Contemporary Computer Assisted Approaches To Molecular Structure Elucidation
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Contemporary Computer Assisted Approaches To Molecular Structure Elucidation
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Author : Mikhail E Elyashberg
language : en
Publisher: Royal Society of Chemistry
Release Date : 2015-11-09
Contemporary Computer Assisted Approaches To Molecular Structure Elucidation written by Mikhail E Elyashberg and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-11-09 with Science categories.
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.
Computer Based Structure Elucidation From Spectral Data
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Author : Mikhail E. Elyashberg
language : en
Publisher: Springer
Release Date : 2015-02-27
Computer Based Structure Elucidation From Spectral Data written by Mikhail E. Elyashberg and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-02-27 with Science categories.
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.
Anthropic Awareness
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Author : Csaba Szantay Jr.
language : en
Publisher: Elsevier
Release Date : 2015-06-25
Anthropic Awareness written by Csaba Szantay Jr. and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-06-25 with Science categories.
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
Encyclopedia Of Analytical Science
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Author :
language : en
Publisher: Elsevier
Release Date : 2019-04-02
Encyclopedia Of Analytical Science written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-04-02 with Science categories.
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
Advances In Geochemistry Analytical Chemistry And Planetary Sciences
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Author : Vladimir P. Kolotov
language : en
Publisher: Springer Nature
Release Date : 2023-02-28
Advances In Geochemistry Analytical Chemistry And Planetary Sciences written by Vladimir P. Kolotov and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-02-28 with Science categories.
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.
Fundamental Concepts
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Author : Fidele Ntie-Kang
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2020-02-24
Fundamental Concepts written by Fidele Ntie-Kang and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-02-24 with Science categories.
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.
Integrated Structural Biology
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Author : Tatyana Polenova
language : en
Publisher: Royal Society of Chemistry
Release Date : 2023-12-08
Integrated Structural Biology written by Tatyana Polenova and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-12-08 with Science categories.
Modern research in biology increasingly relies on multiple techniques for describing structures and mechanisms. This book provides an overview of the contemporary integrated biology approaches for solving structures and understanding mechanisms of complex biological systems. It includes several methodology chapters discussing the current developments in the areas of cryo-electron microscopy (EM) and cryo-electron tomography (ET), computational biophysics, solution NMR spectroscopy, solid-state NMR spectroscopy and dynamic nuclear polarization (DNP), electron paramagnetic resonance (EPR), (photo-)chemically induced dynamic nuclear polarization (CIDNP), X-ray crystallography and small-angle X-ray and neutron scattering (SAXS/SANS). Several subsequent chapters demonstrate how these methods are used in synergy to address problems at the forefront of structural biology, with particular emphasis on examples where individual techniques are insufficient. Examples of biological systems include membrane proteins, viral protein assemblies, cytoskeleton protein assemblies, photosynthetic reaction centers, large enzyme complexes and whole cells. The book is targeted to both the current practitioners of structural biology and scientists who are interested in entering the fields of structural biology or biophysical chemistry.
Modern Methods In Solid State Nmr
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Author : Paul Hodgkinson
language : en
Publisher: Royal Society of Chemistry
Release Date : 2018-04-05
Modern Methods In Solid State Nmr written by Paul Hodgkinson and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-04-05 with Science categories.
Solid-state NMR covers an enormous range of material types and experimental techniques. Although the basic instrumentation and techniques of solids NMR are readily accessible, there can be significant barriers, even for existing experts, to exploring the bewildering array of more sophisticated techniques. In this unique volume, a range of experts in different areas of modern solid-state NMR explain about their area of expertise, emphasising the “practical aspects” of implementing different techniques, and illustrating what questions can and cannot be addressed. Later chapters address complex materials, showing how different NMR techniques discussed in earlier chapters can be brought together to characterise important materials types. The volume as a whole focusses on topics relevant to the developing field of “NMR crystallography” – the use of solids NMR as a complement to diffraction crystallography. This book is an ideal complement to existing introductory texts and reviews on solid-state NMR. New researchers wanting to understand new areas of solid-state NMR will find each chapter to be the equivalent to spending time in the laboratory of an internationally leading expert, learning the hints and tips that make the difference between knowing about a technique and being ready to put it into action. With no equivalent on the market, it will be of interest to every solid-state NMR researcher (academic and postgraduate) working in the chemical sciences.
Advanced Diffusion Encoding Methods In Mri
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Author : Daniel Topgaard
language : en
Publisher: Royal Society of Chemistry
Release Date : 2020-08-06
Advanced Diffusion Encoding Methods In Mri written by Daniel Topgaard and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-08-06 with Science categories.
The medical MRI community is by far the largest user of diffusion NMR techniques and this book captures the current surge of methods and provides a primary source to aid adoption in this field. There is a trend to adapting the more advanced diffusion encoding sequences developed by NMR researchers within the fields of porous media, chemical engineering, and colloid science to medical research. Recently published papers indicate great potential for improved diagnosis of the numerous pathological conditions associated with changes of tissue microstructure that are invisible to conventional diffusion MRI. This book disseminates these recent developments to the wider community of MRI researchers and clinicians. The chapters cover the theoretical basis, hardware and pulse sequences, data analysis and validation, and recent applications aimed at promoting further growth in the field. This is a fast moving field and chapters are written by key MRI scientists that have contributed to the successful translation of the advanced diffusion NMR methods to the context of medical MRI, from global locations.
Nmr Methods For Characterization Of Synthetic And Natural Polymers
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Author : Rongchun Zhang
language : en
Publisher: Royal Society of Chemistry
Release Date : 2019-07-29
Nmr Methods For Characterization Of Synthetic And Natural Polymers written by Rongchun Zhang and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-07-29 with Science categories.
Since the introduction of FT-NMR spectroscopy around five decades ago, NMR has achieved significant advances in hardware and methodologies, accompanied with the enhancement of spectral resolution and signal sensitivity. Rapid developments in the polymers field mean that accurate and quantitative characterization of polymer structures and dynamics is the keystone for precisely regulating and controlling the physical and chemical properties of the polymer. This book specifically focuses on NMR investigation of complex polymers for the polymer community as well as NMR spectroscopists, and will push the development of both fields. It covers the latest advances, for example high field DNP and ultrafast MAS methodologies, and show how these novel NMR methods characterize various synthetic and natural polymers.