Challenges In Molecular Structure Determination
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Challenges In Molecular Structure Determination
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Author : Manfred Reichenbächer
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-03-23
Challenges In Molecular Structure Determination written by Manfred Reichenbächer and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-03-23 with Science categories.
Taking a problem-based approach, the authors provide a practice-oriented and systematic introduction to both organic and inorganic structure determination by spectroscopic methods. This includes mass spectrometry, vibrational spectroscopies, UV/VIS spectroscopy and NMR as well as applying combinations of these methods. The authors show how to elucidate chemical structures with a minimal number of spectroscopic techniques. Readers can train their skills by more than 400 problems with varying degree of sophistication. Interactive Powerpoint-Charts are available as Extra Materials to support self-study.
Challenges In Molecular Structure Determination
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Author : Manfred Reichenbächer
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-03-22
Challenges In Molecular Structure Determination written by Manfred Reichenbächer and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-03-22 with Science categories.
Taking a problem-based approach, the authors provide a practice-oriented and systematic introduction to both organic and inorganic structure determination by spectroscopic methods. This includes mass spectrometry, vibrational spectroscopies, UV/VIS spectroscopy and NMR as well as applying combinations of these methods. The authors show how to elucidate chemical structures with a minimal number of spectroscopic techniques. Readers can train their skills by more than 400 problems with varying degree of sophistication. Interactive Powerpoint-Charts are available as Extra Materials to support self-study.
Foundations Of Molecular Structure Determination
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Author : Simon Duckett
language : en
Publisher: Oxford University Press, USA
Release Date : 2015
Foundations Of Molecular Structure Determination written by Simon Duckett and has been published by Oxford University Press, USA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with Molecular structure categories.
Foundations of molecular structure determination gives a broad introduction to a range of common spectroscopic and diffraction methods, with frequent worked examples and problem questions provided to assist beginning undergraduates in developing their structure analysis skills.
Accurate Structure Determination Of Free Molecules
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Author : Jean Demaison
language : en
Publisher: Springer Nature
Release Date : 2020-12-02
Accurate Structure Determination Of Free Molecules written by Jean Demaison and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-12-02 with Science categories.
This book presents a detailed look at experimental and computational techniques for accurate structure determination of free molecules. The most fundamental property of a molecule is its structure – it is a prerequisite for determining and understanding most other important properties of molecules. The determination of accurate structures is hampered by a myriad of factors, subjecting the collected data to non-negligible systematic errors. This book explains the origin of these errors and how to mitigate and even avoid them altogether. It features a detailed comparison of the different experimental and computation methods, explaining their interplay and the advantages of their combined use. Armed with this information, the reader will be able to choose the appropriate methods to determine – to a great degree of accuracy – the relevant molecular structure.
Structure Elucidation In Organic Chemistry
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Author : Maria-Magdalena Cid
language : en
Publisher: John Wiley & Sons
Release Date : 2015-01-05
Structure Elucidation In Organic Chemistry written by Maria-Magdalena Cid and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-01-05 with Science categories.
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.
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.
Foundations Of Molecular Structure Determination
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Author : Simon Duckett
language : en
Publisher:
Release Date : 2023
Foundations Of Molecular Structure Determination written by Simon Duckett and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023 with Molecular structure categories.
Foundations of molecular structure determination gives a broad introduction to a range of common spectroscopic and diffraction methods, with frequent worked examples and problem questions provided to assist beginning undergraduates in developing their structure analysis skills.
21st Century Challenges In Chemical Crystallography I
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Author : D. Michael P. Mingos
language : en
Publisher: Springer Nature
Release Date : 2021-01-20
21st Century Challenges In Chemical Crystallography I written by D. Michael P. Mingos and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-01-20 with Science categories.
This volume summarises recent developments and possible future directions for small molecule X-ray crystallography. It reviews specific areas of crystallography which are rapidly developing and places them in a historical context. The interdisciplinary nature of the technique is emphasised throughout. It introduces and describes the chemical crystallographic and synchrotron facilities which have been at the cutting edge of the subject in recent decades. The introduction of new computer-based algorithms has proved to be very influential and stimulated and accelerated the growth of new areas of science. The challenges which will arise from the acquisition of ever larger databases are considered and the potential impact of artificial intelligence techniques stressed. Recent advances in the refinement and analysis of X-ray crystal structures are highlighted. In addition the recent developments in time resolved single crystal X-ray crystallography are discussed. Recent years have demonstrated how this technique has provided important mechanistic information on solid-state reactions and complements information from traditional spectroscopic measurements. The volume highlights how the prospect of being able to routinely “watch” chemical processes as they occur provides an exciting possibility for the future. Recent advances in X-ray sources and detectors that have also contributed to the possibility of dynamic single-crystal X-ray diffraction methods are presented. The coupling of crystallography and quantum chemical calculations provides detailed information about electron distributions in crystals and has resulted in a more detailed understanding of chemical bonding. The volume will be of interest to chemists and crystallographers with an interest in the synthesis, characterisation and physical and catalytic properties of solid-state materials. Postgraduate students entering the field will benefit from a historical introduction to the subject and a description of those techniques which are currently used. Since X-ray crystallography is used so widely in modern chemistry it will serve to alert senior chemists to those developments which will become routine in coming decades. It will also be of interest to the broad community of computational chemists who study chemical systems.
Challenges In Analysis Of Complex Natural Mixtures
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Author :
language : en
Publisher:
Release Date : 2019
Challenges In Analysis Of Complex Natural Mixtures written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019 with Chemistry, Analytic categories.
Structure determination of molecules contained within unresolved complex mixtures represents an unsolved question that continues to challenge physical and analytical chemistry. Most naturally occurring systems can be characterised as complex mixtures. These can be broadly divided according to the molecular sizes of their constituents, into mixtures of small or large molecules; the focus of this volume is on the former. While large molecules such as biomacromolecules, industrial polymers, or solid matrices are outside of the scope of this volume, the processes that are used in analysing the data originating from these studies may be of interest. Small molecule mixtures include environmental matrices (such as soil, dissolved organic matter, organic molecules contained in atmospheric aerosol particles, or crude oil), biofluids, and man-made mixtures of small molecules such as food, beverages or plant extracts. These systems are generally classed as "complex mixtures" or "unresolved complex mixtures (UCM)", emphasising our current inability to separate their individual components. The techniques best positioned to tackle such mixtures experimentally include mass spectrometry, chromatography, NMR spectroscopy, or new alternative techniques, including combinations of the above methods. For the most part, people who work on the analysis of complex mixtures are driving the progress in exploiting new methodologies and their creative combinations. In this volume, the topics covered include: Dealing with complexity: latest advances in mass spectrometry and chromatography; High-resolution techniques, from high-resolution mass spectrometry to NMR spectroscopy; Data mining and visualisation; Future challenges and new approaches.
