Develop and manage chemical information systems
This text provides a comprehensive overview of analyzing chemical problems using computer-aided methods for both newcomers and advanced computer scientists and chemists. In addition to practical how-to information and step-by-step descriptions, this resource includes case studies from Merck & Co., Inc., to further aid your understanding.
This guide covers a wide range of cheminformatics topics, including:
* Software development principles
* Object-oriented approach
* Building and buying
* Agile and Iterative Development Process
* UML Modeling
* Deployment and Software Architecture
* Presentation, Business, and Data Persistence Layer
* Producing an entity dictionary
* Chemistry Intelligence API
* Plug and play--integrating with third-party tools
Written by a former lead architect on the design of said systems at Merck & Co., Inc., this text not only lays out information, but also shares the author's experiences and advice on cheminformatics.

"I want to get at the blown glass of the early cloud chambers and the oozing noodles of wet nuclear emulsion; to the resounding crack of a high-voltage spark arcing across a high-tension chamber and leaving the lab stinking of ozone; to the silent, darkened room, with row after row of scanners sliding trackballs across projected bubble-chamber images. Pictures and pulses--I want to know where they came from, how pictures and counts got to be the bottom-line data of physics." (from the preface)
"Image and Logic" is the most detailed engagement to date with the impact of modern technology on what it means to "do" physics and to be a physicist. At the beginning of this century, physics was usually done by a lone researcher who put together experimental apparatus on a benchtop. Now experiments frequently are larger than a city block, and experimental physicists live very different lives: programming computers, working with industry, coordinating vast teams of scientists and engineers, and playing politics.
Peter L. Galison probes the material culture of experimental microphysics to reveal how the ever-increasing scale and complexity of apparatus have distanced physicists from the very science that drew them into experimenting, and have fragmented microphysics into different technical traditions much as apparatus have fragmented atoms to get at the fundamental building blocks of matter. At the same time, the necessity for teamwork in operating multimillion-dollar machines has created dynamic "trading zones," where instrument makers, theorists, and experimentalists meet, share knowledge, and coordinate the extraordinarily diverse pieces of the culture of modern microphysics: work, machines, evidence, and argument.

This updated edition provides an introduction to computational physics in order to perform physics experiments on the computer. Computers can be used for a wide variety of scientific tasks, from the simple manipulation of data to simulations of real-world events. This book is designed to provide the reader with a grounding in scientific programming. It contains many examples and exercises developed in the context of physics problems. The new edition now uses C++ as the primary language. The book covers topics such as interpolation, integration, and the numerical solutions to both ordinary and partial differential equations. It discusses simple ideas, such as linear interpolation and root finding through bisection, to more advanced concepts in order to solve complex differential equations. It also contains a chapter on high performance computing which provides an introduction to parallel programming. Features Includes some advanced material as well as the customary introductory topics Uses a comprehensive C++ library and several C++ sample programs ready to use and build into a library of scientific programs Features problem-solving aspects to show how problems are approached and to demonstrate the methods of constructing models and solutions

A good working knowledge of statistical principles is needed for both the design and analysis of biological experiments and the subsequent handling of the large amounts of data generated if worthwhile, reliable conclusions are to be reached.

Practical Statistics for Experimental Biologists, Second Edition provides biologists with a user-friendly, non-technical introduction to the basics of statistics. The book has been thoroughly revised and updated to incorporate:

• Worked examples and printouts from MINITAB
• Relevant case studies and applications
• Further Notes section for background explanations

Review of the First Edition

"...strongly recommended as the current first choice both for students and established research workers." Society for General Microbiology Quarterly

"...the book is refreshingly free from jargon, is well illustrated and is to be recommended." Trends in Biochemical Sciences

"It is written in an easy style, and can be thoroughly recommended..." Trends in Pharmacological Sciences

Written by high performance computing (HPC) experts, Introduction to High Performance Computing for Scientists and Engineers provides a solid introduction to current mainstream computer architecture, dominant parallel programming models, and useful optimization strategies for scientific HPC. From working in a scientific computing center, the authors gained a unique perspective on the requirements and attitudes of users as well as manufacturers of parallel computers. The text first introduces the architecture of modern cache-based microprocessors and discusses their inherent performance limitations, before describing general optimization strategies for serial code on cache-based architectures. It next covers shared- and distributed-memory parallel computer architectures and the most relevant network topologies. After discussing parallel computing on a theoretical level, the authors show how to avoid or ameliorate typical performance problems connected with OpenMP. They then present cache-coherent nonuniform memory access (ccNUMA) optimization techniques, examine distributed-memory parallel programming with message passing interface (MPI), and explain how to write efficient MPI code. The final chapter focuses on hybrid programming with MPI and OpenMP. Users of high performance computers often have no idea what factors limit time to solution and whether it makes sense to think about optimization at all. This book facilitates an intuitive understanding of performance limitations without relying on heavy computer science knowledge. It also prepares readers for studying more advanced literature. Read about the authors' recent honor: Informatics Europe Curriculum Best Practices Award for Parallelism and Concurrency

This manual covers the latest laboratory techniques, state-of-the-art instrumentation, laboratory safety, and quality assurance and quality control requirements. In addition to complete coverage of laboratory techniques, it also provides an introduction to the inorganic nonmetallic constituents in environmental samples, their chemistry, and their control by regulations and standards.
Environmental Sampling and Analysis Laboratory Manual is perfect for college and graduate students learning laboratory practices, as well as consultants and regulators who make evaluations and quality control decisions. Anyone performing laboratory procedures in an environmental lab will appreciate this unique and valuable text.

This text provides the veterinary practitioner with an explanation of the meaning of laboratory results (biochemical, haematological and urinary) in the diagnosis of disorders in small animals. It enables veterinary surgeons in small animal practice to interpret the results of those laboratory tests that are commonly performed in order to arrive at a diagnosis or prognosis. Research has shown that this is one skill in which many veterinarians believe themselves to be deficient and would welcolm guidance; this volume explains the possible meanings of the values that could be obtained. The book covers the areas of haematology, plasma/serum biochemistry and urinalysis. Advice is given on the influence of drugs, sample collection and handling, how to check the accuracy of results, how to assess the reliability of a laboratory and the additional tests that would be indicated to confirm a diagnosis together with normal reference ranges and conversion ranges.

The design and analysis of experiments is typically taught as part of a second level course in statistics. Many different types and levels of students will require this information in order to progress with their studies and research. This text is thus offered as an introduction to this wide ranging and important subject. It has the advantage of explaining in an accessible way the basic principles behind good experimental thinking, planning and action. The authors have used their experience in teaching related courses to separate out what seem to be the essential basic contents for everyone, and to combine with these some of the most useful additional topics in biological, industrial, medical, and environmental experimentation.

A popular book in its first edition, The Food Chemistry Laboratory: A Manual for Experimental Foods, Dietetics, and Food Scientists, Second Edition continues to provide students with practical knowledge of the fundamentals of designing, executing, and reporting the results of a research project. Presenting experiments that can be completed, in many cases, without requiring extensive student laboratory facilities, the authors include new exercises in the areas of physical properties, lipids, proteins, and gelatin. Also new in this edition are a brief introduction to each laboratory exercise and a listing of materials needed, approximate time needed for completion, and possible complications and/or pitfalls.

Tested and refined for over 20 years, and performed by thousands of students, experiments are presented within 12 planned laboratory sessions. This flexible format allows you to create your own laboratory sessions by choosing the number and order of sessions and experiments to be performed. In addition to the well-tested experiments, The Food Chemistry Laboratory, Second Edition provides students with information on accessing food chemistry literature, research proposal preparation, preparing oral and written technical reports, and an evaluation score sheet. Guidelines for preparing laboratory notebooks are also included and a handy appendix allows rapid access to directions for setting up a difference testing experiment.

A revealing and provocative look at the current state of global science We take the advance of science as given. But how does science really work? Is it truly as healthy as we tend to think? How does the system itself shape what scientists do? The Secret Life of Science takes a clear-eyed and provocative look at the current state of global science, shedding light on a cutthroat and tightly tensioned enterprise that even scientists themselves often don't fully understand. The Secret Life of Science is a dispatch from the front lines of modern science. It paints a startling picture of a complex scientific ecosystem that has become the most competitive free-market environment on the planet. It reveals how big this ecosystem really is, what motivates its participants, and who reaps the rewards. Are there too few scientists in the world or too many? Are some fields expanding at the expense of others? What science is shared or published, and who determines what the public gets to hear about? What is the future of science? Answering these and other questions, this controversial book explains why globalization is not necessarily good for science, nor is the continued growth in the number of scientists. It portrays a scientific community engaged in a race for limited resources that determines whether careers are lost or won, whose research visions become the mainstream, and whose vested interests end up in control. The Secret Life of Science explains why this hypercompetitive environment is stifling the diversity of research and the resiliency of science itself, and why new ideas are needed to ensure that the scientific enterprise remains healthy and vibrant.

This text is a compilation of practical information on the analysis of mineral type materials and products by the fused, cast bead method. It discusses the necessary equipment and its use; the processes involved in loss of ignition and decomposition by fusion and their chemistry. The book is also concerned with spectrometric parameters and the analytical procedures for a wide range of materials which, together with tables in the appendices, aim to allow easy reference to the parameters to be adopted to follow a defined procedure for most types of sample. The overall aim of the work is to help towards standardizing procedures, equipment and software, which should help to reduce costs and make for a better inter-laboratory comparison of results.

The Oxford Handbook of the History of Physics brings together cutting-edge writing by more than twenty leading authorities on the history of physics from the seventeenth century to the present day. By presenting a wide diversity of studies in a single volume, it provides authoritative introductions to scholarly contributions that have tended to be dispersed in journals and books not easily accessible to the general reader. While the core thread remains the theories and experimental practices of physics, the Handbook contains chapters on other dimensions that have their place in any rounded history. These include the role of lecturing and textbooks in the communication of knowledge, the contribution of instrument-makers and instrument-making companies in providing for the needs of both research and lecture demonstrations, and the growing importance of the many interfaces between academic physics, industry, and the military.

Most lab manuals assume a high level of knowledge among biochemistry students, as well as a large amount of experience combining knowledge from separate scientific disciplines. Biochemistry in the Lab: A Manual for Undergraduates expects little more than basic chemistry. It explains procedures clearly, as well as giving a clear explanation of the theoretical reason for those steps. Key Features: Presents a comprehensive approach to modern biochemistry laboratory teaching, together with a complete experimental experience Includes chemical biology as its foundation, teaching readers experimental methods specific to the field Provides instructor experiments that are easy to prepare and execute, at comparatively low cost Supersedes existing, older texts with information that is adjusted to modern experimental biochemistry Is written by an expert in the field This textbook presents a foundational approach to modern biochemistry laboratory teaching together with a complete experimental experience, from protein purification and characterization to advanced analytical techniques. It has modules to help instructors present the techniques used in a time critical manner, as well as several modules to study protein chemistry, including gel techniques, enzymology, crystal growth, unfolding studies, and fluorescence. It proceeds from the simplest and most important techniques to the most difficult and specialized ones. It offers instructors experiments that are easy to prepare and execute, at comparatively low cost.

This concise introductory guide explains the values that should inform the responsible conduct of scientific research in today's global setting. Featuring accessible discussions and ample real-world scenarios, Doing Global Science covers proper conduct, fraud and bias, the researcher's responsibilities to society, communication with the public, and much more. The book places special emphasis on the international and highly networked environment in which modern research is done, presenting science as an enterprise that is being transformed by globalization, interdisciplinary research projects, team science, and information technologies. Accessibly written by an InterAcademy Partnership committee comprised of leading scientists from around the world, Doing Global Science is required reading for students, practitioners, and anyone concerned about the responsible conduct of science today. * Provides practical guidance and instructions for doing scientific research in today's global setting * Covers everything from responsible conduct to communication with the public * Features numerous real-world scenarios drawn from an array of disciplines and national contexts * Focuses on issues commonly encountered in international collaborations * Written by a panel of leading experts from around the world * An essential guide for practicing scientists and anyone concerned about fostering research integrity

VOLUME 25

Reviews in Computational Chemistry

Kenny B. Lipkowitz and Thomas R. Cundari

This Volume, Like Those Prior To It, Features Pedagogically Driven Reviews By Experts In Various Fields Of Computational Chemistry. Volume 25 Contains: Eight Chapters Covering The Glass Transition In Polymer Melts, Atomistic Modeling Of Friction, The Computation Of Free Volume, Structural Order And Entropy Of Liquids And Glasses, The Reactivity Of Materials At Extreme Conditions, Magnetic Properties Of Transition Metal Clusters, Multiconfigurational Quantum Methods For The Treatment Of Heavy Metals, Recursive Solutions To Large Eigenvalue Problems, And The Development And Uses Of Artificial Intelligence In Chemistry.

From Reviews of the Series

"Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."
--JOURNAL OF MOLECULAR GRAPHICS AND MODELLING

"One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."
--JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Methods in Physics, Chemistry and Biology offers an accessible introduction to key computational techniques used within science, including quantum mechanics, dynamics, evolutionary methods and molecular dynamics. Assuming only a limited background in computational methods, this book provides the reader with a series of comprehensive examples, problems and practical-based tasks from the basics through to more complex ideas and techniques.

Beginning with an introduction to a numerical solution of Schrödinger's Equation the text moves on to discuss perturbation theory, variational calculations, diffusion, dynamics, Monte Carlo simulations and genetic algorithms. Aimed at those new to the field, the book will enable the reader to develop and implement computational methods for the solutions of a range of problems in science.

Features:

• An accessible introduction covering a range of essential techniques applicable to key problems
• Numerous examples, problems and practical-based exercises.
• A supplementary website including solutions

This book explicates the optical controls of antiferromagnetic spins by intense terahertz (THz) electromagnetic waves. The book comprises two key components: (1) the experimental demonstration of the enhancement of a THz magnetic field using a split-ring resonator (SRR) and (2) the control of the direction of magnetization by using the enhanced THz magnetic field to break the symmetry of optically-induced phase transition. These make up the first step leading to future spintronics devices. In the beginning of the book, the author reviews the basics of the ultrafast laser and nonlinear optical techniques as well as the previously achieved experiments to control spin dynamics by THz magnetic fields. In this context, a new experimental protocol is described, in which electron spins in a ferromagnetic material are redirected at the unprecedented level in cooperation with the enhanced THz magnetic field. Subsequently, the author demonstrates that the THz magnetic field is significantly amplified as a nearfield around the SRR structured metamaterial, which is implemented by measuring spin precession in a solid. At the end, the author presents the key experiment in which the amplified THz magnetic nearfield is applied to the weak ferromagnet ErFeO3 along with the femtosecond near-infrared pulse, demonstrating the successful control of symmetry breaking of the spin system due to coherent control of the optically-induced spin reorientation phase transition pathways. The comprehensive introductory review in this book allows readers to overview state-of-the-art terahertz spectroscopic techniques. In addition, the skillful description of the experiments is highly informative for readers in ultrafast magnonics, ultrafast optics, terahertz technology and plasmonic science.

In Laser Physics the interaction of radiation and matter, and the principles of laser operation are treated at a level suitable for fourth-year undergraduate courses or introductory graduate courses in physics, chemistry or engineering. The factors which determine efficiency, wavelength coverage, output power, and beam quality of the different classes of laser are treated both in terms of fundamental theory and practical construction aspects. Details of established types of solid-state, semiconductor, and gas lasers are examined together with the techniques that enable their output to be converted widely across the spectrum. The latest advances in high power fibre lasers, femtosecond lasers, and X-ray lasers are explained. The text is liberally illustrated with more than 300 diagrams. An extensive bibliography is provided, together with numerical problems in each chapter. Solutions are available via the web.
To request a copy of the Solutions Manual, visit: http: //global.oup.com/uk/academic/physics/admin/solutions

Scientific techniques developed in materials science offer invaluable information to archaeology, art history, and conservation. A rapidly growing number of innovative methods, as well as many established techniques, are constantly being improved and optimized for the analysis of cultural heritage materials. The result is that on the one hand more complex problems and questions can be confronted, but on the other hand the required level of technical competence is widening the existing cultural gap between scientists and end users, such as archaeologists, museum curators, art historians, and many managers of cultural heritage who have a purely humanistic background.
The book is intended as an entry-level introduction to the methods and rationales of scientific investigation of cultural heritage materials, with emphasis placed on the analytical strategies, modes of operation, and resulting information rather than on technicalities. The extensive and updated reference list should be a useful starting point for further reading. Students and researchers from the humanities approaching scientific investigations should find it useful, as well as scientists applying familiar techniques and methods to unfamiliar problems related to cultural heritage.

A sweeping tour of the infrared universe as seen through the eyes of NASA's Spitzer Space Telescope Astronomers have been studying the heavens for thousands of years, but until recently much of the cosmos has been invisible to the human eye. Launched in 2003, the Spitzer Space Telescope has brought the infrared universe into focus as never before. Michael Werner and Peter Eisenhardt are among the scientists who worked for decades to bring this historic mission to life. Here is their inside story of how Spitzer continues to carry out cutting-edge infrared astronomy to help answer fundamental questions that have intrigued humankind since time immemorial: Where did we come from? How did the universe evolve? Are we alone? In this panoramic book, Werner and Eisenhardt take readers on a breathtaking guided tour of the cosmos in the infrared, beginning in our solar system and venturing ever outward toward the distant origins of the expanding universe. They explain how astronomers use the infrared to observe celestial bodies that are too cold or too far away for their light to be seen by the eye, to conduct deep surveys of galaxies as they appeared at the dawn of time, and to peer through dense cosmic clouds that obscure major events in the life cycles of planets, stars, and galaxies. Featuring many of Spitzer's spectacular images, More Things in the Heavens provides a thrilling look at how infrared astronomy is aiding the search for exoplanets and extraterrestrial life, and transforming our understanding of the history and evolution of our universe.

This book introduces the fundamentals of biobanking and guides through the practical planning thereof, with a special focus on the situation in low- and middle-income countries. On the example of the setup of a Ukrainian biobank the book discusses the main steps and aspects of successful biorepository implementation and management. Topics covered include collection, storage and shipping of samples, establishment of an IT system, development of a sustainability plan, and project and risk management. Furthermore, the importance of the formation of international biobanking societies such as the Ukraine Association of Biobanks is highlighted, and their main objectives and tasks are discussed.The book addresses life science and business professionals as well as national authorities who are interested in biobanking in general and in setting up a biobank in particular.

This new book aims to guide both the experimentalist and theoretician through their compulsory laboratory courses forming part of an undergraduate physics degree. The rationale behind this book is to show students and interested readers the value and beauty within a carefully planned and executed experiment, and to help them to develop the skills to carry out experiments themselves.

Handbook of Radioactivity Analysis: Radiation Physics and Detectors, Volume One, and Radioanalytical Applications, Volume Two, Fourth Edition, constitute an authoritative reference on the principles, practical techniques and procedures for the accurate measurement of radioactivity - everything from the very low levels encountered in the environment, to higher levels measured in radioisotope research, clinical laboratories, biological sciences, radionuclide standardization, nuclear medicine, nuclear power, and fuel cycle facilities, and in the implementation of nuclear forensic analysis and nuclear safeguards. It includes sample preparation techniques for all types of matrices found in the environment, including soil, water, air, plant matter and animal tissue, and surface swipes. Users will find the latest advances in the applications of radioactivity analysis across various fields, including environmental monitoring, radiochemical standardization, high-resolution beta imaging, automated radiochemical separation, nuclear forensics, and more.

A bestseller for nearly 25 years, Analysis of Messy Data, Volume 1: Designed Experiments helps applied statisticians and researchers analyze the kinds of data sets encountered in the real world. Written by two long-time researchers and professors, this second edition has been fully updated to reflect the many developments that have occurred since the original publication. New to the Second Edition Several modern suggestions for multiple comparison procedures Additional examples of split-plot designs and repeated measures designs The use of SAS-GLM to analyze an effects model The use of SAS-MIXED to analyze data in random effects experiments, mixed model experiments, and repeated measures experiments The book explores various techniques for multiple comparison procedures, random effects models, mixed models, split-plot experiments, and repeated measures designs. The authors implement the techniques using several statistical software packages and emphasize the distinction between design structure and the structure of treatments. They introduce each topic with examples, follow up with a theoretical discussion, and conclude with a case study. Bringing a classic work up to date, this edition will continue to show readers how to effectively analyze real-world, nonstandard data sets.