Computer Assisted Structure Elucidation

Author : Mikhail E Elyashberg,Antony Williams,Kirill Blinov
Publisher : Royal Society of Chemistry
Page : 504 pages
File Size : 42,5 Mb
Release : 2015-11-09
Category : Science
ISBN : 9781782625766

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Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation by Mikhail E Elyashberg,Antony Williams,Kirill Blinov Pdf

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.

Author : Mikhail E. Elyashberg,Antony J. Williams
Publisher : Springer
Page : 458 pages
File Size : 49,5 Mb
Release : 2015-02-27
Category : Science
ISBN : 9783662464021

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Computer–Based Structure Elucidation from Spectral Data by Mikhail E. Elyashberg,Antony J. Williams Pdf

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.

Author : Mikhail E. Elyashberg,Antony J. Williams
Publisher : Unknown
Page : 128 pages
File Size : 50,9 Mb
Release : 2015
Category : Electronic
ISBN : 3662464039

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Computer-Based Structure Elucidation from Spectral Data by Mikhail E. Elyashberg,Antony J. Williams Pdf

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.

Author : Neil A. B. Gray
Publisher : Wiley-Interscience
Page : 568 pages
File Size : 45,7 Mb
Release : 1986
Category : Science
ISBN : UCAL:B4476747

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Computer-assisted Structure Elucidation by Neil A. B. Gray Pdf

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.

Author : Dennis H. Smith,American Chemical Society. Division of Chemical Information
Publisher : Unknown
Page : 168 pages
File Size : 52,8 Mb
Release : 1977
Category : Science
ISBN : UCLA:L0065444390

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Computer-assisted Structure Elucidation by Dennis H. Smith,American Chemical Society. Division of Chemical Information Pdf

Author : Thomas Engel,Johann Gasteiger
Publisher : John Wiley & Sons
Page : 660 pages
File Size : 47,6 Mb
Release : 2018-06-05
Category : Science
ISBN : 9783527342013

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Applied Chemoinformatics by Thomas Engel,Johann Gasteiger Pdf

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.

Author : Christopher Wayne Crandell
Publisher : Unknown
Page : 396 pages
File Size : 52,7 Mb
Release : 1982
Category : Carbon
ISBN : STANFORD:36105006388255

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Computers in Chemistry by Christopher Wayne Crandell Pdf

Author : Antony Williams,Gary Martin,David Rovnyak
Publisher : Royal Society of Chemistry
Page : 532 pages
File Size : 47,9 Mb
Release : 2016-12-14
Category : Science
ISBN : 9781849733939

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Modern NMR Approaches to the Structure Elucidation of Natural Products by Antony Williams,Gary Martin,David Rovnyak Pdf

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.

Author : Adalbert Kerber,Reinhard Laue,Markus Meringer,Christoph Rücker,Emma Schymanski
Publisher : Walter de Gruyter
Page : 521 pages
File Size : 55,6 Mb
Release : 2013-12-12
Category : Science
ISBN : 9783110254075

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Mathematical Chemistry and Chemoinformatics by Adalbert Kerber,Reinhard Laue,Markus Meringer,Christoph Rücker,Emma Schymanski Pdf

More than 20 years of experience in molecular structure generation, from conceptualization through to applications Innovative, interdisciplinary text demonstrating example queries with software packages such as MOLGEN-online Detailed explanations on establishing QSPRs and QSARs as well as structure elucidation using mass spectrometry and structure generation. Aims and Scope This work provides an introduction to mathematical modeling of molecules and the resulting applications (structure generation, structure elucidation, QSAR/QSPR etc.). Most chemists have experimented with some software that represents molecules in an electronic form, and such models and applications are of increasing interest in diverse and growing fields such as drug discovery, environmental science and metabolomics. Furthermore, structure generation remains the only way to systematically create molecules that are not (yet) present in a database. This book starts with the mathematical theory behind representing molecules, explaining chemical concepts in mathematical terms and providing exercises that can be completed online. The later chapters cover applications of the theory, with detailed explanations on QSPR and QSAR investigations and finally structure elucidation combining mass spectrometry and structure generation. This book is aimed in particular at the users of structure generation methods and corresponding techniques, but also for those interested in teaching and learning mathematical chemistry, and for software designers in chemoinformatics.

Author : Georgios Tsaparlis
Publisher : Royal Society of Chemistry
Page : 503 pages
File Size : 44,6 Mb
Release : 2021-05-17
Category : Education
ISBN : 9781839163593

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Problems and Problem Solving in Chemistry Education by Georgios Tsaparlis Pdf

Problem solving is central to the teaching and learning of chemistry at secondary, tertiary and post-tertiary levels of education, opening to students and professional chemists alike a whole new world for analysing data, looking for patterns and making deductions. As an important higher-order thinking skill, problem solving also constitutes a major research field in science education. Relevant education research is an ongoing process, with recent developments occurring not only in the area of quantitative/computational problems, but also in qualitative problem solving. The following situations are considered, some general, others with a focus on specific areas of chemistry: quantitative problems, qualitative reasoning, metacognition and resource activation, deconstructing the problem-solving process, an overview of the working memory hypothesis, reasoning with the electron-pushing formalism, scaffolding organic synthesis skills, spectroscopy for structural characterization in organic chemistry, enzyme kinetics, problem solving in the academic chemistry laboratory, chemistry problem-solving in context, team-based/active learning, technology for molecular representations, IR spectra simulation, and computational quantum chemistry tools. The book concludes with methodological and epistemological issues in problem solving research and other perspectives in problem solving in chemistry. With a foreword by George Bodner.

Author : Antony J. Williams,Gary E. Martin,David Rovnyak
Publisher : Royal Society of Chemistry
Page : 344 pages
File Size : 40,6 Mb
Release : 2016
Category : Science
ISBN : 9781849733830

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Modern NMR Approaches to the Structure Elucidation of Natural Products by Antony J. Williams,Gary E. Martin,David Rovnyak Pdf

Modern NMR Approaches for the Structure Elucidation of Natural Products is part of a two-volume set focusing on the structure elucidation of natural products. Volume 1 discusses contemporary NMR approaches including optimized hardware and experimental approaches to obtain both the highest quality and most appropriate spectral data for analysis. It also discusses data processing and algorithmic-based analysis of the data to establish molecular structures. This meshing of details regarding data acquisition, software and hardware approaches to the elucidation of natural products will bring together contributions from leading experts in the field. Volume 2 reviews the application of NMR to the analysis of a series of different natural product families including marine natural products, anti-cancer agents, alkaloids, terpenes, steroids, antibiotics, carbohydrates, peptides and venoms. There are no books on the market that are focused on the unique combination of experimental approaches and modern hardware and software approaches to the structure elucidation of natural products. These books will, spread over 2 volumes, bring together acknowledged experts in the field of structure elucidation and be attractive to those with a specific interest in the characterisation 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 characterisation of impurities and degradation products of pharmaceuticals that can be scarce as natural product samples.

Author : Phillip Crews,Jaime Rodríguez,Marcel Jaspars
Publisher : Oxford University Press, USA
Page : 664 pages
File Size : 41,7 Mb
Release : 2010
Category : Medical
ISBN : STANFORD:36105133005210

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Organic Structure Analysis by Phillip Crews,Jaime Rodríguez,Marcel Jaspars Pdf

The most up-to-date integrated spectroscopy text available, Organic Structure Analysis, Second Edition, is the only text that teaches students how to solve structures as they are solved in actual practice. Ideal for advanced undergraduate and graduate courses in organic structure analysis, organic structure identification, and organic spectroscopy, it emphasizes real applications--integrating theory as needed--and introduces students to the latest spectroscopic methods. FEATURES * Focus on Structure: Opens with structural elements and then considers the characteristics, advantages, and disadvantages of spectroscopic methods. Includes coverage of the steps used in determining a molecular structure, the limitations to organic structure determination by spectroscopic methods, and an "Organic Structure Analyses Gone Bad" table (all unique to this text) * Practical Organization: Presents the most commonly used methods first, beginning with an overview of strategies, followed by the use of NMR, and then moving on to mass spectrometry, infrared, and ultraviolet * Innovative Real-World Problem-Solving Approach: Follows the actual information flow used by chemists to solve molecular structures, as opposed to the standard methods-based approach of other texts * Unique Chapter (12) Featuring 51 Structure-Solving Problems: Each problem emphasizes a different method; the problems increase in difficulty throughout the chapter, successively building on students' knowledge and requiring them to integrate multiple methods to identify molecules. NEW TO THE SECOND EDITION * Coverage of the Latest Instrumental and Computational Advances: Examines the use of modern instruments, data processing, and computer-assisted structure elucidation techniques * Updated and Expanded Treatment of NMR (Chapters 2-5): An extensively revised Chapter 5 discusses multi-pulse 1D and 2D NMR methods, 1D TOCSY and 1D NOESY sequences, and using NOESY and ROESY in determining relative stereochemistry and solution conformation. * Additional Coverage of Mass Spectrometry: A new chapter (7) expands the discussion of mass spectrometry to three chapters (6-8). Topics include cutting-edge MS instrumentation and new information on tandem MS techniques, combining NMR with MS, large-molecule MS, chemo-informatics, and more. * More Exercises and Improved Spectra: The second edition includes 25% more problems than the previous edition (279 total). In addition, many of the spectra, including all of those presented in Chapters 11 and 12, have been reprocessed or reacquired for greater clarity.

Author : Maria-Magdalena Cid,Jorge Bravo
Publisher : John Wiley & Sons
Page : 552 pages
File Size : 52,7 Mb
Release : 2015-01-05
Category : Science
ISBN : 9783527664634

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Structure Elucidation in Organic Chemistry by Maria-Magdalena Cid,Jorge Bravo Pdf

Intended for advanced readers, this is a review of all relevant techniques for structure analysis in one handy volume. As such, it provides the latest knowledge on spectroscopic and related techniques for chemical structure analysis, such as NMR, optical spectroscopy, mass spectrometry and X-ray crystallography, including the scope and limitation of each method. As a result, readers not only become acquainted with the techniques, but also the advantages of the synergy between them. This enables them to choose the correct analytical method for each problem, saving both time and resources. Special emphasis is placed on NMR and its application to absolute configuration determination and the analysis of molecular interactions. Adopting a practical point of view, the author team from academia and industry guarantees both solid methodology and applications essential for structure determination, equipping experts as well as newcomers with the tools to solve any structural problem.

Author : Dieter Sicker,Klaus-Peter Zeller,Hans-Ullrich Siehl,Stefan Berger
Publisher : John Wiley & Sons
Page : 435 pages
File Size : 43,5 Mb
Release : 2019-03-25
Category : Science
ISBN : 9783527341948

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Natural Products by Dieter Sicker,Klaus-Peter Zeller,Hans-Ullrich Siehl,Stefan Berger Pdf

Written by experienced authors, this book presents numerous natural everyday products with a high range of structural diversity. Twenty natural products have been arranged in five sections, describing three alkaloids, five colored compounds, three carbohydrates and glycosides, seven terpenoids, and two aromatic compounds. Adopting a highly didactical approach, each chapter features a uniform structure: Background, in-depth information about isolation processes and structural characterization as well as a Q&A section at the end. Alongside the theoretical information many practical hints for the laboratory work are also included. A comprehensive overview of UV-, IR- and NMR-spectroscopy as well as mass-spectrometry for every exemplified compound is provided and the understanding of these methods is supported by concluding questions and exercises. Educating and entertaining, this full-color textbook turns the learning process into a real pleasure, not only for students in natural products chemistry but also experienced professionals.

Author : Louis D. Quin,Antony J. Williams
Publisher : Unknown
Page : 134 pages
File Size : 51,8 Mb
Release : 2004
Category : Nuclear magnetic resonance spectroscopy
ISBN : UOM:39015062590883

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Practical Interpretation of P-31 NMR Spectra and Computer Assisted Structure Verification by Louis D. Quin,Antony J. Williams Pdf