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.
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.
Download or read book Anthropic Awareness written by Csaba Szantay Jr. and published by Elsevier. This book was released on 2015-06-25 with total page 465 pages. Available in PDF, EPUB and Kindle. Book excerpt: Anthropic Awareness: The Human Aspects of Scientific Thinking in NMR Spectroscopy and Mass Spectrometry blends psychology, philosophy, physics, mathematics, and chemistry, describing a human-centered philosophy of the essence of scientific thinking in the natural sciences and in everyday life. It addresses the reasons why we are prone to make errors in our conclusions and how to avoid such mistakes, also exploring a number of the "mental traps" that can lead to both individual mistakes and mass misconceptions. The book advocates that by understanding the nature of these mental traps we can adopt tactics to safely evade them. It includes Illustrative examples of common scientific misunderstandings and mental traps in both the theory and real-life application of NMR spectroscopy and mass spectrometry. Provides strategies on how to deal with molecular challenges and instrument limitations Presents multiple applications of small molecule structure elucidation using NMR, MS, IR, and UV Explores critical topics, including anthropic awareness (AA), NMR Spectroscopy, mass spectrometry, scientific thinking, and more Includes tactics on how to Improve quality control and data interpretation skills while minimizing data analysis time and increasing confidence in results Presents coverage on tactics to optimize experimental NMR parameters and enhance NMR vocabulary
Download or read book Computer Based Structure Elucidation from Spectral Data written by Mikhail E. Elyashberg and published by . This book was released on 2015 with total page 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.
Download or read book Encyclopedia of Analytical Science written by and published by Elsevier. This book was released on 2019-04-02 with total page 5142 pages. Available in PDF, EPUB and Kindle. Book excerpt: The third edition of the Encyclopedia of Analytical Science, Ten Volume Set is a definitive collection of articles covering the latest technologies in application areas such as medicine, environmental science, food science and geology. Meticulously organized, clearly written and fully interdisciplinary, the Encyclopedia of Analytical Science, Ten Volume Set provides foundational knowledge across the scope of modern analytical chemistry, linking fundamental topics with the latest methodologies. Articles will cover three broad areas: analytical techniques (e.g., mass spectrometry, liquid chromatography, atomic spectrometry); areas of application (e.g., forensic, environmental and clinical); and analytes (e.g., arsenic, nucleic acids and polycyclic aromatic hydrocarbons), providing a one-stop resource for analytical scientists. Offers readers a one-stop resource with access to information across the entire scope of modern analytical science Presents articles split into three broad areas: analytical techniques, areas of application and and analytes, creating an ideal resource for students, researchers and professionals Provides concise and accessible information that is ideal for non-specialists and readers from undergraduate levels and higher
Download or read book Modern NMR Approaches to the Structure Elucidation of Natural Products written by Antony J. Williams and published by Royal Society of Chemistry. This book was released on 2016 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first volume in a two-part set that discusses contemporary NMR approaches for the structure elucidation of natural products. It covers optimized hardware and experimental approaches.
Download or read book Computer assisted Structure Elucidation Modelling Chemical Reaction Sequences Used in Molecular Structure Problems written by Stanford University. Heuristic Programming Project. Heuristic Programming Project and published by . This book was released on with total page 31 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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.
Download or read book Computer assisted Structure Elucidation written by Dennis H. Smith and published by . This book was released on 1977 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Artificial Intelligence in Chemistry written by Z. Hippe and published by Elsevier. This book was released on 2013-10-22 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive overview of the application of artificial intelligence methods (AI) in chemistry contains an in-depth summary of the most interesting achievements of modern AI, namely, problem-solving in molecular structure elucidation and in syntheses design. The book provides a brief history of AI as a branch of computer science. It also gives an overview of the basic methods employed for searching the solution space (thoroughly exemplified by chemical problems), together with a profound and expert discussion on many questions that may be raised by modern chemists wishing to apply computer-assisted methods in their own research. Moreover, it includes a survey of the most important literature references, covering all essential research in automated interpretation of molecular spectra to elucidate a structure and in syntheses design. A glossary of basic terms from computer technology for chemists is appended. This book is intended to make the emerging field of artificial intelligence understandable and accessible for chemists, who are not trained in computer methods for solving chemical problems. The author discusses step-by-step basic algorithms for structure elucidation and many aspects of the automated design of organic syntheses in order to integrate this fascinating technology into current chemical knowledge.
Download or read book Computer assisted Structure Elucidation written by Craig Alan Shelly and published by . This book was released on 1978 with total page 204 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computer Aided Structure Elucidation written by Ernö Pretsch and published by Wiley-VCH. This book was released on 2002-12-30 with total page 308 pages. Available in PDF, EPUB and Kindle. Book excerpt: Interpreting spectra is often one of the unavoidable tasks for every chemist, unfortunately taking up much time. This book provides practical instructions and a software package for a faster, simpler yet more reliable structure elucidation. ? covers the most important analytical methods (MS, IR and NMR) ? combination of modern theory and practical software is ideal for any user ? experienced and successful team of authors ? invaluable source of information for all students, organic chemists and spectroscopists ? numerous spectral examples with comments
Download or read book Mathematical Chemistry and Chemoinformatics written by Adalbert Kerber and published by Walter de Gruyter. This book was released on 2013-12-12 with total page 521 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Modern Methods for Theoretical Physical Chemistry of Biopolymers written by Evgeni Starikov and published by Elsevier. This book was released on 2011-08-11 with total page 605 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern Methods for Theoretical Physical Chemistry of Biopolymers provides an interesting selection of contributions from an international team of researchers in theoretical chemistry. This book is extremely useful for tackling the complicated scientific problems connected with biopolymers' physics and chemistry. The applications of both the classical molecular-mechanical and molecular-dynamical methods and the quantum chemical methods needed for bridging the gap to structural and dynamical properties dependent on electron dynamics are explained. Also included are ways to deal with complex problems when all three approaches need to be considered at the same time. The book gives a rich spectrum of applications: from theoretical considerations of how ATP is produced and used as 'energy currency' in the living cell, to the effects of subtle solvent influence on properties of biopolymers and how structural changes in DNA during single-molecule manipulation may be interpreted.· Presents modern successes and trends in theoretical physical chemistry/chemical physics of biopolymers· Topics covered are of relevant importance to rapidly developing areas in science such as nanotechnology and molecular medicine· Quality selection of contributions from renowned scientists in the field
Download or read book Organic Structure Analysis written by Phillip Crews and published by . This book was released on 2010 with total page 664 pages. Available in PDF, EPUB and Kindle. Book excerpt: "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." --Book Jacket.
Download or read book Applied Chemoinformatics written by Thomas Engel and published by John Wiley & Sons. This book was released on 2018-06-05 with total page 660 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.
Download or read book Organic Structure Analysis written by Phillip Crews and published by OUP USA. This book was released on 2010-10-28 with total page 576 pages. Available in PDF, EPUB and Kindle. Book excerpt: Organic Spectroscopy is a standard chemistry course offered each year to large numbers of seniors and beginning graduate students. They learn to efficiently solve problems of molecular structure determination by an integrated use of four primary spectroscopic methods; NMR; mass spectrometry; infrared and ultraviolet. The problem solving approach used in the second edition follows the actual information flow used by practitioners solving molecular strustures and not the standard methods-based aooroach used in other texts. In the ten years since the last edition published there have been significant changes in spectroscopic instrumentation and these are reflected throughout this text. New sections have been included where the first edition omitted coverage, and all chapters are updated with the most recent developments in the field. Major changes have been made in the pivotal chapters covering multipulse 1D and 2D nuclear magnetic resonance methods and the chapters covering mass spectrometric methods have been split from two into three to increase content on modern MS methodology. As examples in NMR, selective pulses and their uses, 15N 2D methods and computer assisted structure elucidation has been included and there is now a section on NOESY and ROESY. For MS the three chapters cover: core techniques and ionization processes; small and large molecule analysis and fragmentation processes. A hallmark of this text is the focus on chemical structure and the text revolves around how relevant information regarding skeleton, functional groups and stereochemistry can be derived and the benefits/disadvantages of particular approaches. The straightforward writing style and use of illustrative examples, clearly reproduced spectra and a large number of problems make this text more accessible than ever.
