Contemporary Computer Assisted Approaches To Molecular Structure Elucidation

Author : Mikhail E Elyashberg,Antony Williams,Kirill Blinov
Publisher : Royal Society of Chemistry
Page : 504 pages
File Size : 50,8 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 : 447 pages
File Size : 54,7 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 : 46,9 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 : Antony Williams,Gary Martin,David Rovnyak
Publisher : Royal Society of Chemistry
Page : 532 pages
File Size : 50,9 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 : Antony J. Williams,Gary E. Martin,David Rovnyak
Publisher : Royal Society of Chemistry
Page : 344 pages
File Size : 40,7 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 : Csaba Szantay, Jr.
Publisher : Elsevier
Page : 464 pages
File Size : 50,7 Mb
Release : 2015-06-25
Category : Science
ISBN : 9780124199798

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Anthropic Awareness by Csaba Szantay, Jr. Pdf

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

Author : Anonim
Publisher : Elsevier
Page : 5142 pages
File Size : 41,9 Mb
Release : 2019-04-02
Category : Science
ISBN : 9780081019849

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Encyclopedia of Analytical Science by Anonim Pdf

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

Author : Vladimir P. Kolotov,Natalia S. Bezaeva
Publisher : Springer Nature
Page : 660 pages
File Size : 52,6 Mb
Release : 2023-02-28
Category : Science
ISBN : 9783031098833

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Advances in Geochemistry, Analytical Chemistry, and Planetary Sciences by Vladimir P. Kolotov,Natalia S. Bezaeva Pdf

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.

Author : Neil A. B. Gray
Publisher : Wiley-Interscience
Page : 568 pages
File Size : 48,9 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 : Fidele Ntie-Kang
Publisher : Walter de Gruyter GmbH & Co KG
Page : 591 pages
File Size : 51,8 Mb
Release : 2020-02-24
Category : Science
ISBN : 9783110579451

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Fundamental Concepts by Fidele Ntie-Kang Pdf

Vol. 1 of Chemoinformatics of Natural Products presents an overview of natural products chemistry, discussing the chemical space of naturally occurring compounds, followed by an overview of computational methods.

Author : Dennis H. Smith,American Chemical Society. Division of Chemical Information
Publisher : Unknown
Page : 168 pages
File Size : 40,5 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 : National Research Council,Division on Earth and Life Studies,Commission on Life Sciences,Committee on Computer-Assisted Modeling
Publisher : National Academies Press
Page : 186 pages
File Size : 53,7 Mb
Release : 1987-02-01
Category : Computers
ISBN : 9780309062282

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Computer Assisted Modeling by National Research Council,Division on Earth and Life Studies,Commission on Life Sciences,Committee on Computer-Assisted Modeling Pdf

In much of biology, the search for understanding the relation between structure and function is now taking place at the macromolecular level. Proteins, nucleic acids, and polysaccharides are macromolecule--polymers formed from families of simpler subunits. Because of their size and complexity, the polymers are capable of both inter- and intramolecular interactions. These interactions confer upon the polymers distinctive three-dimensional shapes. These tertiary configurations, in turn, determine the function of the macromolecule. Computers have become so inextricably involved in empirical studies of three-dimensional macromolecular structure that mathematical modeling, or theory, and experimental approaches are interrelated aspects of a single enterprise.

Author : Z. Hippe
Publisher : Elsevier
Page : 292 pages
File Size : 44,7 Mb
Release : 2013-10-22
Category : Computers
ISBN : 9781483291673

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Artificial Intelligence in Chemistry by Z. Hippe Pdf

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.

Author : Adalbert Kerber,Reinhard Laue,Markus Meringer,Christoph Rücker,Emma Schymanski
Publisher : Walter de Gruyter
Page : 521 pages
File Size : 44,7 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 : 52,5 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.