Computer–Based Structure Elucidation from Spectral Data

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Publisher : Springer
ISBN 13 : 3662464020
Total Pages : 458 pages
Book Rating : 4.6/5 (624 download)

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Book Synopsis Computer–Based Structure Elucidation from Spectral Data by : Mikhail E. Elyashberg

Download or read book Computer–Based Structure Elucidation from Spectral Data written by Mikhail E. Elyashberg and published by Springer. This book was released on 2015-02-27 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt: Here, the authors introduce readers to solving molecular structure elucidation problems using the expert system ACD/Structure Elucidator. They explain in detail the concepts of the Computer-Assisted Structure Elucidation (CASE) approach and point out the crucial role of understanding the axiomatic nature of the data used to deduce the structure. Aspects covered include the main blocks of the expert system and essential features of the mathematical algorithms used. Graduate and PhD students as well as practicing chemists are provided with a detailed explanation of the various practical approaches depending on available spectral data peculiarities and the complexity of the unknown structure. This is supported by a large number of real-world completed examples, most of which are related to the structure elucidation of natural product molecules containing unusual skeletons. Dedicated software and further supplementary material are available at www.acdlabs.com/TeachingSE.

Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation

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Publisher : Royal Society of Chemistry
ISBN 13 : 1782625763
Total Pages : 505 pages
Book Rating : 4.7/5 (826 download)

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Book Synopsis Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation by : Mikhail E Elyashberg

Download or read book Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation written by Mikhail E Elyashberg and published by Royal Society of Chemistry. This book was released on 2015-11-09 with total page 505 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer-Assisted Structure Elucidation (CASE) systems are a combination of software algorithms and tools to support and enable chemists and spectroscopists engaged in the process of molecular structure elucidation via the analysis of spectroscopic data. These expert systems dramatically reduce the time associated with structure elucidation and improve the reliability of the results. Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation describes the principles on which these expert systems for spectroscopic structure elucidation are based and concisely explains the algorithmic concepts behind the programs. The authors use their own personal experiences in the development of the Structure Elucidator (StrucEluc) CASE software system to discuss the present state-of-the-art in computer-assisted structure elucidation. Scientists that are presently using CASE systems will be interested in the algorithms and modern approaches and for organizations that are currently using the StrucEluc platform the book is designed to help researchers understand the strategies behind CASE as well as details regarding the StrucEluc platform. For scientists that have never used CASE systems they will now have access to all necessary information to understand CASE systems for mastering this new and very effective approach to structure elucidation. The authors overall goal is writing this book is to produce the 'must read' definitive text that will represent the results of decades of work to develop computer-assisted structure elucidation software systems. CASE systems are now powerful software tools commonly outperforming and correcting human interpretations of data. This book will also provide an historical perspective of the work of the founding fathers of the technique and identify the challenges that have been overcome to produce modern CASE systems.

Modern NMR Approaches to the Structure Elucidation of Natural Products

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Publisher : Royal Society of Chemistry
ISBN 13 : 1849733937
Total Pages : 532 pages
Book Rating : 4.8/5 (497 download)

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Book Synopsis Modern NMR Approaches to the Structure Elucidation of Natural Products by : Antony Williams

Download or read book Modern NMR Approaches to the Structure Elucidation of Natural Products written by Antony Williams and published by Royal Society of Chemistry. This book was released on 2016-12-14 with total page 532 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Ghanian plant Cryptolepis sanguinolenta is the source of a series of fascinating indoloquinoline alkaloids. The most unusual member of this alkaloid series was initially proposed to be a spiro nonacyclic structure, named cryptospirolepine, and was elucidated in 1993 based on the technologies available at that time. There were, however, several annoying attributes to the structure that bothered analysts for the ensuing 22 years. During the two decades that followed the initial work there have been enormous developments in NMR technology. Using new experimental approaches, specifically homodecoupled 1,1- and 1,n-HD-ADEQUATE NMR experiments developed in 2014, the structure of only a 700 µg sample of cryptospirolepine has been revised and is shown on the cover of this volume. The confluence of the NMR technological and methodological advances that allowed the revision of the structure of cryptospirolepine using a submilligram sample seems a fitting example for this book, which is dedicated to the NMR characterization of various classes of natural products. Volume 2 considers data processing and algorithmic based analyses tailored to natural product structure elucidation and reviews the application of NMR to the analysis of a series of different natural product families including marine natural products, terpenes, steroids, alkaloids and carbohydrates. Volume 1 discusses contemporary NMR approaches including optimized and future hardware and experimental approaches to obtain both the highest quality and most appropriate spectral data for analysis. These books, bringing together acknowledged experts, uniquely focus on the combination of experimental approaches and modern hardware and software applied to the structure elucidation of natural products. The volumes will be an essential resource for NMR spectroscopists, natural product chemists and industrial researchers working on natural product analysis or the characterization of impurities and degradation products of pharmaceuticals that can be as scarce as natural product samples.

Tables of Spectral Data for Structure Determination of Organic Compounds

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Publisher : Springer Science & Business Media
ISBN 13 : 3662224550
Total Pages : 325 pages
Book Rating : 4.6/5 (622 download)

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Book Synopsis Tables of Spectral Data for Structure Determination of Organic Compounds by : Ernö Pretsch

Download or read book Tables of Spectral Data for Structure Determination of Organic Compounds written by Ernö Pretsch and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 325 pages. Available in PDF, EPUB and Kindle. Book excerpt: Although numerical data are, in principle, universal, the compilations presented in this book are extensively annotated and interleaved with text. This translation of the second German edition has been prepared to facilitate the use of this work, with all its valuable detail, by the large community of English-speaking scientists. Translation has also provided an opportunity to correct and revise the text, and to update the nomenclature. Fortunately, spectroscopic data and their relationship with structure do not change much with time so one can predict that this book will, for a long period of time, continue to be very useful to organic chemists involved in the identification of organic compounds or the elucidation of their structure. Klaus Biemann Cambridge, MA, April 1983 Preface to the First German Edition Making use of the information provided by various spectroscopic tech niques has become a matter of routine for the analytically oriented organic chemist. Those who have graduated recently received extensive training in these techniques as part of the curriculum while their older colleagues learned to use these methods by necessity. One can, therefore, assume that chemists are well versed in the proper choice of the methods suitable for the solution of a particular problem and to translate the experimental data into structural information.

Computational Phytochemistry

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Publisher : Elsevier
ISBN 13 : 0443161038
Total Pages : 532 pages
Book Rating : 4.4/5 (431 download)

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Book Synopsis Computational Phytochemistry by : Satyajit Dey Sarker

Download or read book Computational Phytochemistry written by Satyajit Dey Sarker and published by Elsevier. This book was released on 2024-03-06 with total page 532 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Phytochemistry, Second Edition, explores how recent advances in computational techniques and methods have been embraced by phytochemical researchers to enhance many of their operations, refocusing and expanding the possibilities of phytochemical studies. By applying computational aids and mathematical models to extraction, isolation, structure determination, and bioactivity testing, researchers can obtain highly detailed information about phytochemicals and optimize working approaches. This book aims to support and encourage researchers currently working with or looking to incorporate computational methods into their phytochemical work. Topics in this book include computational methods for predicting medicinal properties, optimizing extraction, isolating plant secondary metabolites, and building dereplicated phytochemical libraries. The roles of high-throughput screening, spectral data for structural prediction, plant metabolomics, and biosynthesis are all reviewed before the application of computational aids for assessing bioactivities and virtual screening is discussed. Illustrated with detailed figures and supported by practical examples, this book is an indispensable guide for all those involved with the identification, extraction, and application of active agents from natural products. This new edition captures remarkable advancements in mathematical modeling and computational methods that have been incorporated in phytochemical research, addressing, e.g., extraction, isolation, structure determination, and bioactivity testing of phytochemicals. - Includes step-by-step protocols for various computational and mathematical approaches applied to phytochemical research - Features clearly illustrated chapters contributed by highly reputable researchers - Covers all key areas in phytochemical research, including virtual screening and metabolomics

Applied Chemoinformatics

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Publisher : John Wiley & Sons
ISBN 13 : 3527806547
Total Pages : 744 pages
Book Rating : 4.5/5 (278 download)

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Book Synopsis Applied Chemoinformatics by : Thomas Engel

Download or read book Applied Chemoinformatics written by Thomas Engel and published by John Wiley & Sons. This book was released on 2018-04-19 with total page 744 pages. Available in PDF, EPUB and Kindle. Book excerpt: Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and applications-oriented approach to the topic, providing up-to-date and focused information on the wide range of applications in this exciting field. The authors explain methods and software tools, such that the reader will not only learn the basics but also how to use the different software packages available. Experts describe applications in such different fields as structure-spectra correlations, virtual screening, prediction of active sites, library design, the prediction of the properties of chemicals, the development of new cosmetics products, quality control in food, the design of new materials with improved properties, toxicity modeling, assessment of the risk of chemicals, and the control of chemical processes. The book is aimed at advanced students as well as lectures but also at scientists that want to learn how chemoinformatics could assist them in solving their daily scientific tasks. Together with the corresponding textbook Chemoinformatics - Basic Concepts and Methods (ISBN 9783527331093) on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.

Computer Software Applications in Chemistry

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Publisher : John Wiley & Sons
ISBN 13 : 9780471105879
Total Pages : 306 pages
Book Rating : 4.1/5 (58 download)

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Book Synopsis Computer Software Applications in Chemistry by : Peter C. Jurs

Download or read book Computer Software Applications in Chemistry written by Peter C. Jurs and published by John Wiley & Sons. This book was released on 1996-02-02 with total page 306 pages. Available in PDF, EPUB and Kindle. Book excerpt: Intended specifically for practicing professionals and advanced students in chemistry and biochemistry, this invaluable book covers the full range of the computer applications in these fields, including numerical, nonnumerical, and graphics applications. New material includes multiple linear regression using MREG, principal-components analysis, Monte Carlo integration, parameterization of the force field, and molecular modeling software. Major areas covered include: * Error, Statistics, and the Floating-Point Number System * Curve Fitting * Multiple Linear Regression Analysis * Numerical Integration * Numerical Solution of Differential Equations * Matrix Methods and Linear Equation Systems * Random Numbers and Monte Carlo Simulation * Simplex Optimization * Chemical Structure Information Handling * Mathematical Graph Theory * Substructure Searching * Molecular Mechanics and Molecular Dynamics * Pattern Recognition * Artificial Intelligence and Expert Systems * Spectroscopic Library Searching and Structure Elucidation * Graphical Display of Data and of Molecules Whatever your area of research, this comprehensive, lucidly written book offers an indispensable resource of computer applications that will facilitate your work.

Biotechnology Resources

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Publisher :
ISBN 13 :
Total Pages : 76 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Biotechnology Resources by :

Download or read book Biotechnology Resources written by and published by . This book was released on 1981 with total page 76 pages. Available in PDF, EPUB and Kindle. Book excerpt: Directory of resources that serve the national biomedical community with new technologies and procedures. Arrangement according to category of resource service, i.e., Computer resources, Biomedical engineering resources, Biological structure and function, and Cellular and biochemical materials. Each entry gives title of resource, investigator, descriptions of equipment and personnel, objectives or applications, and current research. Geographical index.

Progress in Chemometrics Research

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Publisher : Nova Publishers
ISBN 13 : 9781594542572
Total Pages : 342 pages
Book Rating : 4.5/5 (425 download)

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Book Synopsis Progress in Chemometrics Research by : Alexey L. Pomerantsev

Download or read book Progress in Chemometrics Research written by Alexey L. Pomerantsev and published by Nova Publishers. This book was released on 2005 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemometrics is the chemical discipline that uses mathematical, statistical and other methods employing formal logic: to design or select optimal measurement procedures and experiments, and -- to provide maximum relevant chemical information by analysing chemical data. Being conceived as a branch of analytical chemistry, chemometrics now is a general approach. It extracts relevant information out of measured data, regardless of their origin: chemical, physical, biological, etc. Chemometrics has been applied in different areas, and most successfully in multivariate calibration, pattern recognition, classification and discriminant analysis, multivariate modelling, and monitoring of processes. The main chemometric principle is a concept of hidden data structures that can be found using methods of multivariate data analysis. These are the well-known statistic tools such as partial least squares (PLS), soft independent modelling of class analogy (SIMCA), principal-component regression (PCR), wavelet analysis, and many others. Current activities of chemometricians fall into two main categories: (1) development of new methods for manipulating multivariate data and (2) new applications of the known chemometric techniques in different areas such as environment control, food industry, agriculture, medicine, and engineering.

Artificial Intelligence XL

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Publisher : Springer Nature
ISBN 13 : 3031479947
Total Pages : 525 pages
Book Rating : 4.0/5 (314 download)

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Book Synopsis Artificial Intelligence XL by : Max Bramer

Download or read book Artificial Intelligence XL written by Max Bramer and published by Springer Nature. This book was released on 2023-11-07 with total page 525 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book constitutes the refereed proceedings of the 43rd SGAI International Conference on Artificial Intelligence, AI 2023, held in Cambridge, UK, during December 12–14, 2023. The 27 full papers and 20 short papers included in this book are carefully reviewed and selected from 67 submissions. They were organized in topical sections as follows: Technical Papers: Speech and Natural Language Analysis, Image Analysis, Neural Nets, Case Based Reasoning and Short Technical Papers. Application Papers: Machine Learning Applications, Machine Vision Applications, Knowledge Discovery and Data Mining Applications, other AI Applications and Short Application Papers.

NMR-Spectroscopy: Modern Spectral Analysis

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Publisher : John Wiley & Sons
ISBN 13 : 3527612327
Total Pages : 409 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis NMR-Spectroscopy: Modern Spectral Analysis by : Ursula Weber

Download or read book NMR-Spectroscopy: Modern Spectral Analysis written by Ursula Weber and published by John Wiley & Sons. This book was released on 2008-11-21 with total page 409 pages. Available in PDF, EPUB and Kindle. Book excerpt: The state-of-the-art in NMR spectral analysis. This interactive tutorial provides readers with a comprehensive range of software tools and techniques, as well as the necessary theoretical knowledge required to analyze their spectra and obtain the correct NMR parameters. Modern Spectral Analysis provides expert guidance, by presenting efficient strategies to extract NMR parameters from measured spectra. A database of selected spectra and modern, powerful WIN-NMR software designed by Bruker are provided on the enclosed CD-ROM. The programs provided are 1 D WIN-NMR, WIN-DAISY, WIN-DR and WIN-DYNAMICS, and direct data exchange between all these programs is possible. Readers are shown how they can obtain maximum structural information from their 1 D NMR spectra with time-saving computer assistance. Practical problems that can occur and their solutions are discussed at length using clear, easy-to-follow examples. Both homo- and heteronuclear and first- and second-order spin systems are demonstrated. Moreover, relaxation analysis, nuclear Overhauser effects and magnetic site exchange are all covered in this hands-on guide to NMR spectral analysis.

Pharmaceutical Analysis

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Publisher : John Wiley & Sons
ISBN 13 : 1405172991
Total Pages : 384 pages
Book Rating : 4.4/5 (51 download)

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Book Synopsis Pharmaceutical Analysis by : David C Lee

Download or read book Pharmaceutical Analysis written by David C Lee and published by John Wiley & Sons. This book was released on 2009-02-12 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: The use of analytical sciences in the discovery, development andmanufacture of pharmaceuticals is wide-ranging. From the analysisof minute amounts of complex biological materials to the qualitycontrol of the final dosage form, the use of analytical technologycovers an immense range of techniques and disciplines. This book concentrates on the analytical aspects of drugdevelopment and manufacture, focusing on the analysis of the activeingredient or drug substance. It provides those joining theindustry or other areas of pharmaceutical research with a source ofreference to a broad range of techniques and their applications,allowing them to choose the most appropriate analytical techniquefor a particular purpose. The volume is directed at analytical chemists, industrialpharmacists, organic chemists, pharmaceutical chemists andbiochemists.

Advances in Geochemistry, Analytical Chemistry, and Planetary Sciences

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Publisher : Springer Nature
ISBN 13 : 3031098838
Total Pages : 660 pages
Book Rating : 4.0/5 (31 download)

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Book Synopsis Advances in Geochemistry, Analytical Chemistry, and Planetary Sciences by : Vladimir P. Kolotov

Download or read book Advances in Geochemistry, Analytical Chemistry, and Planetary Sciences written by Vladimir P. Kolotov and published by Springer Nature. This book was released on 2023-02-28 with total page 660 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents 41 selected articles written by leading researchers from the Vernadsky Institute of Geochemistry and Analytical Chemistry, part of the Russian Academy of Sciences. The articles are grouped by the following topics: (1) Geochemistry, (2) Meteoritics, Cosmochemistry, Lunar and Planetary Sciences, (3) Biogeochemistry and Ecology, and (4) Analytical Chemistry, Radiochemistry, and Radioecology. The articles present recent experimental data, theoretical investigations, critical reviews, the results of computer modeling in the above-mentioned fields. Intended to provide a scientific “snapshot” of the institute, the book also includes content on its history, main scientific achievements and current goals, together with detailed descriptions of its 25 laboratories and three museums so as to promote new international collaborations. Given its scope, the book will be of interest to all scientists and graduate students working in the areas of geochemistry, analytical chemistry and radiochemistry, earth and environmental sciences, biogeosciences, meteoritics and planetary science, and to those seeking new collaboration opportunities in these areas in Russia.

Readings in Artificial Intelligence

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Author :
Publisher : Morgan Kaufmann
ISBN 13 : 1483214400
Total Pages : 558 pages
Book Rating : 4.4/5 (832 download)

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Book Synopsis Readings in Artificial Intelligence by : Bonnie Lynn Webber

Download or read book Readings in Artificial Intelligence written by Bonnie Lynn Webber and published by Morgan Kaufmann. This book was released on 2014-05-12 with total page 558 pages. Available in PDF, EPUB and Kindle. Book excerpt: Readings in Artificial Intelligence focuses on the principles, methodologies, advancements, and approaches involved in artificial intelligence. The selection first elaborates on representations of problems of reasoning about actions, a problem similarity approach to devising heuristics, and optimal search strategies for speech understanding control. Discussions focus on comparison with existing speech understanding systems, empirical comparisons of the different strategies, analysis of distance function approximation, problem similarity, problems of reasoning about action, search for solution in the reduction system, and relationship between the initial search space and the higher level search space. The book then examines consistency in networks of relations, non-resolution theorem proving, using rewriting rules for connection graphs to prove theorems, and closed world data bases. The manuscript tackles a truth maintenance system, elements of a plan-based theory of speech acts, and reasoning about knowledge and action. Topics include problems in reasoning about knowledge, integration knowledge and action, models of plans, compositional adequacy, truth maintenance mechanisms, dialectical arguments, and assumptions and the problem of control. The selection is a valuable reference for researchers wanting to explore the field of artificial intelligence.

Solving Problems with NMR Spectroscopy

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Publisher : Academic Press
ISBN 13 : 0124116132
Total Pages : 535 pages
Book Rating : 4.1/5 (241 download)

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Book Synopsis Solving Problems with NMR Spectroscopy by : Atta-ur Rahman

Download or read book Solving Problems with NMR Spectroscopy written by Atta-ur Rahman and published by Academic Press. This book was released on 2015-08-18 with total page 535 pages. Available in PDF, EPUB and Kindle. Book excerpt: Solving Problems with NMR Spectroscopy, Second Edition, is a fully updated and revised version of the best-selling book. This new edition still clearly presents the basic principles and applications of NMR spectroscopy with only as much math as is necessary. It shows how to solve chemical structures with NMR by giving many new, clear examples for readers to understand and try, with new solutions provided in the text. It also explains new developments and concepts in NMR spectroscopy, including sensitivity problems (hardware and software solutions) and an extension of the multidimensional coverage to 3D NMR. The book also includes a series of applications showing how NMR is used in real life to solve advanced problems beyond simple small-molecule chemical analysis. This new text enables organic chemistry students to choose the most appropriate NMR techniques to solve specific structures. The problems provided by the authors help readers understand the discussion more clearly and the solution and interpretation of spectra help readers become proficient in the application of important, modern 1D, 2D, and 3D NMR techniques to structural studies. - Explains and presents the most important NMR techniques used for structural determinations - Offers a unique problem-solving approach for readers to understand how to solve structure problems - Uses questions and problems, including discussions of their solutions and interpretations, to help readers understand the fundamentals and applications of NMR - Avoids use of extensive mathematical formulas and clearly explains how to implement NMR structure analysis - Foreword by Nobel Prize winner Richard R. Ernst New to This Edition - Key developments in the field of NMR spectroscopy since the First Edition in 1996 - New chapter on sensitivity enhancement, a key driver of development in NMR spectroscopy - New concepts such as Pulse Field Gradients, shaped pulses, and DOSY (Diffusion Order Spectroscopy) in relevant chapters - More emphasis on practical aspects of NMR spectroscopy, such as the use of Shigemi tubes and various types of cryogenic probes - Over 100 new problems and questions addressing the key concepts in NMR spectroscopy - Improved figures and diagrams - More than 180 example problems to solve, with detailed solutions provided at the end of each chapter

Structure Elucidation by NMR in Organic Chemistry

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Publisher : John Wiley & Sons
ISBN 13 : 0470850078
Total Pages : 279 pages
Book Rating : 4.4/5 (78 download)

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Book Synopsis Structure Elucidation by NMR in Organic Chemistry by : Eberhard Breitmaier

Download or read book Structure Elucidation by NMR in Organic Chemistry written by Eberhard Breitmaier and published by John Wiley & Sons. This book was released on 2002-11-22 with total page 279 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text provides the graduate student with a systematic guide to unravelling structural information from the NMR spectra of unknown synthetic and natural compounds. A brief introduction gives an overview of the basic principles and elementary instrumental methods of NMR. This is followed by instructional strategy and tactical advice on how to translate spectra into meaningful structural information. The book provides the student with 55 sets of spectra of graduated complexity. These are designed to challenge the student's problem-solving abilities by the introduction of new concepts with each group of problems, followed by possible solutions and full explanations. A formula index of solutions is provided at the end of the text. This third edition, following on from the second (a reprint of the first edition with corrections), presents significant new material. Thus, actual methods of two-dimensional NMR such as some inverse techniques of heteronuclear shift correlation, as well as the detection of proton-proton connectivities and nuclear Overhauser effects are included. To demonstrate the applications of these methods, new problems have replaced those of previous editions.

Computer-assisted Structure Elucidation

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Author :
Publisher : Wiley-Interscience
ISBN 13 :
Total Pages : 568 pages
Book Rating : 4.:/5 (44 download)

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Book Synopsis Computer-assisted Structure Elucidation by : Neil A. B. Gray

Download or read book Computer-assisted Structure Elucidation written by Neil A. B. Gray and published by Wiley-Interscience. This book was released on 1986 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: Drawing on a wide range of recent research, this book introduces the most important new algorithms for solving problems in structural chemistry. It is a review of problems related to the representation and manipulation of chemical data, illustrated with various approaches to their solutions.