2016-01-01

    This book provides a basis for the design and analysis of welded components that are subjected to fluctuating forces, to avoid failure by fatigue. It is also a valuable resource for those on boards or commissions who are establishing fatigue design codes. For maximum benefit, readers should already have a working knowledge of the basics of fatigue and fracture mechanics. The purpose of designing a structure taking into consideration the limit state for fatigue damage is to ensure that the performance is satisfactory during the design life and that the survival probability is acceptable. The latter is achieved by the use of appropriate partial safety factors. This document has been prepared as the result of an initiative by Commissions XIII and XV of the International Institute of Welding (IIW).

  5. Designing Chemistry Practice Exams for Enhanced Benefits: An Instrument for Comparing Performance and Mental Effort Measures

    Science.gov (United States)

    Knaus, Karen J.; Murphy, Kristen L.; Holme, Thomas A.

    2009-01-01

    The design and use of a chemistry practice exam instrument that includes a measure for student mental effort is described in this paper. Use of such an instrument can beneficial to chemistry students and chemistry educators as well as chemical education researchers from both a content and cognitive science perspective. The method for calculating…

  6. Design Recommendations for Self-Paced Online Faculty Development Courses

    Science.gov (United States)

    Rizzuto, Melissa

    2017-01-01

    An increased need for self-paced, online professional development opportunities in higher education has emerged from a variety of factors including dispersed geographic locations of faculty, full teaching loads, and institutional evaluation requirements. This article is a report of the examination of the design and evaluation of a self-paced…

  7. Design of an electronic performance support system for food chemistry laboratory classes

    NARCIS (Netherlands)

    Kolk, van der J.

    2013-01-01

    The design oriented research described in this thesis aims at designing an realizing an electronic performance support system for food chemistry laboratory classes (labEPSS). Four design goals related to food chemistry laboratory classes were identified. Firstly, labEPSS should avoid extraneous cogn

  8. Crystal chemistry and structural design of iron-based superconductors

    Institute of Scientific and Technical Information of China (English)

    Jiang Hao; Sun Yun-Lei; Xu Zhu-An; Cao Guang-Han

    2013-01-01

    The second class of high-temperature superconductors (HTSCs),iron-based pnictides and chalcogenides,necessarily contain Fe2X2 (“X” refers to a pnictogen or a chalcogen element) layers,just like the first class of HTSCs which possess the essential CuO2 sheets.So far,dozens of iron-based HTSCs,classified into nine groups,have been discovered.In this article,the crystal-chemistry aspects of the known iron-based superconductors are reviewed and summarized by employing “hard and soft acids and bases (HSAB)” concept.Based on these understandings,we propose an alternative route to exploring new iron-based superconductors via rational structural design.

  9. Rational design of surface/interface chemistry for quantitative in vivo monitoring of brain chemistry.

    Science.gov (United States)

    Zhang, Meining; Yu, Ping; Mao, Lanqun

    2012-04-17

    To understand the molecular basis of brain functions, researchers would like to be able to quantitatively monitor the levels of neurochemicals in the extracellular fluid in vivo. However, the chemical and physiological complexity of the central nervous system (CNS) presents challenges for the development of these analytical methods. This Account describes the rational design and careful construction of electrodes and nanoparticles with specific surface/interface chemistry for quantitative in vivo monitoring of brain chemistry. We used the redox nature of neurochemicals at the electrode/electrolyte interface to establish a basis for monitoring specific neurochemicals. Carbon nanotubes provide an electrode/electrolyte interface for the selective oxidation of ascorbate, and we have developed both in vivo voltammetry and an online electrochemical detecting system for continuously monitoring this molecule in the CNS. Although Ca(2+) and Mg(2+) are involved in a number of neurochemical signaling processes, they are still difficult to detect in the CNS. These divalent cations can enhance electrocatalytic oxidation of NADH at an electrode modified with toluidine blue O. We used this property to develop online electrochemical detection systems for simultaneous measurements of Ca(2+) and Mg(2+) and for continuous selective monitoring of Mg(2+) in the CNS. We have also harnessed biological schemes for neurosensing in the brain to design other monitoring systems. By taking advantage of the distinct reaction properties of dopamine (DA), we have developed a nonoxidative mechanism for DA sensing and a system that can potentially be used for continuously sensing of DA release. Using "artificial peroxidase" (Prussian blue) to replace a natural peroxidase (horseradish peroxidase, HRP), our online system can simultaneously detect basal levels of glucose and lactate. By substituting oxidases with dehydrogenases, we have used enzyme-based biosensing schemes to develop a physiologically

  10. Guidelines for sustainable building design: Recommendations from the Presidio of San Francisco energy efficiency design charrette

    Energy Technology Data Exchange (ETDEWEB)

    Brown, K.; Sartor, D.; Greenberg, S. [and others

    1996-05-01

    In 1994, the Bay Chapter of the Association of Energy Engineers{reg_sign} organized a two-day design charrette for energy-efficient redevelopment of buildings by the National Park Services (NPS) at the Presidio of San Francisco. This event brought together engineers, researchers, architects, government officials, and students in a participatory environment to apply their experience to create guidelines for the sustainable redesign of Presidio buildings. The venue for the charrette was a representative barracks building located at the Main Post of the Presidio. Examination of this building allowed for the development of design recommendations, both for the building and for the remainder of the facilities. The charrette was organized into a committee structure consisting of: steering, measurement and monitoring, modeling, building envelope and historic preservation (architectural), HVAC and controls, lighting, and presentation. Prior to the charrette itself, the modeling and measurement/monitoring committees developed substantial baseline data for the other committees during the charrette. An integrated design approach was initiated through interaction between the committees during the charrette. Later, committee reports were cross-referenced to emphasize whole building design and systems integration.

  11. Disruptive by design: a perspective on engineering in analytical chemistry.

    Science.gov (United States)

    Herr, Amy E

    2013-08-20

    Perhaps paradoxically, we argue that the biological sciences are "data-limited". In contrast to the glut of DNA sequencing data available, high-throughput protein analysis is expensive and largely inaccessible. Hence, we posit that access to robust protein-level data is inadequate. Here, we use the framework of the formal engineering design process to both identify and understand the problems facing measurement science in the 21st century. In particular, discussion centers on the notable challenge of realizing protein analyses that are as effective (and transformative) as genomics tools. This Perspective looks through the lens of a case study on protein biomarker validation and verification, to highlight the importance of iterative design in realizing significant advances over currently available measurement capabilities in the candidate or targeted proteomics space. The Perspective follows a podium presentation given by the author at The 16th International Conference on Miniaturized Systems for Chemistry and Life Sciences (μTAS 2012), specifically focusing on novel targeted proteomic measurement tools based in microfluidic design. The role of unmet needs identification, iteration in concept generation and development, and the existing gap in rapid prototyping tools for separations are all discussed.

  12. Recommendations for the Design and Construction of Safety Related User Programs

    DEFF Research Database (Denmark)

    Ehrenberger, W. D.; Taylor, J. R.

    1977-01-01

    Summarises that state of the art in writing programs for process computers, which have to meet safety requirements and therefore must be licensed. The principles of such programs are given as well as more detailed recommendations for their design and construction.......Summarises that state of the art in writing programs for process computers, which have to meet safety requirements and therefore must be licensed. The principles of such programs are given as well as more detailed recommendations for their design and construction....

  13. Application of Recommended Design Practices for Conceptual Nuclear Fusion Space Propulsion Systems

    Science.gov (United States)

    Williams, Craig H.

    2004-01-01

    An AIAA Special Project Report was recently produced by AIAA's Nuclear and Future Flight Propulsion Technical Committee and is currently in peer review. The Report provides recommended design practices for conceptual engineering studies of nuclear fusion space propulsion systems. Discussion and recommendations are made on key topics including design reference missions, degree of technological extrapolation and concomitant risk, thoroughness in calculating mass properties (nominal mass properties, weight-growth contingency and propellant margins, and specific impulse), and thoroughness in calculating power generation and usage (power-flow, power contingencies, specific power). The report represents a general consensus of the nuclear fusion space propulsion system conceptual design community and proposes 15 recommendations. This paper expands on the Report by providing specific examples illustrating how to apply each of the recommendations.

  14. Impact of chemistry on Standard High Solids Vessel Design mixing

    Energy Technology Data Exchange (ETDEWEB)

    Poirier, M. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2016-03-02

    The plan for resolving technical issues regarding mixing performance within vessels of the Hanford Waste Treatment Plant Pretreatment Facility directs a chemical impact study to be performed. The vessels involved are those that will process higher (e.g., 5 wt % or more) concentrations of solids. The mixing equipment design for these vessels includes both pulse jet mixers (PJM) and air spargers. This study assesses the impact of feed chemistry on the effectiveness of PJM mixing in the Standard High Solids Vessel Design (SHSVD). The overall purpose of this study is to complement the Properties that Matter document in helping to establish an acceptable physical simulant for full-scale testing. The specific objectives for this study are (1) to identify the relevant properties and behavior of the in-process tank waste that control the performance of the system being tested, (2) to assess the solubility limits of key components that are likely to precipitate or crystallize due to PJM and sparger interaction with the waste feeds, (3) to evaluate the impact of waste chemistry on rheology and agglomeration, (4) to assess the impact of temperature on rheology and agglomeration, (5) to assess the impact of organic compounds on PJM mixing, and (6) to provide the technical basis for using a physical-rheological simulant rather than a physical-rheological-chemical simulant for full-scale vessel testing. Among the conclusions reached are the following: The primary impact of precipitation or crystallization of salts due to interactions between PJMs or spargers and waste feeds is to increase the insoluble solids concentration in the slurries, which will increase the slurry yield stress. Slurry yield stress is a function of pH, ionic strength, insoluble solids concentration, and particle size. Ionic strength and chemical composition can affect particle size. Changes in temperature can affect SHSVD mixing through its effect on properties such as viscosity, yield stress, solubility

  15. Designing an undergraduate laboratory course in general chemistry

    Directory of Open Access Journals (Sweden)

    Vianna José F.

    1999-01-01

    Full Text Available From an analysis of a learning model based on the theory of information processing four hypothesis were developed for improving the design of laboratory courses. Three of these hypotheses concerned specific procedures to minimise the load on students' working memories (or working spaces and the fourth hypothesis was concerned with the value of mini-projects in enhancing meaningful learning of the knowledge and skills underpinning the set experiments. A three-year study of a first year undergraduate chemistry laboratory course at a Scottish university has been carried out to test these four hypotheses. This paper reports the results of the study relevant to the three hypotheses about the burden on students' working spaces. It was predicted from the learning model that the load on students working space should be reduced by appropriate changes to the written instructions and the laboratory organisation and by the introduction of prelab-work and prelab-training in laboratory techniques. It was concluded from research conducted over the three years period that all these hypothesised changes were effective both in reducing the load on students' working spaces and in improving their attitudes to the laboratory course.

  16. Presidential Green Chemistry Challenge: 2011 Designing Greener Chemicals Award

    Science.gov (United States)

    Presidential Green Chemistry Challenge 2011 award winner, Sherwin-Williams, developed water-based acrylic alkyd paints with VOCs that can be made from recycled soda bottle (PET), acrylics, and soybean oil.

  17. Using Fuzzy Association Rules to Design E-commerce Personalized Recommendation System

    Directory of Open Access Journals (Sweden)

    Guofang Kuang

    2013-09-01

    Full Text Available In order to improve the efficiency of fuzzy association rule mining, the paper defines the redundant fuzzy association rules, and strong fuzzy association rules redundant nature. As much as possible for more information in the e-commerce environment, and in the right form is a prerequisite for personalized recommendation. Personalized recommendation technology is a core issue of e-commerce automated recommendation system. Higher complexity than ordinary association rules algorithm fuzzy association rules, the low efficiency become a bottleneck in the practical application of fuzzy association rules algorithm. The paper presents using fuzzy association rules to design E-commerce personalized recommendation system. The experimental results show that the new algorithm to improve the efficiency of the implementation.

  18. An evaluation of design characteristics for the water chemistry for SMART

    Energy Technology Data Exchange (ETDEWEB)

    Choi, B. S.; Kim, J. P.; Kim, H. Y.; Yoon, J. H.; Lee, D. J

    1998-07-01

    SMART does not have boron as a chemical shim using boron and does not operate purification system in power operation. However, the water chemistry applied in SMART still needs to meet the integrity and reliable operation requirements. This report reviews the corrosion resistance of the construction materials for SMART and the chemistry operating parameters qualitatively by comparing with those of PWR. The review shows that the construction materials for SMART, such as titanium alloys for steam generator tube materials and zirconium alloy for fuel cladding have good guarantee the integrity and reliability of the primary circuit and fuel cladding as well as the secondary circuit. This review results can be utilized as input data for SMART chemistry design, such as chemistry design guide, and chemistry manual. (author). 25 refs., 8 tabs., 17 figs

  19. Improving Synthetic Biology Communication: Recommended Practices for Visual Depiction and Digital Submission of Genetic Designs.

    Science.gov (United States)

    Hillson, Nathan J; Plahar, Hector A; Beal, Jacob; Prithviraj, Ranjini

    2016-06-17

    Research is communicated more effectively and reproducibly when articles depict genetic designs consistently and fully disclose the complete sequences of all reported constructs. ACS Synthetic Biology is now providing authors with updated guidance and piloting a new tool and publication workflow that facilitate compliance with these recommended practices and standards for visual representation and data exchange.

  20. Design and Realization of user Behaviors Recommendation System Based on Association rules under Cloud Environment

    Directory of Open Access Journals (Sweden)

    Wei Dai

    2013-07-01

    Full Text Available This study introduces the basal principles of association rules, properties and advantages of Map Reduce model and Hbase in Hadoop ecosystem. And giving design steps of the user's actions recommend system in detail, many time experiences proves that the exploration combined association rules theory with cloud computing is successful and effective.

  1. Blended/Hybrid Courses: A Review of the Literature and Recommendations for Instructional Designers and Educators

    Science.gov (United States)

    Helms, Samuel A.

    2014-01-01

    This article explores some of the literature on blended/hybrid learning and identifies recommendations for instructional designers and faculty. Terminology and definitions are discussed first including the debate between the words "blended" and "hybrid." A working definition for the article is discussed but the article does not…

  2. The Design and Implementation of an Intelligent Apparel Recommend Expert System

    Directory of Open Access Journals (Sweden)

    A. H. Dong

    2013-01-01

    Full Text Available Now with the rapid development of information science and technology, intelligent apparel recommend has drawn wide attention in apparel retail industry. Intelligent management and effective recommend are two issues of crucial importance for the retail store to enhance its corporate influence and increase its economic benefits. This paper proposes an intelligent recommend system design scheme for apparel retail which is based on expert system. By comprehensive utilization of database management and expert system technology, the proposed system provides a solid solution in improving the customer shopping experience. This paper presents a kind of object-oriented blackboard structure, which is applied in the apparel recommend expert system and establishes expert rule on the basis of apparel characteristic elements. Through the establishment of the rule base, the system generates personal recommend list by positive rule reasoning mechanism engine. The proposed method thus gives dress collocation scheme for the customer through the human-machine interaction from the point of view of the apparel experts. This design scheme avails the customers to experience targeted service with intellectualization, and personalization and it has certain reference significance for promoting apparel retail intelligence development.

  3. Topological Polymer Chemistry for Designing New Macromolecular Architectures

    Institute of Scientific and Technical Information of China (English)

    Y. Tezuka

    2005-01-01

    @@ 1Introduction The precise control in polymer architectures has been an ongoing challenge in synthetic polymer chemistry, since new polymer topologies will realize unprecedented properties and functions in polymeric materials.In particular, topologically unique macromolecules comprising single cyclic and multicyclic polymer units have gained growing interests due to their distinctive behaviors from linear and branched counterparts[1-4]. See Fig. 1.

  4. Design of targeting ligands in medicinal inorganic chemistry.

    Science.gov (United States)

    Storr, Tim; Thompson, Katherine H; Orvig, Chris

    2006-06-01

    This tutorial review will highlight recent advances in medicinal inorganic chemistry pertaining to the use of multifunctional ligands for enhanced effect. Ligands that adequately bind metal ions and also include specific targeting features are gaining in popularity due to their ability to enhance the efficacy of less complicated metal-based agents. Moving beyond the traditional view of ligands modifying reactivity, stabilizing specific oxidation states, and contributing to substitution inertness, we will discuss recent work involving metal complexes with multifunctional ligands that target specific tissues, membrane receptors, or endogenous molecules, including enzymes.

  5. DESIGN AND DEVELOPMENT OF A RECOMMENDER SYSTEM FOR E-LEARNING MODULES

    Directory of Open Access Journals (Sweden)

    Baseera

    2014-01-01

    Full Text Available Extensive literature review revealed that, different recommender systems for E-learning were developed. A preliminary version of the development was undertaken and evaluated in an experiment during an introduction psychology course in an open university. The activities were integrated in to a model which operates on a network. No curriculum structure was assigned and the users were allowed to undergo learning activities in any order they wanted. Though voluminious work was reported on establishing bench marks for learning process on a wide range basis, there are only discrete references on developing a system comprising of a web-based typical learning environment which includes many aspects of learning such as course content delivery tools, synchronous and asynchronous conferencing systems, quiz models, grade reporting systems, creation of virtual class rooms. An attempt is made in this study to design and develop a Recommender System (RS, in the form of a software agent giving recommendations based on the previous observations. The developed RS suggests the applications of web mining techniques resulting in, on-line learning activities and improving the course material navigation. The proposed RS combines a top down ontology based recommendation techniques clubbed with bottom-up techniques. Both techniques were combined in the RS, which decided, which of the techniques is more suitable for the current situation in which a learner works. Finally the present work provides for recommendation strategies for a personal RS in E-learning models for life long learners. The major contribution of the present work lies, in designing and developing a RS in the form of a software agent, incorporating web mining techniques resulting in, on-line learning activities, such as course content delivery tools, conferencing systems, creation of virtual class rooms.

  6. California residential energy standards: problems and recommendations relating to implementation, enforcement, and design. [Thermal insulation

    Energy Technology Data Exchange (ETDEWEB)

    1977-08-01

    Documents relevant to the development and implementation of the California energy insulation standards for new residential buildings were evaluated and a survey was conducted to determine problems encountered in the implementation, enforcement, and design aspects of the standards. The impact of the standards on enforcement agencies, designers, builders and developers, manufacturers and suppliers, consumers, and the building process in general is summarized. The impact on construction costs and energy savings varies considerably because of the wide variation in prior insulation practices and climatic conditions in California. The report concludes with a series of recommendations covering all levels of government and the building process. (MCW)

  7. Recommendations for the design, implementation and evaluation of social support in online communities, networks, and groups.

    Science.gov (United States)

    Weiss, Jacob B; Berner, Eta S; Johnson, Kevin B; Giuse, Dario A; Murphy, Barbara A; Lorenzi, Nancy M

    2013-12-01

    A new model of health care is emerging in which individuals can take charge of their health by connecting to online communities and social networks for personalized support and collective knowledge. Web 2.0 technologies expand the traditional notion of online support groups into a broad and evolving range of informational, emotional, as well as community-based concepts of support. In order to apply these technologies to patient-centered care, it is necessary to incorporate more inclusive conceptual frameworks of social support and community-based research methodologies. This paper introduces a conceptualization of online social support, reviews current challenges in online support research, and outlines six recommendations for the design, evaluation, and implementation of social support in online communities, networks, and groups. The six recommendations are illustrated by CanConnect, an online community for cancer survivors in middle Tennessee. These recommendations address the interdependencies between online and real-world support and emphasize an inclusive framework of interpersonal and community-based support. The applications of these six recommendations are illustrated through a discussion of online support for cancer survivors.

  8. OARSI Clinical Trials Recommendations: Design and conduct of clinical trials for hand osteoarthritis.

    Science.gov (United States)

    Kloppenburg, M; Maheu, E; Kraus, V B; Cicuttini, F; Doherty, M; Dreiser, R-L; Henrotin, Y; Jiang, G-L; Mandl, L; Martel-Pelletier, J; Nelson, A E; Neogi, T; Pelletier, J-P; Punzi, L; Ramonda, R; Simon, L S; Wang, S

    2015-05-01

    Hand osteoarthritis (OA) is a very frequent disease, but yet understudied. However, a lot of works have been published in the past 10 years, and much has been done to better understand its clinical course and structural progression. Despite this new knowledge, few therapeutic trials have been conducted in hand OA. The last OARSI recommendations for the conduct of clinical trials in hand OA dates back to 2006. The present recommendations aimed at updating previous recommendations, by incorporating new data. The purpose of this expert opinion, consensus driven exercise is to provide evidence-based guidance on the design, execution and analysis of clinical trials in hand OA, where published evidence is available, supplemented by expert opinion, where evidence is lacking, to perform clinical trials in hand OA, both for symptom and for structure-modification. They indicate core outcome measurement sets for studies in hand OA, and list the methods and instruments that should be used to measure symptoms or structure. For both symptom- and structure-modification, at least pain, physical function, patient global assessment, HR-QoL, joint activity and hand strength should be assessed. In addition, for structure-modification trials, structural progression should be measured by radiographic changes. We also provide a research agenda listing many unsolved issues that seem to most urgently need to be addressed from the perspective of performing "good" clinical trials in hand OA. These updated OARSI recommendations should allow for better standardizing the conduct of clinical trials in hand OA in the next future.

  9. Research design considerations for single-dose analgesic clinical trials in acute pain: IMMPACT recommendations.

    Science.gov (United States)

    Cooper, Stephen A; Desjardins, Paul J; Turk, Dennis C; Dworkin, Robert H; Katz, Nathaniel P; Kehlet, Henrik; Ballantyne, Jane C; Burke, Laurie B; Carragee, Eugene; Cowan, Penney; Croll, Scott; Dionne, Raymond A; Farrar, John T; Gilron, Ian; Gordon, Debra B; Iyengar, Smriti; Jay, Gary W; Kalso, Eija A; Kerns, Robert D; McDermott, Michael P; Raja, Srinivasa N; Rappaport, Bob A; Rauschkolb, Christine; Royal, Mike A; Segerdahl, Märta; Stauffer, Joseph W; Todd, Knox H; Vanhove, Geertrui F; Wallace, Mark S; West, Christine; White, Richard E; Wu, Christopher

    2016-02-01

    This article summarizes the results of a meeting convened by the Initiative on Methods, Measurement, and Pain Assessment in Clinical Trials (IMMPACT) on key considerations and best practices governing the design of acute pain clinical trials. We discuss the role of early phase clinical trials, including pharmacokinetic-pharmacodynamic (PK-PD) trials, and the value of including both placebo and active standards of comparison in acute pain trials. This article focuses on single-dose and short-duration trials with emphasis on the perioperative and study design factors that influence assay sensitivity. Recommendations are presented on assessment measures, study designs, and operational factors. Although most of the methodological advances have come from studies of postoperative pain after dental impaction, bunionectomy, and other surgeries, the design considerations discussed are applicable to many other acute pain studies conducted in different settings.

  10. Design model and recommendations of column-foundation connection through socket with rough interfaces

    Directory of Open Access Journals (Sweden)

    R. M. F. Canha

    Full Text Available The present work proposes design models and recommendations for column-foundation connection through socket with rough interfaces, including the shear key configuration, the socket and the precast column base. In the experimental investigations, the behavior of socket and column as a monolithic connection was verified. However, for this to occur, the shear key dimensions must be between the limits suggested by the study. Considering the total transfer of internal forces in the connections, the vertical reinforcement should be designed based on the bending theory. The proposed model for the design of the transverse horizontal reinforcement, considering monolithic behavior of the connection, was found to be in good agreement with the observed experimental results. With adjustments to this model for the socket, a new model for the design of precast column bases is proposed and compared with other model adapted for rough interfaces.

  11. Designing and Incorporating Green Chemistry Courses at a Liberal Arts College to Increase Students' Awareness and Interdisciplinary Collaborative Work

    Science.gov (United States)

    Manchanayakage, Renuka

    2013-01-01

    Two green chemistry courses have been introduced into the liberal arts curriculum at Susquehanna University. Green chemistry was integrated into an existing course, Chemical Concepts, and offered as Green Chemical Concepts for nonscience majors. This course is designed to instill an appreciation for green chemistry in a large and diverse group of…

  12. Electrochemical biosensors: recommended definitions and classification

    OpenAIRE

    Thevenot, Daniel,; Toth, Klara; Durst, Richard; Wilson, George

    2001-01-01

    International audience; Two Divisions of the International Union of Pure and Applied Chemistry (IUPAC), namely Physical Chemistry (Commission I.7 on Biophysical Chemistry formerly Steering Committee on Biophysical Chemistry) and Analytical Chemistry (Commission V.5 on Electroanalytical Chemistry) have prepared recommendations on the definition, classification and nomenclature related to electrochemical biosensors; these recommendations could, in the future, be extended to other types of biose...

  13. Fundamentals of green chemistry: efficiency in reaction design.

    Science.gov (United States)

    Sheldon, Roger A

    2012-02-21

    In this tutorial review, the fundamental concepts underlying the principles of green and sustainable chemistry--atom and step economy and the E factor--are presented, within the general context of efficiency in organic synthesis. The importance of waste minimisation through the widespread application of catalysis in all its forms--homogeneous, heterogeneous, organocatalysis and biocatalysis--is discussed. These general principles are illustrated with simple practical examples, such as alcohol oxidation and carbonylation and the asymmetric reduction of ketones. The latter reaction is exemplified by a three enzyme process for the production of a key intermediate in the synthesis of the cholesterol lowering agent, atorvastatin. The immobilisation of enzymes as cross-linked enzyme aggregates (CLEAs) as a means of optimizing operational performance is presented. The use of immobilised enzymes in catalytic cascade processes is illustrated with a trienzymatic process for the conversion of benzaldehyde to (S)-mandelic acid using a combi-CLEA containing three enzymes. Finally, the transition from fossil-based chemicals manufacture to a more sustainable biomass-based production is discussed.

  14. Geothermal injection treatment: process chemistry, field experiences, and design options

    Energy Technology Data Exchange (ETDEWEB)

    Kindle, C.H.; Mercer, B.W.; Elmore, R.P.; Blair, S.C.; Myers, D.A.

    1984-09-01

    The successful development of geothermal reservoirs to generate electric power will require the injection disposal of approximately 700,000 gal/h (2.6 x 10/sup 6/ 1/h) of heat-depleted brine for every 50,000 kW of generating capacity. To maintain injectability, the spent brine must be compatible with the receiving formation. The factors that influence this brine/formation compatibility and tests to quantify them are discussed in this report. Some form of treatment will be necessary prior to injection for most situations; the process chemistry involved to avoid and/or accelerate the formation of precipitate particles is also discussed. The treatment processes, either avoidance or controlled precipitation approaches, are described in terms of their principles and demonstrated applications in the geothermal field and, when such experience is limited, in other industrial use. Monitoring techniques for tracking particulate growth, the effect of process parameters on corrosion and well injectability are presented. Examples of brine injection, preinjection treatment, and recovery from injectivity loss are examined and related to the aspects listed above.

  15. PRE-SERVICE SCIENCE TEACHERS’ PERCEPTIONS ABOUT EFFECTIVE DESIGN OF BLENDED UNIVERSITY CHEMISTRY COURSES

    Directory of Open Access Journals (Sweden)

    Zehra OZDILEK

    2013-07-01

    Full Text Available The aim of the study is to examine how blended learning can be used more effectively for university chemistry courses, based on the perceptions of students. The sample included 179 pre-service science teachers in year one through year four who had taken a university chemistry class. Qualitative data were gathered through open-ended questions and semi-structured interviews. The data were analyzed by using descriptive statistics and thematic content analysis. The results revealed necessary design characteristics for an effective blended chemistry course from students’ point of view regarding content of online instruction, the teaching methods, interface design, use of media and other visual elements, usability, design techniques, and facilitator role. The results showed that instruction should be carefully planned and must be appropriate to student needs and characteristics, the content should not be too long or complicated, content should be prepared by experts in chemistry, include reliable and valid information, designed to promote the learning process by choosing appropriate visual elements and media, be consistent with the learning outcomes, and include evaluation questions. Blended instruction should include various updated and easily accessible technological resources and tools to facilitate learning. The results also revealed that blended learning environment is most suitable for specific topics such as organic chemistry, acids and bases, the structure of atom and matter. Finally, a blended learning component matrix was created and suggested to show the interactions between the categories based on the perceptions of the participants. The results of this study, therefore, suggest important implications for instructors when designing effective blended chemistry courses for pre-service science teachers.

  16. Wave kinematics and response of slender offshore structures. Vol 2: Recommendation for design

    Energy Technology Data Exchange (ETDEWEB)

    Ottesen Hansen, N.E.

    1999-08-01

    This memorandum comprises a design recommendation for slender structures exposed to wave and current loading in the sea. It is considered as an addendum to DS 499 or the DnV Classification Notes No. 30.5. Slender structures are structures as risers, well conductors, or structures with small diameter members which are dynamically amplified or liable to hydro-elastic vibrations such as vortex induced vibrations, self-excited vibrations and other dynamic phenomena. The newer type of steel platforms have a large number of these members attached to them. The present guideline is motivated by a number of failures of conductors. Some failures took place during drilling are were caused by fatigue which developed due to hydroelastic vibrations. Other failures have been caused by clamped conductors due to strong wave forces. The recommendations are based on full scale field measurements of waves and currents and of instrumented pipes in the North Sea both for high and for low Keulegan-Carpenter numbers. The measurements have been made under realistic storm conditions, which means that the recommendations are fully verified. (au)

  17. Design of and initial results from a highly instrumented reactor for atmospheric chemistry (HIRAC

    Directory of Open Access Journals (Sweden)

    D. R. Glowacki

    2007-07-01

    Full Text Available The design of a Highly Instrumented Reactor for Atmospheric Chemistry (HIRAC is described and initial results obtained from HIRAC are presented. The ability of HIRAC to perform in-situ laser-induced fluorescence detection of OH and HO2 radicals with the Fluorescence Assay by Gas Expansion (FAGE technique establishes it as internationally unique for a chamber of its size and pressure/temperature variable capabilities. In addition to the FAGE technique, HIRAC features a suite of analytical instrumentation, including: a multipass FTIR system; a conventional gas chromatography (GC instrument and a GC instrument for formaldehyde detection; and NO/NO2, CO, O3, and H2O vapour analysers. Ray tracing simulations and measurements of the blacklamp flux have been utilized to develop a detailed model of the radiation field within HIRAC. Comparisons between the analysers and the FTIR coupled to HIRAC have been performed, and HIRAC has also been used to investigate pressure dependent kinetics of the chlorine atom reaction with ethene and the reaction of O3 and t-2-butene. The results obtained are in good agreement with literature recommendations and Master Chemical Mechanism predictions. HIRAC thereby offers a highly instrumented platform with the potential for: (1 high precision kinetics investigations over a range of atmospheric conditions; (2 detailed mechanism development, significantly enhanced according to its capability for measuring radicals; and (3 field instrument intercomparison, calibration, development, and investigations of instrument response under a range of atmospheric conditions.

  18. Microbeads and Engineering Design in Chemistry: No Small Educational Investigation

    Science.gov (United States)

    Hoffman, Adam; Turner, Ken

    2015-01-01

    A multipart laboratory activity introducing microbeads was created to meet engineering and engineering design practices consistent with new Next Generation Science Standards (NGSS). Microbeads are a current topic of concern as they have been found to cause adverse impacts in both marine and freshwater systems resulting in multiple states proposing…

  19. Flow Chemistry for Designing Sustainable Chemical Synthesis (journal article)

    Science.gov (United States)

    An efficiently designed continuous flow chemical process can lead to significant advantages in developing a sustainable chemical synthesis or process. These advantages are the direct result of being able to impart a higher degree of control on several key reactor and reaction par...

  20. Interdisciplinary Learning for Chemical Engineering Students from Organic Chemistry Synthesis Lab to Reactor Design to Separation

    Science.gov (United States)

    Armstrong, Matt; Comitz, Richard L.; Biaglow, Andrew; Lachance, Russ; Sloop, Joseph

    2008-01-01

    A novel approach to the Chemical Engineering curriculum sequence of courses at West Point enabled our students to experience a much more realistic design process, which more closely replicated a real world scenario. Students conduct the synthesis in the organic chemistry lab, then conduct computer modeling of the reaction with ChemCad and…

  1. Using Free Computational Resources to Illustrate the Drug Design Process in an Undergraduate Medicinal Chemistry Course

    Science.gov (United States)

    Rodrigues, Ricardo P.; Andrade, Saulo F.; Mantoani, Susimaire P.; Eifler-Lima, Vera L.; Silva, Vinicius B.; Kawano, Daniel F.

    2015-01-01

    Advances in, and dissemination of, computer technologies in the field of drug research now enable the use of molecular modeling tools to teach important concepts of drug design to chemistry and pharmacy students. A series of computer laboratories is described to introduce undergraduate students to commonly adopted "in silico" drug design…

  2. Evaluating a Professional Development Framework to Empower Chemistry Teachers to Design Context-Based Education

    NARCIS (Netherlands)

    Stolk, M.J.; Bulte, A.M.W.; de Jong, O.; Pilot, A.

    2012-01-01

    Even experienced chemistry teachers require professional development when they are encouraged to become actively engaged in the design of new context-based education. This study briefly describes the development of a framework consisting of goals, learning phases, strategies and instructional functi

  3. Research design considerations for confirmatory chronic pain clinical trials: IMMPACT recommendations.

    Science.gov (United States)

    Dworkin, Robert H; Turk, Dennis C; Peirce-Sandner, Sarah; Baron, Ralf; Bellamy, Nicholas; Burke, Laurie B; Chappell, Amy; Chartier, Kevin; Cleeland, Charles S; Costello, Ann; Cowan, Penney; Dimitrova, Rozalina; Ellenberg, Susan; Farrar, John T; French, Jacqueline A; Gilron, Ian; Hertz, Sharon; Jadad, Alejandro R; Jay, Gary W; Kalliomäki, Jarkko; Katz, Nathaniel P; Kerns, Robert D; Manning, Donald C; McDermott, Michael P; McGrath, Patrick J; Narayana, Arvind; Porter, Linda; Quessy, Steve; Rappaport, Bob A; Rauschkolb, Christine; Reeve, Bryce B; Rhodes, Thomas; Sampaio, Cristina; Simpson, David M; Stauffer, Joseph W; Stucki, Gerold; Tobias, Jeffrey; White, Richard E; Witter, James

    2010-05-01

    There has been an increase in the number of chronic pain clinical trials in which the treatments being evaluated did not differ significantly from placebo in the primary efficacy analyses despite previous research suggesting that efficacy could be expected. These findings could reflect a true lack of efficacy or methodological and other aspects of these trials that compromise the demonstration of efficacy. There is substantial variability among chronic pain clinical trials with respect to important research design considerations, and identifying and addressing any methodological weaknesses would enhance the likelihood of demonstrating the analgesic effects of new interventions. An IMMPACT consensus meeting was therefore convened to identify the critical research design considerations for confirmatory chronic pain trials and to make recommendations for their conduct. We present recommendations for the major components of confirmatory chronic pain clinical trials, including participant selection, trial phases and duration, treatment groups and dosing regimens, and types of trials. Increased attention to and research on the methodological aspects of confirmatory chronic pain clinical trials has the potential to enhance their assay sensitivity and ultimately provide more meaningful evaluations of treatments for chronic pain.

  4. mHealth: A Design of an Exercise Recommendation System for the Android Operating System

    Directory of Open Access Journals (Sweden)

    Pongpisit WUTTIDITTACHOTTI

    2014-05-01

    Full Text Available For healthiness and wellness, exercising is one of the key factors. Therefore, this paper aims to present the first phase of a mobile health application developed to recommend healthcare support referring to exercises on an Android smartphone. This application has been designed to provide exercise advice depending on Body Mass Index (BMI, Basal Metabolic Rate (BMR and the energy used in each activity or sport (e.g. aerobic dancing, cycling, jogging working and swimming. Also, this application has been designed to present special exercise advice for patients with health issues. Moreover, it has been designed to store information in a database and to have the ability to produce reports to users. After designing, this proposed mHealth application has been evaluated by 30 subjects who have computer programming skills. It has been found that all diagrams, including use the case diagram, sequence diagrams and overall were assessed as ‘good’, except the part of user interfaces that was assessed as ‘fair’. Therefore, this design can be used to implement in the next phase of this application development with minor revision concerning the user interfaces.

  5. Medicinal chemistry design principles for liver targeting through OATP transporters.

    Science.gov (United States)

    Tu, Meihua; Mathiowetz, Alan M; Pfefferkorn, Jeffrey A; Cameron, Kimberly O; Dow, Robert L; Litchfield, John; Di, Li; Feng, Bo; Liras, Spiros

    2013-01-01

    The tissue distribution of a drug can have significant impact on both its efficacy and safety. As a consequence, selective tissue targeting has become an attractive approach for optimizing the window between efficacy and safety for drug targets that are ubiquitously expressed and important in key physiological processes. Given the liver's key role in metabolic regulation and the fact that it is the principal tissue affected by diseases such as hepatitis B and C viruses as well as hepatocellular carcinoma, designing drugs with hepatoselective distribution profiles is an important strategy in developing safe cardiovascular, metabolic, antiviral and oncology drug candidates. In this paper, we analyze a diverse set of compounds from four different projects within Pfizer that specifically pursued liver targeting strategies. A number of key in vitro and in vivo ADME endpoints were collected including in vivo tissue exposure, oral bioavailability, clearance in preclinical species and in vitro hepatic OATP uptake, in vitro rat liver microsomal stability, permeability, solubility, logD, and others. From this analysis, we determined a set of general structure-liver-selectivity guides for designing orally bioavailable, liver-targeted candidates using liver specific OATP transporters. The guidelines have been formulated using straightforward molecular descriptors and in vitro properties that medicinal chemists routinely optimize. Our analysis emphasizes the need to focus on a chemical space with balanced lipophilicity, high aqueous solubility and low passive permeability in order to achieve the desired hepatoselectivity while maintaining fraction absorbed.

  6. RNA-seq Data: Challenges in and Recommendations for Experimental Design and Analysis.

    Science.gov (United States)

    Williams, Alexander G; Thomas, Sean; Wyman, Stacia K; Holloway, Alisha K

    2014-10-01

    RNA-seq is widely used to determine differential expression of genes or transcripts as well as identify novel transcripts, identify allele-specific expression, and precisely measure translation of transcripts. Thoughtful experimental design and choice of analysis tools are critical to ensure high-quality data and interpretable results. Important considerations for experimental design include number of replicates, whether to collect paired-end or single-end reads, sequence length, and sequencing depth. Common analysis steps in all RNA-seq experiments include quality control, read alignment, assigning reads to genes or transcripts, and estimating gene or transcript abundance. Our aims are two-fold: to make recommendations for common components of experimental design and assess tool capabilities for each of these steps. We also test tools designed to detect differential expression, since this is the most widespread application of RNA-seq. We hope that these analyses will help guide those who are new to RNA-seq and will generate discussion about remaining needs for tool improvement and development.

  7. Design of the Interfacial Chemistry and Structure of Nanocomposites

    Science.gov (United States)

    An, Zhi

    Carbon nanostructures such as carbon nanotubes and graphene have stiffness, strength, and toughness that are orders of magnitude greater than any currently used structural material, but these properties are limited to the nanoscale, and attempts to assemble these nanostructures into macroscopic composites only yield materials with relatively mediocre properties. This thesis reports an investigation into the design-mechanical property relationships of composite materials using graphene oxide nanosheets and graphene oxide composite films as a model carbon nanostructure and composite, respectively. The effects of chemical interactions on the mechanical behavior of the sheet-to-sheet interfaces in graphene oxide composites were investigated by introducing dense covalent cross-links between adjacent graphene oxide nanosheets using borate anions. These strong bonding interactions dramatically improve the strength of the interfaces within the graphene oxide composite films, increasing the stiffness of our films by over 300% to 127 GPa, which is only a factor of 2 less than that of the graphene oxide nanosheet itself. The effects of composite structure on the fracture behavior and strength of graphene oxide films were studied in multilayer laminate composite films fabricated by introducing thin layers of poly(methyl methacrylate) into the graphene oxide films via spin-assisted layer-by-layer deposition. The thin polymer layers are shown experimentally and computationally to impart defect tolerance by arresting cracks from propagate through the film. As a result, the measured strength of the films doubles and becomes independent of sample volume. A quantitative model for predicting the fracture of a multilayer laminate composite film based on its structure and the properties of its component layers was proposed and tested. A critical polymer layer thickness for enabling crack deflection was predicted and quantitatively established. While this critical thickness was verified

  8. Emerging trends at the interface of chemistry and biology: Applications to the design of human therapeutics

    Indian Academy of Sciences (India)

    Santanu Bhattacharya; Raghavan Varadarajan

    2010-03-01

    This article describes recent developments in the design and implementation of various strategies towards the development of novel therapeutics using first principles from biology and chemistry. Strategies for multi-target therapeutics and network analysis with a focus on cancer and HIV are discussed. Methods for gene and siRNA delivery are presented along with challenges and opportunities for siRNA therapeutics. Advances in protein design methodology and screening are described, with a focus on their application to the design of antibody based therapeutics. Future advances in this area relevant to vaccine design are also mentioned.

  9. Demystifying the Chemistry Literature: Building Information Literacy in First-Year Chemistry Students through Student-Centered Learning and Experiment Design

    Science.gov (United States)

    Bruehl, Margaret; Pan, Denise; Ferrer-Vinent, Ignacio J.

    2015-01-01

    This paper describes curriculum modules developed for first-year general chemistry laboratory courses that use scientific literature and creative experiment design to build information literacy in a student-centered learning environment. Two curriculum units are discussed: Exploring Scientific Literature and Design Your Own General Chemistry…

  10. Catalyst design for natural-gas upgrading through oxybromination chemistry

    Science.gov (United States)

    Paunović, Vladimir; Zichittella, Guido; Moser, Maximilian; Amrute, Amol P.; Pérez-Ramírez, Javier

    2016-08-01

    Natural gas contains large volumes of light alkanes, and its abundant reserves make it an appealing feedstock for value-added chemicals and fuels. However, selectively activating the C-H bonds in these useful hydrocarbons is one of the greatest challenges in catalysis. Here we report an attractive oxybromination method for the one-step functionalization of methane under mild conditions that integrates gas-phase alkane bromination with heterogeneously catalysed HBr oxidation, a step that is usually executed separately. Catalyst-design strategies to provide optimal synergy between these two processes are discussed. Among many investigated material families, vanadium phosphate (VPO) is identified as the best oxybromination catalyst, as it provides selectivity for CH3Br up to 95% and stable operation for over 100 hours on stream. The outstanding performance of VPO is rationalized by its high activity in HBr oxidation and low propensity for methane and bromomethane oxidation. Data on the oxybromination of ethane and propane over VPO suggest that the reaction network for higher alkanes is more complex.

  11. Catalyst design for natural-gas upgrading through oxybromination chemistry.

    Science.gov (United States)

    Paunović, Vladimir; Zichittella, Guido; Moser, Maximilian; Amrute, Amol P; Pérez-Ramírez, Javier

    2016-08-01

    Natural gas contains large volumes of light alkanes, and its abundant reserves make it an appealing feedstock for value-added chemicals and fuels. However, selectively activating the C-H bonds in these useful hydrocarbons is one of the greatest challenges in catalysis. Here we report an attractive oxybromination method for the one-step functionalization of methane under mild conditions that integrates gas-phase alkane bromination with heterogeneously catalysed HBr oxidation, a step that is usually executed separately. Catalyst-design strategies to provide optimal synergy between these two processes are discussed. Among many investigated material families, vanadium phosphate (VPO) is identified as the best oxybromination catalyst, as it provides selectivity for CH3Br up to 95% and stable operation for over 100 hours on stream. The outstanding performance of VPO is rationalized by its high activity in HBr oxidation and low propensity for methane and bromomethane oxidation. Data on the oxybromination of ethane and propane over VPO suggest that the reaction network for higher alkanes is more complex.

  12. Designing Catalysts for Clean Technology, Green Chemistry, and Sustainable Development

    Science.gov (United States)

    Meurig Thomas, John; Raja, Robert

    2005-08-01

    There is a pressing need for cleaner fuels (free or aromatics and of minimal sulfur content) or ones that convert chemical energy directly to electricity, silently and without production of noxious oxides and particulates; chemical, petrochemical and pharmaceutical processes that may be conducted in a one-step, solvent-free manner and that use air as the preferred oxidant; and industrial processes that minimize consumption of energy, production of waste, or the use of corrosive, explosive, volatile, and nonbiodegradable materials. All these needs and other desiderata, such as the in situ production and containment of aggressive and hazardous reagents, and the avoidance of use of ecologically harmful elements, may be achieved by designing the appropriate heterogeneous inorganic catalyst, which ideally should be cheap, readily preparable and fully characterizable, preferably under in situ reaction conditions. A range of nanoporous and nanoparticle catalysts that meet most of the stringent demands of sustainable development and responsible (clean) technology is described. Specific examples that are highlighted include the production of adipic acid (precursor of polyamides and urethanes) without the use of concentrated nitric acid nor the production of greenhouse gases such as nitrous oxide; the production of caprolactam (precursor of nylon) without the use of oleum and hydroxylamine sulfate; and the terminal oxyfunctionalization of linear alkanes in air. The topic of biocatalysis and sustainable development is also briefly discussed for the epoxidation of terpenes and fatty acid methyl esters; for the generation of polymers, polylactides, and polyesters; and for the production of 1,3-propanediol from corn.

  13. Damage investigation of girder bridges under the Wenchuan earthquake and corresponding seismic design recommendations

    Institute of Scientific and Technical Information of China (English)

    Li Jianzhong; Peng Tianbo; Xu yan

    2008-01-01

    An investigation of girder bridges on National Highway 213 and the Doujiangyan-Wenchuan expressway after the Wenchuan earthquake showed that typical types of damage included:span collapses due to unseating at expansion joints;shear key failure;and damage of the expansion joint due to the slide-induced large relative displacement between the bottom of the girder and the top of the laminated-rubber bearing.This slide,however,can actually act as a form of isolation for the substructure,and as a result,the piers and foundation of most of the bridges on state route 213 suffered minor damage.The exception was the Baihua Bridge,which suffered severe damage.Corresponding seismic design recommendations are presented based on this investigation.

  14. Design and Implementation of a Threaded Search Engine for Tour Recommendation Systems

    Science.gov (United States)

    Lee, Junghoon; Park, Gyung-Leen; Ko, Jin-Hee; Shin, In-Hye; Kang, Mikyung

    This paper implements a threaded scan engine for the O(n!) search space and measures its performance, aiming at providing a responsive tour recommendation and scheduling service. As a preliminary step of integrating POI ontology, mobile object database, and personalization profile for the development of new vehicular telematics services, this implementation can give a useful guideline to design a challenging and computation-intensive vehicular telematics service. The implemented engine allocates the subtree to the respective threads and makes them run concurrently exploiting the primitives provided by the operating system and the underlying multiprocessor architecture. It also makes it easy to add a variety of constraints, for example, the search tree is pruned if the cost of partial allocation already exceeds the current best. The performance measurement result shows that the service can run even in the low-power telematics device when the number of destinations does not exceed 15, with an appropriate constraint processing.

  15. Merging curriculum design with chemical epistemology: A case of teaching and learning chemistry through modeling

    Science.gov (United States)

    Erduran, Sibel

    The central problem underlying this dissertation is the design of learning environments that enable the teaching and learning of chemistry through modeling. Significant role of models in chemistry knowledge is highlighted with a shift in emphasis from conceptual to epistemological accounts of models. Research context is the design and implementation of student centered Acids & Bases Curriculum, developed as part of Project SEPIA. Qualitative study focused on 3 curriculum activities conducted in one 7th grade class of 19 students in an urban, public middle school in eastern United States. Questions guiding the study were: (a) How can learning environments be designed to promote growth of chemistry knowledge through modeling? (b) What epistemological criteria facilitate learning of growth of chemistry knowledge through modeling? Curriculum materials, and verbal data from whole class conversations and student group interviews were analyzed. Group interviews consisted of same 4 students, selected randomly before curriculum implementation, and were conducted following each activity to investigate students' developing understandings of models. Theoretical categories concerning definition, properties and kinds of models as well as educational and chemical models informed curriculum design, and were redefined as codes in the analysis of verbal data. Results indicate more diversity of codes in student than teacher talk across all activities. Teacher concentrated on educational and chemical models. A significant finding is that model properties such as 'compositionality' and 'projectability' were not present in teacher talk as expected by curriculum design. Students did make reference to model properties. Another finding is that students demonstrate an understanding of models characterized by the seventeenth century Lemery model of acids and bases. Two students' developing understandings of models across curriculum implementation suggest that curriculum bears some change in

  16. Combinatorial chemistry

    DEFF Research Database (Denmark)

    Nielsen, John

    1994-01-01

    An overview of combinatorial chemistry is presented. Combinatorial chemistry, sometimes referred to as `irrational drug design,' involves the generation of molecular diversity. The resulting chemical library is then screened for biologically active compounds.......An overview of combinatorial chemistry is presented. Combinatorial chemistry, sometimes referred to as `irrational drug design,' involves the generation of molecular diversity. The resulting chemical library is then screened for biologically active compounds....

  17. The Design and Development of Online Course Materials: Some Features and Recommendations

    Directory of Open Access Journals (Sweden)

    Cuesta Liliana

    2010-05-01

    Full Text Available This article discusses various features in the design and implementation of online course materials. The author provides a critical review of some instructional design patterns and expands on the alignment among instruction, motivation and learners’ performances as part of a curriculum design process. In this context, the author emphasizes the value of permanent analysis and assessment to support an efficient management of online environments in which knowledge construction and interaction find common ground on which to evolve. The author argues in favor of steady and competent efforts to implement varied educational strategies posed both for online instructors and learners. Practical recommendations are espoused for the designers of online courses. Key words: Instructional design, online environments, ADDIE model, interaction Este artículo discute distintos rasgos relacionados con el diseño y el uso de materiales en cursos virtuales. La autora ofrece una reseña crítica de algunos patrones del diseño instruccional y ahonda en la alineación existente entre instrucción, motivación y desempeño de los estudiantes como parte de un proceso de diseño curricular. En este contexto, la autora hace énfasis en el valor que tienen el análisis y la evaluación permanentes para apoyar el manejo eficiente de los ambientes virtuales en los que la construcción de conocimiento y la interacción encuentran un lugar común para su evolución. La autora defiende la idea de hacer esfuerzos constantes y competentes para usar distintas estrategias educativas, planteadas tanto para instructores virtuales como para sus estudiantes. Finalmente, se presentan recomendaciones prácticas para los diseñadores de cursos virtuales. Palabras clave: diseño instruccional, ambientes virtuales, modelo ADDIE, interacción

  18. Classical Challenges in the Physical Chemistry of Polymer Networks and the Design of New Materials.

    Science.gov (United States)

    Wang, Rui; Sing, Michelle K; Avery, Reginald K; Souza, Bruno S; Kim, Minkyu; Olsen, Bradley D

    2016-12-20

    Polymer networks are widely used from commodity to biomedical materials. The space-spanning, net-like structure gives polymer networks their advantageous mechanical and dynamic properties, the most essential factor that governs their responses to external electrical, thermal, and chemical stimuli. Despite the ubiquity of applications and a century of active research on these materials, the way that chemistry and processing interact to yield the final structure and the material properties of polymer networks is not fully understood, which leads to a number of classical challenges in the physical chemistry of gels. Fundamentally, it is not yet possible to quantitatively predict the mechanical response of a polymer network based on its chemical design, limiting our ability to understand and characterize the nanostructure of gels and rationally design new materials. In this Account, we summarize our recent theoretical and experimental approaches to study the physical chemistry of polymer networks. First, our understanding of the impact of molecular defects on topology and elasticity of polymer networks is discussed. By systematically incorporating the effects of different orders of loop structure, we develop a kinetic graph theory and real elastic network theory that bridge the chemical design, the network topology, and the mechanical properties of the gel. These theories show good agreement with the recent experimental data without any fitting parameters. Next, associative polymer gel dynamics is discussed, focusing on our evolving understanding of the effect of transient bonds on the mechanical response. Using forced Rayleigh scattering (FRS), we are able to probe diffusivity across a wide range of length and time scales in gels. A superdiffusive region is observed in different associative network systems, which can be captured by a two-state kinetic model. Further, the effects of the architecture and chemistry of polymer chains on gel nanostructure are studied. By

  19. Design, synthesis, and biological evaluation of novel histone deacetylase 1 inhibitors through click chemistry.

    Science.gov (United States)

    Sun, Qiao; Yao, Yiwu; Liu, Chunping; Li, Hua; Yao, Hequan; Xue, Xiaowen; Liu, Jinsong; Tu, Zhengchao; Jiang, Sheng

    2013-06-01

    We report the design, synthesis, and biological evaluation of a new series of HDAC1 inhibitors using click chemistry. Compound 17 bearing a phenyl ring at meta-position was identified to show much better selectivity for HDAC1 over HDAC7 than SAHA. The compond 17 also showed better in vitro anticancer activities against several cancer cell lines than that of SAHA. This work could serve as a foundation for further exploration of selective HDAC inhibitors using the compound 17 molecular scaffold.

  20. Enhancing the Practicum Experience for Pre-Service Chemistry Teachers through Collaborative CoRe Design with Mentor Teachers

    Science.gov (United States)

    Hume, Anne; Berry, Amanda

    2013-01-01

    This paper reports findings from an ongoing study exploring how the Content Representation (CoRe) design can be used as a tool to help chemistry student teachers begin acquiring the professional knowledge required to become expert chemistry teachers. Phase 2 of the study, reported in this paper, investigated how collaboration with school-based…

  1. Using Fuzzy Association Rules to Design E-commerce Personalized Recommendation System

    OpenAIRE

    Guofang Kuang; Yuanchen Li

    2013-01-01

    In order to improve the efficiency of fuzzy association rule mining, the paper defines the redundant fuzzy association rules, and strong fuzzy association rules redundant nature. As much as possible for more information in the e-commerce environment, and in the right form is a prerequisite for personalized recommendation. Personalized recommendation technology is a core issue of e-commerce automated recommendation system. Higher complexity than ordinary association rules algorithm fuzzy assoc...

  2. Drug Guru: a computer software program for drug design using medicinal chemistry rules.

    Science.gov (United States)

    Stewart, Kent D; Shiroda, Melisa; James, Craig A

    2006-10-15

    Drug Guru (drug generation using rules) is a new web-based computer software program for medicinal chemists that applies a set of transformations, that is, rules, to an input structure. The transformations correspond to medicinal chemistry design rules-of-thumb taken from the historical lore of drug discovery programs. The output of the program is a list of target analogs that can be evaluated for possible future synthesis. A discussion of the features of the program is followed by an example of the software applied to sildenafil (Viagra) in generating ideas for target analogs for phosphodiesterase inhibition. Comparison with other computer-assisted drug design software is given.

  3. [Bioanalytics in medicinal chemistry: from assay development to evolutive drug design].

    Science.gov (United States)

    Jose, J

    2009-11-01

    During the last decade, the focus of bioanalytics shifted from the mere analysis of biomacromolecules to the application of proteins and nucleic acids for analytical purposes, e.g. accessing the biological role of cellular constituents, target identification and validation, quantification of receptor-ligand interactions and others. The increasing impact of combining biomacromolecules with standard analytic devices can be exemplified by the central role of DNA and protein micro-arrays in the fields of genomics, proteomics, transcriptomics or pharmacogenomics. Medicinal chemistry is considered as the scientific discipline concerned with the discovery, design, identification, and preparation of biologically active compounds and the interpretation of their mode of action at the molecular level and their metabolites. From this definition it is evident that bioanalytical tools put into service of medicinal chemistry needs can contribute substantially to progress in drug discovery, design and identification, especially in cases when these tools are well-adapted for miniaturisation and automation to enable high throughput screening. Many successful examples of combining biomacromolecules with standard instrumental analytics indicate that the former role of biochemical testing in medicinal chemistry is more and more replaced by what we call molecular bioanalytics. In recent research, we showed how molecular biology methods and whole cell approaches can be integrated into new bioanalytical tools of complex assembly and how these tools are applicable for drug discovery, drug synthesis and high throughput screening. This is exemplified by the evolutive development of enzyme inhibitors for targets in chronic inflammatory diseases (cathepsin G) or cancer (CK2, hyaluronidase).

  4. Chemistry Technology

    Data.gov (United States)

    Federal Laboratory Consortium — Chemistry technology experts at NCATS engage in a variety of innovative translational research activities, including:Design of bioactive small molecules.Development...

  5. Applying Web Usage Mining Techniques to Design Effective Web Recommendation Systems: A Case Study

    Directory of Open Access Journals (Sweden)

    Maryam Jafari

    Full Text Available Recommender systems are helpful tools which provide an adaptive Web environment for Web users. Recently, a number of Web page recommender systems have been developed to extract the user behavior from the user’s navigational path and predict the next reque ...

  6. Combinatorial computational chemistry approach for materials design: applications in deNOx catalysis, Fischer-Tropsch synthesis, lanthanoid complex, and lithium ion secondary battery.

    Science.gov (United States)

    Koyama, Michihisa; Tsuboi, Hideyuki; Endou, Akira; Takaba, Hiromitsu; Kubo, Momoji; Del Carpio, Carlos A; Miyamoto, Akira

    2007-02-01

    Computational chemistry can provide fundamental knowledge regarding various aspects of materials. While its impact in scientific research is greatly increasing, its contributions to industrially important issues are far from satisfactory. In order to realize industrial innovation by computational chemistry, a new concept "combinatorial computational chemistry" has been proposed by introducing the concept of combinatorial chemistry to computational chemistry. This combinatorial computational chemistry approach enables theoretical high-throughput screening for materials design. In this manuscript, we review the successful applications of combinatorial computational chemistry to deNO(x) catalysts, Fischer-Tropsch catalysts, lanthanoid complex catalysts, and cathodes of the lithium ion secondary battery.

  7. Flexible learning in the periodic system with multiple representations: The design of a hypertext for learning complex concepts in chemistry

    Science.gov (United States)

    Mishra, Punyashloke

    1998-12-01

    This dissertation attempts to understand the complete process of instructional software design by looking closely at one iteration of the development of an educational computer program. FLiPS (Flexible Learning In the Periodic System) is a World Wide Web based multi-media hypertext for learning complex concepts in chemistry related to the periodic system of elements. The process of design begins with a theoretical argument for seeing the periodic system of elements as being a complex and ill-structured domain. A significant aspect of this argument is the introduction of certain non-standard representations of the periodic system and a demonstration of how these representations emphasize different aspects of the complex relationships between elements. The design of FLiPS is based on Cognitive Flexibility Theory---a cognitive theory that emphasizes the use of multiple representations for advanced learning in complex domains. A detailed analysis of the process of design of FLiPS is offered within the context of significant themes/perspectives on the design process. A significant part of the process of design is studying the manner in which different users interact and learn with FLiPS. Multiple means of data collection are used to understand the patterns of interaction and the cognitive processes of four students as they worked with FLiPS. This data is used to construct rich narrative profiles of the individual students: their backgrounds, beliefs, and process of working and learning. Analysis indicates that the importance of FLiPS as a learning tool seems to be dependent on the ontological and epistemological beliefs of the participants. This data is also used to generate recommendations for the further development of FLiPS. This dissertation argues that the design of technological artifacts such as educational software is a complex process involving a continuous dialogue between theory and practice; between constraints and tradeoffs; between designers and their

  8. Electrochemical biosensors: Recommended definitions and classification (Technical Report)

    OpenAIRE

    Thevenot, Daniel,; Toth, Klara; Durst, Richard; Wilson, George

    1999-01-01

    International audience; Two Divisions of the International Union of Pure and Applied Chemistry (IUPAC), namely Physical Chemistry (Commission I.7 on Biophysical Chemistry, formerly Steering Committee on Biophysical Chemistry) and Analytical Chemistry (Commission V.5 on Electroanalytical Chemistry), have prepared recommendations on the definition, classification and nomenclature related to electrochemical biosensors; these recommendations could, in the future, be extended to other types of bio...

  9. Review of Japanese recommendations on design and construction of different classes of fiber reinforced concrete and application examples

    DEFF Research Database (Denmark)

    Uchida, Yuichi; Fischer, Gregor; Hishiki, Yoshihiro

    2008-01-01

    Reinforced Cement Composites (HPFRCC) with strain hardening and multiple cracking behavior, and Ultra High-strength Fiber Reinforced concrete (UFC) with increased tensile strength. The recommendations on the design, production, and application of these classes of fiber reinforced concrete have been...

  10. Application of computer assisted combinatorial chemistry in antivirial, antimalarial and anticancer agents design

    Science.gov (United States)

    Burello, E.; Bologa, C.; Frecer, V.; Miertus, S.

    Combinatorial chemistry and technologies have been developed to a stage where synthetic schemes are available for generation of a large variety of organic molecules. The innovative concept of combinatorial design assumes that screening of a large and diverse library of compounds will increase the probability of finding an active analogue among the compounds tested. Since the rate at which libraries are screened for activity currently constitutes a limitation to the use of combinatorial technologies, it is important to be selective about the number of compounds to be synthesized. Early experience with combinatorial chemistry indicated that chemical diversity alone did not result in a significant increase in the number of generated lead compounds. Emphasis has therefore been increasingly put on the use of computer assisted combinatorial chemical techniques. Computational methods are valuable in the design of virtual libraries of molecular models. Selection strategies based on computed physicochemical properties of the models or of a target compound are introduced to reduce the time and costs of library synthesis and screening. In addition, computational structure-based library focusing methods can be used to perform in silico screening of the activity of compounds against a target receptor by docking the ligands into the receptor model. Three case studies are discussed dealing with the design of targeted combinatorial libraries of inhibitors of HIV-1 protease, P. falciparum plasmepsin and human urokinase as potential antivirial, antimalarial and anticancer drugs. These illustrate library focusing strategies.

  11. Design study of water chemistry control system for IASCC irradiation test

    Energy Technology Data Exchange (ETDEWEB)

    Mori, Yuichiro; Ide, Hiroshi; Nabeya, Hideaki [Japan Atomic Energy Research Inst., Oarai, Ibaraki (Japan). Oarai Research Establishment; Tsukada, Takashi [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    2002-02-01

    In relation to the aging of Light Water Reactor (LWR), the Irradiation Assisted Stress Corrosion Cracking (IASCC) has been regarded as a significant and urgent issue for the reliability of in-core components of LWR, and the irradiation research on the IASCC is now under schedule. With the progress of the irradiation research on reactor materials, well-controlled environment conditions during irradiation testing are required. Especially for irradiation testing of IASCC studies, water chemistry control is essential in addition to the control of neutron fluence and irradiation temperature. According to these requirements, at the Japan Atomic Energy Research Institute (JAERI), an irradiation testing facility that simulates in-core environment of Boiling Water Reactor (BWR) has been designed to be installed in the Japan Materials Testing Reactor (JMTR). This facility is composed of the Saturated Temperature Capsules (SATCAP) that are installed into the JMTR's core to irradiate material specimens, the Water Control Unit that is able to supply high-temperature and high-pressure chemical controlled water to SATCAP, and other components. This report describes the design study of water chemistry control system of the Water Control Unit. The design work has been performed in the fiscal year 1999. (author)

  12. Pfizer Global Virtual Library (PGVL): a chemistry design tool powered by experimentally validated parallel synthesis information.

    Science.gov (United States)

    Hu, Qiyue; Peng, Zhengwei; Sutton, Scott C; Na, Jim; Kostrowicki, Jaroslav; Yang, Bo; Thacher, Thomas; Kong, Xianjun; Mattaparti, Sarathy; Zhou, Joe Zhongxiang; Gonzalez, Javier; Ramirez-Weinhouse, Michele; Kuki, Atsuo

    2012-11-12

    An unprecedented amount of parallel synthesis information was accumulated within Pfizer over the past 12 years. This information was captured by an informatics tool known as PGVL (Pfizer Global Virtual Library). PGVL was used for many aspects of drug discovery including automated reactant mining and reaction product formation to build a synthetically feasible virtual compound collection. In this report, PGVL is discussed in detail. The chemistry information within PGVL has been used to extract synthesis and design information using an intuitive desktop Graphic User Interface, PGVL Hub. Several real-case examples of PGVL are also presented.

  13. Designing a 'neotissue' using the principles of biology, chemistry and engineering.

    Science.gov (United States)

    Nannaparaju, Madhusudhan; Oragui, Emeka; Khan, Wasim S

    2012-01-01

    The traditional methods of treating musculoskeletal injuries and disorders are not completely effective and have several limitations. Tissue engineering involves using the principles of biology, chemistry and engineering to design a 'neotissue' that augments a malfunctioning in vivo tissue. The main requirements for functional engineered tissue include reparative cellular components that proliferate on a scaffold grown within a bioreactor that provides specific biochemical and physical signals to regulate cell differentiation and tissue assembly. In this review we provide an overview of the biology of common musculoskeletal tissue and discuss their common pathologies. We also describe the commonly used stem cells, scaffolds and bioreactors and evaluate their role in issue engineering.

  14. Predictive Array Design. A method for sampling combinatorial chemistry library space.

    Science.gov (United States)

    Lipkin, M J; Rose, V S; Wood, J

    2002-01-01

    A method, Predictive Array Design, is presented for sampling combinatorial chemistry space and selecting a subarray for synthesis based on the experimental design method of Latin Squares. The method is appropriate for libraries with three sites of variation. Libraries with four sites of variation can be designed using the Graeco-Latin Square. Simulated annealing is used to optimise the physicochemical property profile of the sub-array. The sub-array can be used to make predictions of the activity of compounds in the all combinations array if we assume each monomer has a relatively constant contribution to activity and that the activity of a compound is composed of the sum of the activities of its constitutive monomers.

  15. Medicinal Chemistry Projects Requiring Imaginative Structure-Based Drug Design Methods.

    Science.gov (United States)

    Moitessier, Nicolas; Pottel, Joshua; Therrien, Eric; Englebienne, Pablo; Liu, Zhaomin; Tomberg, Anna; Corbeil, Christopher R

    2016-09-20

    Computational methods for docking small molecules to proteins are prominent in drug discovery. There are hundreds, if not thousands, of documented examples-and several pertinent cases within our research program. Fifteen years ago, our first docking-guided drug design project yielded nanomolar metalloproteinase inhibitors and illustrated the potential of structure-based drug design. Subsequent applications of docking programs to the design of integrin antagonists, BACE-1 inhibitors, and aminoglycosides binding to bacterial RNA demonstrated that available docking programs needed significant improvement. At that time, docking programs primarily considered flexible ligands and rigid proteins. We demonstrated that accounting for protein flexibility, employing displaceable water molecules, and using ligand-based pharmacophores improved the docking accuracy of existing methods-enabling the design of bioactive molecules. The success prompted the development of our own program, Fitted, implementing all of these aspects. The primary motivation has always been to respond to the needs of drug design studies; the majority of the concepts behind the evolution of Fitted are rooted in medicinal chemistry projects and collaborations. Several examples follow: (1) Searching for HDAC inhibitors led us to develop methods considering drug-zinc coordination and its effect on the pKa of surrounding residues. (2) Targeting covalent prolyl oligopeptidase (POP) inhibitors prompted an update to Fitted to identify reactive groups and form bonds with a given residue (e.g., a catalytic residue) when the geometry allows it. Fitted-the first fully automated covalent docking program-was successfully applied to the discovery of four new classes of covalent POP inhibitors. As a result, efficient stereoselective syntheses of a few screening hits were prioritized rather than synthesizing large chemical libraries-yielding nanomolar inhibitors. (3) In order to study the metabolism of POP inhibitors by

  16. Forensic chemistry.

    Science.gov (United States)

    Bell, Suzanne

    2009-01-01

    Forensic chemistry is unique among chemical sciences in that its research, practice, and presentation must meet the needs of both the scientific and the legal communities. As such, forensic chemistry research is applied and derivative by nature and design, and it emphasizes metrology (the science of measurement) and validation. Forensic chemistry has moved away from its analytical roots and is incorporating a broader spectrum of chemical sciences. Existing forensic practices are being revisited as the purview of forensic chemistry extends outward from drug analysis and toxicology into such diverse areas as combustion chemistry, materials science, and pattern evidence.

  17. Recommendation System Design on Tag Classification%基于Tag分类的推荐系统设计

    Institute of Scientific and Technical Information of China (English)

    王磊; 施荣华

    2011-01-01

    Based on the Tag classification system solution method recommended the overall design philosophy statement of collaborative filtering algorithm for constructing the recommended systems are the most important steps in order to guide the project content filtering stages.%本文通过对Tag分类推荐系统解决方案方法整体设计原理的说明,阐述了构造协同过滤算法这一推荐系统当中最重要的步骤,从而引导出项目内容过滤的几个阶段。

  18. Design Context Aware Activity Recommender System for Iranian Customer Mind Activism in Online Shopping

    Directory of Open Access Journals (Sweden)

    Saber Pahlavan

    2013-11-01

    Full Text Available E-commerce has made life simple and innovative of individuals and groups. Nowadays, social networks are widely used by everyone. So, it is necessary to do appropriate and situation aware activities in these networks to gain benefits, In this research, a context aware recommender system has modeled for using in social networks focus on Iranian customer mind activism in online shopping. This system makes its recommendations for user based on behavior and activities of her friends in the same situation in social network. In other word, this modeled recommender system uses collaborative filtering algorithm. All the connections of user in social network, containing direct and indirect, are considered for recommending by recommender system; but, based on connection type and its distance to user, proportional factor is assigned. On the other, In this research we study the consumer behavior in online shopping of electronics especially in Iran. Primary data was collected through the questionnaire survey and by emails from personal contacts in two major cities of Iran. Price, time saving and convenience were identified as important factors which lead to certain buying behavior in online shopping.

  19. A Synthesis of Fluid Dynamics and Quantum Chemistry for the Design of Nanoelectronics

    Science.gov (United States)

    MacDougall, Preston J.

    1998-01-01

    In 1959, during a famous lecture entitled "There's Plenty of Room at the Bottom", Richard Feynman focused on the startling technical possibilities that would exist at the limit of miniaturization, that being atomically precise devices with dimensions in the nanometer range. A nanometer is both a convenient unit of length for medium to large sized molecules, and the root of the name of the new interdisciplinary field of "nanotechnology". Essentially, "nanoelectronics" denotes the goal of shrinking electronic devices, such as diodes and transistors, as well as integrated circuits of such devices that can perform logical operations, down to dimensions in the range of 100 nanometers. The thirty-year hiatus in the development of nanotechnology can figuratively be seen as a period of waiting for the bottom-up and atomically precise construction skills of synthetic chemistry to meet the top-down reductionist aspirations of device physics. The sub-nanometer domain of nineteenth-century classical chemistry has steadily grown, and state-of-the-art supramolecular chemistry can achieve atomic precision in non-repeating molecular assemblies of the size desired for nanotechnology. For nanoelectronics in particular, a basic understanding of the electron transport properties of molecules must also be developed. Quantum chemistry provides powerful computational methods that can accurately predict the properties of small to medium sized molecules on a desktop workstation, and those of large molecules if one has access to a supercomputer. Of the many properties of a molecule that quantum chemistry routinely predicts, the ability to carry a current is one that had not even been considered until recently. "Currently", there is a controversy over just how to define this key property. Reminiscent of the situation in high-Tc superconductivity, much of the difficulty arises from the different models that are used to simplify the complex electronic structure of real materials. A model

  20. Advanced Chemistry Laboratory

    Data.gov (United States)

    Federal Laboratory Consortium — Description/History: Chemistry laboratory The Advanced Chemistry Laboratory (ACL) is a unique facility designed for working with the most super toxic compounds known...

  1. The Use of Stilbene Scaffold in Medicinal Chemistry and Multi- Target Drug Design.

    Science.gov (United States)

    Giacomini, Elisa; Rupiani, Sebastiano; Guidotti, Laura; Recanatini, Maurizio; Roberti, Marinella

    2016-01-01

    The stilbene scaffold is a basic element for a number of biologically active natural and synthetic compounds, and it is considered as a privileged structure. Stilbenes exemplified by resveratrol, combretastatin A-4 and pterostilbene are of significant interest for drug research and development because of their potential in therapeutic and preventive application. Resveratrol, present in grapes and other food products, plays a role in the prevention of several human pathological processes and has been suggested as an anticancer agent. Moreover, recent evidence has revealed its potential effect on the aging process, diabetes and neurological dysfunction. Combretastatin A-4, from the bark of South African bush willow Combretum caffrum, also shows significant antitumor activity. Pterostilbene is closely related to resveratrol, sharing the same unique therapeutic potential as anti-inflammatory, antineoplastic and antioxidant agent. Therefore, research and development of stilbene-based medicinal chemistry have become rapidly evolving and increasingly active topics covering almost the whole range of therapeutic fields. In the present review, we provide an overview of the role of stilbenes in medicinal chemistry. In this context, we highlight the chemical methodologies adopted for the synthesis of stilbene derivatives, and outline the successful design of novel stilbene based hybrids in the field of cancer, Alzheimer's and other relevant diseases. This information may be useful in further design of stilbene-based molecules as new leads for the development of novel agents with clinical potential or as effective chemical probes to dissect biological processes.

  2. E-book recommender system design and implementation based on data mining

    Science.gov (United States)

    Wang, Zongjiang

    2011-12-01

    In the knowledge explosion, rapid development of information age, how quickly the user or users interested in useful information for feedback to the user problem to be solved in this article. This paper based on data mining, association rules to the model and classification model a combination of electronic books on the recommendation of the user's neighboring users interested in e-books to target users. Introduced the e-book recommendation and the key technologies, system implementation algorithms, and implementation process, was proved through experiments that this system can help users quickly find the required e-books.

  3. Overview of the Interaction Design for Recommender Systems%推荐系统交互性研究综述

    Institute of Scientific and Technical Information of China (English)

    杨淑梅

    2013-01-01

    推荐系统扮演着指导用户个性化决策的角色,帮助用户发现符合自己兴趣的信息。在过去的10多年中人们从多个角度对推荐系统进行了研究:预测精度,算法的可扩展性,知识来源,推荐项目和任务的类型,评测方法等。已有的研究工作大多集中在推荐算法上,在从用户角度设计系统和用户与推荐系统的交互方面的研究并不多。本文将总结分析个性化推荐领域中交互性的现状,探寻有效的交互设计方法,并尝试给出该方向未来有价值的研究点和自己思考。%Recommender system plays a guiding users personalized decision role, helping users ifnd information according to their own interest. In the past 10 years people studied recommender systems from many angles:the prediction accuracy, algorithm source of scalability, knowledge, types of recommended projects and tasks, evaluation method. Most of the existing work focused on recommender algorithm, not much research on interaction design from the user point and the interaction between user and recommender systems. This paper will summarize and analyze the current situation of interaction in the ifeld of personalized Recommender, to explore the interactive design method, and try to study the value point and future direction.

  4. Design of Ontology-Based Sharing Mechanism for Web Services Recommendation Learning Environment

    Science.gov (United States)

    Chen, Hong-Ren

    The number of digital learning websites is growing as a result of advances in computer technology and new techniques in web page creation. These sites contain a wide variety of information but may be a source of confusion to learners who fail to find the information they are seeking. This has led to the concept of recommendation services to help learners acquire information and learning resources that suit their requirements. Learning content like this cannot be reused by other digital learning websites. A successful recommendation service that satisfies a certain learner must cooperate with many other digital learning objects so that it can achieve the required relevance. The study proposes using the theory of knowledge construction in ontology to make the sharing and reuse of digital learning resources possible. The learning recommendation system is accompanied by the recommendation of appropriate teaching materials to help learners enhance their learning abilities. A variety of diverse learning components scattered across the Internet can be organized through an ontological process so that learners can use information by storing, sharing, and reusing it.

  5. Designing and Incorporating Green Chemistry Courses at a Liberal Arts College to Increase Students' Awareness and Interdisciplinary Collaborative Work

    Science.gov (United States)

    Manchanayakage, Renuka

    2013-01-01

    Two green chemistry courses have been introduced into the liberal arts curriculum at Susquehanna University. Green chemistry was integrated into an existing course, Chemical Concepts, and offered as Green Chemical Concepts for nonscience majors. This course is designed to instill an appreciation for green chemistry in a large and diverse group of…

  6. Designing Authentic Learning Environments in Chemistry Lessons: Paving the Way in Pre-Service Teacher Education

    Science.gov (United States)

    Schumacher, Andrea; Reiners, Christiane S.

    2013-01-01

    Authenticity has recently become a popular term in science education. A study focusing on authenticity in the sense of making chemistry lessons better resemble chemistry practice is carried out at the University of Cologne in the Institute of Chemical Education, where prospective chemistry teachers are trained. In the long run an innovative module…

  7. Computational chemistry modeling and design of photoswitchable alignment materials for optically addressable liquid crystal devices

    Science.gov (United States)

    Marshall, K. L.; Sekera, E. R.; Xiao, K.

    2015-09-01

    Photoalignment technology based on optically switchable "command surfaces" has been receiving increasing interest for liquid crystal optics and photonics device applications. Azobenzene compounds in the form of low-molar-mass, watersoluble salts deposited either directly on the substrate surface or after dispersion in a polymer binder have been almost exclusively employed for these applications, and ongoing research in the area follows a largely empirical materials design and development approach. Recent computational chemistry advances now afford unprecedented opportunities to develop predictive capabilities that will lead to new photoswitchable alignment layer materials with low switching energies, enhanced bistability, write/erase fatigue resistance, and high laser-damage thresholds. In the work described here, computational methods based on the density functional theory and time-dependent density functional theory were employed to study the impact of molecular structure on optical switching properties in photoswitchable methacrylate and acrylamide polymers functionalized with azobenzene and spiropyran pendants.

  8. Advanced power generation systems for the 21st Century: Market survey and recommendations for a design philosophy

    Energy Technology Data Exchange (ETDEWEB)

    Andriulli, J.B.; Gates, A.E.; Haynes, H.D.; Klett, L.B.; Matthews, S.N.; Nawrocki, E.A.; Otaduy, P.J.; Scudiere, M.B.; Theiss, T.J.; Thomas, J.F.; Tolbert, L.M.; Yauss, M.L.; Voltz, C.A.

    1999-11-01

    The purpose of this report is to document the results of a study designed to enhance the performance of future military generator sets (gen-sets) in the medium power range. The study includes a market survey of the state of the art in several key component areas and recommendations comprising a design philosophy for future military gen-sets. The market survey revealed that the commercial market is in a state of flux, but it is currently or will soon be capable of providing the technologies recommended here in a cost-effective manner. The recommendations, if implemented, should result in future power generation systems that are much more functional than today's gen-sets. The number of differing units necessary (both family sizes and frequency modes) to cover the medium power range would be decreased significantly, while the weight and volume of each unit would decrease, improving the transportability of the power source. Improved fuel economy and overall performance would result from more effective utilization of the prime mover in the generator. The units would allow for more flexibility and control, improved reliability, and more effective power management in the field.

  9. Designing nanomaterials to maximize performance and minimize undesirable implications guided by the Principles of Green Chemistry.

    Science.gov (United States)

    Gilbertson, Leanne M; Zimmerman, Julie B; Plata, Desiree L; Hutchison, James E; Anastas, Paul T

    2015-08-21

    The Twelve Principles of Green Chemistry were first published in 1998 and provide a framework that has been adopted not only by chemists, but also by design practitioners and decision-makers (e.g., materials scientists and regulators). The development of the Principles was initially motivated by the need to address decades of unintended environmental pollution and human health impacts from the production and use of hazardous chemicals. Yet, for over a decade now, the Principles have been applied to the synthesis and production of engineered nanomaterials (ENMs) and the products they enable. While the combined efforts of the global scientific community have led to promising advances in the field of nanotechnology, there remain significant research gaps and the opportunity to leverage the potential global economic, societal and environmental benefits of ENMs safely and sustainably. As such, this tutorial review benchmarks the successes to date and identifies critical research gaps to be considered as future opportunities for the community to address. A sustainable material design framework is proposed that emphasizes the importance of establishing structure-property-function (SPF) and structure-property-hazard (SPH) relationships to guide the rational design of ENMs. The goal is to achieve or exceed the functional performance of current materials and the technologies they enable, while minimizing inherent hazard to avoid risk to human health and the environment at all stages of the life cycle.

  10. Design of the National Trends Network for monitoring the chemistry of atmospheric precipitation

    Science.gov (United States)

    Robertson, J.K.; Wilson, J.W.

    1985-01-01

    Long-term monitoring (10 years minimum) of the chemistry of wet deposition will be conducted at National Trends Network (NTN) sites across the United States. Precipitation samples will be collected at sites that represent broad regional characteristics. Design of the NTN considered four basic elements during construction of a model to distribute 50, 75, 100, 125 or 150 sites. The modeling oriented design was supplemented with guidance developed during the course of the site selection process. Ultimately, a network of 151 sites was proposed. The basic elements of the design are: (1) Assurance that all areas of the country are represented in the network on the basis of regional ecological properties (96 sites); (2) Placement of additional sites east of the Rocky Mountains to better define high deposition gradients (27 sites); (3) Placement of sites to assure that potentially sensitive regions are represented (15 sites); (4) Placement of sites to allow for other considerations, such as urban area effects (5 sites), intercomparison with Canada (3 sites), and apparent disparities in regional coverage (5 sites). Site selection stressed areas away from urban centers, large point sources, or ocean influences. Local factors, such as stable land ownership, nearby small emission sources (about 10 km), and close-by roads and fireplaces (about 0.5 km) were also considered. All proposed sites will be visited as part of the second phase of the study.

  11. System Performance Measurement Supports Design Recommendations for Solar Ventilation Preheat System (Brochure)

    Energy Technology Data Exchange (ETDEWEB)

    2011-08-01

    Technical briefing to report the outcomes of a data monitoring effort to determine the nature of solar vent preheat system performance problems at a U.S. military installation. The analysis reports up-to-date research and findings regarding system design, helping to clarify the issue as a factor of system design, rather than a shortcoming of SVP systems.

  12. Advanced energy design and operation technologies research: Recommendations for a US Department of Energy multiyear program plan

    Energy Technology Data Exchange (ETDEWEB)

    Brambley, M.R.; Crawley, D.B.; Hostetler, D.D.; Stratton, R.C.; Addision, M.S.; Deringer, J.J.; Hall, J.D.; Selkowitz, S.E.

    1988-12-01

    This document describes recommendations for a multiyear plan developed for the US Department of Energy (DOE) as part of the Advanced Energy Design and Operation Technologies (AEDOT) project. The plan is an outgrowth of earlier planning activities conducted for DOE as part of design process research under the Building System Integration Program (BSIP). The proposed research will produce intelligent computer-based design and operation technologies for commercial buildings. In this document, the concept is explained, the need for these new computer-based environments is discussed, the benefits are described, and a plan for developing the AEDOT technologies is presented for the 9-year period beginning FY 1989. 45 refs., 37 figs., 9 tabs.

  13. Interdigitated back contact silicon solar cell analysis and design recommendations for space use

    Science.gov (United States)

    Marvin, Dean C.; Froedge, Sharon L.

    1989-09-01

    The Interdigitated Back Contact (IBC) solar cell is a relatively new design which has shown unprecedentedly high efficiencies. Silicon Interdigitated Back Contact cells have been fabricated that show greater than 25 percent efficiency at 100 suns Air Mass 1.5. This is far superior to conventional silicon concentrator cells which are approximately 18 percent efficient. The purpose of this report is to describe briefly the differences between this technology and conventional cells, demonstrate a near optimum design achieved by two-dimensional numerical simulation, and assess the utility of these cells for space application. The end of life (EOL) performance of this cell design in the radiation environment of space is a critical issue since the high efficiency of the design is predicated on the use of very high quality, long-diffusion length silicon. The radiation-induced degradation of this material is expected to lead to severe efficiency losses. The optimization of cell design to minimize these losses was carried out using a modified version of the two-dimensional PISCES semiconductor simulator. The final designs presented here show that the performance of IBC cells in space can significantly exceed that of conventional cells.

  14. The nucleation rate surfaces design over diagram of phase equilibria and their applications for computational chemistry

    Science.gov (United States)

    Anisimov, M. P.

    2016-12-01

    One can find in scientific literature a pretty fresh idea of the nucleation rate surfaces design over the diagrams of phase equilibria. That idea looks like profitable for the nucleation theory development and for various practical applications where predictions of theory have no high enough accuracy for today. The common thermodynamics has no real ability to predict parameters of the first order phase transition. Nucleation experiment can be provided in very local nucleation conditions even the nucleation takes place from the critical line (in two-component case) down to the absolute zero temperature limit and from zero nucleation rates at phase equilibria up to the spinodal conditions. Theory predictions have low reliability as a rule. The computational chemistry has chance to make solution of that problem easier when a set of the used axiomatic statements will adapt enough progressive assumptions [1]. Semiempirical design of the nucleation rate surfaces over diagrams of phase equilibria have a potential ability to provide a reasonable quality information on nucleation rate for each channel of nucleation. Consideration and using of the nucleation rate surface topologies to optimize synthesis of a given phase of the target material can be available when data base on nucleation rates over diagrams of phase equilibria will be created.

  15. Design, Synthesis and Cytotoxicity of Novel Dihydroartemisinin-Coumarin Hybrids via Click Chemistry

    Directory of Open Access Journals (Sweden)

    Ye Tian

    2016-06-01

    Full Text Available In order to develop novel chemotherapeutic agents with potent anticancer activities, we designed four series of novel compounds employing hybridization strategy. Twenty novel dihydroartemisinin-coumarin hybrids, 10a–e, 11a–e, 12a–e, 13a–e, were synthesized via click chemistry in this study and their structures were characterized by HRMS and NMR. The cytotoxic activities were measured by MTT assay against three cancer cell lines (HCT-116, MDA-MB-231, and HT-29 under normoxic or anoxic conditions, respectively. The target compounds exhibited moderate activity with IC50 values in the 0.05–125.40 μM range, and these compounds exhibited better activity against HT-29 cell line under anoxic condition. The cytotoxic activities of most compounds under anoxic condition displayed one- to 10-fold greater activity than under normoxic condition. Compounds 10a–e showed better selectivity against the HT-29 cell line than the other two cell lines. These results indicated that our design of CA IX inhibitors does correspond with its action mode to some degree and deserves further investigation.

  16. Acoustic Treatment Design Scaling Methods. Volume 1; Overview, Results, and Recommendations

    Science.gov (United States)

    Kraft, R. E.; Yu, J.

    1999-01-01

    Scale model fan rigs that simulate new generation ultra-high-bypass engines at about 1/5-scale are achieving increased importance as development vehicles for the design of low-noise aircraft engines. Testing at small scale allows the tests to be performed in existing anechoic wind tunnels, which provides an accurate simulation of the important effects of aircraft forward motion on the noise generation. The ability to design, build, and test miniaturized acoustic treatment panels on scale model fan rigs representative of the fullscale engine provides not only a cost-savings, but an opportunity to optimize the treatment by allowing tests of different designs. The primary objective of this study was to develop methods that will allow scale model fan rigs to be successfully used as acoustic treatment design tools. The study focuses on finding methods to extend the upper limit of the frequency range of impedance prediction models and acoustic impedance measurement methods for subscale treatment liner designs, and confirm the predictions by correlation with measured data. This phase of the program had as a goal doubling the upper limit of impedance measurement from 6 kHz to 12 kHz. The program utilizes combined analytical and experimental methods to achieve the objectives.

  17. Incorporating Army Design Methodology into Army Operations: Barriers and Recommendations for Facilitating Integration

    Science.gov (United States)

    2012-03-01

    play; the musical score is not the performance; the agenda is not the meeting—the Design framework is not Design. The framework is a structure that...activities. At the end, it was the non- kinetic things that were getting us traction. We had to change our rhythm —like how often we met for normal...battle rhythm involved spending first part of the morning reviewing intel reports. I would discuss these with the S2. We just talked about things like

  18. Recommendations for the design and the installation of large laser scanning microscopy systems

    Science.gov (United States)

    Helm, P. Johannes

    2012-03-01

    Laser Scanning Microscopy (LSM) has since the inventions of the Confocal Scanning Laser Microscope (CLSM) and the Multi Photon Laser Scanning Microscope (MPLSM) developed into an essential tool in contemporary life science and material science. The market provides an increasing number of turn-key and hands-off commercial LSM systems, un-problematic to purchase, set up and integrate even into minor research groups. However, the successful definition, financing, acquisition, installation and effective use of one or more large laser scanning microscopy systems, possibly of core facility character, often requires major efforts by senior staff members of large academic or industrial units. Here, a set of recommendations is presented, which are helpful during the process of establishing large systems for confocal or non-linear laser scanning microscopy as an effective operational resource in the scientific or industrial production process. Besides the description of technical difficulties and possible pitfalls, the article also illuminates some seemingly "less scientific" processes, i.e. the definition of specific laboratory demands, advertisement of the intention to purchase one or more large systems, evaluation of quotations, establishment of contracts and preparation of the local environment and laboratory infrastructure.

  19. OARSI Clinical Trials Recommendations: Design and conduct of clinical trials of rehabilitation interventions for osteoarthritis.

    Science.gov (United States)

    Fitzgerald, G K; Hinman, R S; Zeni, J; Risberg, M A; Snyder-Mackler, L; Bennell, K L

    2015-05-01

    A Task Force of the Osteoarthritis Research Society International (OARSI) has previously published a set of guidelines for the conduct of clinical trials in osteoarthritis (OA) of the hip and knee. Limited material available on clinical trials of rehabilitation in people with OA has prompted OARSI to establish a separate Task Force to elaborate guidelines encompassing special issues relating to rehabilitation of OA. The Task Force identified three main categories of rehabilitation clinical trials. The categories included non-operative rehabilitation trials, post-operative rehabilitation trials, and trials examining the effectiveness of devices (e.g., assistive devices, bracing, physical agents, electrical stimulation, etc.) that are used in rehabilitation of people with OA. In addition, the Task Force identified two main categories of outcomes in rehabilitation clinical trials, which include outcomes related to symptoms and function, and outcomes related to disease modification. The guidelines for rehabilitation clinical trials provided in this report encompass these main categories. The report provides guidelines for conducting and reporting on randomized clinical trials. The topics include considerations for entering patients into trials, issues related to conducting trials, considerations for selecting outcome measures, and recommendations for statistical analyses and reporting of results. The focus of the report is on rehabilitation trials for hip, knee and hand OA, however, we believe the content is broad enough that it could be applied to rehabilitation trials for other regions as well.

  20. Research design considerations for chronic pain prevention clinical trials: IMMPACT recommendations.

    Science.gov (United States)

    Gewandter, Jennifer S; Dworkin, Robert H; Turk, Dennis C; Farrar, John T; Fillingim, Roger B; Gilron, Ian; Markman, John D; Oaklander, Anne Louise; Polydefkis, Michael J; Raja, Srinivasa N; Robinson, James P; Woolf, Clifford J; Ziegler, Dan; Ashburn, Michael A; Burke, Laurie B; Cowan, Penney; George, Steven Z; Goli, Veeraindar; Graff, Ole X; Iyengar, Smriti; Jay, Gary W; Katz, Joel; Kehlet, Henrik; Kitt, Rachel A; Kopecky, Ernest A; Malamut, Richard; McDermott, Michael P; Palmer, Pamela; Rappaport, Bob A; Rauschkolb, Christine; Steigerwald, Ilona; Tobias, Jeffrey; Walco, Gary A

    2015-07-01

    Although certain risk factors can identify individuals who are most likely to develop chronic pain, few interventions to prevent chronic pain have been identified. To facilitate the identification of preventive interventions, an IMMPACT meeting was convened to discuss research design considerations for clinical trials investigating the prevention of chronic pain. We present general design considerations for prevention trials in populations that are at relatively high risk for developing chronic pain. Specific design considerations included subject identification, timing and duration of treatment, outcomes, timing of assessment, and adjusting for risk factors in the analyses. We provide a detailed examination of 4 models of chronic pain prevention (ie, chronic postsurgical pain, postherpetic neuralgia, chronic low back pain, and painful chemotherapy-induced peripheral neuropathy). The issues discussed can, in many instances, be extrapolated to other chronic pain conditions. These examples were selected because they are representative models of primary and secondary prevention, reflect persistent pain resulting from multiple insults (ie, surgery, viral infection, injury, and toxic or noxious element exposure), and are chronically painful conditions that are treated with a range of interventions. Improvements in the design of chronic pain prevention trials could improve assay sensitivity and thus accelerate the identification of efficacious interventions. Such interventions would have the potential to reduce the prevalence of chronic pain in the population. Additionally, standardization of outcomes in prevention clinical trials will facilitate meta-analyses and systematic reviews and improve detection of preventive strategies emerging from clinical trials.

  1. Ergonomic evaluation of interior design of Shoka vehicle and proposing recommendations for improvement.

    Science.gov (United States)

    Mazloumi, Adel; Mohammadreze, Fallah

    2012-01-01

    One of the applications of ergonomics disciplinary is designing driver workstation compatible to users' characteristics. The aim of this study was evaluation of interior design of Shoka vehicle with respect to the accommodation for Iranian population and proposing suggestions for customizing design of this vehicle. This study was a descriptive-analytical study conducted among thirty men from Iranian drivers population in 5, 50, 95 percentiles of the stature variable. Objective variables related to the occupant packaging and vehicle visual aspects including anthropometric variables, frontal, lateral, and side view and so on were investigated first. Then, subjective variables related to the driver mental workload and body comfort discomfort were studied using BMDMW and comfort questionnaires during 2-hour driving trial sessions. Occupant packaging variables and hand-arm angle showed the least accommodation percent (%53). Seating angles showed low accommodation as well (%73). Among three percentile groups there were no significant differences between the mean values of mental workload during two hours driving task. And, the mean value related to the comfort discomfort was 3.9 during driving sessions. Considering the findings in this study, it can be conclude that seating angles need correction and optimization. Taking mental workload results into account, it can be concluded that the interior design of the studied car had no influence on drivers' mental workload. From the aspect of comfort discomfort, Shoka vehicle showed neutral state among drivers. Optimizing seating angles, decreasing vibration, correcting stiffness of seating pan are suggested for customization of the ergonomics aspect of this vehicle.

  2. Practical approaches for design and analysis of clinical trials of infertility treatments: crossover designs and the Mantel-Haenszel method are recommended.

    Science.gov (United States)

    Takada, Michihiro; Sozu, Takashi; Sato, Tosiya

    2015-01-01

    Crossover designs have some advantages over standard clinical trial designs and they are often used in trials evaluating the efficacy of treatments for infertility. However, clinical trials of infertility treatments violate a fundamental condition of crossover designs, because women who become pregnant in the first treatment period are not treated in the second period. In previous research, to deal with this problem, some new designs, such as re-randomization designs, and analysis methods including the logistic mixture model and the beta-binomial mixture model were proposed. Although the performance of these designs and methods has previously been evaluated in large-scale clinical trials with sample sizes of more than 1000 per group, the actual sample sizes of infertility treatment trials are usually around 100 per group. The most appropriate design and analysis for these moderate-scale clinical trials are currently unclear. In this study, we conducted simulation studies to determine the appropriate design and analysis method of moderate-scale clinical trials for irreversible endpoints by evaluating the statistical power and bias in the treatment effect estimates. The Mantel-Haenszel method had similar power and bias to the logistic mixture model. The crossover designs had the highest power and the smallest bias. We recommend using a combination of the crossover design and the Mantel-Haenszel method for two-period, two-treatment clinical trials with irreversible endpoints.

  3. Design of Organic Transformations at Ambient Conditions: Our Sincere Efforts to the Cause of Green Chemistry Practice.

    Science.gov (United States)

    Brahmachari, Goutam

    2016-02-01

    This account summarizes our recent efforts in designing a good number of important organic transformations leading to the synthesis of biologically relevant compounds at room temperature and pressure. Currently, the concept of green chemistry is globally acclaimed and has already advanced quite significantly to emerge as a distinct branch of chemical sciences. Among the principles of green chemistry, one principle is dedicated to the "design of energy efficiency" - that is, to develop synthetic strategies that require less or the minimum amount of energy to carry out a specific reaction with optimum productivity - and the most effective way to save energy is to develop strategies/protocols that are capable enough to carry out the transformations at ambient temperature! As part of on-going developments in green synthetic strategies, the design of reactions under ambient conditions coupled with other green aspects is, thus, an area of current interest. The concept of developing reaction strategies at room temperature and pressure is now an emerging field of research in organic chemistry and is progressing steadily. This account is aimed to offer an overview of our recent research works directly related to this particular field of interest, and highlights the green chemistry practice leading to carbon-carbon and carbon-heteroatom bond-forming reactions of topical significance. Green synthetic routes to a variety of biologically relevant organic molecules (heterocyclic, heteroaromatic, alicyclic, acyclic, etc.) at room temperature and pressure are discussed.

  4. Recommendations for the design of interference probes for the simultaneous measurement of turbulent concentration and velocity

    Science.gov (United States)

    Hewes, Alaïs; Mydlarski, Laurent

    2016-11-01

    The present work focuses on the design and optimization of a thermal-anemometry-based interference probe used to simultaneously measure concentration and velocity at relatively high temporal and spatial resolutions in turbulent flows. Although a small number of similar measurements have been successfully performed, little work has been undertaken to investigate the design of such specialized probes, in which one hot-wire sensor is operated downstream of, and micrometers from, a second one. To this end, experiments performed in the non-buoyant region of a helium-air jet were undertaken to study the effects of overheat ratios, wire separation distances, wire diameters, and wire materials on the performance of interference probes. They revealed that accurate concentration and velocity measurements require that an interference probe have two wires of differing diameters with a small separation, of about 10 μm, between the wires. Furthermore, the upstream wire should be operated at a high overheat ratio and the downstream wire at a low one. An optimal design for an interference probe is presented, and measurements made in a turbulent jet are used to benchmark its accuracy. Supported by the Natural Sciences and Engineering Research Council of Canada (Grant 217184).

  5. Fitting multilevel models in complex survey data with design weights: Recommendations

    Directory of Open Access Journals (Sweden)

    Carle Adam C

    2009-07-01

    Full Text Available Abstract Background Multilevel models (MLM offer complex survey data analysts a unique approach to understanding individual and contextual determinants of public health. However, little summarized guidance exists with regard to fitting MLM in complex survey data with design weights. Simulation work suggests that analysts should scale design weights using two methods and fit the MLM using unweighted and scaled-weighted data. This article examines the performance of scaled-weighted and unweighted analyses across a variety of MLM and software programs. Methods Using data from the 2005–2006 National Survey of Children with Special Health Care Needs (NS-CSHCN: n = 40,723 that collected data from children clustered within states, I examine the performance of scaling methods across outcome type (categorical vs. continuous, model type (level-1, level-2, or combined, and software (Mplus, MLwiN, and GLLAMM. Results Scaled weighted estimates and standard errors differed slightly from unweighted analyses, agreeing more with each other than with unweighted analyses. However, observed differences were minimal and did not lead to different inferential conclusions. Likewise, results demonstrated minimal differences across software programs, increasing confidence in results and inferential conclusions independent of software choice. Conclusion If including design weights in MLM, analysts should scale the weights and use software that properly includes the scaled weights in the estimation.

  6. Perspectives of increasing energy efficiency on designing new and reconstruction of present city districts: World experiences and local recommendations

    Directory of Open Access Journals (Sweden)

    Pucar Mila

    2006-01-01

    Full Text Available With 20th century along came a significant increase of energy consumption and a serious ecological crisis caused by the extensive usage of fossil fuels (oil, coal. Because of that, many countries have declared regulations to lower the traditional energy consumption and to stimulate usage of renewable energy sources. This problem is particularly evident in residential buildings sector, because over 50% of the overall energy produced is slinked in this way. This paper gives methodological recommendations regarding the principles of energy efficient housing and general comfort improvement as well as evident advantages of passive solar panels compared to traditional energy sources (fossil fuels. These possibilities are considered in two different scenarios: reconstruction of already built city blocks, and energy efficient implementation in case of brand new structures. This paper considers two different case studies, one reconstructive - a city block in France, built in the mid 60’s and the other of energy efficient settlement in Greece "Solar Village", built in the 80’s, which was designed by bioclimatic principles from the very beginning. Energy efficient planning and design methodological recommendations based on these two examples are regarding the New Belgrade block 7/3, which has been built in the 50’s.

  7. Megawatt Class Nuclear Space Power Systems (MCNSPS) conceptual design and evaluation report. Volume 4: Concepts selection, conceptual designs, recommendations

    Science.gov (United States)

    Wetch, J. R.

    1988-09-01

    A study was conducted by NASA Lewis Research Center for the Triagency SP-100 program office. The objective was to determine which reactor, conversion and radiator technologies would best fulfill future Megawatt Class Nuclear Space Power System Requirements. The requirement was 10 megawatts for 5 years of full power operation and 10 years system life on orbit. A variety of liquid metal and gas cooled reactors, static and dynamic conversion systems, and passive and dynamic radiators were considered. Four concepts were selected for more detailed study: (1) a gas cooled reactor with closed cycle Brayton turbine-alternator conversion with heatpipe and pumped tube fin rejection, (2) a Lithium cooled reactor with a free piston Stirling engine-linear alternator and a pumped tube-fin radiator,(3) a Lithium cooled reactor with a Potassium Rankine turbine-alternator and heat pipe radiator, and (4) a Lithium cooled incore thermionic static conversion reactor with a heat pipe radiator. The systems recommended for further development to meet a 10 megawatt long life requirement are the Lithium cooled reactor with the K-Rankine conversion and heat pipe radiator, and the Lithium cooled incore thermionic reactor with heat pipe radiator.

  8. Structure based medicinal chemistry-driven strategy to design substituted dihydropyrimidines as potential antileishmanial agents.

    Science.gov (United States)

    Rashid, Umer; Sultana, Riffat; Shaheen, Nargis; Hassan, Syed Fahad; Yaqoob, Farhana; Ahmad, Muhammad Jawad; Iftikhar, Fatima; Sultana, Nighat; Asghar, Saba; Yasinzai, Masoom; Ansari, Farzana Latif; Qureshi, Naveeda Akhter

    2016-06-10

    In an attempt to explore novel and more potent antileishmanial compounds to diversify the current inhibitors, we pursued a medicinal chemistry-driven strategy to synthesize novel scaffolds with common pharmacophoric features of dihydropyrimidine and chalcone as current investigational antileishmanial compounds. Based on the reported X-ray structure of Pteridine reductase 1 (PTR1) from Leishmania major, we have designed a number of dihydropyrimidine-based derivatives to make specific interactions in PTR1 active site. Our lead compound 8i has shown potent in vitro antileishmanial activity against promastigotes of L. Major and Leishmania donovani with IC50 value of 0.47 μg/ml and 1.5 μg/ml respectively. The excellent in vitro activity conclusively revealed that our lead compound is efficient enough to eradicate both visceral and topical leishmaniasis. In addition, docking analysis and in silico ADMET predictions were also carried out. Predicted molecular properties supported our experimental analysis that these compounds have potential to eradicate both visceral and topical leishmaniasis.

  9. Results of incorporating recommendations on designing and choosing efficient forms of structural supports for the development workings at the ''Primorskugol'' production union mines

    Energy Technology Data Exchange (ETDEWEB)

    Shirokov, A.P.; Kuntsevich, V.I.; Pisliakov, V.G.

    1979-01-01

    Results are given from research on developing and incorporating methodology recommendations on designing and choosing efficient forms of support structures for development workings. Efficient forms of these structures are given.

  10. Adaptive and Adaptable Automation Design: A Critical Review of the Literature and Recommendations for Future Research

    Science.gov (United States)

    Prinzel, Lawrence J., III; Kaber, David B.

    2006-01-01

    This report presents a review of literature on approaches to adaptive and adaptable task/function allocation and adaptive interface technologies for effective human management of complex systems that are likely to be issues for the Next Generation Air Transportation System, and a focus of research under the Aviation Safety Program, Integrated Intelligent Flight Deck Project. Contemporary literature retrieved from an online database search is summarized and integrated. The major topics include the effects of delegation-type, adaptable automation on human performance, workload and situation awareness, the effectiveness of various automation invocation philosophies and strategies to function allocation in adaptive systems, and the role of user modeling in adaptive interface design and the performance implications of adaptive interface technology.

  11. Recommended survey designs for occupancy modelling using motion-activated cameras: insights from empirical wildlife data.

    Science.gov (United States)

    Shannon, Graeme; Lewis, Jesse S; Gerber, Brian D

    2014-01-01

    Motion-activated cameras are a versatile tool that wildlife biologists can use for sampling wild animal populations to estimate species occurrence. Occupancy modelling provides a flexible framework for the analysis of these data; explicitly recognizing that given a species occupies an area the probability of detecting it is often less than one. Despite the number of studies using camera data in an occupancy framework, there is only limited guidance from the scientific literature about survey design trade-offs when using motion-activated cameras. A fuller understanding of these trade-offs will allow researchers to maximise available resources and determine whether the objectives of a monitoring program or research study are achievable. We use an empirical dataset collected from 40 cameras deployed across 160 km(2) of the Western Slope of Colorado, USA to explore how survey effort (number of cameras deployed and the length of sampling period) affects the accuracy and precision (i.e., error) of the occupancy estimate for ten mammal and three virtual species. We do this using a simulation approach where species occupancy and detection parameters were informed by empirical data from motion-activated cameras. A total of 54 survey designs were considered by varying combinations of sites (10-120 cameras) and occasions (20-120 survey days). Our findings demonstrate that increasing total sampling effort generally decreases error associated with the occupancy estimate, but changing the number of sites or sampling duration can have very different results, depending on whether a species is spatially common or rare (occupancy = ψ) and easy or hard to detect when available (detection probability = p). For rare species with a low probability of detection (i.e., raccoon and spotted skunk) the required survey effort includes maximizing the number of sites and the number of survey days, often to a level that may be logistically unrealistic for many studies. For common species with

  12. Parametric Flutter Analysis of the TCA Configuration and Recommendation for FFM Design and Scaling

    Science.gov (United States)

    Baker, Myles; Lenkey, Peter

    1997-01-01

    The current HSR Aeroelasticity plan to design, build, and test a full span, free flying transonic flutter model in the TDT has many technical obstacles that must be overcome for a successful program. One technical obstacle is the determination of a suitable configuration and point in the sky to use in setting the scaling point for the ASE models program. Determining this configuration and point in the sky requires balancing several conflicting requirements, including model buildability, tunnel test safety, and the ability of the model to represent the flutter mechanisms of interest. As will be discussed in detail in subsequent sections, the current TCA design exhibits several flutter mechanisms of interest. It has been decided that the ASE models program will focus on the low frequency symmetric flutter mechanism, and will make no attempt to investigate high frequency flutter mechanisms. There are several reasons for this choice. First, it is believed that the high frequency flutter mechanisms are similar in nature to classical wing bending/torsion flutter, and therefore there is more confidence that this mechanism can be predicted using current techniques. The low frequency mode, on the other hand, is a highly coupled mechanism involving wing, body, tail, and engine motion which may be very difficult to predict. Second, the high frequency flutter modes result in very small weight penalties (several hundred pounds), while suppression of the low frequency mechanism inside the flight envelope causes thousands of pounds to be added to the structure. In order to successfully test the low frequency flutter mode of interest, a suitable starting configuration and point in the sky must be identified. The configuration and point in the sky must result in a wind tunnel model that (1) represents the low-frequency wing/body/engine/empennage flutter mechanisms that are unique to HSCT configurations, (2) flutters at an acceptably low frequency in the tunnel, (3) flutters at an

  13. A descriptive study of the barriers to study abroad in engineering undergraduate education and recommendations for program design

    Science.gov (United States)

    Klahr, Sabine Christine

    This study analyzed and compared the program designs of international exchange and internship programs for engineering students in the United States and the European Union (E.U.) as well as the extent to which these programs have removed barriers to study abroad. The purpose of this study was to provide recommendations for the design of international programs in the U.S. that would increase the proportion of engineering students who choose to study or intern abroad. Coordinators of international programs in engineering were surveyed about their perceptions of program success and a number of variables related to program design. A Chi-Square Test of Independence of (A) program success and (B) European and U.S. programs (i.e. institution location) cross-tabulated with all other variables and each other indicated those variables that contribute to the success of programs and those variables that are associated with either U.S. or European programs. In addition, all programs were described and the answers to open-ended survey questions were analyzed quantitatively. The analyses indicated that European programs tend to be more successful in implementing study/intern abroad programs for engineering students than U.S. programs. The elements of program design contributing to the greater success of European programs and the success of specific U.S. programs were described. In addition, the characteristics of overall successful programs (U.S. and E.U. data combined) were explained. The results indicated that successful programs tend to: (1) be promoted by the college and/or departments of engineering, (2) offer study/intern abroad opportunities in English-speaking settings, (3) award full credit at the home institution for required engineering courses completed at the host institution, (4) offer scholarships and financial aid for participation in the program, (5) require participating students to have completed their second year of university course work prior to applying to

  14. Designing Authentic Learning Environments in Chemistry Lessons: Paving the Way in Pre-Service Teacher Education

    Science.gov (United States)

    Schumacher, Andrea; Reiners, Christiane S.

    2013-09-01

    Authenticity has recently become a popular term in science education. A study focusing on authenticity in the sense of making chemistry lessons better resemble chemistry practice is carried out at the University of Cologne in the Institute of Chemical Education, where prospective chemistry teachers are trained. In the long run an innovative module shall be developed, which challenges teacher students' pre-conceptions about characteristics of chemistry practice and supports them in translating their conceptions into authentic learning environments. This paper presents the first part of the project in which course elements to stimulate reflection on students' attitudes were evaluated. Moreover the students were given an opportunity for teacher students to create a practical activity for pupils in order to detect aspects in which the students need more support, for example possible ways for this transformation or more experience with inquiry-based learning.

  15. Recent insights on the medicinal chemistry of metal-based compounds: hints for the successful drug design.

    Science.gov (United States)

    Hernandes, M Z; de S Pontes, F J; Coelho, L C D; Moreira, D R M; Pereira, V R A; Leite, A C L

    2010-01-01

    Although more complex than usually described, the anticancer action mechanism of cisplatin is based on binding to DNA. Following this line of reasoning, most the metal-based compounds discovered soon after cisplatin were designed to acting as DNA-binding agents and their pharmacological properties were thought to be correlated with this mechanism. Apart from the DNA structure, a significant number of proteins and biochemical pathways have been described as drug targets for metal-based compounds. This paper is therefore aimed at discussing the most recent findings on the medicinal chemistry of metal-based drugs. It starts illustrating the design concept behind the bioinorganic chemistry of anticancer complexes. Anticancer metallic compounds that inhibit the protein kinases are concisely discussed as a case study. The accuracy and limitations of molecular docking programs currently available to predict the binding mode of metallic complexes in molecular targets are further discussed. Finally, the advantages and disadvantages of different in vitro screenings are briefly commented.

  16. OARSI Clinical Trials Recommendations

    DEFF Research Database (Denmark)

    McAlindon, T. E.; Driban, J. B.; Henrotin, Y.;

    2015-01-01

    The goal of this document is to update the original OARSI recommendations specifically for the design, conduct, and reporting of clinical trials that target symptom or structure modification among individuals with knee osteoarthritis (OA). To develop recommendations for the design, conduct...... and index knee, describing interventions, patient-reported and physical performance measures, structural outcome measures, biochemical biomarkers, and reporting recommendations. In summary, the working group identified 25 recommendations that represent the current best practices regarding clinical trials...... that target symptom or structure modification among individuals with knee OA. These updated recommendations incorporate novel technologies (e.g., magnetic resonance imaging (MRI)) and strategies to address the heterogeneity of knee OA....

  17. A control study to evaluate a computer-based microarray experiment design recommendation system for gene-regulation pathways discovery.

    Science.gov (United States)

    Yoo, Changwon; Cooper, Gregory F; Schmidt, Martin

    2006-04-01

    The main topic of this paper is evaluating a system that uses the expected value of experimentation for discovering causal pathways in gene expression data. By experimentation we mean both interventions (e.g., a gene knock-out experiment) and observations (e.g., passively observing the expression level of a "wild-type" gene). We introduce a system called GEEVE (causal discovery in Gene Expression data using Expected Value of Experimentation), which implements expected value of experimentation in discovering causal pathways using gene expression data. GEEVE provides the following assistance, which is intended to help biologists in their quest to discover gene-regulation pathways: Recommending which experiments to perform (with a focus on "knock-out" experiments) using an expected value of experimentation (EVE) method. Recommending the number of measurements (observational and experimental) to include in the experimental design, again using an EVE method. Providing a Bayesian analysis that combines prior knowledge with the results of recent microarray experimental results to derive posterior probabilities of gene regulation relationships. In recommending which experiments to perform (and how many times to repeat them) the EVE approach considers the biologist's preferences for which genes to focus the discovery process. Also, since exact EVE calculations are exponential in time, GEEVE incorporates approximation methods. GEEVE is able to combine data from knock-out experiments with data from wild-type experiments to suggest additional experiments to perform and then to analyze the results of those microarray experimental results. It models the possibility that unmeasured (latent) variables may be responsible for some of the statistical associations among the expression levels of the genes under study. To evaluate the GEEVE system, we used a gene expression simulator to generate data from specified models of gene regulation. Using the simulator, we evaluated the GEEVE

  18. Synergistic Interplay of Medicinal Chemistry and Formulation Strategies in Nanotechnology - From Drug Discovery to Nanocarrier Design and Development.

    Science.gov (United States)

    Sunoqrot, Suhair; Hamed, Rania; Abdel-Halim, Heba; Tarawneh, Ola

    2016-12-22

    Over the last few decades, nanotechnology has given rise to promising new therapies and diagnostic tools for a wide range of diseases, especially cancer. The unique properties of nanocarriers such as liposomes, polymeric nanoparticles, micelles, and bioconjugates have mainly been exploited to enhance drug solubility, dissolution, and bioavailability. The most important advantage offered by nanotechnology is the ability to specifically target organs, tissues, and individual cells, which ultimately reduces the systemic side effects and improves the therapeutic index of drug molecules. The contribution of medicinal chemistry to nanotechnology is evident in the abundance of new active molecules that are being discovered but are faced with tremendous delivery challenges by conventional formulation strategies. Additionally, medicinal chemistry plays a crucial role in all the steps involved in the preparation of nanocarriers, where structure-activity relationships of the drug molecule as well as the nanocarrier are harnessed to enhance the design, efficacy, and safety of nanoformulations. The aim of this review is to provide an overview of the contributions of medicinal chemistry to nanotechnology, from supplying drug candidates and inspiring high-throughput nanocarrier design strategies, to structure-activity relationship elucidation and construction of computational models for better understanding of nanocarrier physicochemical properties and biological behavior. These two fields are undoubtedly interconnected and we will continue to see the fruits of that communion for years to come.

  19. Advanced Chemistry Laboratory

    Data.gov (United States)

    Federal Laboratory Consortium — Description/History: Chemistry laboratoryThe Advanced Chemistry Laboratory (ACL) is a unique facility designed for working with the most super toxic compounds known...

  20. Design, Implementation, and Evaluation of a Flipped Format General Chemistry Course

    Science.gov (United States)

    Weaver, Gabriela C.; SturtevantHannah G.

    2015-01-01

    Research has consistently shown that active problem-solving in a collaborative environment supports more effective learning than the traditional lecture approach. In this study, a flipped classroom format was implemented and evaluated in the chemistry majors' sequence at Purdue University over a period of three years. What was formerly lecture…

  1. Incorporating Students' Self-Designed, Research-Based Analytical Chemistry Projects into the Instrumentation Curriculum

    Science.gov (United States)

    Gao, Ruomei

    2015-01-01

    In a typical chemistry instrumentation laboratory, students learn analytical techniques through a well-developed procedure. Such an approach, however, does not engage students in a creative endeavor. To foster the intrinsic motivation of students' desire to learn, improve their confidence in self-directed learning activities and enhance their…

  2. Designing a Study Abroad Course in Chemistry: Information from Three Different Courses to Europe

    Science.gov (United States)

    Marine, Susan Sonchik

    2013-01-01

    Guidelines for planning a study abroad course in chemistry start with defining the course objectives and outcomes. These, in turn, guide the choice of course content and format, location, length of travel, activities, and assessment. Budgetary issues include transportation, lodging, admission fees, activities, docents and guides (including audio…

  3. Designing a Scalable Fault Tolerance Model for High Performance Computational Chemistry: A Case Study with Coupled Cluster Perturbative Triples.

    Science.gov (United States)

    van Dam, Hubertus J J; Vishnu, Abhinav; de Jong, Wibe A

    2011-01-11

    In the past couple of decades, the massive computational power provided by the most modern supercomputers has resulted in simulation of higher-order computational chemistry methods, previously considered intractable. As the system sizes continue to increase, the computational chemistry domain continues to escalate this trend using parallel computing with programming models such as Message Passing Interface (MPI) and Partitioned Global Address Space (PGAS) programming models such as Global Arrays. The ever increasing scale of these supercomputers comes at a cost of reduced Mean Time Between Failures (MTBF), currently on the order of days and projected to be on the order of hours for upcoming extreme scale systems. While traditional disk-based check pointing methods are ubiquitous for storing intermediate solutions, they suffer from high overhead of writing and recovering from checkpoints. In practice, checkpointing itself often brings the system down. Clearly, methods beyond checkpointing are imperative to handling the aggravating issue of reducing MTBF. In this paper, we address this challenge by designing and implementing an efficient fault tolerant version of the Coupled Cluster (CC) method with NWChem, using in-memory data redundancy. We present the challenges associated with our design, including an efficient data storage model, maintenance of at least one consistent data copy, and the recovery process. Our performance evaluation without faults shows that the current design exhibits a small overhead. In the presence of a simulated fault, the proposed design incurs negligible overhead in comparison to the state of the art implementation without faults.

  4. Recommendations for the design of laboratory studies on non-target arthropods for risk assessment of genetically engineered plants.

    Science.gov (United States)

    Romeis, Jörg; Hellmich, Richard L; Candolfi, Marco P; Carstens, Keri; De Schrijver, Adinda; Gatehouse, Angharad M R; Herman, Rod A; Huesing, Joseph E; McLean, Morven A; Raybould, Alan; Shelton, Anthony M; Waggoner, Annabel

    2011-02-01

    This paper provides recommendations on experimental design for early-tier laboratory studies used in risk assessments to evaluate potential adverse impacts of arthropod-resistant genetically engineered (GE) plants on non-target arthropods (NTAs). While we rely heavily on the currently used proteins from Bacillus thuringiensis (Bt) in this discussion, the concepts apply to other arthropod-active proteins. A risk may exist if the newly acquired trait of the GE plant has adverse effects on NTAs when they are exposed to the arthropod-active protein. Typically, the risk assessment follows a tiered approach that starts with laboratory studies under worst-case exposure conditions; such studies have a high ability to detect adverse effects on non-target species. Clear guidance on how such data are produced in laboratory studies assists the product developers and risk assessors. The studies should be reproducible and test clearly defined risk hypotheses. These properties contribute to the robustness of, and confidence in, environmental risk assessments for GE plants. Data from NTA studies, collected during the analysis phase of an environmental risk assessment, are critical to the outcome of the assessment and ultimately the decision taken by regulatory authorities on the release of a GE plant. Confidence in the results of early-tier laboratory studies is a precondition for the acceptance of data across regulatory jurisdictions and should encourage agencies to share useful information and thus avoid redundant testing.

  5. Design, Development, and Psychometric Analysis of a General, Organic, and Biological Chemistry Topic Inventory Based on the Identified Main Chemistry Topics Relevant to Nursing Clinical Practice

    Science.gov (United States)

    Brown, Corina E.

    2013-01-01

    This two-stage study focused on the undergraduate nursing course that covers topics in general, organic, and biological (GOB) chemistry. In the first stage, the central objective was to identify the main concepts of GOB chemistry relevant to the clinical practice of nursing. The collection of data was based on open-ended interviews of both nursing…

  6. Bile Acid Scaffolds in Supramolecular Chemistry: The Interplay of Design and Synthesis

    Directory of Open Access Journals (Sweden)

    Anthony P. Davis

    2007-08-01

    Full Text Available Since early work in the 1980s, the bile acids have become well established as building blocks for supramolecular chemistry. The author’s laboratory has specialised in converting cholic acid, the archetypal bile acid, into macrocyclic and acyclic receptors for anions and carbohydrates. This review highlights the synthetic aspects of this work, especially the use of modern synthetic methodology to perform less obvious structural transformations.

  7. Investigating the Longitudinal Impact of a Successful Reform in General Chemistry on Student Enrollment and Academic Performance

    Science.gov (United States)

    Lewis, Scott E.

    2014-01-01

    Considerable effort in chemistry education research has been dedicated to developing and evaluating reform pedagogies designed to improve student success in general chemistry. Policy recommendations propose adoption of these techniques as a means to increase the number of science graduates, however there is the potential that the impact of these…

  8. Electrochemical biosensors: recommended definitions and classification.

    Science.gov (United States)

    Thévenot, D R; Toth, K; Durst, R A; Wilson, G S

    2001-01-01

    Two Divisions of the International Union of Pure and Applied Chemistry (IUPAC), namely Physical Chemistry (Commission 1.7 on Biophysical Chemistry formerly Steering Committee on Biophysical Chemistry) and Analytical Chemistry (Commission V.5 on Electroanalytical Chemistry) have prepared recommendations on the definition, classification and nomenclature related to electrochemical biosensors: these recommendations could, in the future, be extended to other types of biosensors. An electrochemical biosensor is a self-contained integrated device, which is capable of providing specific quantitative or semi-quantitative analytical information using a biological recognition element (biochemical receptor) which is retained in direct spatial contact with an electrochemical transduction element. Because of their ability to be repeatedly calibrated, we recommend that a biosensor should be clearly distinguished from a bioanalytical system, which requires additional processing steps, such as reagent addition. A device that is both disposable after one measurement, i.e. single use, and unable to monitor the analyte concentration continuously or after rapid and reproducible regeneration, should be designated a single use biosensor. Biosensors may be classified according to the biological specificity-conferring mechanism or, alternatively, to the mode of physico-chemical signal transduction. The biological recognition element may be based on a chemical reaction catalysed by, or on an equilibrium reaction with macromolecules that have been isolated, engineered or present in their original biological environment. In the latter cases. equilibrium is generally reached and there is no further, if any, net consumption of analyte(s) by the immobilized biocomplexing agent incorporated into the sensor. Biosensors may be further classified according to the analytes or reactions that they monitor: direct monitoring of analyte concentration or of reactions producing or consuming such analytes

  9. Green Chemistry and Education.

    Science.gov (United States)

    Hjeresen, Dennis L.; Schutt, David L.; Boese, Janet M.

    2000-01-01

    Many students today are profoundly interested in the sustainability of their world. Introduces Green Chemistry and its principles with teaching materials. Green Chemistry is the use of chemistry for pollution prevention and the design of chemical products and processes that are environmentally benign. (ASK)

  10. Designing green derivatives of β-blocker Metoprolol: a tiered approach for green and sustainable pharmacy and chemistry.

    Science.gov (United States)

    Rastogi, Tushar; Leder, Christoph; Kümmerer, Klaus

    2014-09-01

    The presences of micro-pollutants (active pharmaceutical ingredients, APIs) are increasingly seen as a challenge of the sustainable management of water resources worldwide due to ineffective effluent treatment and other measures for their input prevention. Therefore, novel approaches are needed like designing greener pharmaceuticals, i.e. better biodegradability in the environment. This study addresses a tiered approach of implementing green and sustainable chemistry principles for theoretically designing better biodegradable and pharmacologically improved pharmaceuticals. Photodegradation process coupled with LC-MS(n) analysis and in silico tools such as quantitative structure-activity relationships (QSAR) analysis and molecular docking proved to be a very significant approach for the preliminary stages of designing chemical structures that would fit into the "benign by design" concept in the direction of green and sustainable pharmacy. Metoprolol (MTL) was used as an example, which itself is not readily biodegradable under conditions found in sewage treatment and the aquatic environment. The study provides the theoretical design of new derivatives of MTL which might have the same or improved pharmacological activity and are more degradable in the environment than MTL. However, the in silico toxicity prediction by QSAR of those photo-TPs indicated few of them might be possibly mutagenic and require further testing. This novel approach of theoretically designing 'green' pharmaceuticals can be considered as a step forward towards the green and sustainable pharmacy field. However, more knowledge and further experience have to be collected on the full scope, opportunities and limitations of this approach.

  11. The multiple roles of computational chemistry in fragment-based drug design

    Science.gov (United States)

    Law, Richard; Barker, Oliver; Barker, John J.; Hesterkamp, Thomas; Godemann, Robert; Andersen, Ole; Fryatt, Tara; Courtney, Steve; Hallett, Dave; Whittaker, Mark

    2009-06-01

    Fragment-based drug discovery (FBDD) represents a change in strategy from the screening of molecules with higher molecular weights and physical properties more akin to fully drug-like compounds, to the screening of smaller, less complex molecules. This is because it has been recognised that fragment hit molecules can be efficiently grown and optimised into leads, particularly after the binding mode to the target protein has been first determined by 3D structural elucidation, e.g. by NMR or X-ray crystallography. Several studies have shown that medicinal chemistry optimisation of an already drug-like hit or lead compound can result in a final compound with too high molecular weight and lipophilicity. The evolution of a lower molecular weight fragment hit therefore represents an attractive alternative approach to optimisation as it allows better control of compound properties. Computational chemistry can play an important role both prior to a fragment screen, in producing a target focussed fragment library, and post-screening in the evolution of a drug-like molecule from a fragment hit, both with and without the available fragment-target co-complex structure. We will review many of the current developments in the area and illustrate with some recent examples from successful FBDD discovery projects that we have conducted.

  12. The multiple roles of computational chemistry in fragment-based drug design.

    Science.gov (United States)

    Law, Richard; Barker, Oliver; Barker, John J; Hesterkamp, Thomas; Godemann, Robert; Andersen, Ole; Fryatt, Tara; Courtney, Steve; Hallett, Dave; Whittaker, Mark

    2009-08-01

    Fragment-based drug discovery (FBDD) represents a change in strategy from the screening of molecules with higher molecular weights and physical properties more akin to fully drug-like compounds, to the screening of smaller, less complex molecules. This is because it has been recognised that fragment hit molecules can be efficiently grown and optimised into leads, particularly after the binding mode to the target protein has been first determined by 3D structural elucidation, e.g. by NMR or X-ray crystallography. Several studies have shown that medicinal chemistry optimisation of an already drug-like hit or lead compound can result in a final compound with too high molecular weight and lipophilicity. The evolution of a lower molecular weight fragment hit therefore represents an attractive alternative approach to optimisation as it allows better control of compound properties. Computational chemistry can play an important role both prior to a fragment screen, in producing a target focussed fragment library, and post-screening in the evolution of a drug-like molecule from a fragment hit, both with and without the available fragment-target co-complex structure. We will review many of the current developments in the area and illustrate with some recent examples from successful FBDD discovery projects that we have conducted.

  13. Advanced turboprop testbed systems study. Volume 1: Testbed program objectives and priorities, drive system and aircraft design studies, evaluation and recommendations and wind tunnel test plans

    Science.gov (United States)

    Bradley, E. S.; Little, B. H.; Warnock, W.; Jenness, C. M.; Wilson, J. M.; Powell, C. W.; Shoaf, L.

    1982-01-01

    The establishment of propfan technology readiness was determined and candidate drive systems for propfan application were identified. Candidate testbed aircraft were investigated for testbed aircraft suitability and four aircraft selected as possible propfan testbed vehicles. An evaluation of the four candidates was performed and the Boeing KC-135A and the Gulfstream American Gulfstream II recommended as the most suitable aircraft for test application. Conceptual designs of the two recommended aircraft were performed and cost and schedule data for the entire testbed program were generated. The program total cost was estimated and a wind tunnel program cost and schedule is generated in support of the testbed program.

  14. Modeling the bullying prevention program design recommendations of students from grades five to eight: a discrete choice conjoint experiment.

    Science.gov (United States)

    Cunningham, Charles E; Vaillancourt, Tracy; Cunningham, Lesley J; Chen, Yvonne; Ratcliffe, Jenna

    2011-01-01

    We used a discrete choice conjoint experiment to model the bullying prevention recommendations of 845 students from grades 5 to 8 (aged 9-14). Students made choices between experimentally varied combinations of 14 four-level prevention program attributes. Latent class analysis yielded three segments. The high impact segment (27.1%) recommended uniforms, mandatory recess activities, four playground supervisors, surveillance cameras, and 4-day suspensions when students bully. The moderate impact segment (49.5%) recommended discretionary uniforms and recess activities, four playground supervisors, and 3-day suspensions. Involvement as a bully or bully-victim was associated with membership in a low impact segment (23.4%) that rejected uniforms and surveillance cameras. They recommended fewer anti-bullying activities, discretionary recess activities, fewer playground supervisors, and the 2-day suspensions. Simulations predicted most students would recommend a program maximizing student involvement combining prevention with moderate consequences. The simulated introduction of mandatory uniforms, surveillance cameras, and long suspensions reduced overall support for a comprehensive program, particularly among students involved as bullies or bully-victims.

  15. Design of Biomedical and Biofunctional Polymers by Use of Living/Controlled Polymerizations and "Click" Chemistry

    DEFF Research Database (Denmark)

    Hvilsted, Søren

    The lecture will address recent research activities aiming at developing novel biomacromolecular materials with unsurpassed properties by use of the proper synthetic tools where various “click” chemistry approaches play a key prominent role. Two entirely different themes will be elaborated...... with first application of orthogonal “clicking” employing both the copper catalyzed alkyne azide 1,3-cycloaddition (CuAAC) and thiol-ene “click” and lastly “electroclicking” onto a conducting polymer surface. In the first part the classical medical material workhorse, poly(-caprolactone) (PCL), has been......, and effective synthetic strategy. Thirdly, the preparation of PCL-based miktoarm core-crosslinked amphiphilic star copolymers with hydrophobic interior, charged hydrophilic surface, and targeting motifs are elaborated.3 Such nanoscopic core-shell type architectures are envisioned to be excellent candidates...

  16. Recommender Systems

    CERN Document Server

    Lü, Linyuan; Yeung, Chi Ho; Zhang, Yi-Cheng; Zhang, Zi-Ke; Zhou, Tao

    2012-01-01

    The ongoing rapid expansion of the Internet greatly increases the necessity of effective recommender systems for filtering the abundant information. Extensive research for recommender systems is conducted by a broad range of communities including social and computer scientists, physicists, and interdisciplinary researchers. Despite substantial theoretical and practical achievements, unification and comparison of different approaches are lacking, which impedes further advances. In this article, we review recent developments in recommender systems and discuss the major challenges. We compare and evaluate available algorithms and examine their roles in the future developments. In addition to algorithms, physical aspects are described to illustrate macroscopic behavior of recommender systems. Potential impacts and future directions are discussed. We emphasize that recommendation has a great scientific depth and combines diverse research fields which makes it of interests for physicists as well as interdisciplinar...

  17. Scaffolding a Complex Task of Experimental Design in Chemistry with a Computer Environment

    Science.gov (United States)

    Girault, Isabelle; d'Ham, Cédric

    2014-01-01

    When solving a scientific problem through experimentation, students may have the responsibility to design the experiment. When students work in a conventional condition, with paper and pencil, the designed procedures stay at a very general level. There is a need for additional scaffolds to help the students perform this complex task. We propose a…

  18. Design considerations and computer modeling related to the development of molecular scaffolds and peptide mimetics for combinatorial chemistry.

    Science.gov (United States)

    Hruby, V J; Shenderovich, M; Lam, K S; Lebl, M

    1996-10-01

    A critical issue in drug discovery utilizing combinatorial chemistry as part of the discovery process is the choice of scaffolds to be used for a proper presentation, in a three-dimensional space, of the critical elements of structure necessary for molecular recognition (binding) and information transfer (agonist/ antagonist). In the case of polypeptide ligands, considerations related to the properties of various backbone structures (alpha-helix, beta-sheets, etc.; phi, psi space) and those related to three-dimensional presentation of side-chain moieties (topography; chi (chi) space) must be addressed, although they often present quite different elements in the molecular recognition puzzle. We have addressed aspects of this problem by examining the three-dimensional structures of chemically different scaffolds at various distances from the scaffold to evaluate their putative diversity. We find that chemically diverse scaffolds can readily become topographically similar. We suggest a topographical approach involving design in chi space to deal with these problems.

  19. A new Geoengineering Model Intercomparison Project (GeoMIP experiment designed for climate and chemistry models

    Directory of Open Access Journals (Sweden)

    S. Tilmes

    2014-08-01

    Full Text Available A new Geoengineering Model Intercomparison Project (GeoMIP experiment "G4 specified stratospheric aerosols" (short name: G4SSA is proposed to investigate the impact of stratospheric aerosol geoengineering on atmospheric composition, climate, and the environment. In contrast to the earlier G4 GeoMIP experiment, which requires an emission of sulphur dioxide (SO2 into the model, a prescribed aerosol forcing file is provided to the community, to be consistently applied to future model experiments between 2020 and 2100. This stratospheric aerosol distribution, with a total burden of about 2 Tg S has been derived using the ECHAM5-HAM microphysical model, based on a continuous annual tropical emission of 8 Tg SO2 year−1. A ramp-up of geoengineering in 2020 and a ramp-down in 2070 over a period of two years are included in the distribution, while a background aerosol burden should be used for the last 3 decades of the experiment. The performance of this experiment using climate and chemistry models in a multi-model comparison framework will allow us to better understand the significance of the impact of geoengineering and the abrupt termination after 50 years on climate and composition of the atmosphere in a changing environment. The zonal and monthly mean stratospheric aerosol input dataset is available at https://www2.acd.ucar.edu/gcm/geomip-g4-specified-stratospheric-aerosol-data-set.

  20. Recommended Wilderness

    Data.gov (United States)

    National Park Service, Department of the Interior — Recommended wilderness is an Arcview shapefile representing the porposed wilderness areas throughout the park. The boundaries for this data set were digitized by...

  1. Recommender systems

    CERN Document Server

    Kembellec, Gérald; Saleh, Imad

    2014-01-01

    Acclaimed by various content platforms (books, music, movies) and auction sites online, recommendation systems are key elements of digital strategies. If development was originally intended for the performance of information systems, the issues are now massively moved on logical optimization of the customer relationship, with the main objective to maximize potential sales. On the transdisciplinary approach, engines and recommender systems brings together contributions linking information science and communications, marketing, sociology, mathematics and computing. It deals with the understan

  2. Impact of Binding Site Comparisons on Medicinal Chemistry and Rational Molecular Design.

    Science.gov (United States)

    Ehrt, Christiane; Brinkjost, Tobias; Koch, Oliver

    2016-05-12

    Modern rational drug design not only deals with the search for ligands binding to interesting and promising validated targets but also aims to identify the function and ligands of yet uncharacterized proteins having impact on different diseases. Additionally, it contributes to the design of inhibitors with distinct selectivity patterns and the prediction of possible off-target effects. The identification of similarities between binding sites of various proteins is a useful approach to cope with those challenges. The main scope of this perspective is to describe applications of different protein binding site comparison approaches to outline their applicability and impact on molecular design. The article deals with various substantial application domains and provides some outstanding examples to show how various binding site comparison methods can be applied to promote in silico drug design workflows. In addition, we will also briefly introduce the fundamental principles of different protein binding site comparison methods.

  3. Preparation of Bismuth Vanadate Yellow Pigment:an Inorganic Chemistry Experiment Recommended%钒酸铋黄色颜料的制备--推荐一个无机化学教学实验

    Institute of Scientific and Technical Information of China (English)

    王周; 石建新; 彭敏; 赖瑢; 李莲云; 陈六平

    2016-01-01

    该实验以Bi(NO3)3和NH4VO3为原料,采用液相沉淀法,制备钒酸铋黄色颜料。学生通过控制反应物初始浓度、溶液pH、温度与时间等条件制备分散性良好、颗粒细小、组成均匀的钒酸铋。实验涉及溶液配制、加热搅拌、简易回流、控温、调pH、检验、抽滤、洗涤、干燥等操作。钒酸铋是一种绿色环保的黄色颜料,且具有降解污染物的光催化性能,因此,该实验不仅对于提高学生无机制备实验能力具有很好的教学效果,还在实验教学中渗透了环保理念。%The preparation of bismuth vanadate yel ow pigment by the liquid-phase precipitation method using Bi(NO3)3 and NH4VO3 as raw materials is recommended as an inorganic chemistry experiment. Students are required to obtain smal and uniform BiVO4 yel ow pigment particles with good dispersity by control ing the initial concentration of reactants, the pH of solution, the reaction temperature and duration. The experimental procedures involve solution preparation, heating, stirring, simple reflux, temperature and pH control, ion test, the suction filtration, washing and drying. Bismuth vanadate not only is a kind of green environmental protection yel ow pigment, but also has the photocatalytic performance to degrade pol utants. Therefore, the experiment not only is beneficial to the improvement of students' preparation ability in inorganic chemistry experiment, but also imparts the environmental education in the experimental teaching.

  4. Design and Delivery of a Tailored Intervention to Implement Recommendations for Multimorbid Patients Receiving Polypharmacy into Primary Care Practices

    Directory of Open Access Journals (Sweden)

    Cornelia Jäger

    2015-01-01

    Full Text Available Introduction. Managing polypharmacy is particularly demanding for general practitioners as coordinators of care. Recently, a German guideline for polypharmacy in primary care has been published. This paper describes the content and delivery of a tailored intervention, which aims at improving the implementation of guideline recommendations for polypharmacy into practice, considering individual barriers. Materials and Methods. Firstly, barriers for implementation and the corresponding strategies to address them have been identified. On this basis, an intervention consisting of a workshop for health care professionals and educational materials for patients has been developed. The workshop focused on knowledge, awareness, and skills. The educational materials included a tablet computer. Practice teams will elaborate individual concepts of how to implement the recommendations into their practice. The workshop has been evaluated by the participants by means of a questionnaire. Results. During the workshop 41 possible sources of medication errors and 41 strategies to improve medication management have been identified. Participants evaluated the workshop overall positively, certifying its relevancy to practice. Discussion. The concept of the workshop seemed appropriate to impart knowledge about medication management to the participants. It will have to be evaluated, if the intervention finally resulted in an improved implementation of the guideline recommendations.

  5. The Design of Recommender Systems Algorithm Based on Evolutionary Computation%基于进化计算理论的推荐系统算法设计

    Institute of Scientific and Technical Information of China (English)

    樊鸿

    2014-01-01

    Based on the theoretical analysis and recommendation system evolution, this paper has proposed a multi-objective op-timization idea and an evolutionary multi-objective optimization based recommendation algorithm is proposed. This algorithm si-multaneously considers the recommendation precision and novelty, it not only preserves precision but also recommend new items to user, it makes effort to obtain the tradeoff between these two objectives. This paper presents the design of algorithms and algo-rithmic thinking processes, and tests the algorithm with simulation data.%该文在分析推荐系统和进化计算理论的基础上,提出一种多目标优化思路,给出一种基于进化多目标优化的推荐系统算法。该算法同时考虑推荐的精确度和推荐的新颖度,既要保证精确率又要尽可能地推荐新的物品给用户,算法力求在两者之间得到一种平衡。该文给出算法的设计思想和算法流程,并对算法进行了模拟数据的测试。

  6. Design and development of microcontroller-based clinical chemistry analyser for measurement of various blood biochemistry parameters.

    Science.gov (United States)

    Taneja, S R; Gupta, R C; Kumar, Jagdish; Thariyan, K K; Verma, Sanjeev

    2005-01-01

    Clinical chemistry analyser is a high-performance microcontroller-based photometric biochemical analyser to measure various blood biochemical parameters such as blood glucose, urea, protein, bilirubin, and so forth, and also to measure and observe enzyme growth occurred while performing the other biochemical tests such as ALT (alkaline amino transferase), amylase, AST (aspartate amino transferase), and so forth. These tests are of great significance in biochemistry and used for diagnostic purposes and classifying various disorders and diseases such as diabetes, liver malfunctioning, renal diseases, and so forth. An inexpensive clinical chemistry analyser developed by the authors is described in this paper. This is an open system in which any reagent kit available in the market can be used. The system is based on the principle of absorbance transmittance photometry. System design is based around 80C31 microcontroller with RAM, EPROM, and peripheral interface devices. The developed system incorporates light source, an optical module, interference filters of various wave lengths, peltier device for maintaining required temperature of the mixture in flow cell, peristaltic pump for sample aspiration, graphic LCD display for displaying blood parameters, patients test results and kinetic test graph, 40 columns mini thermal printer, and also 32-key keyboard for executing various functions. The lab tests conducted on the instrument include versatility of the analyzer, flexibility of the software, and treatment of sample. The prototype was tested and evaluated over 1000 blood samples successfully for seventeen blood parameters. Evaluation was carried out at Government Medical College and Hospital, the Department of Biochemistry. The test results were found to be comparable with other standard instruments.

  7. Design of a Food Chemistry-Themed Course for Nonscience Majors

    Science.gov (United States)

    Bell, Patrice

    2014-01-01

    The physical science curriculum design at Georgia Gwinnett College requires a theme-based course (lecture and group work, and laboratory) for nonscience majors. Increased student engagement is anticipated when science topics are taught in the context of a topic of which students can select during course registration. This paper presents the course…

  8. Effect of Peer-Led Team Learning (PLTL) on Student Achievement, Attitude, and Self-Concept in College General Chemistry in Randomized and Quasi Experimental Designs

    Science.gov (United States)

    Chan, Julia Y. K.; Bauer, Christopher F.

    2015-01-01

    This study investigated exam achievement and affective characteristics of students in general chemistry in a fully-randomized experimental design, contrasting Peer-Led Team Learning (PLTL) participation with a control group balanced for time-on-task and study activity. This study population included two independent first-semester courses with…

  9. Report and recommendations to Minister of Competition, Science and Enterprise and Minister of Energy and Mines regarding the offshore oil and gas moratorium process design team consensus report

    Energy Technology Data Exchange (ETDEWEB)

    Backhouse, J.

    2001-07-05

    The Northern Development Commissioner of British Columbia recognized that with the economic pressures associated with decreased activities in the fishing and forestry sectors along the West Coast, there is serious interest on the part of northerners to publicly examine the issue of the current moratorium on offshore oil and gas exploration in the Hecate Strait area which has been in place since 1989. A Process Design Team was therefore engaged to provide a template for a community process to discuss the relevant issues, make decisions and report on the outcome. It was recommended that there should be about 15 meetings held in Northwestern and Coastal communities with four Main Events being held in Terrace, Prince Rupert, on the Queen Charlotte Islands/Haida Gwaii and in Port Hardy. Presenters from eastern Canada, Alaska and other countries will be invited to share their knowledge. It was noted that the consultation processes will be successful only with the involvement of a community advisory group and therefore recommendations were made to establish a six member Community Advisory Committee from those Process Design Team members who wish to continue their involvement. It was also recommended that communities be given 30 days after the reports are released following the meetings to present their views regarding the Offshore Oil and Gas Moratorium. It was suggested that the entire process be completed by March 31, 2002 with a report to government at that time.

  10. Rational design and simple chemistry yield a superior, neuroprotective HDAC6 inhibitor, tubastatin A.

    Science.gov (United States)

    Butler, Kyle V; Kalin, Jay; Brochier, Camille; Vistoli, Guilio; Langley, Brett; Kozikowski, Alan P

    2010-08-11

    Structure-based drug design combined with homology modeling techniques were used to develop potent inhibitors of HDAC6 that display superior selectivity for the HDAC6 isozyme compared to other inhibitors. These inhibitors can be assembled in a few synthetic steps, and thus are readily scaled up for in vivo studies. An optimized compound from this series, designated Tubastatin A, was tested in primary cortical neuron cultures in which it was found to induce elevated levels of acetylated alpha-tubulin, but not histone, consistent with its HDAC6 selectivity. Tubastatin A also conferred dose-dependent protection in primary cortical neuron cultures against glutathione depletion-induced oxidative stress. Importantly, when given alone at all concentrations tested, this hydroxamate-containing HDAC6-selective compound displayed no neuronal toxicity, thus, forecasting the potential application of this agent and its analogues to neurodegenerative conditions.

  11. Design of stereoelectronically promoted super lewis acids and unprecedented chemistry of their complexes.

    Science.gov (United States)

    Foroutan-Nejad, Cina; Vicha, Jan; Marek, Radek

    2014-09-01

    A new family of stereoelectronically promoted aluminum and scandium super Lewis acids is introduced on the basis of state-of-the-art computations. Structures of these molecules are designed to minimize resonance electron donation to central metal atoms in the Lewis acids. Acidity of these species is evaluated on the basis of their fluoride-ion affinities relative to the antimony pentafluoride reference system. It is demonstrated that introduced changes in the stereochemistry of the designed ligands increase acidity considerably relative to Al and Sc complexes with analogous monodentate ligands. The high stability of fluoride complexes of these species makes them ideal candidates to be used as weakly coordinating anions in combination with highly reactive cations instead of conventional Lewis acid-fluoride complexes. Further, the interaction of all designed molecules with methane is investigated. All studied acids form stable pentavalent-carbon complexes with methane. In addition, interactions of the strongest acid of this family with very weak bases, namely, H2, N2, carbon oxides, and noble gases were investigated; it is demonstrated that this compound can form considerably stable complexes with the aforementioned molecules. To the best of our knowledge, carbonyl and nitrogen complexes of this species are the first hypothetical four-coordinated carbonyl and nitrogen complexes of aluminum. The nature of bonding in these systems is studied in detail by various bonding analysis approaches.

  12. The design and construction of a solid state femtosecond laser system and its application to chemistry

    CERN Document Server

    Tompkins, R J

    1999-01-01

    have also been successfully tackled and both the x-ray yield and output spectrum have been measured. Future experiments designed to measure x-ray diffraction from liquid water are also presented. This thesis outlines the design and construction of an amplified ultrashort pulse femtosecond laser system specifically for use as a tool for the analysis of chemical and biochemical systems. A summary of the problems associated with such a laser system and a stage by stage description of the design will be given along with a selection of experimental results aimed at emphasising the versatility of the system. Three separate experimental arrangements have been constructed for use with the laser system, all of which can be run at the same time: pump-probe transient absorption spectroscopy using a 400nm pump, and a white-light continuum probe, using 4% of the laser output, photon echo and transient grating spectroscopy, again using 4% of the laser output and ultrashort x-ray production using a novel liquid jet target f...

  13. Principles in sampling design, lessons, and recommendations from a multi-year, multi-port surveillance program in Lake Superior

    Science.gov (United States)

    We evaluated a pilot aquatic invasive species (AIS) early detection monitoring program in Lake Superior that was designed to detect newly-introduced fishes. We established survey protocols for three major ports (Duluth-Superior, Sault Ste. Marie, Thunder Bay), and designed an ada...

  14. Recommender Systems for Learning

    CERN Document Server

    Manouselis, Nikos; Verbert, Katrien; Duval, Erik

    2013-01-01

    Technology enhanced learning (TEL) aims to design, develop and test sociotechnical innovations that will support and enhance learning practices of both individuals and organisations. It is therefore an application domain that generally covers technologies that support all forms of teaching and learning activities. Since information retrieval (in terms of searching for relevant learning resources to support teachers or learners) is a pivotal activity in TEL, the deployment of recommender systems has attracted increased interest. This brief attempts to provide an introduction to recommender systems for TEL settings, as well as to highlight their particularities compared to recommender systems for other application domains.

  15. Interfacial Chemistry and the Design of Solid-Phase Nucleic Acid Hybridization Assays Using Immobilized Quantum Dots as Donors in Fluorescence Resonance Energy Transfer

    OpenAIRE

    Krull, Ulrich J.; W. Russ Algar

    2011-01-01

    The use of quantum dots (QDs) as donors in fluorescence resonance energy transfer (FRET) offer several advantages for the development of multiplexed solid-phase QD-FRET nucleic acid hybridization assays. Designs for multiplexing have been demonstrated, but important challenges remain in the optimization of these systems. In this work, we identify several strategies based on the design of interfacial chemistry for improving sensitivity, obtaining lower limits of detection (LOD) and enabling th...

  16. Molecular Model Design and Quantum Chemistry Calculation of Cluster B4N4

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The B4N4 configurations were designed by using the molecular figure software. The full geometry optimization and harmonic vibration frequency analysis were performed at the 6-31G(d) level using density functional theory B3LYP method, which indicates that the five isomers are stationary points on the potential energy surface of B4N4 molecules. The geometry structure, frontier molecular orbital (FMO) and mulliken population have been analyzed. The bonding properties and hybrid type were also discussed in detail, showing the addition of hydro- gen atoms to boron or nitrogen atom would increase the stabilities of the BN clusters.

  17. Designing a flashcard with knowledge pills for learning to solve chemistry exercises

    Science.gov (United States)

    Cancela, Angeles; Sanchez, Angel; Maceiras, Rocio

    2012-08-01

    Nowadays, universities tend to promote more learner-centred learning, creating a more interactive and motivational environment for students and teachers. This paper describes an expanded framework to help chemical educators to construct a quiz for solution of chemical exercises in their courses. The novelty of this contribution is that the proposed tool combines a flashcards-based method with knowledge pills. The framework has three levels: definition of problem for a teacher; the quiz; use of the quiz for the student. The tool could provide predefined or automatically generated exercises of chemicals. Students could practise where and whenever they like via the Internet. Theirs answers would be registered automatically by the tool and if the students have doubts about any of the questions, they can see a knowledge pill with a teacher explanation about the solution of the exercise. Moreover, they would be able to check their scores from the tests. Once the flashcards were designed and produced, the opinions of other lecturers and students about them were considered. Both groups considered that the tool could be useful to improve the students' learning process. For future work, this design will be used with the students and its effectiveness will be analysed.

  18. Design and Evaluation of Digital Assignments on Research Experiments within Food Chemistry

    Science.gov (United States)

    Diederen, Julia; Gruppen, Harry; Hartog, Rob; Voragen, Alphons G. J.

    2006-10-01

    Laboratory classes are regarded as an important learning activity, but they also have shortcomings: laboratory classes are often an inefficient learning activity for students and often do not sufficiently support students in developing research specific cognitive skills. It is hypothesized that some of such skills can be achieved more effectively with digital assignments than with laboratory classes. Therefore, three digital assignments have been designed, developed and evaluated. The assignments have three goals: (1) providing a situation in which students can practice research specific cognitive skills and (2) offering a research method which students can also use in a real laboratory situation and (3) providing the possibility to come across a number of common pitfalls. The assignments are described in detail. Results of a first evaluation of the use of the assignments indicate that the students consider the assignments challenging and valuable. The examination results demonstrate that students are quite capable of making a research design. Although students indicate to have learned a useful research method, students do not apply the method in the laboratory classes.

  19. Design and Evaluation of Digital Learning Material to Support Acquisition of Quantitative Problem-Solving Skills within Food Chemistry

    Science.gov (United States)

    Diederen, Julia; Gruppen, Harry; Hartog, Rob; Voragen, Alphons G. J.

    2005-01-01

    One of the modules in the course Food Chemistry at Wageningen University (Wageningen, The Netherlands) focuses on quantitative problem-solving skills related to chemical reactions. The intended learning outcomes of this module are firstly, to be able to translate practical food chemistry related problems into mathematical equations and to solve…

  20. Multiphysics modelling, quantum chemistry and risk analysis for corrosion inhibitor design and lifetime prediction.

    Science.gov (United States)

    Taylor, C D; Chandra, A; Vera, J; Sridhar, N

    2015-01-01

    Organic corrosion inhibitors can provide an effective means to extend the life of equipment in aggressive environments, decrease the environmental, economic, health and safety risks associated with corrosion failures and enable the use of low cost steels in place of corrosion resistant alloys. To guide the construction of advanced models for the design and optimization of the chemical composition of organic inhibitors, and to develop predictive tools for inhibitor performance as a function of alloy and environment, a multiphysics model has been constructed following Staehle's principles of "domains and microprocesses". The multiphysics framework provides a way for science-based modelling of the various phenomena that impact inhibitor efficiency, including chemical thermodynamics and speciation, oil/water partitioning, effect of the inhibitor on multiphase flow, surface adsorption and self-assembled monolayer formation, and the effect of the inhibitor on cathodic and anodic reaction pathways. The fundamental tools required to solve the resulting modelling from a first-principles perspective are also described. Quantification of uncertainty is significant to the development of lifetime prediction models, due to their application for risk management. We therefore also discuss how uncertainty analysis can be coupled with the first-principles approach laid out in this paper.

  1. Design, synthesis, and anticancer activity of novel berberine derivatives prepared via CuAAC "click" chemistry as potential anticancer agents.

    Science.gov (United States)

    Jin, Xin; Yan, Tian-Hua; Yan, Lan; Li, Qian; Wang, Rui-Lian; Hu, Zhen-Lin; Jiang, Yuan-Ying; Sun, Qing-Yan; Cao, Yong-Bing

    2014-01-01

    A series of novel derivatives of phenyl-substituted berberine triazolyls has been designed and synthesized via copper-catalyzed azide-alkyne cycloaddition click chemistry in an attempt to develop antitumor agents. All of the compounds were evaluated for anticancer activity against a panel of three human cancer cell lines, including MCF-7 (breast), SW-1990 (pancreatic), and SMMC-7721 (liver) and the noncancerous human umbilical vein endothelial cell (HUVEC) cell lines. The results indicated that most of the compounds displayed notable anticancer activities against the MCF-7 cells compared with berberine. Among these derivatives, compound 16 showed the most potent inhibitory activity against the SW-1990 and SMMC-7721 cell lines, with half-maximal inhibitory concentration (IC50) values of 8.54±1.97 μM and 11.87±1.83 μM, respectively. Compound 36 exhibited the most potent inhibitory activity against the MCF-7 cell line, with an IC50 value of 12.57±1.96 μM. Compound 16 and compound 36 exhibited low cytotoxicity in the HUVEC cell line, with IC50 values of 25.49±3.24 μM and 30.47±3.47 μM. Furthermore, compounds 14, 15, 16, 17, 18, 32, and 36 exhibited much better selectivity than berberine toward the normal cell line HUVEC.

  2. Physics and chemistry-driven artificial neural network for predicting bioactivity of peptides and proteins and their design.

    Science.gov (United States)

    Huang, Ri-Bo; Du, Qi-Shi; Wei, Yu-Tuo; Pang, Zong-Wen; Wei, Hang; Chou, Kuo-Chen

    2009-02-07

    Predicting the bioactivity of peptides and proteins is an important challenge in drug development and protein engineering. In this study we introduce a novel approach, the so-called "physics and chemistry-driven artificial neural network (Phys-Chem ANN)", to deal with such a problem. Unlike the existing ANN approaches, which were designed under the inspiration of biological neural system, the Phys-Chem ANN approach is based on the physical and chemical principles, as well as the structural features of proteins. In the Phys-Chem ANN model the "hidden layers" are no longer virtual "neurons", but real structural units of proteins and peptides. It is a hybridization approach, which combines the linear free energy concept of quantitative structure-activity relationship (QSAR) with the advanced mathematical technique of ANN. The Phys-Chem ANN approach has adopted an iterative and feedback procedure, incorporating both machine-learning and artificial intelligence capabilities. In addition to making more accurate predictions for the bioactivities of proteins and peptides than is possible with the traditional QSAR approach, the Phys-Chem ANN approach can also provide more insights about the relationship between bioactivities and the structures involved than the ANN approach does. As an example of the application of the Phys-Chem ANN approach, a predictive model for the conformational stability of human lysozyme is presented.

  3. Constitutional dynamic chemistry: bridge from supramolecular chemistry to adaptive chemistry.

    Science.gov (United States)

    Lehn, Jean-Marie

    2012-01-01

    Supramolecular chemistry aims at implementing highly complex chemical systems from molecular components held together by non-covalent intermolecular forces and effecting molecular recognition, catalysis and transport processes. A further step consists in the investigation of chemical systems undergoing self-organization, i.e. systems capable of spontaneously generating well-defined functional supramolecular architectures by self-assembly from their components, thus behaving as programmed chemical systems. Supramolecular chemistry is intrinsically a dynamic chemistry in view of the lability of the interactions connecting the molecular components of a supramolecular entity and the resulting ability of supramolecular species to exchange their constituents. The same holds for molecular chemistry when the molecular entity contains covalent bonds that may form and break reversibility, so as to allow a continuous change in constitution by reorganization and exchange of building blocks. These features define a Constitutional Dynamic Chemistry (CDC) on both the molecular and supramolecular levels.CDC introduces a paradigm shift with respect to constitutionally static chemistry. The latter relies on design for the generation of a target entity, whereas CDC takes advantage of dynamic diversity to allow variation and selection. The implementation of selection in chemistry introduces a fundamental change in outlook. Whereas self-organization by design strives to achieve full control over the output molecular or supramolecular entity by explicit programming, self-organization with selection operates on dynamic constitutional diversity in response to either internal or external factors to achieve adaptation.The merging of the features: -information and programmability, -dynamics and reversibility, -constitution and structural diversity, points to the emergence of adaptive and evolutive chemistry, towards a chemistry of complex matter.

  4. Exploring Strong Interactions in Proteins with Quantum Chemistry and Examples of Their Applications in Drug Design.

    Directory of Open Access Journals (Sweden)

    Neng-Zhong Xie

    Full Text Available Three strong interactions between amino acid side chains (salt bridge, cation-π, and amide bridge are studied that are stronger than (or comparable to the common hydrogen bond interactions, and play important roles in protein-protein interactions.Quantum chemical methods MP2 and CCSD(T are used in calculations of interaction energies and structural optimizations.The energies of three types of amino acid side chain interactions in gaseous phase and in aqueous solutions are calculated using high level quantum chemical methods and basis sets. Typical examples of amino acid salt bridge, cation-π, and amide bridge interactions are analyzed, including the inhibitor design targeting neuraminidase (NA enzyme of influenza A virus, and the ligand binding interactions in the HCV p7 ion channel. The inhibition mechanism of the M2 proton channel in the influenza A virus is analyzed based on strong amino acid interactions.(1 The salt bridge interactions between acidic amino acids (Glu- and Asp- and alkaline amino acids (Arg+, Lys+ and His+ are the strongest residue-residue interactions. However, this type of interaction may be weakened by solvation effects and broken by lower pH conditions. (2 The cation- interactions between protonated amino acids (Arg+, Lys+ and His+ and aromatic amino acids (Phe, Tyr, Trp and His are 2.5 to 5-fold stronger than common hydrogen bond interactions and are less affected by the solvation environment. (3 The amide bridge interactions between the two amide-containing amino acids (Asn and Gln are three times stronger than hydrogen bond interactions, which are less influenced by the pH of the solution. (4 Ten of the twenty natural amino acids are involved in salt bridge, or cation-, or amide bridge interactions that often play important roles in protein-protein, protein-peptide, protein-ligand, and protein-DNA interactions.

  5. 9 CFR 72.16 - Designated dipping stations to be approved by the Administrator, APHIS on recommendations of...

    Science.gov (United States)

    2010-01-01

    ....16 Animals and Animal Products ANIMAL AND PLANT HEALTH INSPECTION SERVICE, DEPARTMENT OF AGRICULTURE INTERSTATE TRANSPORTATION OF ANIMALS (INCLUDING POULTRY) AND ANIMAL PRODUCTS TEXAS (SPLENETIC) FEVER IN... 9 Animals and Animal Products 1 2010-01-01 2010-01-01 false Designated dipping stations to...

  6. Design and Implementation of News Recommendation System%新闻推荐系统的设计与实现∗

    Institute of Scientific and Technical Information of China (English)

    付艳欣

    2016-01-01

    A news recommendation system is designed and implemented based on a combination of different algo⁃rithms. The system includes data storage module, pretreatment module, recommendation algorithms module, combination results module, showing results module. Recommendation algorithms module is the core of the sys⁃tem, which contains three algorithms:LDA algorithm, the semantic analysis, bipartite graph algorithm. The final recommendation result is the combination of these three results. Experiments on a real data set prove the system is more accurate compared with the single algorithm result.%设计并实现了基于组合策略的新闻推荐系统,系统包括数据存储模块、预处理模块、推荐算法模块、推荐结果综合模块、推荐结果展示模块。推荐算法模块是系统的核心部分,包含3个算法:基于LDA模型的推荐算法、词语语义分析的推荐算法、基于二部图的推荐算法,最终的推荐结果由这3种结果的组合构成。在真实数据集上验证推荐系统的准确性取得了较好的结果,将组合推荐的结果与使用单一算法的结果比较,组合算法的准确率比单一算法的准确率高。

  7. Incorporation of expert variability into breast cancer treatment recommendation in designing clinical protocol guided fuzzy rule system models.

    Science.gov (United States)

    Garibaldi, Jonathan M; Zhou, Shang-Ming; Wang, Xiao-Ying; John, Robert I; Ellis, Ian O

    2012-06-01

    It has been often demonstrated that clinicians exhibit both inter-expert and intra-expert variability when making difficult decisions. In contrast, the vast majority of computerized models that aim to provide automated support for such decisions do not explicitly recognize or replicate this variability. Furthermore, the perfect consistency of computerized models is often presented as a de facto benefit. In this paper, we describe a novel approach to incorporate variability within a fuzzy inference system using non-stationary fuzzy sets in order to replicate human variability. We apply our approach to a decision problem concerning the recommendation of post-operative breast cancer treatment; specifically, whether or not to administer chemotherapy based on assessment of five clinical variables: NPI (the Nottingham Prognostic Index), estrogen receptor status, vascular invasion, age and lymph node status. In doing so, we explore whether such explicit modeling of variability provides any performance advantage over a more conventional fuzzy approach, when tested on a set of 1310 unselected cases collected over a fourteen year period at the Nottingham University Hospitals NHS Trust, UK. The experimental results show that the standard fuzzy inference system (that does not model variability) achieves overall agreement to clinical practice around 84.6% (95% CI: 84.1-84.9%), while the non-stationary fuzzy model can significantly increase performance to around 88.1% (95% CI: 88.0-88.2%), p<0.001. We conclude that non-stationary fuzzy models provide a valuable new approach that may be applied to clinical decision support systems in any application domain.

  8. The New Color of Chemistry: Green Chemistry

    Directory of Open Access Journals (Sweden)

    Zuhal GERÇEK

    2012-01-01

    Full Text Available Green chemistry which is the new application of chemistry rules provides solutions to problems that mankind is faced with climate changes, sustainable agriculture, energy, toxics, depletion of natural sources e.g. designing new chemicals and processes that production and utilization of hazardous matters. So, it is the indispensible tool for sustainable development. Current and future chemists should consider the human health and ecological issues in their professional life. In order to provide a solution for this requirement, green chemistry rules and under standings should be primarily taken in the university curriculum and at all educational levels.

  9. Survey and analysis of research on supersonic drag-due-to-lift minimization with recommendations for wing design

    Science.gov (United States)

    Carlson, Harry W.; Mann, Michael J.

    1992-01-01

    A survey of research on drag-due-to-lift minimization at supersonic speeds, including a study of the effectiveness of current design and analysis methods was conducted. The results show that a linearized theory analysis with estimated attainable thrust and vortex force effects can predict with reasonable accuracy the lifting efficiency of flat wings. Significantly better wing performance can be achieved through the use of twist and camber. Although linearized theory methods tend to overestimate the amount of twist and camber required for a given application and provide an overly optimistic performance prediction, these deficiencies can be overcome by implementation of recently developed empirical corrections. Numerous examples of the correlation of experiment and theory are presented to demonstrate the applicability and limitations of linearized theory methods with and without empirical corrections. The use of an Euler code for the estimation of aerodynamic characteristics of a twisted and cambered wing and its application to design by iteration are discussed.

  10. Using an innovative combination of quality-by-design and green analytical chemistry approaches for the development of a stability indicating UHPLC method in pharmaceutical products.

    Science.gov (United States)

    Boussès, Christine; Ferey, Ludivine; Vedrines, Elodie; Gaudin, Karen

    2015-11-10

    An innovative combination of green chemistry and quality by design (QbD) approach is presented through the development of an UHPLC method for the analysis of the main degradation products of dextromethorphan hydrobromide. QbD strategy was integrated to the field of green analytical chemistry to improve method understanding while assuring quality and minimizing environmental impacts, and analyst exposure. This analytical method was thoroughly evaluated by applying risk assessment and multivariate analysis tools. After a scouting phase aimed at selecting a suitable stationary phase and an organic solvent in accordance with green chemistry principles, quality risk assessment tools were applied to determine the critical process parameters (CPPs). The effects of the CPPs on critical quality attributes (CQAs), i.e., resolutions, efficiencies, and solvent consumption were further evaluated by means of a screening design. A response surface methodology was then carried out to model CQAs as function of the selected CPPs and the optimal separation conditions were determined through a desirability analysis. Resulting contour plots enabled to establish the design space (DS) (method operable design region) where all CQAs fulfilled the requirements. An experimental validation of the DS proved that quality within the DS was guaranteed; therefore no more robustness study was required before the validation. Finally, this UHPLC method was validated using the concept of total error and was used to analyze a pharmaceutical drug product.

  11. The New Color of Chemistry: Green Chemistry

    OpenAIRE

    Zuhal GERÇEK

    2012-01-01

    Green chemistry which is the new application of chemistry rules provides solutions to problems that mankind is faced with climate changes, sustainable agriculture, energy, toxics, depletion of natural sources e.g. designing new chemicals and processes that production and utilization of hazardous matters. So, it is the indispensible tool for sustainable development. Current and future chemists should consider the human health and ecological issues in their professional life. In order to provid...

  12. The Instructional Design of the Introduction for Structural Chemistry%结构化学课程绪论部分的教学设计

    Institute of Scientific and Technical Information of China (English)

    王腾; 刘晶静; 孙宏伟; 陈兰; 孙立平; 董建

    2015-01-01

    对结构化学绪论课的教学内容进行组织和设计,旨在使学生了解结构化学的课程内容,认识结构化学的重要性,激发其学习动力,并讲授结构化学的学习方法以及学习中的注意事项,为后续的课程教学打下良好的基础。%In this article, we design and organize the introduction of structural chemistry to highlight the content and importance of the course, to motivate the students, and to show the students the way to learn as well as matters needing attention. This instructional design for the introduction of structural chemistry provides the students with a solid foundation for the subsequent teaching and learning.

  13. Uniting anion relay chemistry with Pd-mediated cross coupling: design, synthesis and evaluation of bifunctional aryl and vinyl silane linchpins.

    Science.gov (United States)

    Smith, Amos B; Kim, Won-Suk; Tong, Rongbiao

    2010-02-05

    Union of type II Anion Relay Chemistry (ARC) with Pd-induced Cross Coupling Reactions (CCR) has been achieved, in conjunction with the design, synthesis, and evaluation of a new class of bifunctional linchpins, comprising a series of vinyl silanes bearing beta- or gamma-electrophilic sites. The synthetic tactic permits both alkylation and Pd-mediated CCR of the anions derived via 1,4-silyl C(sp(2))-->O Brook Rearrangements.

  14. Recommendations for sex/gender neuroimaging research: Key principles and implications for research design, analysis and interpretation

    Directory of Open Access Journals (Sweden)

    Gina eRippon

    2014-08-01

    Full Text Available For over a decade, neuroimaging (NI technologies have had an increasing impact in the study of complex cognitive and social processes. In this emerging field of social cognitive neuroscience, a central goal should be to increase the understanding of the interaction between the neurobiology of the individual and the environment in which s/he develops and functions. The study of the relationship between sex and gender could offer a valuable example of such research. We identify here four main principles that should inform NI research. First, the principle of overlap, arising from evidence of significant overlap of female/male distributions on measures of many gendered behaviours. Second, the principle of mosaicism, arising from evidence that for both behaviour and brain, each individual manifests a complex and idiosyncratic combination of feminine and masculine characteristics. Third, the principle of contingency, arising from evidence that female/male behavioural differences are contingent on time, place, social group and context. Fourth, the principle of entanglement, arising from an awareness that the neural phenotypes that NI techniques measure are a function of the interactive and reciprocal influence of biology and environment. These important principles have emerged and become well-established over the past few decades, but their implications are often not reflected in the design and interpretation of NI sex/gender research. We therefore offer a set of guidelines for researchers to ensure that NI sex/gender research is appropriately designed and interpreted. We hope this ‘toolkit’ will also be of use to editorial boards and journal reviewers, as well as those who view, communicate and interpret such research.

  15. Sources of variability and comparability between salmonid stomach contents and isotopic analyses: study design lessons and recommendations

    Science.gov (United States)

    Vinson, M.R.; Budy, P.

    2011-01-01

    We compared sources of variability and cost in paired stomach content and stable isotope samples from three salmonid species collected in September 2001–2005 and describe the relative information provided by each method in terms of measuring diet overlap and food web study design. Based on diet analyses, diet overlap among brown trout, rainbow trout, and mountain whitefish was high, and we observed little variation in diets among years. In contrast, for sample sizes n ≥ 25, 95% confidence interval (CI) around mean δ15Ν and δ13C for the three target species did not overlap, and species, year, and fish size effects were significantly different, implying that these species likely consumed similar prey but in different proportions. Stable isotope processing costs were US$12 per sample, while stomach content analysis costs averaged US$25.49 ± $2.91 (95% CI) and ranged from US$1.50 for an empty stomach to US$291.50 for a sample with 2330 items. Precision in both δ15Ν and δ13C and mean diet overlap values based on stomach contents increased considerably up to a sample size of n = 10 and plateaued around n = 25, with little further increase in precision.

  16. Noise from high speed maglev systems: Noise sources, noise criteria, preliminary design guidelines for noise control, and recommendations for acoustical test facility for maglev research

    Science.gov (United States)

    Hanson, C. E.; Abbot, P.; Dyer, I.

    1993-01-01

    Noise levels from magnetically-levitated trains (maglev) at very high speed may be high enough to cause environmental noise impact in residential areas. Aeroacoustic sources dominate the sound at high speeds and guideway vibrations generate noticeable sound at low speed. In addition to high noise levels, the startle effect as a result of sudden onset of sound from a rapidly moving nearby maglev vehicle may lead to increased annoyance to neighbors of a maglev system. The report provides a base for determining the noise consequences and potential mitigation for a high speed maglev system in populated areas of the United States. Four areas are included in the study: (1) definition of noise sources; (2) development of noise criteria; (3) development of design guidelines; and (4) recommendations for a noise testing facility.

  17. Design recommendation for prediction of the relief cross section in case of emergency relief of foaming systems; Auslegungsempfehlung fuer die Vorhersage des Entlastungsquerschnitts bei der Notentspannung schaeumender Systeme

    Energy Technology Data Exchange (ETDEWEB)

    Schecker, J.; Friedel, L.; Surma, R. [TU Hamburg-Harburg (Germany)

    2001-09-01

    The authors recommend a combination of physically plausible sub-models for computer-supported fluidic design of the relief cross section and the retention and collecting systems. Validation is carried out by recalculation of pressure curve measurements, mass discharge and vapour concentration inside the container during relief of (foaming) hot water containing tensides and isobutanol as well as on the basis of measured values from relevant publications using the SAFIRE/Vent code (TUUHH). [German] Fuer die rechnergestuetzte stroemungstechnische Auslegung des Entlastungsquerschnitts sowie der Rueckhalte- und Auffangeinrichtungen bei unterschiedlich heftig schaeumenden Stoffgemischen wird eine Kombination von physikalisch plausiblen Untermodellen empfohlen. Die Validierung erfolgte durch Nachrechnungen von eigenen Messungen fuer den Druckverlauf, den Massenaustrag und den Dampfgehalt im Behaelter bei der Entlastung von (schaeumendem) tensid- und isobutanolhaltigem Heisswasser sowie anhand von Messwerten aus der Literatur mit Hilfe des Rechenprogramms SAFIRE/Vent (TUHH). (orig.)

  18. Chemistry and lithography

    CERN Document Server

    Okoroanyanwu, Uzodinma

    2011-01-01

    This is a unique book, combining chemistry and physics with technology and history in a way that is both enlightening and lively. No other book in the field of lithography has as much breadth. Highly recommended for anyone interested in the broad application of chemistry to lithography. --Chris Mack, Gentleman Scientist. This book provides a comprehensive treatment of the chemical phenomena in lithography in a manner that is accessible to a wide readership. The book presents topics on the optical and charged particle physics practiced in lithography, with a broader view of how the marriage bet

  19. Dynamic Combinatorial Chemistry

    DEFF Research Database (Denmark)

    Lisbjerg, Micke

    This thesis is divided into seven chapters, which can all be read individually. The first chapter, however, contains a general introduction to the chemistry used in the remaining six chapters, and it is therefore recommended to read chapter one before reading the other chapters. Chapter 1...... is a general introductory chapter for the whole thesis. The history and concepts of dynamic combinatorial chemistry are described, as are some of the new and intriguing results recently obtained. Finally, the properties of a broad range of hexameric macrocycles are described in detail. Chapter 2 gives...

  20. Colour Chemistry

    Science.gov (United States)

    Griffiths, J.; Rattee, I. D.

    1973-01-01

    Discusses the course offerings in pure color chemistry at two universities and the three main aspects of study: dyestuff chemistry, color measurement, and color application. Indicates that there exists a constant challenge to ingenuity in the subject discipline. (CC)

  1. Chemistry Dashboard

    Science.gov (United States)

    The Chemistry Dashboard is part of a suite of dashboards developed by EPA to help evaluate the safety of chemicals. The Chemistry Dashboard provides access to a variety of information on over 700,000 chemicals currently in use.

  2. Chemistry Notes

    Science.gov (United States)

    School Science Review, 1976

    1976-01-01

    Described are eight chemistry experiments and demonstrations applicable to introductory chemistry courses. Activities include: measure of lattice enthalpy, Le Chatelier's principle, decarboxylation of soap, use of pocket calculators in pH measurement, and making nylon. (SL)

  3. Biophysical chemistry.

    Science.gov (United States)

    Häussinger, Daniel; Pfohl, Thomas

    2010-01-01

    Biophysical chemistry at the Department of Chemistry, University of Basel, covers the NMR analysis of protein-protein interaction using paramagnetic tags and sophisticated microscopy techniques investigating the dynamics of biological matter.

  4. Heterocyclic chemistry

    OpenAIRE

    Hemming, Karl

    2011-01-01

    Recent progress in the synthesis of heterocyclic compounds is presented\\ud 2010 offered highlights in pericyclic chemistry, particularly 1,3-dipolar cycloaddition chemistry, asymmetric synthesis, gold catalysis, organocatalysis, hydroamination, C–H activation and multicomponent reactions.

  5. Invited review: Recommendations for reporting intervention studies on reproductive performance in dairy cattle: Improving design, analysis, and interpretation of research on reproduction.

    Science.gov (United States)

    Lean, Ian J; Lucy, Matthew C; McNamara, John P; Bradford, Barry J; Block, Elliot; Thomson, Jennifer M; Morton, John M; Celi, Pietro; Rabiee, Ahmad R; Santos, José E P; Thatcher, William W; LeBlanc, Stephen J

    2016-01-01

    Abundant evidence from the medical, veterinary, and animal science literature demonstrates that there is substantial room for improvement of the clarity, completeness, and accuracy of reporting of intervention studies. More rigorous reporting guidelines are needed to improve the quality of data available for use in comparisons of outcomes (or meta-analyses) of multiple studies. Because of the diversity of factors that affect reproduction and the complexity of interactions between these, a systematic approach is required to design, conduct, and analyze basic and applied studies of dairy cattle reproduction. Greater consistency, clarity, completeness, and correctness of design and reporting will improve the value of each report and allow for greater depth of evaluation in meta-analyses. Each of these benefits will improve understanding and application of current knowledge and better identify questions that require additional modeling or primary research. The proposed guidelines and checklist will aid in the design, conduct, analysis, and reporting of intervention studies. We propose an adaptation of the REFLECT (Reporting Guidelines for Randomized Controlled Trials for Livestock and Food Safety) statement to provide guidelines and a checklist specific to reporting intervention studies in dairy cattle reproduction. Furthermore, we provide recommendations that will assist investigators to produce studies with greater internal and external validity that can more often be included in systematic reviews and global meta-analyses. Such studies will also assist the development of models to describe the physiology of reproduction.

  6. Positronium chemistry

    CERN Document Server

    Green, James

    1964-01-01

    Positronium Chemistry focuses on the methodologies, reactions, processes, and transformations involved in positronium chemistry. The publication first offers information on positrons and positronium and experimental methods, including mesonic atoms, angular correlation measurements, annihilation spectra, and statistical errors in delayed coincidence measurements. The text then ponders on positrons in gases and solids. The manuscript takes a look at the theoretical chemistry of positronium and positronium chemistry in gases. Topics include quenching, annihilation spectrum, delayed coincidence

  7. Recommendation systems in software engineering

    CERN Document Server

    Robillard, Martin P; Walker, Robert J; Zimmermann, Thomas

    2014-01-01

    With the growth of public and private data stores and the emergence of off-the-shelf data-mining technology, recommendation systems have emerged that specifically address the unique challenges of navigating and interpreting software engineering data.This book collects, structures and formalizes knowledge on recommendation systems in software engineering. It adopts a pragmatic approach with an explicit focus on system design, implementation, and evaluation. The book is divided into three parts: "Part I - Techniques" introduces basics for building recommenders in software engineering, including techniques for collecting and processing software engineering data, but also for presenting recommendations to users as part of their workflow.?"Part II - Evaluation" summarizes methods and experimental designs for evaluating recommendations in software engineering.?"Part III - Applications" describes needs, issues and solution concepts involved in entire recommendation systems for specific software engineering tasks, fo...

  8. Special Report on Lessons Learned (1985-2011). Volume 2: Handbook of Recommended Design Practices (Fire Protection and Life Safety Design Guidelines for Special Purpose Underground Structures)

    Science.gov (United States)

    2012-10-01

    because anchor, hanger and support designs derived from seismic zone requirements, commonly used by FPEs, are not adequate to counter the...polyvinyl chloride (PVC) insulation or jackets should not be used.  All power and distribution circuits should be routed in raceways or conduit... seismic shock. As discussed on the first page, when life safety is not at immediate risk the first fire protection priority in C4I UGFs is to preserve

  9. Distributed Deliberative Recommender Systems

    Science.gov (United States)

    Recio-García, Juan A.; Díaz-Agudo, Belén; González-Sanz, Sergio; Sanchez, Lara Quijano

    Case-Based Reasoning (CBR) is one of most successful applied AI technologies of recent years. Although many CBR systems reason locally on a previous experience base to solve new problems, in this paper we focus on distributed retrieval processes working on a network of collaborating CBR systems. In such systems, each node in a network of CBR agents collaborates, arguments and counterarguments its local results with other nodes to improve the performance of the system's global response. We describe D2ISCO: a framework to design and implement deliberative and collaborative CBR systems that is integrated as a part of jcolibritwo an established framework in the CBR community. We apply D2ISCO to one particular simplified type of CBR systems: recommender systems. We perform a first case study for a collaborative music recommender system and present the results of an experiment of the accuracy of the system results using a fuzzy version of the argumentation system AMAL and a network topology based on a social network. Besides individual recommendation we also discuss how D2ISCO can be used to improve recommendations to groups and we present a second case of study based on the movie recommendation domain with heterogeneous groups according to the group personality composition and a group topology based on a social network.

  10. iPads in the Science Laboratory: Experience in Designing and Implementing a Paperless Chemistry Laboratory Course

    Science.gov (United States)

    Hesser, Tiffany L.; Schwartz, Pauline M.

    2013-01-01

    In the fall of 2012, 20 General Chemistry Honors students at the University of New Haven were issued the new iPad 3 to incorporate these devices both in the classroom and the laboratory. This paper will focus on the integration of the iPad into the laboratory curriculum while creating a paperless experience, an environment where no paper would…

  11. 医学有机化学绪论课的设计%Design for introductory class medical organic chemistry

    Institute of Scientific and Technical Information of China (English)

    李爽; 王海君

    2011-01-01

    Organic chemistry is a basic course in medical college. It is significant to leam organic chemistry. The introduction of organic chemistry is the first lesson to freshmen. It is important to them for the future study. Students understood the purpose of organic chemical by introduction "what is", "what to learn", "why to leam" "how to learn" through our explaining of introduction class. Develop their interest in learning organic chemistry.%有机化学是医学高等院校开设的一门基础课,学好有机化学是非常重要的.绪论课是教学中第一课,对学生今后的学习起着重要的作用.在绪论课的设计中,通过有机化学"是什么"、"学什么"、"为什么学"和"怎么学"这几个问题的讲解使学生明确学习目的,培养他们学习有机化学的兴趣.

  12. 基于Hadoop的电子商务个性化推荐算法--以电影推荐为例%E-Commerce Personalized Recommendation Algorithm Design Based on Hadoop:Taking Move Recommendations as an Example

    Institute of Scientific and Technical Information of China (English)

    马瑞敏; 卞艺杰; 陈超; 吴慧

    2015-01-01

    以电影为推荐对象,选择了基于内容的推荐算法和基于协同过滤的推荐算法相结合的混合推荐算法,并在Hadoop平台下进行MapReduce并行化;通过线性组合的方式将两种推荐算法计算得到的电影相关性系数进行组合,实现本文系统的计算电影相关性的混合推荐算法,得到最终的电影相关性矩阵,构建电影关系网;最后对本文的提出的新型混合推荐算法工作模式进行了测试分析,证明改进方案具有良好的推荐精度。%This paper implements recommendation algorithm based on Item collaborative filtering recommendation algorithm and content-based parallelization, and uses the hybrid recommendation algorithm based on these two complementary recommendation algorithm for project-related calculations, and accesses network of the projects’ relationships, namely the correlation coefficient matrix of each project. Then we do the relevant test analysis to the improved algorithm.

  13. Modeling individual differences in randomized experiments using growth models: Recommendations for design, statistical analysis and reporting of results of internet interventions

    Directory of Open Access Journals (Sweden)

    Hugo Hesser

    2015-05-01

    Full Text Available Growth models (also known as linear mixed effects models, multilevel models, and random coefficients models have the capability of studying change at the group as well as the individual level. In addition, these methods have documented advantages over traditional data analytic approaches in the analysis of repeated-measures data. These advantages include, but are not limited to, the ability to incorporate time-varying predictors, handle dependence among repeated observations in a very flexible manner, and to provide accurate estimates with missing data under fairly unrestrictive missing data assumptions. The flexibility of the growth curve modeling approach to the analysis of change makes it the preferred choice in the evaluation of direct, indirect and moderated intervention effects. Although offering many benefits, growth models present challenges in terms of design, analysis and reporting of results. This paper provides a nontechnical overview of growth models in the analysis of change in randomized experiments and advocates for their use in the field of internet interventions. Practical recommendations for design, analysis and reporting of results from growth models are provided.

  14. A Flexible Electronic Commerce Recommendation System

    Science.gov (United States)

    Gong, Songjie

    Recommendation systems have become very popular in E-commerce websites. Many of the largest commerce websites are already using recommender technologies to help their customers find products to purchase. An electronic commerce recommendation system learns from a customer and recommends products that the customer will find most valuable from among the available products. But most recommendation methods are hard-wired into the system and they support only fixed recommendations. This paper presented a framework of flexible electronic commerce recommendation system. The framework is composed by user model interface, recommendation engine, recommendation strategy model, recommendation technology group, user interest model and database interface. In the recommender strategy model, the method can be collaborative filtering, content-based filtering, mining associate rules method, knowledge-based filtering method or the mixed method. The system mapped the implementation and demand through strategy model, and the whole system would be design as standard parts to adapt to the change of the recommendation strategy.

  15. Computational chemistry

    OpenAIRE

    2000-01-01

    Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize award to John Pople and Walter Kohn in 1998 highlighted the importance of these advances in computational chemistry. With massively parallel computers ...

  16. Organic chemistry

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2003-08-15

    This book with sixteen chapter explains organic chemistry on linkage isomerism such as alkane, cycloalkane, alkene, aromatic compounds, stereo selective isomerization, aromatic compounds, stereo selective isomerization, organic compounds, stereo selective isomerization, organic halogen compound, alcohol, ether, aldehyde and ketone, carboxylic acid, dicarboxylic acid, fat and detergent, amino, carbohydrate, amino acid and protein, nucleotide and nucleic acid and spectroscopy, a polymer and medical chemistry. Each chapter has introduction structure and characteristic and using of organic chemistry.

  17. Bioinorganic Chemistry

    OpenAIRE

    Bertini, Ivano; Gray, Harry B.; Lippard, Stephen J.; Valentine, Joan Selverstone

    1994-01-01

    This book covers material that could be included in a one-quarter or one-semester course in bioinorganic chemistry for graduate students and advanced undergraduate students in chemistry or biochemistry. We believe that such a course should provide students with the background required to follow the research literature in the field. The topics were chosen to represent those areas of bioinorganic chemistry that are mature enough for textbook presentation. Although each chapter presents material...

  18. Green chemistry: principles and practice.

    Science.gov (United States)

    Anastas, Paul; Eghbali, Nicolas

    2010-01-01

    Green Chemistry is a relatively new emerging field that strives to work at the molecular level to achieve sustainability. The field has received widespread interest in the past decade due to its ability to harness chemical innovation to meet environmental and economic goals simultaneously. Green Chemistry has a framework of a cohesive set of Twelve Principles, which have been systematically surveyed in this critical review. This article covers the concepts of design and the scientific philosophy of Green Chemistry with a set of illustrative examples. Future trends in Green Chemistry are discussed with the challenge of using the Principles as a cohesive design system (93 references).

  19. Research of intelligent recommendation for mobile reading

    Science.gov (United States)

    Li, Qu

    2013-07-01

    Mobile reading is the trend of current publishing industry. Intelligent Recommendation system is useful and profitable for mobile reading platforms. Currently, intelligent recommendation systems mainly focus on news recommendation or production recommendation in e-commerce. In this paper, we designed and implemented an intelligent recommendation system based on slope one algorithm. Results show that our algorithm can help the users to find their interested books and thus greatly improve the income of mobile reading platform.

  20. Design of Interferometric Data Format Based on CCSDS Recommendations%基于CCSDS建议的干涉测量数据格式设计

    Institute of Scientific and Technical Information of China (English)

    刘友永; 王鹏毅; 郭肃丽

    2011-01-01

    There are numerous formats of VLBI observation data at the moment. This paper analyzes the strengths and weaknesses of the mainstream ADOR data exchange formats following description of the required data types and relevant information for ADOR interferometric measurement. Then, a preliminary interferometric data format design is proposed based on raw ADOR data exchange format recommended by CCSDS. With a scientific and concise layout and containing adequate information including signal source, observation site and observation process, the designed format is an ideal candidate for international ADOR observation data exchange format.%针对当前VLBI(甚长基线干涉测量)观测数据格式不统一的问题,介绍了进行△DOR(双差分单向测距)干涉测量所必需的数据类型和相关信息,分析了当前几种主流的△DOR数据交换格式的优缺点和可能性,并根据CCSDS(空间数据系统咨询委员会)建议的△DOR原始数据交换格式对干涉测量数据格式进行了初步设计.结果表明,该数据格式科学、简洁,包含了丰富的信源、测站和观测过程等信息,适用于作为国际△DOR观测数据交换格式的标准.

  1. Experimental design a chemometric approach

    CERN Document Server

    Deming, SN

    1987-01-01

    Now available in a paperback edition is a book which has been described as ``...an exceptionally lucid, easy-to-read presentation... would be an excellent addition to the collection of every analytical chemist. I recommend it with great enthusiasm.'' (Analytical Chemistry). Unlike most current textbooks, it approaches experimental design from the point of view of the experimenter, rather than that of the statistician. As the reviewer in `Analytical Chemistry' went on to say: ``Deming and Morgan should be given high praise for bringing the principles of experimental design to the level of the p

  2. Interfacial chemistry and the design of solid-phase nucleic acid hybridization assays using immobilized quantum dots as donors in fluorescence resonance energy transfer.

    Science.gov (United States)

    Algar, W Russ; Krull, Ulrich J

    2011-01-01

    The use of quantum dots (QDs) as donors in fluorescence resonance energy transfer (FRET) offer several advantages for the development of multiplexed solid-phase QD-FRET nucleic acid hybridization assays. Designs for multiplexing have been demonstrated, but important challenges remain in the optimization of these systems. In this work, we identify several strategies based on the design of interfacial chemistry for improving sensitivity, obtaining lower limits of detection (LOD) and enabling the regeneration and reuse of solid-phase QD-FRET hybridization assays. FRET-sensitized emission from acceptor dyes associated with hybridization events at immobilized QD donors provides the analytical signal in these assays. The minimization of active sensing area reduces background from QD donor PL and allows the resolution of smaller amounts of acceptor emission, thus lowering the LOD. The association of multiple acceptor dyes with each hybridization event can enhance FRET efficiency, thereby improving sensitivity. Many previous studies have used interfacial protein layers to generate selectivity; however, transient destabilization of these layers is shown to prevent efficient regeneration. To this end, we report a protein-free interfacial chemistry and demonstrate the specific detection of as little as 2 pmol of target, as well as an improved capacity for regeneration.

  3. Significant steps in the evolution of analytical chemistry--is the today's analytical chemistry only chemistry?

    Science.gov (United States)

    Karayannis, Miltiades I; Efstathiou, Constantinos E

    2012-12-15

    In this review the history of chemistry and specifically the history and the significant steps of the evolution of analytical chemistry are presented. In chronological time spans, covering the ancient world, the middle ages, the period of the 19th century, and the three evolutional periods, from the verge of the 19th century to contemporary times, it is given information for the progress of chemistry and analytical chemistry. During this period, analytical chemistry moved gradually from its pure empirical nature to more rational scientific activities, transforming itself to an autonomous branch of chemistry and a separate discipline. It is also shown that analytical chemistry moved gradually from the status of exclusive serving the chemical science, towards serving, the environment, health, law, almost all areas of science and technology, and the overall society. Some recommendations are also directed to analytical chemistry educators concerning the indispensable nature of knowledge of classical analytical chemistry and the associated laboratory exercises and to analysts, in general, why it is important to use the chemical knowledge to make measurements on problems of everyday life.

  4. 基于专家系统的个性化推荐系统的设计与实现%The Design and Implementation of E-commerce Recommended System Based on Experts Recommend

    Institute of Scientific and Technical Information of China (English)

    郭青; 孙健

    2016-01-01

    随着互联网及物流运输行业的快速发展,越来越多的人选择在网上挑选服饰类商品。基于服饰类商品具有重复购买率低、搭配性强、受当季流行因素影响大等特点,提出了一种基于协同过滤与专家推荐的混合推荐策略,在为商品引入流行因子的基础之上,为用户提供了一种更为个性化、时尚化的推荐结果。由于业务系统涵盖了海量的商品及用户数据,单机计算系统难以满足推荐系统对计算资源的需求,在基于Hadoop平台的基础之上,构建了一套离线分布式推荐系统,为解决大数据应用背景下的数据计算问题提供了可行性案例。%With the rapid development of the internet and the logistics industry,more and more people choose to buy clothes on the internet.Base on the features of apparel goods,such as the low repurchase rate,the high matching requirements,the high dependence on seasonal fashion,the paper proposes a mixed recommendation strategy based on collaborative filtering and expert recommending.The new strategy recommends users with more personalized and more fashionable results by introducing fashion elements in the system.Because of the massive data of goods and users covered in the system,stand-alone operating systems are apparently unable to meet the requirements.The paper constructs a distributed oflfine computing system based on the Hadoop platform,which provides a feasible case of computing in the application of big data.

  5. The Universal Recommender

    CERN Document Server

    Kunegis, Jérôme; Umbrath, Winfried

    2009-01-01

    We describe the Universal Recommender, a recommender system for semantic datasets that generalizes domain-specific recommenders such a content-based, collaborative, social, bibliographic, lexicographic, hybrid and other recommenders. In contrast to existing recommender systems, the Universal Recommender applies to any dataset that allows a semantic representation. We describe the scalable three-stage architecture of the Universal Recommender and its application to Internet Protocol Television (IPTV). To achieve good recommendation accuracy, several novel machine learning and optimization problems are identified. We finally give a brief argument supporting the need for machine learning recommenders.

  6. Medicinal Chemistry/Pharmacology in Sophomore Organic Chemistry.

    Science.gov (United States)

    Harrison, Aline M.

    1989-01-01

    Discussed is a series of lectures designed to illustrate the use of general organic chemical principles in molecular biology, introduce current research in interdisciplinary areas to the beginner, increase interest in organic chemistry, and bridge the gap between traditional organic chemistry, biology, and the consumer. An outline is presented.…

  7. Design of Highly Selective Platinum Nanoparticle Catalysts for the Aerobic Oxidation of KA-Oil using Continuous-Flow Chemistry.

    Science.gov (United States)

    Gill, Arran M; Hinde, Christopher S; Leary, Rowan K; Potter, Matthew E; Jouve, Andrea; Wells, Peter P; Midgley, Paul A; Thomas, John M; Raja, Robert

    2016-03-01

    Highly active and selective aerobic oxidation of KA-oil to cyclohexanone (precursor for adipic acid and ɛ-caprolactam) has been achieved in high yields using continuous-flow chemistry by utilizing uncapped noble-metal (Au, Pt & Pd) nanoparticle catalysts. These are prepared using a one-step in situ methodology, within three-dimensional porous molecular architectures, to afford robust heterogeneous catalysts. Detailed spectroscopic characterization of the nature of the active sites at the molecular level, coupled with aberration-corrected scanning transmission electron microscopy, reveals that the synthetic methodology and associated activation procedures play a vital role in regulating the morphology, shape and size of the metal nanoparticles. These active centers have a profound influence on the activation of molecular oxygen for selective catalytic oxidations.

  8. Design and synthesis of multidentate ligands via metal promoted C-N bond formation processes and their coordination chemistry

    Indian Academy of Sciences (India)

    Kunal K Kamar; Amrita Saha; Sreebrata Goswami

    2002-08-01

    This presentation reports some novel examples of organic ring amination reactions via metal mediation. The organic transformations are highly regioselective and can be controlled by the proper selection of the mediator complex. The two isomeric organic ligands viz. HL1 and HL2 were isolated in their pure states by the removal of the metal ions. These were fully characterized. The ligand HL1 has low , 8.5. Upon deprotonation, it behaves as a potential bis chelating N,N,N-donors. The coordination chemistry of the HL1 ligand involving some 3-metal ions is described. Two unusual low-spin complexes of manganese(II) and iron(III) are reported. The ferric complex displayed a rhombic EPR while, the corresponding manganese compound showed a complex pattern due to hyperfine coupling. All the complexes displayed large number of redox responses. A brief mention about the future projection of this work is noted.

  9. Quantum chemistry

    CERN Document Server

    Lowe, John P

    1993-01-01

    Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom,

  10. Tourism recommendation system: empirical investigation

    OpenAIRE

    Petrevska, Biljana; Saso KOCESKI

    2012-01-01

    The paper makes an attempt to justify the necessity of implementing recommendation system which will assist tourists in identification of their ideal holiday. The proposed recommendation system based on collaborative filtering notes positive impulses in the case of Macedonia. A software module is developed being capable to generate a personalized list of favorable and tailor-made items. The research outcomes indicate that the designed national tourism web portal can provide satisfactory perfo...

  11. Introductory Chemistry

    OpenAIRE

    Baron, Mark; Gonzalez-Rodriguez, Jose; Stevens, Gary; Gray, Nathan; Atherton, Thomas; Winn, Joss

    2010-01-01

    Teaching and Learning resources for the 1st Year Introductory Chemistry course (Forensic Science). 30 credits. These are Open Educational Resources (OER), made available for re-use under a Creative Commons license.

  12. Nuclear Chemistry.

    Science.gov (United States)

    Chemical and Engineering News, 1979

    1979-01-01

    Provides a brief review of the latest developments in nuclear chemistry. Nuclear research today is directed toward increased activity in radiopharmaceuticals and formation of new isotopes by high-energy, heavy-ion collisions. (Author/BB)

  13. Materials Chemistry

    CERN Document Server

    Fahlman, Bradley D

    2011-01-01

    The 2nd edition of Materials Chemistry builds on the strengths that were recognized by a 2008 Textbook Excellence Award from the Text and Academic Authors Association (TAA). Materials Chemistry addresses inorganic-, organic-, and nano-based materials from a structure vs. property treatment, providing a suitable breadth and depth coverage of the rapidly evolving materials field. The 2nd edition continues to offer innovative coverage and practical perspective throughout. After briefly defining materials chemistry and its history, seven chapters discuss solid-state chemistry, metals, semiconducting materials, organic "soft" materials, nanomaterials, and materials characterization. All chapters have been thoroughly updated and expanded with, for example, new sections on ‘soft lithographic’ patterning, ‘click chemistry’ polymerization, nanotoxicity, graphene, as well as many biomaterials applications. The polymer and ‘soft’ materials chapter represents the largest expansion for the 2nd edition. Each ch...

  14. Green Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Collison, Melanie

    2011-05-15

    Green chemistry is the science of chemistry used in a way that will not use or create hazardous substances. Dr. Rui Resendes is working in this field at GreenCentre Canada, an offshoot of PARTEQ Innovations in Kingston, Ontario. GreenCentre's preliminary findings suggest their licensed product {sup S}witchable Solutions{sup ,} featuring 3 classes of solvents and a surfactant, may be useful in bitumen oil sands extraction.

  15. Cluster Chemistry

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    @@ Cansisting of eight scientists from the State Key Laboratory of Physical Chemistry of Solid Surfaces and Xiamen University, this creative research group is devoted to the research of cluster chemistry and creation of nanomaterials.After three-year hard work, the group scored a series of encouraging progresses in synthesis of clusters with special structures, including novel fullerenes, fullerene-like metal cluster compounds as well as other related nanomaterials, and their properties study.

  16. High-School Chemistry Teaching through Environmentally Oriented Curricula

    Science.gov (United States)

    Mandler, Daphna; Mamlok-Naaman, Rachel; Blonder, Ron; Yayon, Malka; Hofstein, Avi

    2012-01-01

    Discussions held in the chemical education community have generated a variety of reports and recommendations for reforming the chemistry curriculum. The recommendations refer to teaching chemistry in the context of real-world issues. This has been suggested as a way to enhance students' motivation. It is suggested that real-world problems…

  17. Scheme Design of Integrating the HPS in High School Chemistry Teaching%高中化学HPS教学模式实验设计

    Institute of Scientific and Technical Information of China (English)

    周青; 刘洋; 魏俊超

    2011-01-01

    HPS(History,Philosophy and Sociology of Science)教学模式是将科学史、科学哲学与科学社会学融合在教学过程中的一种新的教学模式。本文介绍了将HPS系统地运用于高中化学教学中的实验设计方案。%HPS(History,Philosophy and Sociology of Science) is a new kind educational pattern which requires the incorporation of some contents from History,Philosophy and Sociology of science into the science curricula of primary and middle schools.A scheme design about applying HPS in the secondary school chemistry teaching is introduced in this paper.

  18. Mars Aqueous Chemistry Experiment (MACE)

    Science.gov (United States)

    Benton, Clark C. (Editor)

    1995-01-01

    The concept of an aqueous-based chemical analyzer for Martian surface materials has been demonstrated to be feasible. During the processes of analysis, design, breadboarding, and most importantly, testing, it has become quite apparent that there are many challenges in implementing such a system. Nonetheless, excellent progress has been made and a number of problems which arose have been solved. The ability to conduct this work under a development environment which is separate and which precedes the project-level development has allowed us to find solutions to these implementation realities at low cost. If the instrument had been selected for a mission without this laboratory pre-project work, the costs of implementation would be much higher. In the four areas covered in Sections D, E, F, and G of this Final Report, outstanding progress has been made. There still remains the task of flight-qualifying certain of the components. This is traditionally done under the aegis of a Flight Project, but just as the concept development can be done at much lower cost when kept small and focused, so could the qualification program of critical parts benefit. We recommend, therefore, that NASA consider means of such qualifications and brass-boarding, in advance of final flight development. This is a generic recommendation, but hardware such as the Mars aqueous chemistry experiment (MACE) and other similarly-new concepts are particularly applicable. MACE now has wide versatility, in being able to reliably dispense both liquids and solids as chemical reagents to an entire suite of samples. The hardware and the experiment is much simpler than was developed for the Viking Biology instrument, yet can accomplish all the inorganic chemical measurements that the Viking desing was capable of. In addition, it is much more flexible and versatile to new experiment protocols (and reagents) than the Viking design ever could have been. MACE opens up the opportunity for many different scientific

  19. Greener Approaches to Undergraduate Chemistry Experiments.

    Science.gov (United States)

    Kirchhoff, Mary, Ed.; Ryan, Mary Ann, Ed.

    This laboratory manual introduces the idea of Green Chemistry, which is the design of chemical products and processes that reduce or eliminate the use and generation of hazardous substances. Instructional samples are included to help teachers integrate green chemistry into the college chemistry curriculum. Each laboratory includes: (1) a…

  20. Organic Chemistry Self Instructional Package 2: Methane.

    Science.gov (United States)

    Zdravkovich, V.

    This booklet, one of a series of 17 developed at Prince George's Community College, Largo, Maryland, provides an individualized, self-paced undergraduate organic chemistry instruction module designed to augment any course in organic chemistry but particularly those taught using the text "Organic Chemistry" by Morrison and Boyd. The…

  1. Hands4U: A multifaceted strategy to implement guideline-based recommendations to prevent hand eczema in health care workers: design of a randomised controlled trial and (cost effectiveness evaluation

    Directory of Open Access Journals (Sweden)

    van der Gulden Joost W

    2011-08-01

    Full Text Available Abstract Background Workers in wet work occupations have a risk for developing hand eczema. Prevention strategies exist, but compliance to the proposed recommendations is poor. Therefore, a multifaceted implementation strategy (MIS is developed to implement these recommendations to reduce hand eczema among health care workers performing wet work. Methods/Design This study is a randomised controlled trial in three university hospitals in the Netherlands. Randomisation to the control or intervention group is performed at department level. The control group receives a leaflet containing the recommendations only. The intervention group receives the MIS which consists of five parts: 1 within a department, a participatory working group is formed to identify problems with the implementation of the recommendations, to find solutions for it and implement these solutions; 2 role models will help their colleagues in performing the desired behaviour; 3 education to all workers will enhance knowledge about (the prevention of hand eczema; 4 reminders will be placed at the department reminding workers to use the recommendations; 5 workers receive the same leaflet as the control group containing the recommendations. Data are collected by questionnaires at baseline and after 3, 6, 9 and 12 months. The primary outcome measure is self-reported hand eczema. The most important secondary outcome measures are symptoms of hand eczema; actual use of the recommendations; sick leave; work productivity; and health care costs. Analyses will be performed according to the intention to treat principle. Cost-effectiveness of the MIS will be evaluated from both the societal and the employer's perspective. Discussion The prevention of hand eczema is important for the hospital environment. If the MIS has proven to be effective, a major improvement in the health of health care workers can be obtained. Results are expected in 2014. Trial registration number NTR2812

  2. Design and Research of Inorganic Chemistry Experimental Teaching Based on Green Chemical Concept%基于绿色化学理念的无机化学实验教学的设计与研究

    Institute of Scientific and Technical Information of China (English)

    张秀梅

    2012-01-01

    Green chemistry attracted much attention,not only owing to cut down experimental costs and reduce pollution,but only may turn out environmental consciousness of students.Inorganic chemistry experimental teaching was designed according to green chemistry concept.It showed in many aspects of teaching thought,teaching contents and teaching methods.Green chemistry consciousness was permeated in every aspect of the experiment teaching,and hoped to inorganic chemistry experiment could accord with the requirement of green chemistry,%绿色化学不仅能降低实验费用,减少环境污染而且可以培养学生的环保意识.因而越来越吸引人们广泛的关注,我们在绿色化学理念的导向下,从教学思想、教学内容、教学方法等方面对无机化学实验进行了设计,在实验教学的每个环节都渗透绿色意识,以期让无机化学实验符合绿色化学的要求。

  3. 医学院校图书馆 OPAC 图书智能推荐系统分析与设计%Analysis and Design of the OPAC Book Intelligent Recommendation System for Libraries in Medical Colleges and Universities

    Institute of Scientific and Technical Information of China (English)

    吕文娟; 龚佳剑

    2015-01-01

    〔Abstract〕 The paper introduces existing OPAC recommendation modules in colleges and universities.Based on characteristics of libraries in medical colleges and universities and in combination with prevailing recommendation technology, it proposes to utilize the algorithm of Mahout of Hadoop Platform to design the library intelligent recommendation system .By embedding the intelligent recommendation system into OPAC , it solves the problem of personalized recommendation and provides readers with active and intelligent personalized services .%介绍目前各高校OPAC推荐模块,基于医学院校图书馆的特点,结合目前流行的推荐技术,提出利用Hadoop平台的Mahout算法设计图书智能推荐系统。通过将智能推荐系统嵌入OPAC,解决个性化推荐问题,为读者提供主动智能化的个性服务。

  4. Computational medicinal chemistry for rational drug design: Identification of novel chemical structures with potential anti-tuberculosis activity.

    Science.gov (United States)

    Koseki, Yuji; Aoki, Shunsuke

    2014-01-01

    Tuberculosis (TB) is caused by the bacterium Mycobacterium tuberculosis and is a common infectious disease with high mortality and morbidity. The increasing prevalence of drug-resistant strains of TB presents a major public health problem. Due to the lack of effective drugs to treat these drug-resistant strains, the discovery or development of novel anti-TB drugs is important. Computer-aided drug design has become an established strategy for the identification of novel active chemicals through a combination of several drug design tools. In this review, we summarise the current chemotherapy for TB, describe attractive target proteins for the development of antibiotics against TB, and detail several computational drug design strategies that may contribute to the further identification of active chemicals for the treatment of not only TB but also other diseases.

  5. Parallel chemistry in the 21st century.

    Science.gov (United States)

    Long, Alan

    2012-09-01

    The tool chest of techniques, methodologies, and equipment for conducting parallel chemistry is larger than ever before. Improvements in the laboratory and developments in computational chemistry have enabled compound library design at the desks of medicinal chemists. This unit includes a brief background in combinatorial/parallel synthesis chemistry, along with a discussion of evolving technologies for both solid- and solution-phase chemistry. In addition, there are discussions on designing compound libraries, acquisition/procurement of compounds and/or reagents, the chemistry and equipment used for chemical production, purification, sample handling, and data analysis.

  6. [On the problem of informational support of scientific research in the field of forensic (toxicological) chemistry].

    Science.gov (United States)

    Gorbacheva, N A; Orlova, A M

    2011-01-01

    The present work was designed for the analysis of informational support of scientific research in the field of forensic (toxicological) chemistry in this country during the period preceding the collapse of the Soviet Union and in present-day Russia. The established channels of transmission of relevant information are characterized. Recommendations for the further development of the work in this sphere and its improvement are proposed.

  7. Exploring a Framework for Professional Development in Curriculum Innovation: Empowering Teachers for Designing Context-Based Chemistry Education

    Science.gov (United States)

    Stolk, Machiel J.; De Jong, Onno; Bulte, Astrid M. W.; Pilot, Albert

    2011-01-01

    Involving teachers in early stages of context-based curriculum innovations requires a professional development programme that actively engages teachers in the design of new context-based units. This study considers the implementation of a teacher professional development framework aiming to investigate processes of professional development. The…

  8. Combining designer cells and click chemistry for a one-pot four-step preparation of enantiopure beta-hydroxytriazoles

    NARCIS (Netherlands)

    Szymanski, Wiktor; Postema, Christiaan; Tarabiono, C.; Berthiol, Florian; Campbell-Verduyn, Lachlan; de Wildeman, S.; de Vries, J.G.; Feringa, B.L.; Janssen, D.B.

    2010-01-01

    The multistep catalytic process using designer cells, either added as freshly prepared suspensions or as stable lyophilized powder, and click reaction can be performed in one pot. The sequence of four reactions allows the production of both enantiomers of beta-hydroxytriazoles with high enantiomeric

  9. Polymer Chemistry

    Science.gov (United States)

    Williams, Martha; Roberson, Luke; Caraccio, Anne

    2010-01-01

    This viewgraph presentation describes new technologies in polymer and material chemistry that benefits NASA programs and missions. The topics include: 1) What are Polymers?; 2) History of Polymer Chemistry; 3) Composites/Materials Development at KSC; 4) Why Wiring; 5) Next Generation Wiring Materials; 6) Wire System Materials and Integration; 7) Self-Healing Wire Repair; 8) Smart Wiring Summary; 9) Fire and Polymers; 10) Aerogel Technology; 11) Aerogel Composites; 12) Aerogels for Oil Remediation; 13) KSC's Solution; 14) Chemochromic Hydrogen Sensors; 15) STS-130 and 131 Operations; 16) HyperPigment; 17) Antimicrobial Materials; 18) Conductive Inks Formulations for Multiple Applications; and 19) Testing and Processing Equipment.

  10. Persuasive Recommender Systems Conceptual Background and Implications

    CERN Document Server

    Yoo, Kyung-Hyan; Zanker, Markus

    2013-01-01

    Whether users are likely to accept the recommendations provided by a recommender system is of utmost importance to system designers and the marketers who implement them. By conceptualizing the advice seeking and giving relationship as a fundamentally social process, important avenues for understanding the persuasiveness of recommender systems open up. Specifically, research regarding influential factors in advice seeking relationships, which is abundant in the context of human-human relationships, can provide an important framework for identifying potential influence factors in recommender system context. This book reviews the existing literature on the factors in advice seeking relationships in the context of human-human, human-computer, and human-recommender system interactions. It concludes that many social cues that have been identified as influential in other contexts have yet to be implemented and tested with respect to recommender systems. Implications for recommender system research and design are dis...

  11. Analog series-based scaffolds: computational design and exploration of a new type of molecular scaffolds for medicinal chemistry

    Science.gov (United States)

    Dimova, Dilyana; Stumpfe, Dagmar; Hu, Ye; Bajorath, Jürgen

    2016-01-01

    Aim: Computational design of and systematic search for a new type of molecular scaffolds termed analog series-based scaffolds. Materials & methods: From currently available bioactive compounds, analog series were systematically extracted, key compounds identified and new scaffolds isolated from them. Results: Using our computational approach, more than 12,000 scaffolds were extracted from bioactive compounds. Conclusion: A new scaffold definition is introduced and a computational methodology developed to systematically identify such scaffolds, yielding a large freely available scaffold knowledge base.

  12. An update on chemistry analyzers.

    Science.gov (United States)

    Vap, L M; Mitzner, B

    1996-09-01

    This update of six chemistry analyzers available to the clinician discusses several points that should be considered prior to the purchase of equipment. General topics include how to best match an instrument to clinic needs and the indirect costs associated with instrument operation. Quality assurance recommendations are discussed and common terms are defined. Specific instrument features, principles of operation, performance, and costs are presented. The information provided offers potential purchasers an objective approach to the evaluation of a chemistry analyzer for the veterinary clinic.

  13. Principles of Chemistry (by Michael Munowitz)

    Science.gov (United States)

    Kovac, Reviewed By Jeffrey

    2000-05-01

    At a time when almost all general chemistry textbooks seem to have become commodities designed by marketing departments to offend no one, it is refreshing to find a book with a unique perspective. Michael Munowitz has written what I can only describe as a delightful chemistry book, full of conceptual insight, that uses a novel and interesting pedagogic strategy. This is a book that has much to recommend it. This is the best-written general chemistry book I have ever read. An editor with whom I have worked recently remarked that he felt his job was to help authors make their writing sing. Well, the writing in Principles of Chemistry sings with the full, rich harmonies and creative inventiveness of the King's Singers or Chanticleer. Here is the first sentence of the introduction: "Central to any understanding of the physical world is one discovery of paramount importance, a truth disarmingly simple yet profound in its implications: matter is not continuous." This is prose to be savored and celebrated. Principles of Chemistry has a distinct perspective on chemistry: the perspective of the physical chemist. The focus is on simplicity, what is common about molecules and reactions; begin with the microscopic and build bridges to the macroscopic. The author's perspective is clear from the organization of the book. After three rather broad introductory chapters, there are four chapters that develop the quantum mechanical theory of atoms and molecules, including a strong treatment of molecular orbital theory. Unlike many books, Principles of Chemistry presents the molecular orbital approach first and introduces valence bond theory later only as an approximation for dealing with more complicated molecules. The usual chapters on descriptive inorganic chemistry are absent (though there is an excellent chapter on organic and biological molecules and reactions as well as one on transition metal complexes). Instead, descriptive chemistry is integrated into the development of

  14. Gold(III) complexes in medicinal chemistry.

    Science.gov (United States)

    Maia, Pedro Ivo da Silva; Deflon, Victor M; Abram, Ulrich

    2014-09-01

    A number of gold(III) compounds has been designed with the objective of overcoming the disadvantages associated with the platinum-based drugs for cancer treatment. Compounds of a remarkable structural manifold show significant antiproliferative effects in vitro against a number of cancer cells, including cisplatin resistant ones. The target of most of them is, unlike that of cisplatin, not the DNA. Although the mechanisms of action displayed by the gold compounds in biological media are still under investigation, many studies show evidence that the cellular targets are mitochondria-based. Recent advances in gold(III) medicinal chemistry also recommend such compounds for other pharmacological applications such as the treatment of viral or parasitic diseases. The radioactive isotopes (198)Au and (199)Au present potential in radiotherapy.

  15. Smart, Sustainable, and Ecofriendly Chemical Design of Fully Bio-Based Thermally Stable Thermosets Based on Benzoxazine Chemistry.

    Science.gov (United States)

    Froimowicz, Pablo; R Arza, Carlos; Han, Lu; Ishida, Hatsuo

    2016-08-09

    A smart synthetic chemical design incorporating furfurylamine, a natural renewable amine, into a partially bio-based coumarin-containing benzoxazine is presented. The versatility of the synthetic approach is shown to be flexible and robust enough to be successful under more ecofriendly reaction conditions by replacing toluene with ethanol as the reaction solvent and even under solventless conditions. The chemical structure of this coumarin-furfurylamine-containing benzoxazine is characterized by FTIR, (1) H NMR spectroscopy and two-dimensional (1) H-(1) H nuclear Overhauser effect spectroscopy (2D (1) H-(1) H NOESY). The thermal properties of the resin toward polymerization are characterized by differential scanning calorimetry (DSC) and the thermal stability of the resulting polymers by thermogravimetric analysis (TGA). The results reveal that the furanic moiety induces a co-operative activating effect, thus lowering the polymerization temperature and also contributes to a better thermal stability of the resulting polymers. These results, in addition to those of natural renewable benzoxazine resins reviewed herein, highlight the positive and beneficial implication of designing novel bio-based polybenzoxazine and possibly other thermosets with desirable and competitive properties.

  16. Instructional design in a chemistry laboratory course: The impact of structure and aptitudes on performance and attitudes

    Science.gov (United States)

    Kozma, Robert B.

    Elements of instructional design such as explicitly stated objectives, reviews, examples, questions, and feedback were incorporated into the laboratory manual and instruction for a unit on kinetics in a college laboratory course. This treatment (high structure) was given to five sections of students (N = 109), while a laboratory manual and instructions that emphasized informational content without the use of these design strategies (low structure) was given to another five sections (N = 108) taught by the same instructors. The students receiving the additional structure scored significantly higher on a quiz, took less time to solve a set of laboratory problems, and felt more satisfied with the instruction provided. There were no differences between groups in their comfort with the knowledge acquired. There were no interactions with performance outcomes, but several occurred for attitudes, treatments, and personality measures. The more conforming the students, the more satisfied they were with the instruction in the high-structured group and the less they liked it in the low-structured group. The more motivated the students, the more they liked the instruction in the high-structure treatment, and even more in the low-structure group. There was also a complex interaction among treatment, anxiety, ability, and treatment satisfaction.

  17. Design, Synthesis and Characterization of Polyethylene-Based Macromolecular Architectures by Combining Polyhomologation with Powerful Linking Chemistry

    KAUST Repository

    Alkayal, Nazeeha

    2016-09-05

    Polyhomologation is a powerful method to prepare polyethylene-based materials with controlled molecular weight, topology and composition. This dissertation focuses on the discovery of new synthetic routes to prepare polyethylene-based macromolecular architectures by combining polyhomologation with highly orthogonal and efficient linking reactions such as Diels Alder, copper-catalyzed azide-alkyne cycloaddition (CuAAC), and Glaser. Taking advantage of functionalized polyhomologation initiators, as well as of the efficient coupling chemistry, we were able to synthesize various types of polymethylene (polyethylene)-based materials with complex architectures including linear co/terpolymers, graft terpolymers, and tadpole copolymers. In the first project, a facile synthetic route towards well-defined polymethylene-based co/terpolymers, by combining the anthracene/maleimide Diels–Alder reaction with polyhomologation, is presented. For the synthesis of diblock copolymers the following approach was applied: (a) synthesis of α-anthracene-ω-hydroxy-polymethylene by polyhomologation using tri (9 anthracene-methyl propyl ether) borane as the initiator, (b) synthesis of furan-protected-maleimide-terminated poly(ε-caprolactone) or polyethylene glycol and (c) Diels–Alder reaction between anthracene and maleimide-terminated polymers. In the case of triblock terpolymers, the α-anthracene-ω-hydroxy polymethylene was used as a macroinitiator for the ring-opening polymerization of D, L-lactide to afford an anthracene-terminated PM-b-PLA copolymer, followed by the Diels–Alder reaction with furan-protected maleimide-terminated poly (ε-caprolactone) or polyethylene glycol to give the triblock terpolymers. The synthetic methodology is general and potentially applicable to a range of polymers. The coupling reaction applied in the second project of this dissertation was copper-catalyzed “click” cycloaddition of azides and alkynes (CuAAC). Novel well-defined polyethylene

  18. Chemistry for whom? Gender awareness in teaching and learning chemistry

    Science.gov (United States)

    Andersson, Kristina

    2016-11-01

    Marie Ståhl and Anita Hussénius have defined what discourses dominate national tests in chemistry for Grade 9 in Sweden by using feminist, critical didactic perspectives. This response seeks to expand the results in Ståhl and Hussénius's article Chemistry inside an epistemological community box!—Discursive exclusions and inclusions in the Swedish national tests in chemistry, by using different facets of gender awareness. The first facet—Gender awareness in relations to the test designers' own conceptions—highlighted how the gender order where women are subordinated men becomes visible in the national tests as a consequence of the test designers internalized conceptions. The second facet—Gender awareness in relation to chemistry—discussed the hierarchy between discourses within chemistry. The third facet—Gender awareness in relation to students—problematized chemistry in relation to the students' identity formation. In summary, I suggest that the different discourses can open up new ways to interpret chemistry and perhaps dismantle the hegemonic chemistry discourse.

  19. Communication style and exercise compliance in physiotherapy (CONNECT. A cluster randomized controlled trial to test a theory-based intervention to increase chronic low back pain patients’ adherence to physiotherapists’ recommendations: study rationale, design, and methods

    Directory of Open Access Journals (Sweden)

    Lonsdale Chris

    2012-06-01

    Full Text Available Abstract Background Physical activity and exercise therapy are among the accepted clinical rehabilitation guidelines and are recommended self-management strategies for chronic low back pain. However, many back pain sufferers do not adhere to their physiotherapist’s recommendations. Poor patient adherence may decrease the effectiveness of advice and home-based rehabilitation exercises. According to self-determination theory, support from health care practitioners can promote patients’ autonomous motivation and greater long-term behavioral persistence (e.g., adherence to physiotherapists’ recommendations. The aim of this trial is to assess the effect of an intervention designed to increase physiotherapists’ autonomy-supportive communication on low back pain patients’ adherence to physical activity and exercise therapy recommendations. Methods/Design This study will be a single-blinded cluster randomized controlled trial. Outpatient physiotherapy centers (N =12 in Dublin, Ireland (population = 1.25 million will be randomly assigned using a computer-generated algorithm to either the experimental or control arm. Physiotherapists in the experimental arm (two hospitals and four primary care clinics will attend eight hours of communication skills training. Training will include handouts, workbooks, video examples, role-play, and discussion designed to teach physiotherapists how to communicate in a manner that promotes autonomous patient motivation. Physiotherapists in the waitlist control arm (two hospitals and four primary care clinics will not receive this training. Participants (N = 292 with chronic low back pain will complete assessments at baseline, as well as 1 week, 4 weeks, 12 weeks, and 24 weeks after their first physiotherapy appointment. Primary outcomes will include adherence to physiotherapy recommendations, as well as low back pain, function, and well-being. Participants will be blinded to treatment allocation, as

  20. Development and Design of Freshmen Community Recommending System%高校新生社团推荐系统的开发及设计

    Institute of Scientific and Technical Information of China (English)

    张亮; 赵娜

    2016-01-01

    Comprehensive quality of students is a key factor affecting the employment of graduates .University commu-nity is an important way of quality education by which college students can raise their awareness of career planning and pro -fessionalism .This paper focused on how college students can elect their own communities .From the user's point of view , the recommending system can effectively help users make decisions .In this paper ,the calculation of the similarity of the students ,K - Means clustering analysis and recruit indices were combined to obtain the recommended ordering value of com -munity ,which was then recommended to freshmen .The system can provide community service for freshmen .%高校学生的综合素质是影响高校毕业生就业的一个关键因素,高校社团是素质教育的一个重要途径,可以提高高校学生职业规划意识和职业素养。如何让新入学的高校新生选择合适的社团,是本文需要研究解决的问题。从用户的角度出发,推荐系统可有效地帮助用户做出决策。本文把学生的相似度计算、K -中心点算法聚类分析以及招收指数结合在一起,最终得到社团的推荐排序值,并将其推荐给新生用户。本系统能够实现为新生推荐社团服务,具有一定的应用价值。

  1. Organic Chemistry in Action! What Is the Reaction?

    Science.gov (United States)

    O'Dwyer, Anne; Childs, Peter

    2015-01-01

    The "Organic Chemistry in Action!" ("OCIA!") program is a set of teaching resources designed to facilitate the teaching and learning of introductory level organic chemistry. The "OCIA!" program was developed in collaboration with practicing and experienced chemistry teachers, using findings from Chemistry Education…

  2. Filling a Plastic Bag with Carbon Dioxide: A Student-Designed Guided-Inquiry Lab for Advanced Placement and College Chemistry Courses

    Science.gov (United States)

    Lanni, Laura M.

    2014-01-01

    A guided-inquiry lab, suitable for first-year general chemistry or high school advanced placement chemistry, is presented that uses only inexpensive, store-bought materials. The reaction of sodium bicarbonate (baking soda) with aqueous acetic acid (vinegar), under the constraint of the challenge to completely fill a sealable plastic bag with the…

  3. TOURISM RECOMMENDATION SYSTEM: EMPIRICAL INVESTIGATION

    Directory of Open Access Journals (Sweden)

    Biljana PETREVSKA

    2012-12-01

    Full Text Available The paper makes an attempt to justify the necessity of implementing recommendation system which will assist tourists in identification of their ideal holiday. The proposed recommendation system based on collaborative filtering notes positive impulses in the case of Macedonia. A software module is developed being capable to generate a personalized list of favorable and tailor-made items. The research outcomes indicate that the designed national tourism web portal can provide satisfactory performance and may be of high importance to all key-tourism actors in the process of identifying measures necessary for creating competitive tourism product.

  4. Toward Consistent Terminology for Cyclohexane Conformers in Introductory Organic Chemistry

    Science.gov (United States)

    Nelson, Donna J.; Brammer, Christopher N.

    2011-01-01

    Recommended changes in use of cyclohexane conformers and their nomenclature will remedy inconsistencies in cyclohexane conformers and their nomenclature that exist across currently used organic chemistry textbooks. These inconsistencies prompted this logical analysis and the resulting recommendations. Recommended conformer names are "chair",…

  5. Trust for intelligent recommendation

    CERN Document Server

    Bhuiyan, Touhid

    2013-01-01

    Recommender systems are one of the recent inventions to deal with the ever-growing information overload in relation to the selection of goods and services in a global economy. Collaborative Filtering (CF) is one of the most popular techniques in recommender systems. The CF recommends items to a target user based on the preferences of a set of similar users known as the neighbors, generated from a database made up of the preferences of past users. In the absence of these ratings, trust between the users could be used to choose the neighbor for recommendation making. Better recommendations can b

  6. Using Art-Based Chemistry Activities to Improve Students' Conceptual Understanding in Chemistry

    Science.gov (United States)

    Danipog, Dennis L.; Ferido, Marlene B.

    2011-01-01

    This study aimed to determine the effects of art-based chemistry activities (ABCA) on high school students' conceptual understanding in chemistry. The study used the pretest-posttest control group design. A total of 64 third-year high school students from two different chemistry classes participated in the study. One class was exposed to art-based…

  7. Understanding the Impact of a General Chemistry Course on Students' Transition to Organic Chemistry

    Science.gov (United States)

    Collins-Webb, Alexandra; Jeffery, Kathleen A.; Sweeder, Ryan D.

    2016-01-01

    The move from general chemistry to organic chemistry can be a challenge for students as it often involves a transition from quantitatively-oriented to mechanistically-oriented thinking. This study found that the design of the general chemistry course can change the student experience of this transition as assessed by a reflective survey. The…

  8. Puzzling through General Chemistry: A Light-Hearted Approach to Engaging Students with Chemistry Content

    Science.gov (United States)

    Boyd, Susan L.

    2007-01-01

    Several puzzles are designed to be used by chemistry students as learning tools and teach them basic chemical concepts. The topics of the puzzles are based on the chapters from Chemistry, The Central Science used in general chemistry course and the puzzles are in various forms like crosswords, word searches, number searches, puzzles based on…

  9. Computational chemistry

    Science.gov (United States)

    Arnold, J. O.

    1987-01-01

    With the advent of supercomputers, modern computational chemistry algorithms and codes, a powerful tool was created to help fill NASA's continuing need for information on the properties of matter in hostile or unusual environments. Computational resources provided under the National Aerodynamics Simulator (NAS) program were a cornerstone for recent advancements in this field. Properties of gases, materials, and their interactions can be determined from solutions of the governing equations. In the case of gases, for example, radiative transition probabilites per particle, bond-dissociation energies, and rates of simple chemical reactions can be determined computationally as reliably as from experiment. The data are proving to be quite valuable in providing inputs to real-gas flow simulation codes used to compute aerothermodynamic loads on NASA's aeroassist orbital transfer vehicles and a host of problems related to the National Aerospace Plane Program. Although more approximate, similar solutions can be obtained for ensembles of atoms simulating small particles of materials with and without the presence of gases. Computational chemistry has application in studying catalysis, properties of polymers, all of interest to various NASA missions, including those previously mentioned. In addition to discussing these applications of computational chemistry within NASA, the governing equations and the need for supercomputers for their solution is outlined.

  10. Atomic-Scale Design of Iron Fischer-Tropsch Catalysts: A Combined Computational Chemistry, Experimental, and Microkinetic Modeling Approach

    Energy Technology Data Exchange (ETDEWEB)

    Manos Mavrikakis; James A. Dumesic; Rahul P. Nabar

    2006-09-29

    Work continued on the development of a microkinetic model of Fischer-Tropsch synthesis (FTS) on supported and unsupported Fe catalysts. The following aspects of the FT mechanism on unsupported iron catalysts were investigated on during this third year: (1) the collection of rate data in a Berty CSTR reactor based on sequential design of experiments; (2) CO adsorption and CO-TPD for obtaining the heat of adsorption of CO on polycrystalline iron; and (3) isothermal hydrogenation (IH) after Fischer Tropsch reaction to identify and quantify surface carbonaceous species. Rates of C{sub 2+} formation on unsupported iron catalysts at 220 C and 20 atm correlated well to a Langmuir-Hinshelwood type expression, derived assuming carbon hydrogenation to CH and OH recombination to water to be rate-determining steps. From desorption of molecularly adsorbed CO at different temperatures the heat of adsorption of CO on polycrystalline iron was determined to be 100 kJ/mol. Amounts and types of carbonaceous species formed after FT reaction for 5-10 minutes at 150, 175, 200 and 285 C vary significantly with temperature. Mr. Brian Critchfield completed his M.S. thesis work on a statistically designed study of the kinetics of FTS on 20% Fe/alumina. Preparation of a paper describing this work is in progress. Results of these studies were reported at the Annual Meeting of the Western States Catalysis and at the San Francisco AIChE meeting. In the coming period, studies will focus on quantitative determination of the rates of kinetically-relevant elementary steps on unsupported Fe catalysts with/without K and Pt promoters by SSITKA method. This study will help us to (1) understand effects of promoter and support on elementary kinetic parameters and (2) build a microkinetics model for FTS on iron. Calculations using periodic, self-consistent Density Functional Theory (DFT) methods were performed on models of defected Fe surfaces, most significantly the stepped Fe(211) surface. Binding

  11. 基于 K-NN 算法的 Web信息推荐方法研究%Design and Realization of Information Recommendation Platform Based on K-NN Algorithm

    Institute of Scientific and Technical Information of China (English)

    王丹

    2014-01-01

    The-e-commerce-recommendation-system-was-discussed-in-this-paper-uses-the-K-NN-algorithm-to-recommend-some-most-similar-products-according-the-user′s-interesting-and-the-quantized-value-of-prod-ucts,then-display-the-similar-products-in-principles-of-interaction-design-.It-is-often-called-personalization-service-which-really-improves-the-user-shopping-experience-and-the-cross--sell-ability-of-e-commerce-sys-tem.%提出了一种基于K-NN算法的Web信息推荐方法,该方法以用户和产品为出发点,分别将用户兴趣度和产品属性由定性转化为定量表达,通过构建产品相似度矩阵,选择出与相似最大的产品类,从而实现产品的Web信息推荐。

  12. Forensic Chemistry Training

    Directory of Open Access Journals (Sweden)

    Zuhal GERÇEK

    2012-01-01

    Full Text Available Increasing the types of terrorism and crime nowadays, the importance of the forensic sciences can be bett er understood. Forensic science is the application of the wide spectrum of science to answer the question of legal system. It contains the application of the principles, techniques and methods of basic sciences and its main aim is the determination of the physical facts which are important in legal situations. Forensic chemistry is the branch of chemistry which performs the chemical analysis of evidences that used in the courts. Forensic chemist is the professional chemist who analyzes the evidences from crime scene and reaches a result by application of tests. Th us, they have to have a special education. In forensic laboratories candidates who have chemistry/biochemistry undergraduate degree and took biology and forensic chemistry lectures are preferred. It is necessary to design graduate and undergraduate education to train a forensic chemist. Science education should be at the core of the undergraduate education. In addition to this strong laboratory education on both science and forensic science should be given. Th e graduate program of forensic science example should contain forensic science subjects, strong academic lectures on special subjects and research and laboratory components.

  13. Design, synthesis, and anticancer activity of novel berberine derivatives prepared via CuAAC “click” chemistry as potential anticancer agents

    Directory of Open Access Journals (Sweden)

    Jin X

    2014-08-01

    Full Text Available Xin Jin1,2,* Tian-Hua Yan,3,* Lan Yan,1 Qian Li,4 Rui-Lian Wang,1 Zhen-Lin Hu,1 Yuan-Ying Jiang,1 Qing-Yan Sun,1 Yong-Bing Cao1 1School of Pharmacy, Second Military Medical University, Shanghai, People's Republic of China; 2School of Pharmacy, FuJian University of Traditional Chinese Medicine, Fuzhou, People's Republic of China; 3Department of Pharmacology, School of Pharmacy, China Pharmaceutical University, Nanjing, People's Republic of China; 4Diakite Biological Technology Co., Ltd, Shanghai, People's Republic of China *These authors contributed equally to this work Abstract: A series of novel derivatives of phenyl-substituted berberine triazolyls has been designed and synthesized via copper-catalyzed azide-alkyne cycloaddition click chemistry in an attempt to develop antitumor agents. All of the compounds were evaluated for anticancer activity against a panel of three human cancer cell lines, including MCF-7 (breast, SW-1990 (pancreatic, and SMMC-7721 (liver and the noncancerous human umbilical vein endothelial cell (HUVEC cell lines. The results indicated that most of the compounds displayed notable anticancer activities against the MCF-7 cells compared with berberine. Among these derivatives, compound 16 showed the most potent inhibitory activity against the SW-1990 and SMMC-7721 cell lines, with half-maximal inhibitory concentration (IC50 values of 8.54±1.97 µM and 11.87±1.83 µM, respectively. Compound 36 exhibited the most potent inhibitory activity against the MCF-7 cell line, with an IC50 value of 12.57±1.96 µM. Compound 16 and compound 36 exhibited low cytotoxicity in the HUVEC cell line, with IC50 values of 25.49±3.24 µM and 30.47±3.47 µM. Furthermore, compounds 14, 15, 16, 17, 18, 32, and 36 exhibited much better selectivity than berberine toward the normal cell line HUVEC. Keywords: berberine, anticancer, click chemistry, structure–activity relationship

  14. Experiencing Science:An Example of Teaching Design of Foundations of Organic Chemistry%体验科学--以《有机化学基础》绪言教学设计为例

    Institute of Scientific and Technical Information of China (English)

    刘妍; 靳莹

    2015-01-01

    Taking the introduction of Foundations of Organic Chemistry,a PEP edition elective teaching material,this study carried out teaching design with the purpose of letting students experience scientific concepts,methods,facts and exploration spirits and thinking modes of scientists through the learning of historical facts since the foundation of organic chemistry;and enjoy pleasures of chemistry learning and feel the preciseness of science. Through the playback of chemists’ exploration spirits,the design may help teachers in“highlighting”chemistry teaching by virtue of chemical history.%以人教版教材选修五《有机化学基础》的绪论为例,进行了绪言课的教学设计,通过有机化学建立时期的史实资料,让学生体会有机化学建立过程中的科学观念、科学方法、科学事实以及科学家的探索精神与思维方式;体会到化学的乐趣与科学的严谨。通过对化学家探究活动的精神复演,达到借助化学史“点亮”化学教学的目的。

  15. Atomic-Scale Design of Iron Fischer-Tropsch Catalysts: A Combined Computational Chemistry, Experimental, and Microkinetic Modeling Approach

    Energy Technology Data Exchange (ETDEWEB)

    Manos Mavrikakis; James A. Dumesic; Amit A. Gokhale; Rahul P. Nabar; Calvin H. Bartholomew; Hu Zou; Brian Critchfield

    2006-03-03

    Efforts during this second year focused on four areas: (1) continued searching and summarizing of published Fischer-Tropsch synthesis (FTS) mechanistic and kinetic studies of FTS reactions on iron catalysts; (2) investigation of CO adsorption/desorption and temperature programmed hydrogenation (TPH) of carbonaceous species after FTS on unsupported iron and alumina-supported iron catalysts; (3) activity tests of alumina-supported iron catalysts in a fixed bed reactor; (4) sequential design of experiments, for the collection of rate data in a Berty CSTR reactor, and nonlinear-regression analysis to obtain kinetic parameters. Literature sources describing mechanistic and kinetic studies of Fischer-Tropsch synthesis on iron catalysts were compiled in a review. Temperature-programmed desorption/reaction methods (the latter using mass-spectrometry detection and also thermogravimetric analyzer (TGA)) were utilized to study CO adsorption/-desorption on supported and unsupported iron catalysts. Molecular and dissociative adsorptions of CO occur on iron catalysts at 25-150 C. The amounts adsorbed and bond strengths of adsorption are influenced by supports and promoters. That CO adsorbs dissociatively on polycrystalline Fe at temperatures well below those of FT reaction indicates that CO dissociation is facile and unlikely to be the rate-limiting step during FTS. Carbonaceous species formed after FT reaction for only 5 minutes at 200 C were initially hydrogenated under mild, isothermal condition (200 C and 1 atm), followed by TPH to 800 C. During the mild, isothermal hydrogenation, only about 0.1-0.2 mL of atomic carbon is apparently removed, while during TPH to 800 C multilayer equivalents of atomic, polymeric, carbidic, and graphitic carbons are removed. Rates of CO conversion on alumina-supported iron catalysts at 220-260 C and 20 atm are correlated well by a Langmuir-Hinshelwood expression, derived assuming carbon hydrogenation to CH and OH recombination to water to be

  16. Theoretical chemistry periodicities in chemistry and biology

    CERN Document Server

    Eyring, Henry

    1978-01-01

    Theoretical Chemistry: Periodicities in Chemistry and Biology, Volume 4 covers the aspects of theoretical chemistry. The book discusses the stably rotating patterns of reaction and diffusion; the chemistry of inorganic systems exhibiting nonmonotonic behavior; and population cycles. The text also describes the mathematical modeling of excitable media in neurobiology and chemistry; oscillating enzyme reactions; and oscillatory properties and excitability of the heart cell membrane. Selected topics from the theory of physico-chemical instabilities are also encompassed. Chemists, mechanical engin

  17. Juvenile Spondyloarthritis Treatment Recommendations

    OpenAIRE

    Tse, Shirley; Burgos-Vargas, Ruben; Colbert, Robert A

    2012-01-01

    No specific recommendations for the treatment of juvenile spondyloarthritis have been established. Important differences exist in how spondyloarthritis begins and progresses in children and adults, supporting the need for pediatric-specific recommendations. Recently published recommendations for the treatment of juvenile arthritis consider children with sacroiliitis in a separate group, and allow for more accelerated institution of a TNF inhibitor depending on disease activity and prognostic ...

  18. Surface chemistry

    CERN Document Server

    Desai, KR

    2008-01-01

    The surface Chemistry of a material as a whole is crucially dependent upon the Nature and type of surfaces exposed on crystallites. It is therefore vitally important to independently Study different, well - defined surfaces through surface analytical techniques. In addition to composition and structure of surface, the subject also provides information on dynamic light scattering, micro emulsions, colloid Stability control and nanostructures. The present book endeavour to bring before the reader that the understanding and exploitation of Solid state phenomena depended largely on the ability to

  19. Proposal for levels of evidence schema for validation of a soluble biomarker reflecting damage endpoints in rheumatoid arthritis, psoriatic arthritis, and ankylosing spondylitis, and recommendations for study design

    DEFF Research Database (Denmark)

    Maksymowych, Walter P; Fitzgerald, Oliver; Wells, George A

    2009-01-01

    arthritis (RA), psoriatic arthritis (PsA), and ankylosing spondylitis (AS). We also aimed to generate consensus on minimum standards for the design of longitudinal studies aimed at validating biomarkers. METHODS: Before the meeting, the Soluble Biomarker Working Group prepared a preliminary framework...... and discussed various models for association and prediction related to the statistical strength domain. In addition, 3 Delphi exercises addressing longitudinal study design for RA, PsA, and AS were conducted within the working group and members of the Assessments in SpondyloArthritis International Society (ASAS...... Biomarker Group has successfully formulated a levels of evidence scheme and a study design template that will provide guidance to conduct validation studies in the setting of soluble biomarkers proposed to replace the measurement of damage endpoints in RA, PsA, and AS....

  20. Design of a Collaborative Filtering Recommendation Algorithm for the Mobile Application%一种协同过滤的移动AP P推荐算法的设计

    Institute of Scientific and Technical Information of China (English)

    林钦

    2015-01-01

    根据用户对移动APP的评价信息,设计了一种基于用户的协同过滤移动APP推荐算法,并构造仿真数据集进行实证研究。实验结果表明,该算法能够预测用户对这些移动APP的偏好,并向用户推荐移动APP,具有较好的推荐精确度。%According to the users’ evaluation information of mobile application,a collaborative filtering recom-mendation algorithm based on users was designed for the mobile application, and the experiments were per-formed with the simulation dataset. The experimental results show that the algorithm achieved the goal that the user’s preferences of some mobile applications were predicted and the mobile applications were recommended to the user. The algorithm has better recommendation accuracy.

  1. Proposal for levels of evidence schema for validation of a soluble biomarker reflecting damage endpoints in rheumatoid arthritis, psoriatic arthritis, and ankylosing spondylitis, and recommendations for study design

    DEFF Research Database (Denmark)

    Maksymowych, W.P.; Fitzgerald, O.; Wells, G.A.

    2009-01-01

    arthritis (RA), psoriatic arthritis (PsA), and ankylosing spondylitis (AS). We also aimed to generate consensus on minimum standards for the design of longitudinal studies aimed at validating biomarkers. METHODS: Before the meeting, the Soluble Biomarker Working Group prepared a preliminary framework...... and discussed various models for association and prediction related to the statistical strength domain. In addition, 3 Delphi exercises addressing longitudinal study design for RA, PsA, and AS were conducted within the working group and members of the Assessments in SpondyloArthritis International Society (ASAS...

  2. Intermediate-energy nuclear chemistry workshop

    Energy Technology Data Exchange (ETDEWEB)

    Butler, G.W.; Giesler, G.C.; Liu, L.C.; Dropesky, B.J.; Knight, J.D.; Lucero, F.; Orth, C.J.

    1981-05-01

    This report contains the proceedings of the LAMPF Intermediate-Energy Nuclear Chemistry Workshop held in Los Alamos, New Mexico, June 23-27, 1980. The first two days of the Workshop were devoted to invited review talks highlighting current experimental and theoretical research activities in intermediate-energy nuclear chemistry and physics. Working panels representing major topic areas carried out indepth appraisals of present research and formulated recommendations for future research directions. The major topic areas were Pion-Nucleus Reactions, Nucleon-Nucleus Reactions and Nuclei Far from Stability, Mesonic Atoms, Exotic Interactions, New Theoretical Approaches, and New Experimental Techniques and New Nuclear Chemistry Facilities.

  3. Experimental Design for Green Chemistry Directed Hantzsch Reaction%绿色化学导向的Hantzsch反应实验设计

    Institute of Scientific and Technical Information of China (English)

    查正根; 郑媛; 郑小琦; 汪志勇

    2011-01-01

    在水相中,70℃时,六亚甲基四胺、乙酰乙酸乙酯与碳酸铵发生Hantzsch反应,生成1,4-二氢-2,6-二甲基吡啶-3,5-二羧酸二乙酯,产率达90%;在55~60℃时,醛、乙酰乙酸乙酯和碳酸铵Hantzsch反应得到对称的Hantzsch酯,反应时间1~4 h,产率为88%~99%.以醋酸铵代替碳酸铵,在绿色有机溶剂(水、乙醇)中,催化剂(脯氨酸、胍盐酸盐)催化该反应得到中等至定量的产率;以5,5-二甲基-1,3-环己二酮代替另一分子乙酰乙酸乙酯,反应产生不对称的Hantzsch酯.该反应甚至在无溶剂、无催化剂、室温条件下,主要得到空气氧化的芳构化产物.以绿色化学为导向,将Hantzsch反应基础研究的成果设计成设计型、综合型实验,合成在化学、生物和医学上有广泛应用的Hantzsch酯,既开拓了学生的创新能力,培养了他们绿色环保意识,又理论联系实际、学以致用.%In aqueous media, Hantzsch reaction of hexamethylenetetramine and ethyl acetoacetate with ammonium carbonate occured to diethyl 1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate,in yield of 90% at 70 ℃.In 55 - 60℃ aldehyde and ethyl allylacetoacetate reacted with ammonium carbonate to give symmetrical Hantzsch ester in yield of 88% - 99% in 1 - 4 h.Instead of ammonium carbonate with ammonium acetate, in green organic solvent (water or ethanol),catalyst (proline or guanidine hydrochloride) catalyzed Hantzsch reaction in medium to quantitative yield.Instead of another ethyl allylacetoacetate with 5,5-dimethyl-cyclohexane-1, 3-dione, asymmetric Hantzsch reactions occured.Even without solvent and catalyst at ambient temperature, Hantzsch esters of aromatization were produced.With the green chemistry oriented, the basic research results of Hantzsch reaction were designed into were designed and comprehensive synthesis experiments to achieve Hantzsch esters, and they are widely used in chemistry, biology and medicine.Not only do they develop the

  4. Efficiently Computing Private Recommendations

    NARCIS (Netherlands)

    Erkin, Z.; Beye, M.; Veugen, P.J.M.; Lagendijk, R.L.

    2011-01-01

    Online recommender systems enable personalized service to users. The underlying collaborative filtering techniques operate on privacy sensitive user data, which could be misused by the service provider. To protect user privacy, we propose to encrypt the data and generate recommendations by processin

  5. Efficiently computing private recommendations

    NARCIS (Netherlands)

    Erkin, Z.; Beye, M.; Veugen, T.; Lagendijk, R.L.

    2011-01-01

    Online recommender systems enable personalized service to users. The underlying collaborative filtering techniques operate on privacy sensitive user data, which could be misused by the service provider. To protect user privacy, we propose to encrypt the data and generate recommendations by processin

  6. Promoting sustainability through green chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Kirchhoff, Mary M. [American Chemical Society, 1155 Sixteenth Street, NW, Washington, DC 20036 (United States)

    2005-06-15

    Green chemistry is an important tool in achieving sustainability. The implementation of green chemistry, the design of chemical products and processes that reduce or eliminate the use and generation of hazardous substances, is essential if the expanding global population is to enjoy an increased standard of living without having a negative impact on the health of the planet. Cleaner technologies will allow the chemical enterprise to provide society with the goods and services on which it depends in an environmentally responsible manner. Green chemistry provides solutions to such global challenges as climate change, sustainable agriculture, energy, toxics in the environment, and the depletion of natural resources. A collaborative effort by industry, academia, and government is needed to promote the adoption of the green chemistry technologies necessary to achieve a sustainable society.

  7. Final wilderness recommendation : Mattamuskeet National Wildlife Refuge

    Data.gov (United States)

    US Fish and Wildlife Service, Department of the Interior — This document is a letter to the legislative counsel containing a final recommendation of wilderness designation for part of the Mattamuskeet National Wildlife Refuge.

  8. Foundations for offshore wind energy converters. Recommendations for concept and design; Gruendung von Offshore-Windenergieanlagen. Entscheidungshilfen fuer Entwurf und Bemessung

    Energy Technology Data Exchange (ETDEWEB)

    Lesny, Kerstin [Duisburg-Essen Univ., Essen (Germany). Inst. fuer Grundbau und Bodenmechanik

    2008-08-15

    About 25% of the capital costs of an offshore wind farm are required for fabrication and installation of foundation structures. This relatively large percentage results from the fact that foundations have to be designed for the local site conditions within the wind farm. The possibilities for pre-fabrication onshore are limited. Consequently, the design of safe but economic foundations is of great importance for the cost-effectiveness of the whole wind farm. Within the present paper various foundation concepts adopted from conventional offshore engineering are compared and the selection of an appropriate foundation in respect to the conditions in North and Baltic Sea is discussed. The analysis shows that not in any case all of these foundation concepts are equally suitable. The most important criteria are the soil conditions at the respective location and the resulting fabrication and installation efforts. (orig.)

  9. Guidelines and recommended terms for expression of stable-isotope-ratio and gas-ratio measurement results.

    Science.gov (United States)

    Coplen, Tyler B

    2011-09-15

    To minimize confusion in the expression of measurement results of stable isotope and gas-ratio measurements, recommendations based on publications of the Commission on Isotopic Abundances and Atomic Weights of the International Union of Pure and Applied Chemistry (IUPAC) are presented. Whenever feasible, entries are consistent with the Système International d'Unités, the SI (known in English as the International System of Units), and the third edition of the International Vocabulary of Basic and General Terms in Metrology (VIM, 3rd edition). The recommendations presented herein are approved by the Commission on Isotopic Abundances and Atomic Weights and are designed to clarify expression of quantities related to measurement of isotope and gas ratios to ensure that quantity equations instead of numerical value equations are used for quantity definitions. Examples of column headings consistent with quantity calculus (also called the algebra of quantities) and examples of various deprecated usages connected with the terms recommended are presented.

  10. Guidelines and recommended terms for expression of stable-isotope-ratio and gas-ratio measurement results

    Science.gov (United States)

    Coplen, Tyler B.

    2011-01-01

    To minimize confusion in the expression of measurement results of stable isotope and gas-ratio measurements, recommendations based on publications of the Commission on Isotopic Abundances and Atomic Weights of the International Union of Pure and Applied Chemistry (IUPAC) are presented. Whenever feasible, entries are consistent with the Système International d'Unités, the SI (known in English as the International System of Units), and the third edition of the International Vocabulary of Basic and General Terms in Metrology (VIM, 3rd edition). The recommendations presented herein are approved by the Commission on Isotopic Abundances and Atomic Weights and are designed to clarify expression of quantities related to measurement of isotope and gas ratios to ensure that quantity equations instead of numerical value equations are used for quantity definitions. Examples of column headings consistent with quantity calculus (also called the algebra of quantities) and examples of various deprecated usages connected with the terms recommended are presented.

  11. Field Test Evaluation Report on Introduction to Polymer Chemistry.

    Science.gov (United States)

    Chapman, Kenneth; Fleming, Janice

    1981-01-01

    After describing a continuing education course in polymer chemistry, summarizes materials, methods, and results of an extensive evaluation of the course. Includes a discussion of benefits for participants and a list of 14 recommendations based on the evaluation. (JN)

  12. Science Update: Inorganic Chemistry

    Science.gov (United States)

    Rawls, Rebecca

    1978-01-01

    This first in a series of articles describing the state of the art of various branches of chemistry reviews inorganic chemistry, including bioinorganic, photochemistry, organometallic, and solid state chemistries. (SL)

  13. Astronomical chemistry.

    Science.gov (United States)

    Klemperer, William

    2011-01-01

    The discovery of polar polyatomic molecules in higher-density regions of the interstellar medium by means of their rotational emission detected by radioastronomy has changed our conception of the universe from essentially atomic to highly molecular. We discuss models for molecule formation, emphasizing the general lack of thermodynamic equilibrium. Detailed chemical kinetics is needed to understand molecule formation as well as destruction. Ion molecule reactions appear to be an important class for the generally low temperatures of the interstellar medium. The need for the intrinsically high-quality factor of rotational transitions to definitively pin down molecular emitters has been well established by radioastronomy. The observation of abundant molecular ions both positive and, as recently observed, negative provides benchmarks for chemical kinetic schemes. Of considerable importance in guiding our understanding of astronomical chemistry is the fact that the larger molecules (with more than five atoms) are all organic.

  14. Combustion chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Brown, N.J. [Lawrence Berkeley Laboratory, CA (United States)

    1993-12-01

    This research is concerned with the development and use of sensitivity analysis tools to probe the response of dependent variables to model input variables. Sensitivity analysis is important at all levels of combustion modeling. This group`s research continues to be focused on elucidating the interrelationship between features in the underlying potential energy surface (obtained from ab initio quantum chemistry calculations) and their responses in the quantum dynamics, e.g., reactive transition probabilities, cross sections, and thermal rate coefficients. The goals of this research are: (i) to provide feedback information to quantum chemists in their potential surface refinement efforts, and (ii) to gain a better understanding of how various regions in the potential influence the dynamics. These investigations are carried out with the methodology of quantum functional sensitivity analysis (QFSA).

  15. Environmental chemistry. Seventh edition

    Energy Technology Data Exchange (ETDEWEB)

    Manahan, S.E. [Univ. of Missouri, Columbia, MO (United States)

    1999-11-01

    This book presents a basic understanding of environmental chemistry and its applications. In addition to providing updated materials in this field, the book emphasizes the major concepts essential to the practice of environmental chemistry. Topics of discussion include the following: toxicological chemistry; toxicological chemistry of chemical substances; chemical analysis of water and wastewater; chemical analysis of wastes and solids; air and gas analysis; chemical analysis of biological materials and xenobiotics; fundamentals of chemistry; and fundamentals of organic chemistry.

  16. Algorithm Design of Trust Aware Recommender Based on Network Dynamic Interference Monitoring%网络动态干扰监控的信任感知推荐算法设计

    Institute of Scientific and Technical Information of China (English)

    张远红; 苗放

    2014-01-01

    The accuracy design of network user trust aware recommender is key to improve social network auxiliary informa-tion between the user trust degree. The network user perceived trust traditional recommendation algorithm is used in the recommendation system, social network services and user ratings based on subjectivity, collaborative filtering effect is not good. A new method of algorithm design of recommendation trust is propsoed based on aware network dynamic interference monitoring and adaptive neural fuzzy dynamic interference, the design of monitoring system network construction algorithm, vector space model of trust evaluation index system based on trust, set the periodic response variable weighted adaptive function to adjust the network topology by weight, reduce the iterative algorithm cost, it avoids the adaptive neural fuzzy net-work dynamic interference monitoring weight into curing condition, the anti jamming capability is improved. The experi-mental results show that it can reduce the prediction error, and make social network aware recommendation model is superi-or to the traditional method, the recommended reliability is better.%网络用户信任感知推荐的准确性设计是提高用户间的社交网络辅助信息信任度的重要依据。传统的网络用户信任感知推荐算法采用的是基于社交网络服务和用户评分的推荐系统,主观性较大,协同过滤效果不好。提出一种基于网络动态干扰监控的信任感知推荐算法设计新方法,设计自适应神经模糊系统网络动态干扰监测算法,构建基于向量空间模型的信任度评价指标体系结构,通过调整网络拓扑权重向量设置信任度周期响应加权变量自适应函数,有效降低迭代算法的运算成本,避免了自适应神经模糊系统网络动态干扰监测加权权重成固化状态,提高抗干扰性能。实验结果表明,算法能使社交网络感知推荐模型的预测误差减少,推

  17. Science Update: Inorganic Chemistry.

    Science.gov (United States)

    Rawls, Rebecca

    1981-01-01

    Describes areas of inorganic chemistry which have changed dramatically in the past year or two, including photochemistry, electrochemistry, organometallic complexes, inorganic reaction theory, and solid state chemistry. (DS)

  18. Holleman-Wiberg's Inorganic Chemistry edited by Nils Wiberg

    Science.gov (United States)

    Jensen, William B.

    2002-08-01

    Despite these reservations, I strongly recommend this book. I found interesting and useful information on every topic I looked up. It is a model of thoroughness and organization and a must reference book for every serious teacher, whether of freshman chemistry or advanced inorganic chemistry. It would also make a wonderful textbook, though its size would naturally limit its use to those schools which offer at least a full year's sequence in inorganic chemistry.

  19. Recommended Format for the Periodic Table of the Elements.

    Science.gov (United States)

    Loening, K. L.

    1984-01-01

    Presents a new, recommended format for the periodic table which does not use the letters A and B to designate subgroups of elements. Also describes events leading to the adoption of this recommendation. (JM)

  20. ESLAV/ECLAM/LAVA/EVERI recommendations for the roles, responsibilities and training of the laboratory animal veterinarian and the designated veterinarian under Directive 2010/63/EU

    DEFF Research Database (Denmark)

    Poirier, G M; Bergmann, C; Denais-Lalieve, D G

    2015-01-01

    on the role of the DV. The role and responsibilities of the DV include the development, implementation and continuing review of an adequate programme for veterinary care at establishments breeding and/or using animals for scientific purposes. The programme should be tailored to the needs of the establishment......Directive 2010/63/EU was adopted in September 2010 by the European Parliament and Council, and became effective in January 2013. It replaces Directive 86/609/EEC and introduces new requirements for the protection of animals used for scientific purposes. In particular, it requires...... that establishments that breed, supply or use laboratory animals have a designated veterinarian (DV) with expertise in laboratory animal medicine, or a suitably qualified expert where more appropriate, charged with advisory duties in relation to the well-being and treatment of the animals. This paper is a report...

  1. CODATA Recommended Values of the Fundamental Physical Constants: 2014*

    Science.gov (United States)

    Mohr, Peter J.; Newell, David B.; Taylor, Barry N.

    2016-12-01

    This paper gives the 2014 self-consistent set of values of the constants and conversion factors of physics and chemistry recommended by the Committee on Data for Science and Technology (CODATA). These values are based on a least-squares adjustment that takes into account all data available up to 31 December 2014. Details of the data selection and methodology of the adjustment are described. The recommended values may also be found at http://physics.nist.gov/constants.

  2. CODATA Recommended Values of the Fundamental Physical Constants: 2014

    CERN Document Server

    Mohr, Peter J; Taylor, Barry N

    2015-01-01

    This report gives the 2014 self-consistent set of values of the constants and conversion factors of physics and chemistry recommended by the Committee on Data for Science and Technology (CODATA). These values are based on a least-squares adjustment that takes into account all data available up to 31 December 2014. The recommended values may also be found on the World Wide Web at physics.nist.gov/constants.

  3. Search and Recommendation

    DEFF Research Database (Denmark)

    Bogers, Toine

    2014-01-01

    -scale application by companies like Amazon, Facebook, and Netflix. But are search and recommendation really two different fields of research that address different problems with different sets of algorithms in papers published at distinct conferences? In my talk, I want to argue that search and recommendation......In just a little over half a century, the field of information retrieval has experienced spectacular growth and success, with IR applications such as search engines becoming a billion-dollar industry in the past decades. Recommender systems have seen an even more meteoric rise to success with wide...... are more similar than they have been treated in the past decade. By looking more closely at the tasks and problems that search and recommendation try to solve, at the algorithms used to solve these problems and at the way their performance is evaluated, I want to show that there is no clear black and white...

  4. Management recommendations: Tewaukon Complex

    Data.gov (United States)

    US Fish and Wildlife Service, Department of the Interior — This document is a review of land management practices at the Tewaukon Complex, by a land use specialist. Recommendations, time frame and additional comments are...

  5. Recommended Textbooks (Booksearch).

    Science.gov (United States)

    English Journal, 1988

    1988-01-01

    Evaluates four textbooks recommended by junior high and high school teachers for teaching writing and literature: "Enjoying Literature" (published by Macmillan, 1985); "Exposition: Critical Writing and Thinking" (Robert J. Gula); "Situational Writing" (Gene Krupa); and "Double Exposure: Composing through Writing…

  6. Probabilistic approaches to recommendations

    CERN Document Server

    Barbieri, Nicola; Ritacco, Ettore

    2014-01-01

    The importance of accurate recommender systems has been widely recognized by academia and industry, and recommendation is rapidly becoming one of the most successful applications of data mining and machine learning. Understanding and predicting the choices and preferences of users is a challenging task: real-world scenarios involve users behaving in complex situations, where prior beliefs, specific tendencies, and reciprocal influences jointly contribute to determining the preferences of users toward huge amounts of information, services, and products. Probabilistic modeling represents a robus

  7. Exploration on the Meticulous Design Ideas of Senior Three Chemistry Review Class%高三化学复习课堂的精心设计思路微探

    Institute of Scientific and Technical Information of China (English)

    庄衍富

    2014-01-01

    The meticulous design of Senior Three chemistry re-view class can be realized from four aspects. Class review should grasp ability improvement through key knowledge, guide students to establish the network of chemistry knowledge, pay attention to class analysis in order to enlighten students' thinking and culti-vate their ability, and activate students and develop their good habit in small details.%高三化学复习课堂的精心设计可从四个方面去实现。课堂复习必须抓住重点知识提升能力;引导学生进行化学知识网络的自主构建;注重课堂评析,启迪思路培养能力;课堂让学生动起来,注重细节养成好习惯。

  8. New Insulin Delivery Recommendations.

    Science.gov (United States)

    Frid, Anders H; Kreugel, Gillian; Grassi, Giorgio; Halimi, Serge; Hicks, Debbie; Hirsch, Laurence J; Smith, Mike J; Wellhoener, Regine; Bode, Bruce W; Hirsch, Irl B; Kalra, Sanjay; Ji, Linong; Strauss, Kenneth W

    2016-09-01

    Many primary care professionals manage injection or infusion therapies in patients with diabetes. Few published guidelines have been available to help such professionals and their patients manage these therapies. Herein, we present new, practical, and comprehensive recommendations for diabetes injections and infusions. These recommendations were informed by a large international survey of current practice and were written and vetted by 183 diabetes experts from 54 countries at the Forum for Injection Technique and Therapy: Expert Recommendations (FITTER) workshop held in Rome, Italy, in 2015. Recommendations are organized around the themes of anatomy, physiology, pathology, psychology, and technology. Key among the recommendations are that the shortest needles (currently the 4-mm pen and 6-mm syringe needles) are safe, effective, and less painful and should be the first-line choice in all patient categories; intramuscular injections should be avoided, especially with long-acting insulins, because severe hypoglycemia may result; lipohypertrophy is a frequent complication of therapy that distorts insulin absorption, and, therefore, injections and infusions should not be given into these lesions and correct site rotation will help prevent them; effective long-term therapy with insulin is critically dependent on addressing psychological hurdles upstream, even before insulin has been started; inappropriate disposal of used sharps poses a risk of infection with blood-borne pathogens; and mitigation is possible with proper training, effective disposal strategies, and the use of safety devices. Adherence to these new recommendations should lead to more effective therapies, improved outcomes, and lower costs for patients with diabetes.

  9. Gbit收发器的特点及PCB制板建议%Advantage and PCB design recommendation of Multi-Gigabit Transceiver

    Institute of Scientific and Technical Information of China (English)

    潘一飞; 周昊

    2013-01-01

    As the proposing of software radio platform and the continuous development of high-speed re-al-time signal processing,the transmission speed of signal is growing faster and faster while the capacity is huge,which leads to a reliable communication between boards is becoming more and more difficult.The appearance of Multi-Gigabit Transceiver is a very good solution to the problem.This paper introduces the features of the Multi-Gigabit Transceiver and as its PCB design is more complex,We put forward some recom-mendation.%随着软件无线电平台的提出和高速实时信号处理的不断发展,信号传输的速度越来越高,容量越来越大,可靠的板间通信业变得越来越困难了。而Gbit收发器的出现很好地解决了这个问题。本文介绍了Gbit收发器的特点,并针对其PCB制板比较复杂的现实情况,提出了PCB制板的相关建议。

  10. Customized Laboratory Experience in Physical Chemistry

    Science.gov (United States)

    Castle, Karen J.; Rink, Stephanie M.

    2010-01-01

    A new physical chemistry laboratory experience has been designed for upper-level undergraduate chemistry majors. Students customize the first 10 weeks of their laboratory experience by choosing their own set of experiments (from a manual of choices) and setting their own laboratory schedule. There are several topics presented in the accompanying…

  11. A COURSE OF STUDY IN CHEMISTRY.

    Science.gov (United States)

    HELWIG, G. ALFRED; AND OTHERS

    AN ELECTIVE CHEMISTRY COURSE IS DESIGNED TO BE EQUALLY VALUABLE TO BOTH FUTURE SCIENTISTS AND NONSCIENTISTS. THE EMPHASIS IS PLACED ON FUNDAMENTAL CONCEPTS AND RELATIONSHIPS RATHER THAN ON DESCRIPTIVE AND APPLIED CHEMISTRY. MAJOR OBJECTIVES ARE--TO SURVEY THE PRESENT STATE OF CHEMICAL KNOWLEDGE, TO EXAMINE IN SOME DEPTH CENTRAL CHEMICAL CONCEPTS…

  12. Energy, atmospheric chemistry, and global climate

    Science.gov (United States)

    Levine, Joel S.

    1991-01-01

    Global atmospheric changes due to ozone destruction and the greenhouse effect are discussed. The work of the Intergovernmental Panel on Climate Change is reviewed, including its judgements regarding global warming and its recommendations for improving predictive capability. The chemistry of ozone destruction and the global atmospheric budget of nitrous oxide are reviewed, and the global sources of nitrous oxide are described.

  13. Multiple-Choice Exams and Guessing: Results from a One-Year Study of General Chemistry Tests Designed to Discourage Guessing

    Science.gov (United States)

    Campbell, Mark L.

    2015-01-01

    Multiple-choice exams, while widely used, are necessarily imprecise due to the contribution of the final student score due to guessing. This past year at the United States Naval Academy the construction and grading scheme for the department-wide general chemistry multiple-choice exams were revised with the goal of decreasing the contribution of…

  14. Fragment-Based Drug Design Facilitated by Protein-Templated Click Chemistry : Fragment Linking and -Optimization of Inhibitors of the Aspartic Protease Endothiapepsin

    NARCIS (Netherlands)

    Mondal, Milon; Unver, M. Yagiz; Pal, Asish; Bakker, Matthijs; Berrier, Stephan R.; Hirsch, Anna K H

    2016-01-01

    There is an urgent need for the development of efficient methodologies that accelerate drug discovery. We demonstrate that the strategic combination of fragment linking/optimization and protein-templated click chemistry is an efficient and powerful method that accelerates the hit-identification proc

  15. The design of a bipodal bis(pentafluorophenoxy)aluminate supported on silica as an activator for ethylene polymerization using surface organometallic chemistry.

    Science.gov (United States)

    Sauter, Dominique W; Popoff, Nicolas; Bashir, Muhammad Ahsan; Szeto, Kai C; Gauvin, Régis M; Delevoye, Laurent; Taoufik, Mostafa; Boisson, Christophe

    2016-04-04

    A new class of well-defined activating supports for olefin polymerization was obtained via the surface organometallic chemistry approach. High activities in slurry polymerization of ethylene along with industrial-grade physical properties of the resulting polyethylene were obtained when these activators were combined with metallocene complexes in the presence of triisobutylaluminium.

  16. Designing Undergraduate-Level Organic Chemistry Instructional Problems: Seven Ideas from a Problem-Solving Study of Practicing Synthetic Organic Chemists

    Science.gov (United States)

    Raker, Jeffrey R.; Towns, Marcy H.

    2012-01-01

    The development of curricular problems based on the practice of synthetic organic chemistry has not been explored in the literature. Such problems have broadly been hypothesized to promote student persistence and interest in STEM fields. This study reports seven ideas about how practice-based problems can be developed for sophomore-level organic…

  17. Fragment-Based Drug Design Facilitated by Protein-Templated Click Chemistry : Fragment Linking and Optimization of Inhibitors of the Aspartic Protease Endothiapepsin

    NARCIS (Netherlands)

    Mondal, Milon; Unver, M. Yagiz; Pal, Asish; Bakker, Matthijs; Berrier, Stephan P.; Hirsch, Anna K. H.

    2016-01-01

    There is an urgent need for the development of efficient methodologies that accelerate drug discovery. We demonstrate that the strategic combination of fragment linking/optimization and protein-templated click chemistry is an efficient and powerful method that accelerates the hit-identification proc

  18. Uncovering the information core in recommender systems

    Science.gov (United States)

    Zeng, Wei; Zeng, An; Liu, Hao; Shang, Ming-Sheng; Zhou, Tao

    2014-08-01

    With the rapid growth of the Internet and overwhelming amount of information that people are confronted with, recommender systems have been developed to effectively support users' decision-making process in online systems. So far, much attention has been paid to designing new recommendation algorithms and improving existent ones. However, few works considered the different contributions from different users to the performance of a recommender system. Such studies can help us improve the recommendation efficiency by excluding irrelevant users. In this paper, we argue that in each online system there exists a group of core users who carry most of the information for recommendation. With them, the recommender systems can already generate satisfactory recommendation. Our core user extraction method enables the recommender systems to achieve 90% of the accuracy of the top-L recommendation by taking only 20% of the users into account. A detailed investigation reveals that these core users are not necessarily the large-degree users. Moreover, they tend to select high quality objects and their selections are well diversified.

  19. 深度学习理论视角下的移动学习推荐系统的设计和研究%Design and Research of Mobile Learning Recommender System Under the Perspective of Deep Learning

    Institute of Scientific and Technical Information of China (English)

    徐正巧; 赵德伟

    2014-01-01

    计算机技术和通信技术的迅猛发展,促使移动教学和深度学习在教育领域成为新的研究热点。首先阐明了深度学习的内涵和特征,并依此为理论基础,研究和探讨了深度学习在移动推荐系统中的应用,实现移动推荐系统的设计。%During the rapid development of computer technology and mobile communications technology ,to promote mobile teaching and depth learning of the field of education has become the new hotspot .The text clarifies the meaning and charac-teristics of depth learning ,and according to this theory ,the paper studies and explores the depth learning in mobile recom-mender systems to achieve design of mobile recommender system .

  20. Green chemistry for chemical synthesis

    OpenAIRE

    Li, Chao-Jun; Trost, Barry M.

    2008-01-01

    Green chemistry for chemical synthesis addresses our future challenges in working with chemical processes and products by inventing novel reactions that can maximize the desired products and minimize by-products, designing new synthetic schemes and apparati that can simplify operations in chemical productions, and seeking greener solvents that are inherently environmentally and ecologically benign.

  1. Green chemistry for chemical synthesis

    Science.gov (United States)

    Li, Chao-Jun; Trost, Barry M.

    2008-01-01

    Green chemistry for chemical synthesis addresses our future challenges in working with chemical processes and products by inventing novel reactions that can maximize the desired products and minimize by-products, designing new synthetic schemes and apparati that can simplify operations in chemical productions, and seeking greener solvents that are inherently environmentally and ecologically benign. PMID:18768813

  2. Green Chemistry with Microwave Energy

    Science.gov (United States)

    Green chemistry utilizes a set of 12 principles that reduces or eliminates the use or generation of hazardous substances in the design, manufacture, and applications of chemical products (1). This newer chemical approach protects the environment by inventing safer and eco-friendl...

  3. Estimating Probabilities in Recommendation Systems

    OpenAIRE

    Sun, Mingxuan; Lebanon, Guy; Kidwell, Paul

    2010-01-01

    Recommendation systems are emerging as an important business application with significant economic impact. Currently popular systems include Amazon's book recommendations, Netflix's movie recommendations, and Pandora's music recommendations. In this paper we address the problem of estimating probabilities associated with recommendation system data using non-parametric kernel smoothing. In our estimation we interpret missing items as randomly censored observations and obtain efficient computat...

  4. Order Theoretical Semantic Recommendation

    Energy Technology Data Exchange (ETDEWEB)

    Joslyn, Cliff A.; Hogan, Emilie A.; Paulson, Patrick R.; Peterson, Elena S.; Stephan, Eric G.; Thomas, Dennis G.

    2013-07-23

    Mathematical concepts of order and ordering relations play multiple roles in semantic technologies. Discrete totally ordered data characterize both input streams and top-k rank-ordered recommendations and query output, while temporal attributes establish numerical total orders, either over time points or in the more complex case of startend temporal intervals. But also of note are the fully partially ordered data, including both lattices and non-lattices, which actually dominate the semantic strcuture of ontological systems. Scalar semantic similarities over partially-ordered semantic data are traditionally used to return rank-ordered recommendations, but these require complementation with true metrics available over partially ordered sets. In this paper we report on our work in the foundations of partial order measurement in ontologies, with application to top-k semantic recommendation in workflows.

  5. Archetypal Game Recommender Systems

    DEFF Research Database (Denmark)

    Sifa, Rafet; Bauckhage, C.; Drachen, Anders

    2014-01-01

    feedback are presented: factor- and neighborhood-oriented models. These form the rst application of rec- ommender systems to digital games. Both models are tested on a dataset of 500,000 users of the game distribution platform Steam, covering game ownership and playtime data across more than 3000 games....... Compared to four other recommender models (nearest neighbor, two popularity mod- els, random baseline), the archetype based models provide the highest recall rates showing that Archetypal Analysis can be successfully applied for Top-L recommendation purposes...

  6. Organic Chemistry Self Instructional Package 11: Stereochemistry 2.

    Science.gov (United States)

    Zdravkovich, V.

    This booklet, one of a series of 17 developed at Prince George's Community College, Largo, Maryland, provides an individualized, self-paced undergraduate organic chemistry instruction module designed to augment any course in organic chemistry but particularly those taught using the text "Organic Chemistry" by Morrison and Boyd. The…

  7. Organic Chemistry Self Instructional Package 6: Stereochemistry 1.

    Science.gov (United States)

    Zdravkovich, V.

    This booklet, one of a series of 17 developed at Prince George's Community College, Largo, Maryland, provides an individualized, self-paced undergraduate organic chemistry instruction module designed to augment any course in organic chemistry but particularly those taught using the text "Organic Chemistry" by Morrison and Boyd. The…

  8. Knot theory in modern chemistry.

    Science.gov (United States)

    Horner, Kate E; Miller, Mark A; Steed, Jonathan W; Sutcliffe, Paul M

    2016-11-21

    Knot theory is a branch of pure mathematics, but it is increasingly being applied in a variety of sciences. Knots appear in chemistry, not only in synthetic molecular design, but also in an array of materials and media, including some not traditionally associated with knots. Mathematics and chemistry can now be used synergistically to identify, characterise and create knots, as well as to understand and predict their physical properties. This tutorial review provides a brief introduction to the mathematics of knots and related topological concepts in the context of the chemical sciences. We then survey the broad range of applications of the theory to contemporary research in the field.

  9. Critical review of mercury chemistry in flue gas.

    Energy Technology Data Exchange (ETDEWEB)

    Mendelsohn, M. H.; Livengood, C. D.

    2006-11-27

    Mercury (Hg) and its compounds have long been recognized as potentially hazardous to human health and the environment. Many man-made sources of mercury have been reduced in recent years through process changes and control measures. However, emissions of mercury from coal-fired power plants, while exceedingly dilute by the usual pollution standards, still constitute a major source when considered in the aggregate. Concerns over those emissions and the prospect of impending emissions regulations have led to a wide range of research projects dealing with the measurement and control of mercury in flue gas. This work has made considerable progress in improving the understanding of mercury emissions and their behavior, but inconsistencies and unexpected results have also shown that a better understanding of mercury chemistry is needed. To develop a more complete understanding of where additional research on mercury chemistry is needed, the U.S. Department of Energy (DOE) asked Argonne National Laboratory (Argonne) to conduct a critical review of the available information as reported in the technical literature. The objectives were to summarize the current state of the art of chemistry knowledge, identify significant knowledge gaps, and recommend future research to resolve those gaps. An initial evaluation of potential review topics indicated that the scope of the review would need to be limited and focused on the most important topics relative to mercury control. To aid in this process, Argonne developed a brief survey that was circulated to researchers in the field who could help identify and prioritize the many aspects of the problem. The results of the survey were then used to design and guide a highly focused literature search that identified key papers for analysis. Each paper was reviewed, summarized, and evaluated for the relevance and quality of the information presented. The results of that work provided the basis for conclusions regarding the state of knowledge

  10. Nutritional Chemistry

    Science.gov (United States)

    Crowley, Janice

    2004-01-01

    With the convenience of fast-food restaurants on almost every corner, many young people are consuming these foods too often. This article describes how high school students designed investigations to provide evidence that would help people make better dietary choices. Students investigated the ratio of omega-3 and omega-6 fatty acids in French…

  11. Fusing Recommendations for Social Bookmarking Websites

    DEFF Research Database (Denmark)

    Bogers, Toine; van den Bosch, Antal

    2011-01-01

    Social bookmarking websites are rapidly growing in popularity. Recommender systems, a promising remedy to the information overload accompanying the explosive growth in content, are designed to identify which unseen content might be of interest to a particular user, based on his or her past....... The best results are obtained when both of these aspects of the recommendation task are varied in the fusion process. Our findings can be used to improve the quality of recommendations not only on social bookmarking websites, but conceivably also on websites that offer annotated commercial content....

  12. 无机化学实验绿色化设计与探索%The Design and Exploration to the Inorganic Chemistry Experiment Greening

    Institute of Scientific and Technical Information of China (English)

    徐飞; 李生英; 汪淼; 许世红; 何丽君; 赵国虎

    2012-01-01

    In this paper,two typical example of inorganic chemistry experiment were analyzed.Some principle of green chemistry such as prevent pollution from the source,form chemistry experiment method by improving the routine test and reduced emissions of "three wastes" were used.From the view of saving resources and preventing pollution,this paper also reformed and re-examined the traditional chemical methods.%以两个典型的无机化学实验为例,按照从源头上阻止污染、改进常规实验形成化学实验新方法、从节约资源和防止污染的观点重新审视和改革传统化学实验方法、减少"三废"排放等原理,对无机化学实验的绿色化进行了探索.

  13. Design of the Introduction Part of Organometallic Chemistry%金属有机化学课程中导论课的教学内容设计

    Institute of Scientific and Technical Information of China (English)

    姚子健; 何慧红

    2016-01-01

    Organometallic chemistry is developed rapidly since the beginning of the twentieth century. This course is one of the important courses studied by senior undergraduates and graduates, especially the graduates majored in inorganic and organic chemistry. The introduction of this course is very important for the students because this course is very theoretical. The history of organometallic chemistry and the classification of organometallic complexes were described. Good teaching on the introduction part could spark theinterest of studying and improve studying efficiency of students.%金属有机化学自20世纪开始迅猛发展。该课程是高年级本科生和研究生(尤其是无机化学和有机化学专业研究生)所学习的一门课程,该课程理论性较强,且需要学生有较为扎实的理论基础。因此首次导论课的讲授对学生有很重要的影响。本文详述了导论课中两大部分:金属有机化学发展史和金属有机化合物的分类。通过导论课的良好讲授可以激发学生的学习兴趣并且提高学习效率。

  14. OARSI Clinical Trials Recommendations

    DEFF Research Database (Denmark)

    Emery, C. A.; Roos, Ewa M.; Verhagen, E.;

    2015-01-01

    The risk of post-traumatic osteoarthritis (PTOA) substantially increases following joint injury. Research efforts should focus on investigating the efficacy of preventative strategies in high quality randomized controlled trials (RCT). The objective of these OARSI RCT recommendations is to inform...

  15. Privacy in recommender systems

    NARCIS (Netherlands)

    Jeckmans, Arjan; Beye, Michael; Erkin, Zekeriya; Hartel, Pieter; Lagendijk, Reginald; Tang, Qiang; Ramzan, Naeem; Zwol, van Roelof; Lee, Jong-Seok; Clüver, Kai; Hua, Xian-Sheng

    2013-01-01

    In many online applications, the range of content that is offered to users is so wide that a need for automated recommender systems arises. Such systems can provide a personalized selection of relevant items to users. In practice, this can help people find entertaining movies, boost sales through ta

  16. Towards Geosocial Recommender Systems

    NARCIS (Netherlands)

    Graaff, de Victor; Keulen, van Maurice; By, de Rolf A.

    2012-01-01

    The usage of social networks sites (SNSs), such as Facebook, and geosocial networks (GSNs), such as Foursquare, has increased tremendously over the past years. The willingness of users to share their current locations and experiences facilitate the creation of geographical recommender systems based

  17. ICRS Recommendation Document

    DEFF Research Database (Denmark)

    Roos, Ewa M.; Engelhart, Luella; Ranstam, Jonas

    2011-01-01

    Abstract Objective: The purpose of this article is to describe and recommend patient-reported outcome instruments for use in patients with articular cartilage lesions undergoing cartilage repair interventions. Methods: Nonsystematic literature search identifying measures addressing pain and funct......Abstract Objective: The purpose of this article is to describe and recommend patient-reported outcome instruments for use in patients with articular cartilage lesions undergoing cartilage repair interventions. Methods: Nonsystematic literature search identifying measures addressing pain...... constructs at all levels according to the International Classification of Functioning. Conclusions: Because there is no obvious superiority of either instrument at this time, both outcome measures are recommended for use in cartilage repair. Rescaling of the Lysholm Scoring Scale has been suggested......, and confirmatory longitudinal studies are needed prior to recommending this scale for use in cartilage repair. Inclusion of a generic measure is feasible in cartilage repair studies and allows analysis of health-related quality of life and health economic outcomes. The Marx or Tegner Activity Rating Scales...

  18. Green chemistry: A tool in Pharmaceutical Chemistry

    OpenAIRE

    Smita Talaviya; Falguni Majumdar

    2012-01-01

    Green chemistry expresses an area of research developing from scientific discoveries about pollution awareness and it utilizes a set of principles that reduces or eliminates the use or generation of hazardous substances in all steps of particular synthesis or process. Chemists and medicinal scientists can greatly reduce the risk to human health and the environment by following all the valuable principles of green chemistry. The most simple and direct way to apply green chemistry in pharmaceut...

  19. From Matter to Life:Chemistry?Chemistry!

    Institute of Scientific and Technical Information of China (English)

    Jean-Marie; LEHN

    2007-01-01

    1 Results Animate as well as inanimate matter,living organisms as well as materials,are formed of molecules and of the organized entities resulting from the interaction of molecules with each other.Chemistry provides the bridge between the molecules of inanimate matter and the highly complex molecular architectures and systems which make up living organisms. Synthetic chemistry has developed a very powerful set of methods for constructing ever more complex molecules.Supramolecular chemistry seeks to con...

  20. The Design and Development of Online Course Materials: Some Features and Recommendations El diseño y desarrollo de materiales para cursos en línea: algunos rasgos y recomendaciones

    Directory of Open Access Journals (Sweden)

    Liliana Cuesta

    2010-04-01

    Full Text Available This article discusses various features in the design and implementation of online course materials. The author provides a critical review of some instructional design patterns and expands on the alignment among instruction, motivation and learners' performances as part of a curriculum design process. In this context, the author emphasizes the value of permanent analysis and assessment to support an efficient management of online environments in which knowledge construction and interaction find common ground on which to evolve. The author argues in favor of steady and competent efforts to implement varied educational strategies posed both for online instructors and learners. Practical recommendations are espoused for the designers of online courses.Este artículo discute distintos rasgos relacionados con el diseño y el uso de materiales en cursos virtuales. La autora ofrece una reseña crítica de algunos patrones del diseño instruccional y ahonda en la alineación existente entre instrucción, motivación y desempeño de los estudiantes como parte de un proceso de diseño curricular. En este contexto, la autora hace énfasis en el valor que tienen el análisis y la evaluación permanentes para apoyar el manejo eficiente de los ambientes virtuales en los que la construcción de conocimiento y la interacción encuentran un lugar común para su evolución. La autora defiende la idea de hacer esfuerzos constantes y competentes para usar distintas estrategias educativas, planteadas tanto para instructores virtuales como para sus estudiantes. Finalmente, se presentan recomendaciones practicas para los diseñadores de cursos virtuales.

  1. Design Recommendation%设计动态

    Institute of Scientific and Technical Information of China (English)

    2012-01-01

    5月19日,由Tod Williams & Billie Tsien事务所设计的巴恩斯基金会新址——“花园画廊”正式投入使用。设计沿袭了原办公楼中画廊的设置,同时也融入了新的功能——花园和教室。

  2. 77 FR 10535 - Final Guidances for Industry Describing Product-Specific Bioequivalence Recommendations...

    Science.gov (United States)

    2012-02-22

    ... Bioequivalence Recommendations; Availability AGENCY: Food and Drug Administration, HHS. ACTION: Notice. SUMMARY... bioequivalence (BE) recommendations. The recommendations provide product-specific guidance on the design of BE... FR 33311), FDA announced the availability of a guidance for industry,...

  3. 78 FR 52777 - Draft Guidance for Industry on Bioequivalence Recommendations for Risperidone Injection...

    Science.gov (United States)

    2013-08-26

    ... on Bioequivalence Recommendations for Risperidone Injection; Availability AGENCY: Food and Drug... provides specific recommendations on the design of bioequivalence (BE) studies to support abbreviated new... availability of a draft guidance for industry entitled ``Bioequivalence Recommendations for Specific...

  4. Enabling drug discovery project decisions with integrated computational chemistry and informatics.

    Science.gov (United States)

    Tsui, Vickie; Ortwine, Daniel F; Blaney, Jeffrey M

    2016-10-31

    Computational chemistry/informatics scientists and software engineers in Genentech Small Molecule Drug Discovery collaborate with experimental scientists in a therapeutic project-centric environment. Our mission is to enable and improve pre-clinical drug discovery design and decisions. Our goal is to deliver timely data, analysis, and modeling to our therapeutic project teams using best-in-class software tools. We describe our strategy, the organization of our group, and our approaches to reach this goal. We conclude with a summary of the interdisciplinary skills required for computational scientists and recommendations for their training.

  5. Enabling drug discovery project decisions with integrated computational chemistry and informatics

    Science.gov (United States)

    Tsui, Vickie; Ortwine, Daniel F.; Blaney, Jeffrey M.

    2016-10-01

    Computational chemistry/informatics scientists and software engineers in Genentech Small Molecule Drug Discovery collaborate with experimental scientists in a therapeutic project-centric environment. Our mission is to enable and improve pre-clinical drug discovery design and decisions. Our goal is to deliver timely data, analysis, and modeling to our therapeutic project teams using best-in-class software tools. We describe our strategy, the organization of our group, and our approaches to reach this goal. We conclude with a summary of the interdisciplinary skills required for computational scientists and recommendations for their training.

  6. Rheumatologic rehabilitation: towards recommendations

    Directory of Open Access Journals (Sweden)

    S. Maddali Bongi

    2014-11-01

    Full Text Available Rheumatic patients are highly complex and often affected by chronic diseases. Rehabilitation is generally needed for proper management of the underlying disease. This article describes the characteristics of an effective rheumatologic rehabilitation, takes into account data published in international literature, suggests recommendations based on scientific evidence to develop a correct rehabilitation plan for rheumatic patients and proposes the basis to draw up guidelines in the field of rheumatologic rehabilitation.

  7. Current ADC Linker Chemistry.

    Science.gov (United States)

    Jain, Nareshkumar; Smith, Sean W; Ghone, Sanjeevani; Tomczuk, Bruce

    2015-11-01

    The list of ADCs in the clinic continues to grow, bolstered by the success of first two marketed ADCs: ADCETRIS® and Kadcyla®. Currently, there are 40 ADCs in various phases of clinical development. However, only 34 of these have published their structures. Of the 34 disclosed structures, 24 of them use a linkage to the thiol of cysteines on the monoclonal antibody. The remaining 10 candidates utilize chemistry to surface lysines of the antibody. Due to the inherent heterogeneity of conjugation to the multiple lysines or cysteines found in mAbs, significant research efforts are now being directed toward the production of discrete, homogeneous ADC products, via site-specific conjugation. These site-specific conjugations may involve genetic engineering of the mAb to introduce discrete, available cysteines or non-natural amino acids with an orthogonally-reactive functional group handle such as an aldehyde, ketone, azido, or alkynyl tag. These site-specific approaches not only increase the homogeneity of ADCs but also enable novel bio-orthogonal chemistries that utilize reactive moieties other than thiol or amine. This broadens the diversity of linkers that can be utilized which will lead to better linker design in future generations of ADCs.

  8. Recommending Given Names

    CERN Document Server

    Mitzlaff, Folke

    2013-01-01

    All over the world, future parents are facing the task of finding a suitable given name for their child. This choice is influenced by different factors, such as the social context, language, cultural background and especially personal taste. Although this task is omnipresent, little research has been conducted on the analysis and application of interrelations among given names from a data mining perspective. The present work tackles the problem of recommending given names, by firstly mining for inter-name relatedness in data from the Social Web. Based on these results, the name search engine "Nameling" was built, which attracted more than 35,000 users within less than six months, underpinning the relevance of the underlying recommendation task. The accruing usage data is then used for evaluating different state-of-the-art recommendation systems, as well our new \\NR algorithm which we adopted from our previous work on folksonomies and which yields the best results, considering the trade-off between prediction ...

  9. Comparing Recent Organizing Templates for Test Content between ACS Exams in General Chemistry and AP Chemistry

    Science.gov (United States)

    Holme, Thomas

    2014-01-01

    Two different versions of "big ideas" rooted content maps have recently been published for general chemistry. As embodied in the content outline from the College Board, one of these maps is designed to guide curriculum development and testing for advanced placement (AP) chemistry. The Anchoring Concepts Content Map for general chemistry…

  10. Using Computational Chemistry Activities to Promote Learning and Retention in a Secondary School General Chemistry Setting

    Science.gov (United States)

    Ochterski, Joseph W.

    2014-01-01

    This article describes the results of using state-of-the-art, research-quality software as a learning tool in a general chemistry secondary school classroom setting. I present three activities designed to introduce fundamental chemical concepts regarding molecular shape and atomic orbitals to students with little background in chemistry, such as…

  11. Design, synthesis and bioactivity of novel ALS enzyme inhibitors (II)——Molecular mechanics, quantum chemistry and structure-activity relationship studies on the herbicidal heterocyclic sulfonamide

    Institute of Scientific and Technical Information of China (English)

    陆荣健; 杨华铮; 尚贞锋; 汪惟为; 潘荫明; 赵学庄

    1996-01-01

    In view of quantum pharmacology, the structure-activity relationships of different kinds of fused heterocydic sulfonamides with the same mode of action were first investigated using molecular mechanics, quantum chemistry and discriminatory analysis. It has been found that the process of the interaction of the fused heterocydic sulfonamide with ALS enzyme involves the electropositive region of the sulfonyl bridge chain and the electronegative region of the heterocydic moiety. The herbicidal activity is related to the potency of electric charge translocation of the related regions.

  12. Fragment-Based Drug Design Facilitated by Protein-Templated Click Chemistry: Fragment Linking and Optimization of Inhibitors of the Aspartic Protease Endothiapepsin.

    Science.gov (United States)

    Mondal, Milon; Unver, M Yagiz; Pal, Asish; Bakker, Matthijs; Berrier, Stephan P; Hirsch, Anna K H

    2016-10-10

    There is an urgent need for the development of efficient methodologies that accelerate drug discovery. We demonstrate that the strategic combination of fragment linking/optimization and protein-templated click chemistry is an efficient and powerful method that accelerates the hit-identification process for the aspartic protease endothiapepsin. The best binder, which inhibits endothiapepsin with an IC50 value of 43 μm, represents the first example of triazole-based inhibitors of endothiapepsin. Our strategy could find application on a whole range of drug targets.

  13. Recent aspects of self-oscillating polymeric materials: designing self-oscillating polymers coupled with supramolecular chemistry and ionic liquid science.

    Science.gov (United States)

    Ueki, Takeshi; Yoshida, Ryo

    2014-06-14

    Herein, we summarise the recent developments in self-oscillating polymeric materials based on the concepts of supramolecular chemistry, where aggregates of molecular building blocks with non-covalent bonds evolve the temporal or spatiotemporal structure. By utilising the rhythmic oscillation of the association/dissociation of molecular aggregates coupled with the redox oscillation by the BZ reaction, novel soft materials that express similar functions as those of living matter will be achieved. Further, from the viewpoint of materials science, our recent approach to prepare self-oscillating materials that operate long-term under mild conditions will be introduced.

  14. Green chemistry: A tool in Pharmaceutical Chemistry

    Directory of Open Access Journals (Sweden)

    Smita Talaviya

    2012-07-01

    Full Text Available Green chemistry expresses an area of research developing from scientific discoveries about pollution awareness and it utilizes a set of principles that reduces or eliminates the use or generation of hazardous substances in all steps of particular synthesis or process. Chemists and medicinal scientists can greatly reduce the risk to human health and the environment by following all the valuable principles of green chemistry. The most simple and direct way to apply green chemistry in pharmaceuticals is to utilize eco-friendly, non-hazardous, reproducible and efficient solvents and catalysts in synthesis of drug molecules, drug intermediates and in researches involving synthetic chemistry. Microwave synthesis is also an important tool of green chemistry by being an energy efficient process.

  15. Environmental chemistry: Volume A

    Energy Technology Data Exchange (ETDEWEB)

    Yen, T.F.

    1999-08-01

    This is an extensive introduction to environmental chemistry for engineering and chemical professionals. The contents of Volume A include a brief review of basic chemistry prior to coverage of litho, atmo, hydro, pedo, and biospheres.

  16. Organometallic Chemistry of Molybdenum.

    Science.gov (United States)

    Lucas, C. Robert; Walsh, Kelly A.

    1987-01-01

    Suggests ways to avoid some of the problems students have learning the principles of organometallic chemistry. Provides a description of an experiment used in a third-year college chemistry laboratory on molybdenum. (TW)

  17. Chemistry for Potters.

    Science.gov (United States)

    Denio, Allen A.

    1980-01-01

    Relates pottery making to chemistry by providing chemical information about clay, its origin, composition, properties, and changes that occur during firing; also describes glaze compositions, examples of redox chemistry, salt glazing, crystalline glazes, and problems in toxicity. (CS)

  18. CHINESE JOURNAL OF CHEMISTRY

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    @@Chinese Journal of Chemistry is an international journal published in English by the Chinese Chemical Society with its editorial office hosted by Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences.

  19. Supramolecular chemistry and crystal engineering

    Indian Academy of Sciences (India)

    Ashwini Nangia

    2010-05-01

    Advances in supramolecular chemistry and crystal engineering reported from India within the last decade are highlighted in the categories of new intermolecular interactions, designed supramolecular architectures, network structures, multi-component host-guest systems, cocrystals, and polymorphs. Understanding self-assembly and crystallization through X-ray crystal structures is illustrated by two important prototypes - the large unit cell of elusive saccharin hydrate, Na16(sac)16 . 30H2O, which contains regular and irregular domains in the same structure, and by the Aufbau build up of zinc phosphate framework structures, e.g. ladder motif in [C3N2H12][Zn(HPO4)2] to layer structure in [C3N2H12][Zn2(HPO4)3] upon prolonged hydrothermal conditions. The pivotal role of accurate X-ray diffraction in supramolecular and structural studies is evident in many examples. Application of the bottomup approach to make powerful NLO and magnetic materials, design of efficient organogelators, and crystallization of novel pharmaceutical polymorphs and cocrystals show possible future directions for interdisciplinary research in chemistry with materials and pharmaceutical scientists. This article traces the evolution of supramolecular chemistry and crystal engineering starting from the early nineties and projects a center stage for chemistry in the natural sciences.

  20. Estimating Probabilities in Recommendation Systems

    CERN Document Server

    Sun, Mingxuan; Kidwell, Paul

    2010-01-01

    Recommendation systems are emerging as an important business application with significant economic impact. Currently popular systems include Amazon's book recommendations, Netflix's movie recommendations, and Pandora's music recommendations. In this paper we address the problem of estimating probabilities associated with recommendation system data using non-parametric kernel smoothing. In our estimation we interpret missing items as randomly censored observations and obtain efficient computation schemes using combinatorial properties of generating functions. We demonstrate our approach with several case studies involving real world movie recommendation data. The results are comparable with state-of-the-art techniques while also providing probabilistic preference estimates outside the scope of traditional recommender systems.

  1. Analyses the Practice and Methods of High School Chemistry Zetetic Experimental Design%浅析高中化学探究性实验设计的实践与方法

    Institute of Scientific and Technical Information of China (English)

    陈銮

    2014-01-01

    In the background of the new curriculum reform, combined with the practice and exploration of chemistry experiment teaching in senior high school,starting from the basic principle of the design of inquiry experiment,analyzes and summarizes the basic method of how to combine the inquiry experiment design.%在新课程改革的背景下,结合高中化学实验教学的实践与探索,从探究性实验设计的基本原则入手,分析总结了如何结合教材设计探究性实验的基本方法。

  2. Organic chemistry experiment

    Energy Technology Data Exchange (ETDEWEB)

    Mun, Seok Sik

    2005-02-15

    This book deals with organic chemistry experiments, it is divided five chapters, which have introduction, the way to write the experiment report and safety in the laboratory, basic experiment technic like recrystallization and extraction, a lot of organic chemistry experiments such as fischer esterification, ester hydrolysis, electrophilic aromatic substitution, aldol reaction, benzoin condensation, wittig reaction grignard reaction, epoxidation reaction and selective reduction. The last chapter introduces chemistry site on the internet and way to find out reference on chemistry.

  3. Microscale chemistry-based design of eco-friendly, reagent-saving and efficient pharmaceutical analysis: a miniaturized Volhard's titration for the assay of sodium chloride.

    Science.gov (United States)

    Rojanarata, Theerasak; Sumran, Krissadecha; Nateetaweewat, Paksupang; Winotapun, Weerapath; Sukpisit, Sirarat; Opanasopit, Praneet; Ngawhirunpat, Tanasait

    2011-09-15

    This work demonstrates the extended application of microscale chemistry which has been used in the educational discipline to the real analytical purposes. Using Volhard's titration for the determination of sodium chloride as a paradigm, the reaction was downscaled to less than 2 mL conducted in commercially available microcentrifuge tubes and using micropipettes for the measurement and transfer of reagents. The equivalence point was determined spectrophotometrically on the microplates which quickened the multi-sample measurements. After the validation and evaluation with bulk and dosage forms, the downsized method showed good accuracy comparable to the British Pharmacopeial macroscale method and gave satisfactory precision (intra-day, inter-day, inter-analyst and inter-equipment) with the relative standard deviation of less than 0.5%. Interestingly, the amount of nitric acid, silver nitrate, ferric alum and ammonium thiocyanate consumed in the miniaturized titration was reduced by the factors of 25, 50, 50 and 215 times, respectively. The use of environmentally dangerous dibutyl phthalate was absolutely eliminated in the proposed method. Furthermore, the release of solid waste silver chloride was drastically reduced by about 25 folds. Therefore, microscale chemistry is an attractive, facile and powerful green strategy for the development of eco-friendly, safe, and cost-effective analytical methods suitable for a sustainable environment.

  4. Recommendations for Practice: Designing Curriculum for Gifted Students / Uygulamaya Yönelik Öneriler: Üstün Zekalı Öğrenciler İçin Müfredat Tasarımı

    Directory of Open Access Journals (Sweden)

    Kimberley L. Chandler

    2015-12-01

    Full Text Available Abstract Throughout the literature of gifted education, the modifications recommended for differentiating curriculum for gifted students may be categorized as relating to content, process, product, learning environment, and (to a lesser extent affective concerns. Due to the Jacob K. Javits Gifted and Talented Students Education Program (funded by the United States Department of Education in particular, there are now data that provide evidence of some effective curriculum interventions for producing achievement gains in gifted students. Specific recommendations have been gleaned based on findings from the research and about curriculum development and implementation in gifted education (Robins & Chandler, 2013. These may prove useful for designing curriculum or facilitating the development of programming for highly able students. In this article, the author provides background information about the curricular needs of gifted students and specific recommendations for practice that can serve as a guide for key stakeholders to optimize talent and educational opportunity.. Keywords: gifted education, curriculum design, gifted students Öz Üstün zekalıların eğitimlerine ilişkin literatüre bakıldığında üstün zekalı öğrenciler için önerilen müfredat farklılaştırmalarıyla ilgili modifikasyonlar içerik, süreç, ürün, öğrenme ortamı ve duyuşsal (diğerlerine göre daha az derecede kategorilerle ilgili olduğu görülmektedir. Günümüzde Jacob K. Javit Üstün Zekalı ve Yetenekliler Eğitim Programı (ABD Eğitim Dpartmanı tarafından desteklenen gibi bazı uygulamalardan elde edilen veriler, bazı müfredat uygulamalarının üstün zekalı öğrenciler için etkili ve başarılı olduğuna dair kanıt sunmaktadır. Üstün zekalıların eğitiminde müfredat geliştirme ve uygulamalarıan ve araştırma bulgularına dayalı olarak özel önerilerde bulunulmuştur(Robins & Chandler, 2013. bunlar üstün yetenekli

  5. Mining and representing recommendations in actively evolving recommender systems

    DEFF Research Database (Denmark)

    Assent, Ira

    2010-01-01

    Recommender systems provide an automatic means of filtering out interesting items, usually based on past similarity of user ratings. In previous work, we have suggested a model that allows users to actively build a recommender network. Users express trust, obtain transparency, and grow (anonymous......) recommender connections. In this work, we propose mining such active systems to generate easily understandable representations of the recommender network. Users may review these representations to provide active feedback. This approach further enhances the quality of recommendations, especially as topics...... of interest change over time. Most notably, it extends the amount of control users have over the model that the recommender network builds of their interests....

  6. Developing an online chemistry laboratory for non-chemistry majors

    Science.gov (United States)

    Poole, Jacqueline H.

    Distance education, also known as online learning, is student-centered/self-directed educational opportunities. This style of learning is expanding in scope and is increasingly being accepted throughout the academic curriculum as a result of its flexibility for the student as well as the cost-effectiveness for the institution. Nevertheless, the introduction of online science courses including chemistry and physics have lagged behind due to the challenge of re-creation of the hands-on laboratory learning experience. This dissertation looks at the effectiveness of the design of a series of chemistry laboratory experiments for possible online delivery that provide students with simulated hands-on experiences. One class of college Chemistry 101 students conducted chemistry experiments inside and outside of the physical laboratory using instructions on Blackboard and Late Nite Labs(TM). Learning outcomes measured by (a) pretests, (b) written laboratory reports, (c) posttest assessments, (d) student reactions as determined by a questionnaire, and (e) a focus group interview were utilized to compare both types of laboratory experiences. The research findings indicated learning outcomes achieved by students outside of the traditional physical laboratory were statistically greater than the equivalent face-to-face instruction in the traditional laboratory. Evidence from student reactions comparing both types of laboratory formats (online and traditional face-to-face) indicated student preference for the online laboratory format. The results are an initial contribution to the design of a complete sequence of experiments that can be performed independently by online students outside of the traditional face-to-face laboratory that will satisfy the laboratory requirement for the two-semester college Chemistry 101 laboratory course.

  7. Clinical Recommendation: Vulvovaginitis.

    Science.gov (United States)

    Zuckerman, Andrea; Romano, Mary

    2016-12-01

    Vulvovaginitis is a commonly encountered condition among prepubertal and adolescent females. The objective of this report is to provide the latest evidence regarding the diagnosis and management of vulvovaginitis in prepubertal and adolescent females. In this systematic review we used the Grading of Recommendations Assessment, Development and Evaluation evidence system. Vulvovaginal complaints are common in the pediatric and adolescent age group. The patient's age in conjunction with history and associated complaints will guide evaluation, diagnosis, and treatment. Treatment should include counseling on hygiene and voiding techniques as well as therapy for any specific pathogens identified.

  8. Personalized professional content recommendation

    Science.gov (United States)

    Xu, Songhua

    2015-10-27

    A personalized content recommendation system includes a client interface configured to automatically monitor a user's information data stream transmitted on the Internet. A hybrid contextual behavioral and collaborative personal interest inference engine resident to a non-transient media generates automatic predictions about the interests of individual users of the system. A database server retains the user's personal interest profile based on a plurality of monitored information. The system also includes a server programmed to filter items in an incoming information stream with the personal interest profile and is further programmed to identify only those items of the incoming information stream that substantially match the personal interest profile.

  9. Teaching Green and Sustainable Chemistry: A Revised One-Semester Course Based on Inspirations and Challenges

    Science.gov (United States)

    Marteel-Parrish, Anne E.

    2014-01-01

    An elective course, "Toward the Greening of Our Minds": Green and Sustainable Chemistry, has been offered at Washington College since 2005. This new course without laboratory is designed for chemistry and biology majors and minors who have previously taken two semesters of general chemistry and organic chemistry. Due to the popularity of…

  10. American College of Medical Genetics recommendations for the design and performance expectations for clinical genomic copy number microarrays intended for use in the postnatal setting for detection of constitutional abnormalities.

    Science.gov (United States)

    Kearney, Hutton M; South, Sarah T; Wolff, Daynna J; Lamb, Allen; Hamosh, Ada; Rao, Kathleen W

    2011-07-01

    Genomic copy number microarrays have significantly increased the diagnostic yield over a karyotype for clinically significant imbalances in individuals with developmental delay, intellectual disability, multiple congenital anomalies, and autism, and they are now accepted as a first tier diagnostic test for these indications. As it is not feasible to validate microarray technology that targets the entire genome in the same manner as an assay that targets a specific gene or syndromic region, a new paradigm of validation and regulation is needed to regulate this important diagnostic technology. We suggest that these microarray platforms be evaluated and manufacturers regulated for the ability to accurately measure copy number gains or losses in DNA (analytical validation) and that the subsequent interpretation of the findings and assignment of clinical significance be determined by medical professionals with appropriate training and certification. To this end, the American College of Medical Genetics, as the professional organization of board-certified clinical laboratory geneticists, herein outlines recommendations for the design and performance expectations for clinical genomic copy number microarrays and associated software intended for use in the postnatal setting for detection of constitutional abnormalities.

  11. Surface chemistry essentials

    CERN Document Server

    Birdi, K S

    2013-01-01

    Surface chemistry plays an important role in everyday life, as the basis for many phenomena as well as technological applications. Common examples range from soap bubbles, foam, and raindrops to cosmetics, paint, adhesives, and pharmaceuticals. Additional areas that rely on surface chemistry include modern nanotechnology, medical diagnostics, and drug delivery. There is extensive literature on this subject, but most chemistry books only devote one or two chapters to it. Surface Chemistry Essentials fills a need for a reference that brings together the fundamental aspects of surface chemistry w

  12. Maximizing profit using recommender systems

    CERN Document Server

    Das, Aparna; Ricketts, Daniel

    2009-01-01

    Traditional recommendation systems make recommendations based solely on the customer's past purchases, product ratings and demographic data without considering the profitability the items being recommended. In this work we study the question of how a vendor can directly incorporate the profitability of items into its recommender so as to maximize its expected profit while still providing accurate recommendations. Our approach uses the output of any traditional recommender system and adjust them according to item profitabilities. Our approach is parameterized so the vendor can control how much the recommendation incorporating profits can deviate from the traditional recommendation. We study our approach under two settings and show that it achieves approximately 22% more profit than traditional recommendations.

  13. Ebola virus: recommendations

    CERN Multimedia

    CERN Medical Service

    2014-01-01

    The CERN Medical Service has been closely following, in particular via the WHO, the development of the Ebola virus outbreak currently affecting some African countries. This infectious disease may be passed on through direct contact with the bodily fluids of a sick person.   Based on the recommendations of the WHO and the two Host States, Switzerland and France, as updated on their respective websites, so far there has been no ban on travel to the countries concerned. However, unless it is absolutely essential, you are advised not to visit any of the countries affected by Ebola (Guinea, Republic of Sierra Leone, Liberia, Nigeria). The two Host States have established an alert system, and a check is carried out on departure from the airports of those countries. It is strongly recommended that you contact the Medical Service if you are travelling to those countries. We remind you to observe the basic rules of hygiene such as frequent hand washing, whatever your destination. The Medical Service is...

  14. Preventing Recommendation Attack in Trust-Based Recommender Systems

    Institute of Scientific and Technical Information of China (English)

    Fu-Guo Zhang

    2011-01-01

    Despite its success,similarity-based collaborative filtering suffers from some limitations,such as scalability,sparsity and recommendation attack.Prior work has shown incorporating trust mechanism into traditional collaborative filtering recommender systems can improve these limitations.We argue that trust-based recommender systems are facing novel recommendation attack which is different from the profile injection attacks in traditional recommender system.To the best of our knowledge,there has not any prior study on recommendation attack in a trust-based recommender system.We analyze the attack problem,and find that "victim" nodes play a significant role in the attack.Furthermore,we propose a data provenance method to trace malicious users and identify the "victim" nodes as distrust users of recommender system.Feasibility study of the defend method is done with the dataset crawled from Epinions website.

  15. Exploring visuospatial thinking in chemistry learning

    Science.gov (United States)

    Wu, Hsin-Kai; Shah, Priti

    2004-05-01

    In this article, we examine the role of visuospatial cognition in chemistry learning. We review three related kinds of literature: correlational studies of spatial abilities and chemistry learning, students' conceptual errors and difficulties understanding visual representations, and visualization tools that have been designed to help overcome these limitations. On the basis of our review, we conclude that visuospatial abilities and more general reasoning skills are relevant to chemistry learning, some of students' conceptual errors in chemistry are due to difficulties in operating on the internal and external visuospatial representations, and some visualization tools have been effective in helping students overcome the kinds of conceptual errors that may arise through difficulties in using visuospatial representations. To help students understand chemistry concepts and develop representational skills through supporting their visuospatial thinking, we suggest five principles for designing chemistry visualization tools: (1) providing multiple representations and descriptions, (2) making linked referential connections visible, (3) presenting the dynamic and interactive nature of chemistry, (4) promoting the transformation between 2D and 3D, and (5) reducing cognitive load by making information explicit and integrating information for students.

  16. Handbook of computational quantum chemistry

    CERN Document Server

    Cook, David B

    2005-01-01

    Quantum chemistry forms the basis of molecular modeling, a tool widely used to obtain important chemical information and visual images of molecular systems. Recent advances in computing have resulted in considerable developments in molecular modeling, and these developments have led to significant achievements in the design and synthesis of drugs and catalysts. This comprehensive text provides upper-level undergraduates and graduate students with an introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations.Wri

  17. Combinatorial chemistry in the agrosciences.

    Science.gov (United States)

    Lindell, Stephen D; Pattenden, Lisa C; Shannon, Jonathan

    2009-06-15

    Combinatorial chemistry and high throughput screening have had a profound effect upon the way in which agrochemical companies conduct their lead discovery research. The article reviews recent applications of combinatorial synthesis in the lead discovery process for new fungicides, herbicides and insecticides. The role and importance of bioavailability guidelines, natural products, privileged structures, virtual screening and X-ray crystallographic protein structures on the design of solid- and solution-phase compound libraries is discussed and illustrated.

  18. Algorithmic Strategies in Combinatorial Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    GOLDMAN,DEBORAH; ISTRAIL,SORIN; LANCIA,GIUSEPPE; PICCOLBONI,ANTONIO; WALENZ,BRIAN

    2000-08-01

    Combinatorial Chemistry is a powerful new technology in drug design and molecular recognition. It is a wet-laboratory methodology aimed at ``massively parallel'' screening of chemical compounds for the discovery of compounds that have a certain biological activity. The power of the method comes from the interaction between experimental design and computational modeling. Principles of ``rational'' drug design are used in the construction of combinatorial libraries to speed up the discovery of lead compounds with the desired biological activity. This paper presents algorithms, software development and computational complexity analysis for problems arising in the design of combinatorial libraries for drug discovery. The authors provide exact polynomial time algorithms and intractability results for several Inverse Problems-formulated as (chemical) graph reconstruction problems-related to the design of combinatorial libraries. These are the first rigorous algorithmic results in the literature. The authors also present results provided by the combinatorial chemistry software package OCOTILLO for combinatorial peptide design using real data libraries. The package provides exact solutions for general inverse problems based on shortest-path topological indices. The results are superior both in accuracy and computing time to the best software reports published in the literature. For 5-peptoid design, the computation is rigorously reduced to an exhaustive search of about 2% of the search space; the exact solutions are found in a few minutes.

  19. Recommendation Process in SR1 Web Document Recommender System

    OpenAIRE

    Munteanu, Dan

    2008-01-01

    This paper presents a recommender system for web documents (given as bookmarks). The system uses for classification a combination of content, event and collaborative filters and for recommendation a modified Pearson-r algorithm. The algorithm for recommendation is using not only the correlation between users but also the similarity between classes. Some experimental results that support this approach are also presented.

  20. Recommendation in evolving online networks

    Science.gov (United States)

    Hu, Xiao; Zeng, An; Shang, Ming-Sheng

    2016-02-01

    Recommender system is an effective tool to find the most relevant information for online users. By analyzing the historical selection records of users, recommender system predicts the most likely future links in the user-item network and accordingly constructs a personalized recommendation list for each user. So far, the recommendation process is mostly investigated in static user-item networks. In this paper, we propose a model which allows us to examine the performance of the state-of-the-art recommendation algorithms in evolving networks. We find that the recommendation accuracy in general decreases with time if the evolution of the online network fully depends on the recommendation. Interestingly, some randomness in users' choice can significantly improve the long-term accuracy of the recommendation algorithm. When a hybrid recommendation algorithm is applied, we find that the optimal parameter gradually shifts towards the diversity-favoring recommendation algorithm, indicating that recommendation diversity is essential to keep a high long-term recommendation accuracy. Finally, we confirm our conclusions by studying the recommendation on networks with the real evolution data.

  1. Fusing recommendations for social bookmarking web sites

    NARCIS (Netherlands)

    Bogers, T.; Bosch, A.P.J. van den

    2011-01-01

    Social bookmarking Web sites are rapidly growing in popularity. Recommender systems, a promising remedy to the information overload accompanying the explosive growth in content, are designed to identify which unseen content might be of interest to a particular user, based on his or her past preferen

  2. Wind Farm Recommendation Report

    Energy Technology Data Exchange (ETDEWEB)

    John Reisenauer

    2011-05-01

    On April 21, 2011, an Idaho National Laboratory (INL) Land Use Committee meeting was convened to develop a wind farm recommendation for the Executive Council and a list of proposed actions for proceeding with the recommendation. In terms of land use, the INL Land Use Committee unanimously agrees that Site 6 is the preferred location of the alternatives presented for an INL wind farm. However, further studies and resolution to questions raised (stated in this report) by the INL Land Use Committee are needed for the preferred location. Studies include, but are not limited to, wind viability (6 months), bats (2 years), and the visual impact of the wind farm. In addition, cultural resource surveys and consultation (1 month) and the National Environmental Policy Act process (9 to 12 months) need to be completed. Furthermore, there is no documented evidence of developers expressing interest in constructing a small wind farm on INL, nor a specific list of expectations or concessions for which a developer might expect INL to cover the cost. To date, INL assumes the National Environmental Policy Act activities will be paid for by the Department of Energy and INL (the environmental assessment has only received partial funding). However, other concessions also may be expected by developers such as roads, fencing, power line installation, tie-ins to substations, annual maintenance, snow removal, access control, down-time, and remediation. These types of concessions have not been documented, as a request, from a developer and INL has not identified the short and long-term cost liabilities for such concessions should a developer expect INL to cover these costs. INL has not identified a go-no-go funding level or the priority this Wind Farm Project might have with respect to other nuclear-related projects, should the wind farm remain an unfunded mandate. The Land Use Committee recommends Legal be consulted to determine what, if any, liabilities exist with the Wind Farm Project and

  3. On Imprecise Investment Recommendations

    Directory of Open Access Journals (Sweden)

    Piasecki Krzysztof

    2014-08-01

    Full Text Available The return rate is considered here as a fuzzy probabilistic set. Then the expected return is obtained as a fuzzy subset in the real line. This result is a theoretical foundation for new investment strategies. All considered strategies result of comparison profit fuzzy index and limit value. In this way we obtain an imprecise investment recommendation. Financial equilibrium criteria are a special case of comparison of the profit index and the limit value. The following criteria are generalized here: the Sharpe's Ratio, the Jensen's Alpha and the Treynor's Ratio. Moreover, the safety-first criteria are generalized here for the fuzzy case. The Roy Criterion, the Kataoka Criterion and the Telser Criterion are also generalized. Obtained results show that proposed theory is useful for the investment applications.

  4. Personalized professional content recommendation

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Songhua

    2015-10-27

    A personalized content recommendation system includes a client interface configured to automatically monitor a user's information data stream transmitted on the Internet. A hybrid contextual behavioral and collaborative personal interest inference engine resident to a non-transient media generates automatic predictions about the interests of individual users of the system. A database server retains the user's personal interest profile based on a plurality of monitored information. The system also includes a server programmed to filter items in an incoming information stream with the personal interest profile and is further programmed to identify only those items of the incoming information stream that substantially match the personal interest profile.

  5. OARSI Clinical Trials Recommendations

    DEFF Research Database (Denmark)

    Kraus, V B; Blanco, F J; Englund, M

    2015-01-01

    The objective of this work was to describe requirements for inclusion of soluble biomarkers in osteoarthritis (OA) clinical trials and progress toward OA-related biomarker qualification. The Guidelines for Biomarkers Working Group, representing experts in the field of OA biomarker research from...... of reasons but in particular, to determine whether biomarkers are useful in identifying those individuals most likely to receive clinically important benefits from an intervention; and to determine whether biomarkers are useful for identifying individuals at earlier stages of OA in order to institute...... both academia and industry, convened to discuss issues related to soluble biomarkers and to make recommendations for their use in OA clinical trials based on current knowledge and anticipated benefits. This document summarizes current guidance on use of biomarkers in OA clinical trials...

  6. National Recommended Water Quality Criteria

    Data.gov (United States)

    U.S. Environmental Protection Agency — The National Recommended Water Quality Criteria is a compilation of national recommended water quality criteria for the protection of aquatic life and human health...

  7. Classification of Recommender Expertise in the Wikipedia Recommender System

    DEFF Research Database (Denmark)

    Jensen, Christian D.; Pilkauskas, Povilas; Lefévre, Thomas

    2011-01-01

    feedback from recommenders that the user has agreed with in the past. This exposes the problem that most recommenders are not equally competent in all subject areas. The first WRS prototype did not include an evaluation of the areas of expertise of recommenders, so the trust metric used in the article...... ratings reflected the average competence of recommenders across all subject areas. We have now developed a new version of the WRS, which evaluates the expertise of recommenders within different subject areas. In order to do this, we need to identify a way to classify the subject area of all the articles...

  8. Restructuring the sequence of chemical concepts in the curriculum: The effect on secondary students' understanding of and attitudes toward chemistry

    Science.gov (United States)

    Scali, John C.

    This action-research study explored the effect of restructuring the order of concept introduction on students' acquisition and retention of chemistry concepts and students' attitudes toward chemistry and interest in science in general. Students in two Honors year-long chemistry courses, taught by the same instructor, participated in this study. One section was taught using a traditional curriculum where concepts start with the submicroscopic and proceed to macroscopic, and a restructured curriculum in which concepts were developed starting from the macroscopic level to the submicroscopic level. The content in both sections targeted specific district-determined learning objectives. The instructor used a student-centered instructional approach in both classes. Unit tests were designed to enable comparison of performance on concepts tied to the learning objectives throughout the year across the two classes. Students in both classes took the same final examination. Student-generated questions were collected to ascertain student understanding of learning objectives at the point of content introduction. Students in both classes also took the Attitudes Toward Chemistry Survey at the beginning and the end of the school year. Analysis of unit test items and the final examination show a significant difference in favor of students in the restructured section specifically on test items that targeted the upper levels of Bloom's taxonomy, showing a positive effect on content acquisition, understanding and retention. Analysis of surveys reflects no significant difference between the sections in terms of attitudes toward chemistry or interest in science. Findings from this study demonstrate that a curriculum intervention focused on changing the sequence of concept introduction can lead to more meaningful learning of chemistry concepts. Implications include reorganization of content in all levels of chemistry. Recommendations for future research include studying the long

  9. 《大学化学》多媒体课件的设计与制作%Design and Facture of Multimedia Courseware to‘College Chemistry'

    Institute of Scientific and Technical Information of China (English)

    陈前火; 叶瑞洪; 王世铭; 张昕

    2003-01-01

    在现代教育科学理论指导下,利用多媒体技术中的PowerPoint (Microsoft Corporation)、Adobe Photoshop (Adobe Systems Incorporated)、CS ChemOffice (CambridgeSoft Corporation)、 ACDLabs FreeWare (Advanced Chemistry Development Inc.) 、Microsoft Recorder (Microsoft Corporation) 等软件对文本、声音、图形、图像、动画等强大的综合处理特点,完成(元素无机化学部分)PowerPoint课件的制作,并应用于教学实践取得了很好的效果.本文从课件制作过程中的模式选择、整体策略以及具体的制作等方面对于如何制作出符合教学规律,高效能地提高课堂教学质量的课件进行探索.

  10. Urgent recommendation. Interim report

    Energy Technology Data Exchange (ETDEWEB)

    Nakano, Masayuki [International Affairs and Safeguards Division, Atomic Energy Bureau, Science and Technology Agency, Tokyo (Japan)

    2000-12-01

    The Investigation Committee for Critical Accident at Uranium Processing Plant was founded immediately after the accident to investigate the cause of the accident and to establish measures to prevent the similar accident. On September 30, 1999 around 10:35, the Japan's first criticality accident occurred at JCO Co. Ltd. Uranium processing plant (auxiliary conversion plant) located at Tokai-mura Ibaraki-ken. The criticality continued on and off for approximately 20 hours after the first instantaneous criticality. The accident led the recommendation of tentative evacuation and sheltering indoors for residents living in the neighborhood. The serious exposure to neutrons happened to three workers. The dominant effect is dose due to neutrons and gamma rays from the precipitation tank. When the accident took place, three workers dissolved sequentially about 2.4 kg uranium powder with 18.8 % enrichment in the 10-litter bucket with nitric acid. The procedure of homogenization of uranium nitrate was supposed to be controlled using the shape-limited narrow storage column. Actually, however, the thick and large precipitation tank was used. As a result, about 16.6 kg of uranium was fed into the tank, which presumably caused criticality. The first notification by JCO was delayed and the following communication was not smooth. This led to the delay of correct understanding of the situation and made the initial proper response difficult, then followed by insufficient communication between the nation, prefecture, and local authority. Urgent recommendations were made on the following items; (1) Safety measures to be taken at the accident site, (2) health cares for residents and others, (3) Comprehensive safety securing at nuclear operators such as Establishment of the effective audit system, Safety education for employees and Qualification and licensing system, Safety related documents, etc. (4) Reconstruction of the government's safety regulations such as How safety

  11. Orbital interactions in chemistry

    CERN Document Server

    Albright, Thomas A; Whangbo, Myung-Hwan

    2013-01-01

    Explains the underlying structure that unites all disciplines in chemistry Now in its second edition, this book explores organic, organometallic, inorganic, solid state, and materials chemistry, demonstrating how common molecular orbital situations arise throughout the whole chemical spectrum. The authors explore the relationships that enable readers to grasp the theory that underlies and connects traditional fields of study within chemistry, thereby providing a conceptual framework with which to think about chemical structure and reactivity problems. Orbital Interactions

  12. OARSI Clinical Trials Recommendations

    DEFF Research Database (Denmark)

    Katz, J N; Losina, E; Lohmander, L S

    2015-01-01

    relating to obsolescence, fidelity of intervention delivery, and adherence and crossover. Assessment and analysis raise questions regarding blinding and clustering of observations. This paper describes methodological problems in the design and conduct of surgical randomized trials and proposes strategies......To highlight methodological challenges in the design and conduct of randomized trials of surgical interventions and to propose strategies for addressing these challenges. This paper focuses on three broad areas: enrollment; intervention; and assessment including implications for analysis. For each...... challenge raised in the paper, we propose potential solutions. Enrollment poses challenges in maintaining investigator equipoise, managing conflict of interest and anticipating that patient preferences for specific treatments may reduce enrollment. Intervention design and implementation pose challenges...

  13. Do recommender systems benefit users?

    CERN Document Server

    Yeung, Chi Ho

    2015-01-01

    Recommender systems are present in many web applications to guide our choices. They increase sales and benefit sellers, but whether they benefit customers by providing relevant products is questionable. Here we introduce a model to examine the benefit of recommender systems for users, and found that recommendations from the system can be equivalent to random draws if one relies too strongly on the system. Nevertheless, with sufficient information about user preferences, recommendations become accurate and an abrupt transition to this accurate regime is observed for some algorithms. On the other hand, we found that a high accuracy evaluated by common accuracy metrics does not necessarily correspond to a high real accuracy nor a benefit for users, which serves as an alarm for operators and researchers of recommender systems. We tested our model with a real dataset and observed similar behaviors. Finally, a recommendation approach with improved accuracy is suggested. These results imply that recommender systems ...

  14. Group theory and chemistry

    CERN Document Server

    Bishop, David M

    1993-01-01

    Group theoretical principles are an integral part of modern chemistry. Not only do they help account for a wide variety of chemical phenomena, they simplify quantum chemical calculations. Indeed, knowledge of their application to chemical problems is essential for students of chemistry. This complete, self-contained study, written for advanced undergraduate-level and graduate-level chemistry students, clearly and concisely introduces the subject of group theory and demonstrates its application to chemical problems.To assist chemistry students with the mathematics involved, Professor Bishop ha

  15. Green Chemistry Pedagogy

    Science.gov (United States)

    Kolopajlo, Larry

    2017-02-01

    This chapter attempts to show how the practice of chemistry teaching and learning is enriched by the incorporation of green chemistry (GC) into lectures and labs. To support this viewpoint, evidence from a wide range of published papers serve as a cogent argument that GC attracts and engages both science and nonscience students, enhances chemistry content knowledge, and improves the image of the field, while preparing the world for a sustainable future. Published pedagogy associated with green and sustainable chemistry is critically reviewed and discussed.

  16. Advances in quantum chemistry

    CERN Document Server

    Sabin, John R

    2013-01-01

    Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine.Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features

  17. Science Update: Analytical Chemistry.

    Science.gov (United States)

    Worthy, Ward

    1980-01-01

    Briefly discusses new instrumentation in the field of analytical chemistry. Advances in liquid chromatography, photoacoustic spectroscopy, the use of lasers, and mass spectrometry are also discussed. (CS)

  18. 酿酒专业《生物化学》课程混和式教学设计与实施的探讨%Teaching Design of Blended Learning in Biologic Chemistry of the Wine Professional Students

    Institute of Scientific and Technical Information of China (English)

    张亚洲; 吴琴; 刘海林

    2016-01-01

    以酿酒专业学生的《生物化学》课程为例,针对该课程的特点和存在的问题,阐述了在日常教学中使用混合式教学的必要性,并对生物化学中混合式教学进行了教学设计,如前期分析、教学资源的设计、学习活动的设计和学习评价等几个方面。结果发现通过《生物化学》的混合式教学改革可以在一定的程度上提高学生在学习上的主动性和积极性,并取得较好的教学成果。%With the diversification of education resources and teaching methods, it is a new idea and method for the teaching reform of higher education. Taking the Biological Chemistry course of the wine professional students as an example, the necessity of using blended teaching from several aspects in daily teaching was expounded, such as the design of pre-analysis, the design of teaching resources, and the design and evaluation of learning activity.

  19. Dexamethasone-(C21-phosphoramide-[anti-EGFR]: molecular design, synthetic organic chemistry reactions, and antineoplastic cytotoxic potency against pulmonary adenocarcinoma (A549

    Directory of Open Access Journals (Sweden)

    Coyne CP

    2016-08-01

    did not significantly modify the ex vivo antineoplastic cytotoxicity of dexamethasone against pulmonary adenocarcinoma at and between the standardized dexamethasone equivalent concentrations of 10-9 M and 10-5 M. Rapid increases in antineoplastic cytotoxicity were observed at and between the dexamethasone equivalent concentrations of 10-9 M and 10-7 M where cancer cell death increased from 7.7% to a maximum of 64.9% (92.3%–35.1% residual survival, respectively, which closely paralleled values for “free” noncovalently bound dexamethasone. Discussion: Organic chemistry reaction regimens were optimized to develop a multiphase synthesis regimen for dexamethasone-(C21-phosphoramide-[anti-EGFR]. Attributes of dexamethasone-(C21-phosphoramide-[anti-EGFR] include a high dexamethasone molar incorporation-index, lack of extraneous chemical group introduction, retained EGFR-binding avidity (“targeted” delivery properties, and potential to enhance long-term pharmaceutical moiety effectiveness. Keywords: dexamethasone, anti-EGFR, organic chemistry reactions, synthesis, selective “targeted” delivery, covalent immunopharmaceuticals, EGFR 

  20. Combining supramolecular chemistry with biology.

    Science.gov (United States)

    Uhlenheuer, Dana A; Petkau, Katja; Brunsveld, Luc

    2010-08-01

    Supramolecular chemistry has primarily found its inspiration in biological molecules, such as proteins and lipids, and their interactions. Currently the supramolecular assembly of designed compounds can be controlled to great extent. This provides the opportunity to combine these synthetic supramolecular elements with biomolecules for the study of biological phenomena. This tutorial review focuses on the possibilities of the marriage of synthetic supramolecular architectures and biological systems. It highlights that synthetic supramolecular elements are for example ideal platforms for the recognition and modulation of proteins and cells. The unique features of synthetic supramolecular systems with control over size, shape, valency, and interaction strength allow the generation of structures fitting the demands to approach the biological problems at hand. Supramolecular chemistry has come full circle, studying the biology and its molecules which initially inspired its conception.

  1. Ideograms for Physics and Chemistry

    CERN Document Server

    García-Risueño, Pablo; Verges, Natalia

    2016-01-01

    Ideograms (symbols that represent a word or idea) have great communicative value. They refer to concepts in a simple manner, easing the understanding of related ideas. Moreover, ideograms can simplify the often cumbersome notation used in the fields of Physics and physical Chemistry. Nonetheless only a few specific ideograms for these fields have been defined to date. In this work we propose that the scientific community follows the example of Mathematics -as well as that of oriental languages- and bestows a more important role upon ideograms. To support this thesis we propose ideograms for essential concepts in Physics and Chemistry. They are designed to be intuitive, and their goal is to make equations easier to read and understand. Our symbols are included in a publicly available Latex package (svrsymbols).

  2. Classification of Recommender Expertise in the Wikipedia Recommender System

    DEFF Research Database (Denmark)

    Jensen, Christian D.; Pilkauskas, Povilas; Lefevre, Thomas

    2011-01-01

    to the quality of articles. The Wikipedia Recommender System (WRS) was developed to help users determine the credibility of articles based on feedback from other Wikipedia users. The WRS implements a collaborative filtering system with trust metrics, i.e., it provides a rating of articles "which emphasizes...... feedback from recommenders that the user has agreed with in the past. This exposes the problem that most recommenders are not equally competent in all subject areas. The first WRS prototype did not include an evaluation of the areas of expertise of recommenders, so the trust metric used in the article...... ratings reflected the average competence of recommenders across all subject areas. We have now developed a new version of the WRS, which evaluates the expertise of recommenders within different subject areas. In order to do this, we need to identify a way to classify the subject area of all the articles...

  3. Algorithms for Academic Search and Recommendation Systems

    DEFF Research Database (Denmark)

    Amolochitis, Emmanouil

    2014-01-01

    In this work we present novel algorithms for academic search, recommendation and association rules mining. In the first part of the work we introduce a novel hierarchical heuristic scheme for re-ranking academic publications. The scheme is based on the hierarchical combination of a custom...... are part of a developed Movie Recommendation system, the first such system to be commercially deployed in Greece by a major Triple Play services provider. In the third part of the work we present the design of a quantitative association rule mining algorithm. The introduced mining algorithm processes...... a specific number of user histories in order to generate a set of association rules with a minimally required support and confidence value. We have introduced a post processor that uses the generated association rules and improves the quality (in terms of recall) of the original recommendation functionality....

  4. Characterizing High School Chemistry Teachers' Use of Assessment Data via Latent Class Analysis

    Science.gov (United States)

    Harshman, Jordan; Yezierski, Ellen

    2016-01-01

    In this study, which builds on a previous qualitative study and literature review, high school chemistry teachers' characteristics regarding the design of chemistry formative assessments and interpretation of results for instructional improvement are identified. The Adaptive Chemistry Assessment Survey for Teachers (ACAST) was designed to elicit…

  5. Recommendation Process in SR1 Web Document Recommender System

    Directory of Open Access Journals (Sweden)

    Dan MUNTEANU

    2008-12-01

    Full Text Available This paper presents a recommender system for web documents (given as bookmarks. The system uses for classification a combination of content, event and collaborative filters and for recommendation a modified Pearson-r algorithm. The algorithm for recommendation is using not only the correlation between users but also the similarity between classes. Some experimental results that support this approach are also presented.

  6. [Recommendations for neonatal transport].

    Science.gov (United States)

    Moreno Hernando, J; Thió Lluch, M; Salguero García, E; Rite Gracia, S; Fernández Lorenzo, J R; Echaniz Urcelay, I; Botet Mussons, F; Herranz Carrillo, G; Sánchez Luna, M

    2013-08-01

    During pregnancy, it is not always possible to identify maternal or foetal risk factors. Infants requiring specialised medical care are not always born in centres providing intensive care and will need to be transferred to a referral centre where intensive care can be provided. Therefore Neonatal Transport needs to be considered as part of the organisation of perinatal health care. The aim of Neonatal Transport is to transfer a newborn infant requiring intensive care to a centre where specialised resources and experience can be provided for the appropriate assessment and continuing treatment of a sick newborn infant. Intrauterine transfer is the ideal mode of transport when the birth of an infant with risk factors is diagnosed. Unfortunately, not all problems can be detected in advance with enough time to safely transfer a pregnant woman. Around 30- 50% of risk factors will be diagnosed during labour or soon after birth. Therefore, it is important to have the knowledge and resources to resuscitate and stabilise a newborn infant, as well as a specialised neonatal transport system. With this specialised transport it is possible to transfer newly born infants with the same level of care that they would receive if they had been born in a referral hospital, without increasing their risks or affecting the wellbeing of the newborn. The Standards Committee of the Spanish Society of Neonatology reviewed and updated recommendations for intrauterine transport and indications for neonatal transfer. They also reviewed organisational and logistic factors involved with performing neonatal transport. The Committee review included the type of personnel who should be involved; communication between referral and receiving hospitals; documentation; mode of transport; equipment to stabilise newly born infants; management during transfer, and admission at the referral hospital.

  7. 高中《实验化学》内容设计的创新点%An Exploration into the Innovative Straits in the Content Design of High School Experimental Chemistry

    Institute of Scientific and Technical Information of China (English)

    兰子平; 李琪; 王会

    2011-01-01

    New textbook is a necessity and the major content for the implementation of new curricular reform. By aid of bibliographical reference, an exploration was made into the innovation points in the content design of high school Experimental Chemistry published by Jiangsu Educational Press. The findings show that the innovation points lie chiefly in the following aspects: careful selection and design of the experimental content; an increase of explorativeness, real-life orientation and fun in aspects like the structural design and question design. The book boasts its rich design formats, interesting content and the well- arranged hierarchies. By application of methods like induction, analogy and thinking migration, it makes a lot easier to handle and master the experimental approaches and the use of the experiments listed in the book in classroom teaching can enlighten innovatory thinking and help develop students' experimental skills and their scientific literacy.%运用文献参考法探讨江苏教育出版新教材《实验化学》内容设计的创新点.《实验化学》内容设计的创新点,主要体现在实验内容进行精心选择和设计,实验内容的结构设计,问题设计,探究性,生活化、趣味性明显增加.本书设计形式多样,内容有趣,层次性强.运用归纳和类比及思维迁移的方法,有助于操作实验并掌握其方法;利用所选实验教学有利于启迪学生的创新思维,提高学生的实验技能和科学素养等.

  8. PREFACE: 10th Joint Conference on Chemistry

    Science.gov (United States)

    2016-02-01

    The 10th Joint Conference on Chemistry is an international conference organized by 4 chemistry departments of 4 universities in central Java, Indonesia. The universities are Sebelas Maret University, Diponegoro University, Semarang State University and Soedirman University. The venue was at Solo, Indonesia, at September 8-9, 2015. The total conference participants are 133 including the invited speakers. The conference emphasized the multidisciplinary chemical issue and impact of today's sustainable chemistry which covering the following topics: • Material innovation for sustainable goals • Development of renewable and sustainable energy based on chemistry • New drug design, experimental and theoretical methods • Green synthesis and characterization of material (from molecule to functionalized materials) • Catalysis as core technology in industry • Natural product isolation and optimization

  9. Distributed scaffolding: Wiki collaboration among Latino high school chemistry students

    Science.gov (United States)

    O'Sullivan, Edwin Duncan, Jr.

    The primary purpose of this study was to evaluate if wiki collaboration among Latino high school chemistry students can help reduce the science achievement gap between Latino and White students. The study was a quasi-experimental pre/post control group mixed-methods design. It used three intact sections of a high school chemistry course. The first research question asked if there is a difference in academic achievement between a treatment and control group on selected concepts from the topics of bonding, physical changes, and chemical changes, when Latino high school chemistry students collaborate on a quasi-natural wiki project. Overall results for all three activities (Bonding, Physical Changes, and Chemical Changes) indicated no significant difference between the wiki and control group. However, students performing the chemical changes activity did significantly better than their respective control group. Furthermore, there was a significant association, with large effect size, between group membership and ability to overcome the misconception that aqueous ionic reactants in precipitation reactions exist as molecular pairs of ions. Qualitative analysis of classroom and computer lab dialogue, discussion board communication, student focus groups, teacher interviews, and wiki content attributes the better performance of the chemical changes wiki group to favorable differences in intersubjectivity and calibrated assistance, as well as learning about submicroscopic representations of precipitation reactions in multiple contexts. Furthermore, the nonsignificant result overall points to an aversion to peer editing as a possible cause. Drawing considerably on Vygotsky and Piaget, the results are discussed within the context of how distributed scaffolding facilitated medium levels of cognitive conflict. The second research question asked what the characteristics of distributed metacognitive scaffolding are when Latino high school chemistry students collaborate on a quasi

  10. Chemistry in Microfluidic Channels

    Science.gov (United States)

    Chia, Matthew C.; Sweeney, Christina M.; Odom, Teri W.

    2011-01-01

    General chemistry introduces principles such as acid-base chemistry, mixing, and precipitation that are usually demonstrated in bulk solutions. In this laboratory experiment, we describe how chemical reactions can be performed in a microfluidic channel to show advanced concepts such as laminar fluid flow and controlled precipitation. Three sets of…

  11. Exercises in Computational Chemistry

    DEFF Research Database (Denmark)

    Spanget-Larsen, Jens

    2016-01-01

    A selection of HyperChem© PC-exercises in computational chemistry. Answers to most questions are appended (Roskilde University 2014-16).......A selection of HyperChem© PC-exercises in computational chemistry. Answers to most questions are appended (Roskilde University 2014-16)....

  12. Physical Chemistry of Molecular

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    @@ Established in 2009, the group consists of six researchers and more than 70 research assistants and graduate students from the CAS Key Laboratory of Molecular Nanostructures and Nanotechnologies at the CAS Institute of Chemistry.Its research focuses on the physical chemistry involved in molecular assembly, molecular nanostructures, functional nanomaterials and conceptual nano-devices.

  13. The Breath of Chemistry

    DEFF Research Database (Denmark)

    Josephsen, Jens

    The present preliminary text is a short thematic presentation in biological inorganic chemistry meant to illustrate general and inorganic (especially coordination) chemistry in biochemistry. The emphasis is on molecular models to explain features of the complicated mechanisms essential to breathing...

  14. Bioorganic and bioinorganic chemistry.

    Science.gov (United States)

    Constable, Edwin C; Housecroft, Catherine E; Creus, Marc; Gademann, Karl; Giese, Bernd; Ward, Thomas R; Woggon, Wolf D; Chougnet, Antoinette

    2010-01-01

    The interdisciplinary projects in bioinorganic and bioorganic chemistry of the Department of Chemistry, University of Basel led to the preparation of new systems that mimic biologically important processes and to the discovery of compounds from natural sources which are very promising with respect to medical applications. The advances in these areas are reported here.

  15. Mathematics and Chemistry

    Science.gov (United States)

    Henson, R.; Stumbles, A.

    1977-01-01

    The relationship between mathematics and chemistry has been changing rapidly in recent years. Some chemistry teachers have experienced difficulties in their teaching with the introduction of modern mathematics in the schools. Some suggestions for reinforcing the concepts and language of modern mathematics are put forth. (Author/MA)

  16. Chemistry of americium

    Energy Technology Data Exchange (ETDEWEB)

    Schulz, W.W.

    1976-01-01

    Essential features of the descriptive chemistry of americium are reviewed. Chapter titles are: discovery, atomic and nuclear properties, collateral reading, production and uses, chemistry in aqueous solution, metal, alloys, and compounds, and, recovery, separation, purification. Author and subject indexes are included. (JCB)

  17. Economic assessment of nutritional recommendations.

    Science.gov (United States)

    Irz, Xavier; Leroy, Pascal; Réquillart, Vincent; Soler, Louis-Georges

    2015-01-01

    The effect of consumers' compliance with nutritional recommendations is uncertain because of potentially complex substitutions. To lift this uncertainty, we adapt a model of consumer behaviour under rationing to the case of linear nutritional constraints. Dietary adjustments are derived from information on consumer preferences, consumption levels, and nutritional contents of foods. A calibration exercise simulates, for different income groups, how the French diet would respond to various nutrition recommendations, and those behavioural adjustments are translated into health outcomes through the DIETRON epidemiological model. This allows for the ex-ante comparison of the efficiency, equity and health effects of ten nutritional recommendations. Although most recommendations impose significant taste costs on consumers, they are highly cost-effective, with the recommendations targeting salt, saturated fat, and fruits and vegetables (F&V) ranking highest in terms of efficiency. Most recommendations are also economically progressive, with the exception of that targeting F&V.

  18. Recommender systems in industrial contexts

    CERN Document Server

    Meyer, Frank

    2012-01-01

    This thesis consists of four parts: - An analysis of the core functions and the prerequisites for recommender systems in an industrial context: we identify four core functions for recommendation systems: Help do Decide, Help to Compare, Help to Explore, Help to Discover. The implementation of these functions has implications for the choices at the heart of algorithmic recommender systems. - A state of the art, which deals with the main techniques used in automated recommendation system: the two most commonly used algorithmic methods, the K-Nearest-Neighbor methods (KNN) and the fast factorization methods are detailed. The state of the art presents also purely content-based methods, hybridization techniques, and the classical performance metrics used to evaluate the recommender systems. This state of the art then gives an overview of several systems, both from academia and industry (Amazon, Google ...). - An analysis of the performances and implications of a recommendation system developed during this thesis: ...

  19. Empowering chemistry teachers for context-based education. Towards a framework for design and evaluation of a teacher professional development programme in curriculum innovations

    NARCIS (Netherlands)

    Stolk, M.J.

    2013-01-01

    Many countries experience a wave of context-based curriculum innovation aimed at meaningful student learning. During such innovations, teachers are encouraged to participate in the design of innovative context-based teaching materials. This thesis describes studies on the empowerment of Dutch chemis

  20. Improvements of primary coolant shutdown chemistry and reactor coolant system cleanup

    Energy Technology Data Exchange (ETDEWEB)

    Gaudard, G.; Gilles, B.; Mesnage, F. [EDF/GDL (France); Cattant, F. [EDF R and D (France)

    2002-07-01

    In the framework of a radiation exposure management program entitled <>, EDF aims at decreasing the mass dosimetry of nuclear power plants workers. So, the annual dose per unit, which has improved from 2.44 m.Sv in 1991 to 1.08 in 2000, should target 0.8 mSv in the year 2005 term in order to meet the results of the best nuclear operators. One of the guidelines for irradiation source term reduction is the optimization of operation parameters, including reactor coolant system (RCS) chemistry in operation, RCS shutdown chemistry and RCS cleanup improvement. This paper presents the EDF strategy for the shutdown and start up RCS chemistry optimization. All the shutdown modes have been reviewed and for each of them, the chemical specifications will be fine tuned. A survey of some US PWRs shutdown practices has been conducted for an acid and reducing shutdown chemistry implementation test at one EDF unit. This survey shows that deviating from the EPRI recommended practice for acid and reducing shutdown chemistry is possible and that critical path impact can be minimized. The paper also presents some investigations about soluble and insoluble species behavior and characterization; the study focuses here on {sup 110m}Ag, {sup 122}Sb, {sup 124}Sb and iodine contamination. Concerning RCS cleanup improvement, the paper presents two studies. The first one highlights some limited design modifications that are either underway or planned, for an increased flow rate during the most critical periods of the shutdown. The second one focuses on the strategy EDF envisions for filters and resins selection criteria. Matching the study on contaminants behavior with the study of filters and resins selection criteria should allow improving the cleanup efficiency. (authors)

  1. Biosynthetic inorganic chemistry.

    Science.gov (United States)

    Lu, Yi

    2006-08-25

    Inorganic chemistry and biology can benefit greatly from each other. Although synthetic and physical inorganic chemistry have been greatly successful in clarifying the role of metal ions in biological systems, the time may now be right to utilize biological systems to advance coordination chemistry. One such example is the use of small, stable, easy-to-make, and well-characterized proteins as ligands to synthesize novel inorganic compounds. This biosynthetic inorganic chemistry is possible thanks to a number of developments in biology. This review summarizes the progress in the synthesis of close models of complex metalloproteins, followed by a description of recent advances in using the approach for making novel compounds that are unprecedented in either inorganic chemistry or biology. The focus is mainly on synthetic "tricks" learned from biology, as well as novel structures and insights obtained. The advantages and disadvantages of this biosynthetic approach are discussed.

  2. Mother Earth Chemistry: A Laboratory Course for Nonmajors

    Science.gov (United States)

    Roberts, J. L.; Selco, J. I.; Wacks, D. B.

    1996-08-01

    Mother Earth Chemistry is a laboratory-based course designed to introduce nonscience majors to chemistry using familiar products such as beer, soap, yogurt, and cheese as well as products made from soybeans, including soymilk, tofu, and tempeh. Students make the products and learn some of the chemistry and biochemistry involved in their home manufacture as well as the rudiments of chemical analysis, stoichiometry, and the scientific method.

  3. Recommendation Sets and Choice Queries

    DEFF Research Database (Denmark)

    Viappiani, Paolo Renato; Boutilier, Craig

    2011-01-01

    Utility elicitation is an important component of many applications, such as decision support systems and recommender systems. Such systems query users about their preferences and offer recommendations based on the system's belief about the user's utility function. We analyze the connection between...... the problem of generating optimal recommendation sets and the problem of generating optimal choice queries, considering both Bayesian and regret-based elicitation. Our results show that, somewhat surprisingly, under very general circumstances, the optimal recommendation set coincides with the optimal query....

  4. Computational chemistry research

    Science.gov (United States)

    Levin, Eugene

    1987-01-01

    Task 41 is composed of two parts: (1) analysis and design studies related to the Numerical Aerodynamic Simulation (NAS) Extended Operating Configuration (EOC) and (2) computational chemistry. During the first half of 1987, Dr. Levin served as a member of an advanced system planning team to establish the requirements, goals, and principal technical characteristics of the NAS EOC. A paper entitled 'Scaling of Data Communications for an Advanced Supercomputer Network' is included. The high temperature transport properties (such as viscosity, thermal conductivity, etc.) of the major constituents of air (oxygen and nitrogen) were correctly determined. The results of prior ab initio computer solutions of the Schroedinger equation were combined with the best available experimental data to obtain complete interaction potentials for both neutral and ion-atom collision partners. These potentials were then used in a computer program to evaluate the collision cross-sections from which the transport properties could be determined. A paper entitled 'High Temperature Transport Properties of Air' is included.

  5. Nuclear chemistry progress report

    Energy Technology Data Exchange (ETDEWEB)

    Viola, V.E.; Kwiatkowski, K.

    1993-08-01

    This is the annual progress report for the Indiana University nuclear chemistry program for the 1992/1993 year. Accomplishments include the construction, testing, and initial experimental runs of the Indiana Silicon Sphere (ISiS) 4{pi} charged particle detector. ISiS is designed to study energy dissipation and multifragmentation phenomena in light-ion-induced nuclear reactions at medium-to-high energies. Its second test run was to examine 3.6 GeV {sup 3}He beam reactions at Laboratoire National Saturne (LNS) in Saclay. The development and deployment of this system has occupied a great deal of the groups effort this reporting period. Additional work includes: calculations of isotopic IMF yields in the {sup 4}He + {sup 116,124}Sn reaction; cross sections for A = 6 - 30 fragments from the {sup 4}He + {sup 28}Si reaction at 117 and 198 MeV; charging effects of passivated silicon detectors; neck emission of intermediate-mass fragments in the fission of hot heavy nuclei.

  6. Computational Chemistry and Lubrication

    Science.gov (United States)

    Zehe, Michael J.

    1998-01-01

    Members of NASA Lewis Research Center's Tribology and Surface Science Branch are applying high-level computational chemistry techniques to the development of new lubrication systems for space applications and for future advanced aircraft engines. The next generation of gas turbine engines will require a liquid lubricant to function at temperatures in excess of 350 C in oxidizing environments. Conventional hydrocarbon-based lubricants are incapable of operating in these extreme environments, but a class of compounds known as the perfluoropolyether (PFAE) liquids (see the preceding illustration) shows promise for such applications. These commercially available products are already being used as lubricants in conditions where low vapor pressure and chemical stability are crucial, such as in satellite bearings and composite disk platters. At higher temperatures, however, these compounds undergo a decomposition process that is assisted (catalyzed) by metal and metal oxide bearing surfaces. This decomposition process severely limits the applicability of PFAE's at higher temperatures. A great deal of laboratory experimentation has revealed that the extent of fluid degradation depends on the chemical properties of the bearing surface materials. Lubrication engineers would like to understand the chemical breakdown mechanism to design a less vulnerable PFAE or to develop a chemical additive to block this degradation.

  7. Expression of results in quantum chemistry physical chemistry division commission on physicochemical symbols, terminology and units

    CERN Document Server

    Whiffen, D H

    2013-01-01

    Expression of Results in Quantum Chemistry recommends the appropriate insertion of physical constants in the output information of a theoretical paper in order to make the numerical end results of theoretical work easily transformed to SI units by the reader. The acceptance of this recommendation would circumvent the need for a set of atomic units each with its own symbol and name. It is the traditional use of the phrase """"atomic units"""" in this area which has obscured the real problem. The four SI dimensions of length, mass, time, and current require four physical constants to be permitte

  8. Feature Analysis of Recommender Techniques Employed in the Recommendation Engines

    Directory of Open Access Journals (Sweden)

    Gopinath Ganapathy

    2010-01-01

    Full Text Available Problem statement: Recommender Systems (RS have become a widely researched area as it is extensively used in web usage mining and E-commerce platforms. Approach: There were a number of recommender systems available to suggest the web pages for the web users. Results: A recommender system acted as an intelligent intermediary that automatically generates and predicts information and web pages, which suit the users’ behavior and users’ needs. Conclusion: The various recommender models and analyzing the key features of those models and analyzing the features of portal sites that employ recommender systems to help the research community are the key features of this study and survey.

  9. Major Recommendations of the Regents for Legislative Action, 1978.

    Science.gov (United States)

    New York State Education Dept., Albany.

    This document lists recommendations for legislative action in all areas of education under the authority of the Regents of the University of the State of New York. The annual recommendations of the regents are designed to maintain the quality of services provided by local school districts, colleges and universities, libraries, museums, educational…

  10. 7 CFR 925.51 - Recommendation for regulation.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Recommendation for regulation. 925.51 Section 925.51... Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE GRAPES GROWN IN A DESIGNATED AREA OF SOUTHEASTERN CALIFORNIA Regulations § 925.51 Recommendation for regulation. Upon complying...

  11. Design

    DEFF Research Database (Denmark)

    Volf, Mette

    This publication is unique in its demystification and operationalization of the complex and elusive nature of the design process. The publication portrays the designer’s daily work and the creative process, which the designer is a part of. Apart from displaying the designer’s work methods...... and design parameters, the publication shows examples from renowned Danish design firms. Through these examples the reader gets an insight into the designer’s reality....

  12. Annual Report 1984. Chemistry Department

    DEFF Research Database (Denmark)

    Funck, Jytte; Nielsen, Ole John

    This report contains a brief survey of the main activities in the Chemistry Department. All articles and reports published and lectures given in 1984 are presented. The facilities and equipment are mentioned briefly. The activities are divided into the following groups: radioisotope chemistry, an......, analytical- and organic chemistry, environmental chemistry, polymer chemistry, geochemistry and waste disposal, radical chemistry, positron annihilation, mineral processing, and general.......This report contains a brief survey of the main activities in the Chemistry Department. All articles and reports published and lectures given in 1984 are presented. The facilities and equipment are mentioned briefly. The activities are divided into the following groups: radioisotope chemistry...

  13. An Atmospheric General Circulation Model with Chemistry for the CRAY T3E: Design, Performance Optimization and Coupling to an Ocean Model

    Science.gov (United States)

    Farrara, John D.; Drummond, Leroy A.; Mechoso, Carlos R.; Spahr, Joseph A.

    1998-01-01

    The design, implementation and performance optimization on the CRAY T3E of an atmospheric general circulation model (AGCM) which includes the transport of, and chemical reactions among, an arbitrary number of constituents is reviewed. The parallel implementation is based on a two-dimensional (longitude and latitude) data domain decomposition. Initial optimization efforts centered on minimizing the impact of substantial static and weakly-dynamic load imbalances among processors through load redistribution schemes. Recent optimization efforts have centered on single-node optimization. Strategies employed include loop unrolling, both manually and through the compiler, the use of an optimized assembler-code library for special function calls, and restructuring of parts of the code to improve data locality. Data exchanges and synchronizations involved in coupling different data-distributed models can account for a significant fraction of the running time. Therefore, the required scattering and gathering of data must be optimized. In systems such as the T3E, there is much more aggregate bandwidth in the total system than in any particular processor. This suggests a distributed design. The design and implementation of a such distributed 'Data Broker' as a means to efficiently couple the components of our climate system model is described.

  14. Green chemistry; La chimie verte

    Energy Technology Data Exchange (ETDEWEB)

    Colonna, P. [Institut National de la Recherche Agronomique, Dept. Caracterisation et Elaboration des Produits, 78 - Versailles (France)

    2006-07-01

    The depletion of world fossil fuel reserves and the involvement of greenhouse gases in the global warming has led to change the industrial and energy policies of most developed countries. The goal is now to reserve petroleum to the uses where it cannot be substituted, to implement renewable raw materials obtained from plants cultivation, and to consider the biodegradability of molecules and of manufactured objects by integrating the lifetime concept in their expected cycle of use. The green chemistry includes the design, development and elaboration of chemical products and processes with the aim of reducing or eliminating the use and generation of harmful compounds for the health and the environment, by adapting the present day operation modes of the chemical industry to the larger framework of the sustainable development. In addition to biofuels, this book reviews the applications of green chemistry in the different industrial processes in concern. Part 1 presents the diversity of the molecules coming from renewable carbon, in particular lignocellulose and the biotechnological processes. Part 2 is devoted to materials and treats of the overall available technological solutions. Part 3 focusses on functional molecules and chemical intermediates, in particular in sugar- and fats-chemistry. Part 4 treats of biofuels under the aspects of their production and use in today's technologies. The last part deals with the global approaches at the environmental and agricultural levels. (J.S.)

  15. Density Functionals with Broad Applicability in Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Yan; Truhlar, Donald G.

    2008-02-01

    The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. Although density functional theory is widely used in the computational chemistry community, the most popular density functional, B3LYP, has some serious shortcomings: (i) it is better for main-group chemistry than for transition metals; (ii) it systematically underestimates reaction barrier heights; (iii) it is inaccurate for interactions dominated by mediumrange correlation energy, such as van der Waals attraction, aromatic-aromatic stacking, and alkane isomerization energies. We have developed a variety of databases for testing and designing new density functionals. We used these data to design new density functionals, called M06-class (and, earlier, M05-class) functionals, for which we enforced some fundamental exact constraints such as the uniform-electron-gas limit and the absence of self-correlation energy. Our M06-class functionals depend on spin-up and spin-down electron densities (i.e., spin densities), spin density gradients, spin kinetic energy densities, and, for nonlocal (also called hybrid) functionals, Hartree-Fock exchange. We have developed four new functionals that overcome the above-mentioned difficulties: (a) M06, a hybrid meta functional, is a functional with good accuracy “across-theboard” for transition metals, main group thermochemistry, medium-range correlation energy, and barrier heights; (b) M06- 2X, another hybrid meta functional, is not good for transition metals but has excellent performance for main group chemistry, predicts accurate valence and Rydberg electronic excitation energies, and is an excellent functional for aromatic-aromatic stacking interactions; (c) M06-L is not as accurate as M06 for barrier heights but is the most accurate

  16. Context-Aware Recommender Systems

    Science.gov (United States)

    Adomavicius, Gediminas; Tuzhilin, Alexander

    The importance of contextual information has been recognized by researchers and practitioners in many disciplines, including e-commerce personalization, information retrieval, ubiquitous and mobile computing, data mining, marketing, and management. While a substantial amount of research has already been performed in the area of recommender systems, most existing approaches focus on recommending the most relevant items to users without taking into account any additional contextual information, such as time, location, or the company of other people (e.g., for watching movies or dining out). In this chapter we argue that relevant contextual information does matter in recommender systems and that it is important to take this information into account when providing recommendations. We discuss the general notion of context and how it can be modeled in recommender systems. Furthermore, we introduce three different algorithmic paradigms - contextual prefiltering, post-filtering, and modeling - for incorporating contextual information into the recommendation process, discuss the possibilities of combining several contextaware recommendation techniques into a single unifying approach, and provide a case study of one such combined approach. Finally, we present additional capabilities for context-aware recommenders and discuss important and promising directions for future research.

  17. 应用化学综合性实验的设计及探索%Design and Exploration of Comprehensive Research Experiments in Applied Chemistry

    Institute of Scientific and Technical Information of China (English)

    卢怡; 刘金库; 徐志珍; 孙学芹

    2012-01-01

    A new comprehensive research experiment is developed,in which synthesis and analysis of hexaamminecobalt(III) chloride is realized based on a series of unit experiments.Students can learn a lot of knowledge from the whole designing process and operation technologies.%我们通过设计三氯化六氨合钴的合成及组成结构分析这一应用化学专业综合性实验,使学生能从系统实验中学习解决综合性问题的方法。

  18. The Impact of Nursing Students' Prior Chemistry Experience on Academic Performance and Perception of Relevance in a Health Science Course

    Science.gov (United States)

    Boddey, Kerrie; de Berg, Kevin

    2015-01-01

    Nursing students have typically found the study of chemistry to be one of their major challenges in a nursing course. This mixed method study was designed to explore how prior experiences in chemistry might impact chemistry achievement during a health science unit. Nursing students (N = 101) studying chemistry as part of a health science unit were…

  19. From micronutrient recommendations to policy

    DEFF Research Database (Denmark)

    Timotijevic, Lada; Raats, Monique M.; Barnett, Julie

    2010-01-01

    Background/Objectives: To achieve the nutritional goals stipulated by micronutrient recommendations, greater attention must be paid to the behavioural routes to such nutritional outcomes. Coopting stakeholders and consumers into decisions regarding micronutrient recommendations is an important step...... towards achieving a greater link between micronutrient recommendations and behaviour. This study aims to examine the rationale and processes associated with consumer and stakeholder involvement in setting micronutrient recommendations across Europe. Subjects/Methods: Using the contacts established through...... the Eurreca network of excellence (commissioned by the European Commission), the research involved in-depth desk research of key documents and communication channels linked to the process of setting micronutrient recommendations across seven countries: the United Kingdom, Norway, Denmark, Germany, Spain...

  20. Gas phase ion chemistry

    CERN Document Server

    Bowers, Michael T

    1979-01-01

    Gas Phase Ion Chemistry, Volume 1 covers papers on the advances of gas phase ion chemistry. The book discusses the advances in flow tubes and the measurement of ion-molecule rate coefficients and product distributions; the ion chemistry of the earth's atmosphere; and the classical ion-molecule collision theory. The text also describes statistical methods in reaction dynamics; the state selection by photoion-photoelectron coincidence; and the effects of temperature and pressure in the kinetics of ion-molecule reactions. The energy distribution in the unimolecular decomposition of ions, as well

  1. Mathematics for physical chemistry

    CERN Document Server

    Mortimer, Robert G

    2013-01-01

    Mathematics for Physical Chemistry is the ideal supplementary text for practicing chemists and students who want to sharpen their mathematics skills while enrolled in general through physical chemistry courses. This book specifically emphasizes the use of mathematics in the context of physical chemistry, as opposed to being simply a mathematics text. This 4e includes new exercises in each chapter that provide practice in a technique immediately after discussion or example and encourage self-study. The early chapters are constructed around a sequence of mathematical topics, wit

  2. Experiments in physical chemistry

    CERN Document Server

    Wilson, J M; Denaro, A R

    1968-01-01

    Experiments in Physical Chemistry, Second Edition provides a compilation of experiments concerning physical chemistry. This book illustrates the link between the theory and practice of physical chemistry. Organized into three parts, this edition begins with an overview of those experiments that generally have a simple theoretical background. Part II contains experiments that are associated with more advanced theory or more developed techniques, or which require a greater degree of experimental skill. Part III consists of experiments that are in the nature of investigations wherein these invest

  3. Spatially Resolved Artificial Chemistry

    DEFF Research Database (Denmark)

    Fellermann, Harold

    2009-01-01

    Although spatial structures can play a crucial role in chemical systems and can drastically alter the outcome of reactions, the traditional framework of artificial chemistry is a well-stirred tank reactor with no spatial representation in mind. Advanced method development in physical chemistry has...... made a class of models accessible to the realms of artificial chemistry that represent reacting molecules in a coarse-grained fashion in continuous space. This chapter introduces the mathematical models of Brownian dynamics (BD) and dissipative particle dynamics (DPD) for molecular motion and reaction...

  4. Fluorine in medicinal chemistry.

    Science.gov (United States)

    Swallow, Steven

    2015-01-01

    Since its first use in the steroid field in the late 1950s, the use of fluorine in medicinal chemistry has become commonplace, with the small electronegative fluorine atom being a key part of the medicinal chemist's repertoire of substitutions used to modulate all aspects of molecular properties including potency, physical chemistry and pharmacokinetics. This review will highlight the special nature of fluorine, drawing from a survey of marketed fluorinated pharmaceuticals and the medicinal chemistry literature, to illustrate key concepts exploited by medicinal chemists in their attempts to optimize drug molecules. Some of the potential pitfalls in the use of fluorine will also be highlighted.

  5. Physics and Chemistry of Interfaces

    CERN Document Server

    Butt, Hans-Jurgen; Kappl, Michael

    2003-01-01

    Serving as a general introduction to surface and interface science, this book focuses on essential concepts rather than specific details, on intuitive understanding rather than learning facts. The text reflects the fact that the physics and chemistry of surfaces is a diverse field of research and shows this in its Interdisciplinary conceptual design. Once the most important techniques and methods have been introduced, readers will be able to apply simple models to their own scientific problems. Furthermore, manifold high-end technological applications from surface technology, biotechnology, or

  6. Bioinorganic Chemistry of the Alkali Metal Ions.

    Science.gov (United States)

    Kim, Youngsam; Nguyen, Thuy-Tien T; Churchill, David G

    2016-01-01

    The common Group 1 alkali metals are indeed ubiquitous on earth, in the oceans and in biological systems. In this introductory chapter, concepts involving aqueous chemistry and aspects of general coordination chemistry and oxygen atom donor chemistry are introduced. Also, there are nuclear isotopes of importance. A general discussion of Group 1 begins from the prevalence of the ions, and from a comparison of their ionic radii and ionization energies. While oxygen and water molecule binding have the most relevance to biology and in forming a detailed understanding between the elements, there is a wide range of basic chemistry that is potentially important, especially with respect to biological chelation and synthetic multi-dentate ligand design. The elements are widely distributed in life forms, in the terrestrial environment and in the oceans. The details about the workings in animal, as well as plant life are presented in this volume. Important biometallic aspects of human health and medicine are introduced as well. Seeing as the elements are widely present in biology, various particular endogenous molecules and enzymatic systems can be studied. Sodium and potassium are by far the most important and central elements for consideration. Aspects of lithium, rubidium, cesium and francium chemistry are also included; they help in making important comparisons related to the coordination chemistry of Na(+) and K(+). Physical methods are also introduced.

  7. Integrated Chemistry and Biology for First-Year College Students

    Science.gov (United States)

    Abdella, Beth R. J.; Walczak, Mary M.; Kandl, Kim A.; Schwinefus, Jeffrey J.

    2011-01-01

    A three-course sequence for first-year students that integrates beginning concepts in biology and chemistry has been designed. The first two courses that emphasize chemistry and its capacity to inform biological applications are described here. The content of the first course moves from small to large particles with an emphasis on membrane…

  8. Organic Chemistry Trivia: A Way to Interest Nonchemistry Majors

    Science.gov (United States)

    Farmer, Steven C.

    2011-01-01

    The use of in-class stories is an excellent way to keep a class interested in subject matter. Many organic chemistry classes are populated by nonchemistry majors, such as pre-med, pre-pharm, and biology students. Trivia questions are presented that are designed to show how organic chemistry is an important subject to students regardless of their…

  9. Introduction of Materials Science Through Solid State Chemistry.

    Science.gov (United States)

    Mueller, William M.

    Presented is a report of a program of the American Society for Metals, designed to introduce materials science principles via solid state chemistry into high school chemistry courses. At the time of the inception of this program in the mid-sixties, it was felt that high school students were not being adequately exposed to career opportunities in…

  10. Synthesis of Ethyl Nalidixate: A Medicinal Chemistry Experiment

    Science.gov (United States)

    Leslie, Ray; Leeb, Elaine; Smith, Robert B.

    2012-01-01

    A series of laboratory experiments that complement a medicinal chemistry lecture course in drug design and development have been developed. The synthesis of ethyl nalidixate covers three separate experimental procedures, all of which can be completed in three, standard three-hour lab classes and incorporate aspects of green chemistry such as…

  11. Green chemistry measures for process research and development

    Energy Technology Data Exchange (ETDEWEB)

    Constable, D.J.C.; Curzons, A.D.; Freitas dos Santos, L.M. (and others)

    2001-07-01

    A set of metrics has been developed which enables a simple assessment to be made of batch processes in terms of waste, energy usage, and chemistry efficiency. It is intended to raise awareness of green chemistry by providing a tool to assist chemists in monitoring progress in the reduction of environmental impact as they design new routes and modify processes. (author)

  12. What a Chemist Needs to Know--Other than Chemistry.

    Science.gov (United States)

    Chemical and Engineering News, 1980

    1980-01-01

    Recommends a range of courses of study which may be important for one pursuing a career in chemistry. Discusses courses in computer science, statistics, public speaking, technical writing, mathematics, physics, economics, market research, psychology, chemical engineering, toxicology, history, foreign language, and science history. (CS)

  13. Green chemistry applied to corrosion and scale inhibitors

    Energy Technology Data Exchange (ETDEWEB)

    Darling, D.; Rakshpal, R. [Environmental Protection Agency, Washington, DC (United States)

    1998-12-31

    Numerous breakthroughs in environmental protection and pollution prevention have been realized in recent years by both industry and academia through the application of green chemistry principles. Green chemistry, or pollution prevention at the molecular level, is chemistry designed to reduce or eliminate the use or generation of hazardous materials associated with the manufacture and application of chemicals. The application of the green chemistry principles to the areas of corrosion and scale inhibitors has resulted in the reduction/elimination of many of the more toxic inhibitors and the development of newer, more environmentally friendly ones.

  14. Promoting cold-start items in recommender systems

    CERN Document Server

    Liu, Jin-Hu; Zhang, Zi-Ke; Yang, Zimo; Liu, Chuang; Li, Wei-Min

    2014-01-01

    As one of major challenges, cold-start problem plagues nearly all recommender systems. In particular, new items will be overlooked, impeding the development of new products online. Given limited resources, how to utilize the knowledge of recommender systems and design efficient marketing strategy for new items is extremely important. In this paper, we convert this ticklish issue into a clear mathematical problem based on a bipartite network representation. Under the most widely used algorithm in real e-commerce recommender systems, so-called the item-based collaborative filtering, we show that to simply push new items to active users is not a good strategy. To our surprise, experiments on real recommender systems indicate that to connect new items with some less active users will statistically yield better performance, namely these new items will have more chance to appear in other users' recommendation lists. Further analysis suggests that the disassortative nature of recommender systems contributes to such ...

  15. 反应速率测定实验的创新设计%A Creative Designing Reaction Rate Determination in Under-Graduate Chemistry Experiments

    Institute of Scientific and Technical Information of China (English)

    张建蓉

    2011-01-01

    The shortage exsiting in the experiment of the determination of the response rate in undergraduate base chemical experiment textbook is analyzed.Simple operation and time-saving, ingenious experimental design that satisfies response rate definition and can be easily understood and accepted by the students is advised.%分析了在本科基础化学实验教材中反应速率测定实验所存在的不足,提出了符合反应速率定义的、易于被学生理解接受的、操作简单省时的、巧妙的实验设计.

  16. 76 FR 81 - Adoption of Recommendation

    Science.gov (United States)

    2011-01-03

    ...; ] ADMINISTRATIVE CONFERENCE OF THE UNITED STATES Adoption of Recommendation AGENCY: Administrative Conference of... the attached recommendation at its Fifty-third Plenary Session. The recommendation addresses issues... makes recommendations for improvements to the agencies, collectively or individually, and to...

  17. Interdisciplinary recommendations document to improve adherence in patients with chronic inflammatory diseases: Adhing recommendations

    Directory of Open Access Journals (Sweden)

    Fernando Bermejo San José

    2016-12-01

    Full Text Available Objective: Patient compliance in chronic inflammatory diseases is essential to achieve treatment effectiveness. The study objective is to develop a recommendations document for healthcare professionals to encourage treatment compliance. Methods: A sequential methodology was followed: 1. Systematic review of EBM Reviews, Embase and MedLine without time restriction of interventions on compliance in chronic inflammatory diseases. Studies were selected according to previously defined criteria (confirmed diagnosis of chronic inflammatory disease of patients included, assessment of adherence interventions and experimental study design. 2. Three expert workshops (hospital pharmacy, nursing and medical specialties to elaborate recommendations. 3. Expert online voting about the degree of agreement with recommendations. 4. Final face to face consensus workshop. Results: A total of 1 115 papers were identified, 84 were fully reviewed and 30 were selected according to criteria. A preli minary list of 8 recommendations based on evidence was developed and discussed in the expert workshops. As a result, a new version of 14 recommendations was created. Later, online voting showed a high degree of agreement among experts: 7 out of 14 recommendations obtained unanimous approval; in the other 7, 1 to 3 experts were partially in disagreement. Recommendations without unanimous agreement were further reviewed and modified in the face to face meeting and final recommendations were approved unanimously. Conclusions: This consensus statement gathers all relevant aspects to be interdisciplinary considered to detect, monitor and assess medication adherence, involving the patient in the process. Further studies are needed to assess the impact of interventions to improve compliance in patients with chronic inflammatory diseases both in terms of adherence and in health outcomes

  18. Indicators: Soil Chemistry

    Science.gov (United States)

    The chemical makeup of the soil can provide information on wetland condition, wetland water quality and services being provided by the wetland ecosystem. Analyzing soil chemistry reveals if the soil is contaminated with a toxic chemical or heavy metal.

  19. Chemistry for Kids.

    Science.gov (United States)

    Sato, Sanae; Majoros, Bela

    1988-01-01

    Reports two methods for interesting children in chemistry. Describes a method for producing large soap bubbles and films for study. Examines the use of simple stories to explain common chemical concepts with example given. Lists titles of available stories. (ML)

  20. Beauty in chemistry

    Directory of Open Access Journals (Sweden)

    Peter Atkins

    2006-03-01

    Full Text Available Though hard going for the general reader and highly personal in its selectivity, Elegant Solutions: Ten Beautiful Experiments in Chemistry provides reflections of a thoughtful author that will delight chemists

  1. Microfluidics in inorganic chemistry.

    Science.gov (United States)

    Abou-Hassan, Ali; Sandre, Olivier; Cabuil, Valérie

    2010-08-23

    The application of microfluidics in chemistry has gained significant importance in the recent years. Miniaturized chemistry platforms provide controlled fluid transport, rapid chemical reactions, and cost-saving advantages over conventional reactors. The advantages of microfluidics have been clearly established in the field of analytical and bioanalytical sciences and in the field of organic synthesis. It is less true in the field of inorganic chemistry and materials science; however in inorganic chemistry it has mostly been used for the separation and selective extraction of metal ions. Microfluidics has been used in materials science mainly for the improvement of nanoparticle synthesis, namely metal, metal oxide, and semiconductor nanoparticles. Microfluidic devices can also be used for the formulation of more advanced and sophisticated inorganic materials or hybrids.

  2. Uncertainty in chemistry.

    Science.gov (United States)

    Menger, Fredric M

    2010-09-01

    It might come as a disappointment to some chemists, but just as there are uncertainties in physics and mathematics, there are some chemistry questions we may never know the answer to either, suggests Fredric M. Menger.

  3. Chemistry at large

    Directory of Open Access Journals (Sweden)

    Jeremy. K.M. Sanders

    2007-06-01

    Full Text Available A new book introduces young researchers to supramolecular chemistry, starting from the basics and working up to the more complicated aspects of the topic. While the text is inspiring for new graduates, it lacks a critical view.

  4. Enzymes in Analytical Chemistry.

    Science.gov (United States)

    Fishman, Myer M.

    1980-01-01

    Presents tabular information concerning recent research in the field of enzymes in analytic chemistry, with methods, substrate or reaction catalyzed, assay, comments and references listed. The table refers to 128 references. Also listed are 13 general citations. (CS)

  5. Water Chemistry: Seeking Information

    Science.gov (United States)

    Delfino, Joseph J.

    1977-01-01

    A survey of the available literature in water chemistry is presented. Materials surveyed include: texts, reference books, bibliographic resources, journals, American Chemical Society publications, proceedings, unpublished articles, and reports. (BT)

  6. Impact of General Chemistry on Student Achievement and Progression to Subsequent Chemistry Courses: A Regression Discontinuity Analysis

    Science.gov (United States)

    Shultz, Ginger V.; Gottfried, Amy C.; Winschel, Grace A.

    2015-01-01

    General chemistry is a gateway course that impacts the STEM trajectory of tens of thousands of students each year, and its role in the introductory curriculum as well as its pedagogical design are the center of an ongoing debate. To investigate the role of general chemistry in the curriculum, we report the results of a posthoc analysis of 10 years…

  7. Forensic Chemistry Training

    OpenAIRE

    GERÇEK, Zuhal

    2012-01-01

    Increasing the types of terrorism and crime nowadays, the importance of the forensic sciences can be bett er understood. Forensic science is the application of the wide spectrum of science to answer the question of legal system. It contains the application of the principles, techniques and methods of basic sciences and its main aim is the determination of the physical facts which are important in legal situations. Forensic chemistry is the branch of chemistry which performs the chemical analy...

  8. Click chemistry with DNA

    OpenAIRE

    El-Sagheer, Afaf H.; Brown, Tom

    2010-01-01

    The advent of click chemistry has led to an influx of new ideas in the nucleic acids field. The copper catalysed alkyne–azide cycloaddition (CuAAC) reaction is the method of choice for DNA click chemistry due to its remarkable efficiency. It has been used to label oligonucleotides with fluorescent dyes, sugars, peptides and other reporter groups, to cyclise DNA, to synthesise DNA catenanes, to join oligonucleotides to PNA, and to produce analogues of DNA with modified nucleobases and backbone...

  9. Impact of surface chemistry

    OpenAIRE

    2010-01-01

    The applications of molecular surface chemistry in heterogeneous catalyst technology, semiconductor-based technology, medical technology, anticorrosion and lubricant technology, and nanotechnology are highlighted in this perspective. The evolution of surface chemistry at the molecular level is reviewed, and the key roles of surface instrumentation developments for in situ studies of the gas–solid, liquid–solid, and solid–solid interfaces under reaction conditions are emphasized.

  10. Gas phase ion chemistry

    CERN Document Server

    Bowers, Michael T

    1979-01-01

    Gas Phase Ion Chemistry, Volume 2 covers the advances in gas phase ion chemistry. The book discusses the stabilities of positive ions from equilibrium gas-phase basicity measurements; the experimental methods used to determine molecular electron affinities, specifically photoelectron spectroscopy, photodetachment spectroscopy, charge transfer, and collisional ionization; and the gas-phase acidity scale. The text also describes the basis of the technique of chemical ionization mass spectrometry; the energetics and mechanisms of unimolecular reactions of positive ions; and the photodissociation

  11. Fundamentals of quantum chemistry

    CERN Document Server

    House, J E

    2004-01-01

    An introduction to the principles of quantum mechanics needed in physical chemistry. Mathematical tools are presented and developed as needed and only basic calculus, chemistry, and physics is assumed. Applications include atomic and molecular structure, spectroscopy, alpha decay, tunneling, and superconductivity. New edition includes sections on perturbation theory, orbital symmetry of diatomic molecules, the Huckel MO method and Woodward/Hoffman rules as well as a new chapter on SCF and Hartree-Fock methods. * This revised text clearly presents basic q

  12. Applications of supramolecular chemistry

    CERN Document Server

    Schneider, Hans-Jörg

    2012-01-01

    ""The time is ripe for the present volume, which gathers thorough presentations of the numerous actually realized or potentially accessible applications of supramolecular chemistry by a number of the leading figures in the field. The variety of topics covered is witness to the diversity of the approaches and the areas of implementation…a broad and timely panorama of the field assembling an eminent roster of contributors.""-Jean-Marie Lehn, 1987 Noble Prize Winner in Chemistry

  13. Expanding coordination chemistry from protein to protein assembly.

    Science.gov (United States)

    Sanghamitra, Nusrat J M; Ueno, Takafumi

    2013-05-14

    Bioinorganic chemistry is of growing importance in the fields of nanomaterial science and biotechnology. Coordination of metals by biological systems is a crucial step in intricate enzymatic reactions such as photosynthesis, nitrogen fixation and biomineralization. Although such systems employ protein assemblies as molecular scaffolds, the important roles of protein assemblies in coordination chemistry have not been systematically investigated and characterized. Many researchers are joining the field of bioinorganic chemistry to investigate the inorganic chemistry of protein assemblies. This area is emerging as an important next-generation research field in bioinorganic chemistry. This article reviews recent progress in rational design of protein assemblies in coordination chemistry for integration of catalytic reactions using metal complexes, preparation of mineral biomimetics, and mechanistic investigations of biomineralization processes with protein assemblies. The unique chemical properties of protein assemblies in the form of cages, tubes, and crystals are described in this review.

  14. Using Clinical Cases to Teach General Chemistry

    Science.gov (United States)

    Dewprashad, Brahmadeo; Kosky, Charles; Vaz, Geraldine S.; Martin, Charlotte L.

    2004-01-01

    A clinical study was designed and used to show the relationship of health and medicine, in a typical clinical scenario, where many chemical principles are involved and that an integrated knowledge of chemistry and biology is essential to the understanding, diagnosing and treating of illnesses. A case study would be a positive learning experience…

  15. 例谈化学作业的创新设计%A Talk About the Creative Design of Chemistry Assignments

    Institute of Scientific and Technical Information of China (English)

    曲雪玲

    2016-01-01

    素质教育呼唤作业改革。作为作业的布置者,教师应创新设计作业,赋予作业新的特点。创新设计作业的内容及形式,设计作业时把双基知识和生活真实情境密切联系,提高学生的兴趣,符合时代特点,利用网络的便捷使之更有效,培养学生的终生学习愿望、创新意识及科学精神。%With thedevelopment of “Quality Education”, assignment reformation is inevitable. As the devisers of these assignments, teachers should be creative and bring something new to the definition of assignments. As a result, to promote the learning desire and scientific innovation spirit, teachers should design the content and format of assignments creatively, connect the knowledges to the real life situations, and use the internet to make them convenient and effective.

  16. 78 FR 19271 - Draft Guidance for Industry on Bioequivalence Recommendations for Metronidazole Vaginal Gel...

    Science.gov (United States)

    2013-03-29

    ... HUMAN SERVICES Food and Drug Administration Draft Guidance for Industry on Bioequivalence... guidance for industry entitled ``Bioequivalence Recommendations for Metronidazole Vaginal Gel.'' The guidance provides specific recommendations on the design of bioequivalence (BE) studies to...

  17. 77 FR 58399 - Draft Guidance for Industry on Bioequivalence Recommendations for Pentosan Polysulfate Sodium...

    Science.gov (United States)

    2012-09-20

    ... HUMAN SERVICES Food and Drug Administration Draft Guidance for Industry on Bioequivalence... guidance for industry entitled ``Bioequivalence Recommendations for Pentosan Polysulfate Sodium.'' The recommendations provide specific guidance on the design of bioequivalence (BE) studies to support abbreviated...

  18. 78 FR 46965 - Draft Guidance for Industry on Bioequivalence Recommendations for Mesalamine Rectal Suppositories...

    Science.gov (United States)

    2013-08-02

    ... HUMAN SERVICES Food and Drug Administration Draft Guidance for Industry on Bioequivalence... guidance for industry entitled ``Bioequivalence Recommendations for Mesalamine.'' The recommendations provide specific guidance on the design of bioequivalence (BE) studies to support abbreviated new...

  19. Strategic Arrivals Recommendation Tool Project

    Data.gov (United States)

    National Aeronautics and Space Administration — During the conduct of a NASA Research Announcement (NRA) in 2012 and 2013, the Mosaic ATM team first developed the Strategic Arrivals Recommendation Tool concept, or...

  20. Management recommendations: Benton Lake Complex

    Data.gov (United States)

    US Fish and Wildlife Service, Department of the Interior — This document is a review of land management practices at the Benton Lake Complex, by a land use specialist. Recommendations, time frame and additional comments are...