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Structure Elucidation in Organic Chemistry

Structure Elucidation in Organic Chemistry Author Maria-Magdalena Cid
ISBN-10 9783527664634
Release 2015-01-05
Pages 552
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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.

Interpretation of MS MS Mass Spectra of Drugs and Pesticides

Interpretation of MS MS Mass Spectra of Drugs and Pesticides Author Wilfried M. A. Niessen
ISBN-10 9781119294245
Release 2017-01-03
Pages 416
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Provides comprehensive coverage of the interpretation of LC–MS–MS mass spectra of 1300 drugs and pesticides Provides a general discussion on the fragmentation of even-electron ions (protonated and deprotonated molecules) in both positive-ion and negative-ion modes This is the reference book for the interpretation of MS–MS mass spectra of small organic molecules Covers related therapeutic classes of compounds such as drugs for cardiovascular diseases, psychotropic compounds, drugs of abuse and designer drugs, antimicrobials, among many others Covers general fragmentation rule as well as specific fragmentation pathways for many chemical functional groups Gives an introduction to MS technology, mass spectral terminology, information contained in mass spectra, and to the identification strategies used for different types of unknowns


Bioanalytics Author Friedrich Lottspeich
ISBN-10 9783527339198
Release 2018-03-26
Pages 1134
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Analytical methods are the essential enabling tools of the modern biosciences. This book presents a comprehensive introduction into these analytical methods, including their physical and chemical backgrounds, as well as a discussion of the strengths and weakness of each method. It covers all major techniques for the determination and experimental analysis of biological macromolecules, including proteins, carbohydrates, lipids and nucleic acids. The presentation includes frequent cross-references in order to highlight the many connections between different techniques. The book provides a birdï¿1⁄2s eye view of the entire subject and enables the reader to select the most appropriate method for any given bioanalytical challenge. This makes the book a handy resource for students and researchers in setting up and evaluating experimental research. The depth of the analysis and the comprehensive nature of the coverage mean that there is also a great deal of new material, even for experienced experimentalists. The following techniques are covered in detail: - Purification and determination of proteins - Measuring enzymatic activity - Microcalorimetry - Immunoassays, affinity chromatography and other immunological methods - Cross-linking, cleavage, and chemical modification of proteins - Light microscopy, electron microscopy and atomic force microscopy - Chromatographic and electrophoretic techniques - Protein sequence and composition analysis - Mass spectrometry methods - Measuring protein-protein interactions - Biosensors - NMR and EPR of biomolecules - Electron microscopy and X-ray structure analysis - Carbohydrate and lipid analysis - Analysis of posttranslational modifications - Isolation and determination of nucleic acids - DNA hybridization techniques - Polymerase chain reaction techniques - DNA sequence and epigenetic modification analysis - Analysis of protein-nucleic acid interactions - Analysis of sequence data - Proteomics, metabolomics, peptidomics and toponomics - Chemical biology

Essential Practical NMR for Organic Chemistry

Essential Practical NMR for Organic Chemistry Author S. A. Richards
ISBN-10 9780470977224
Release 2010-12-07
Pages 216
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This book describes the use of NMR spectroscopy for dealing with problems of small organic molecule structural elucidation. It features a significant amount of vital chemical shift and coupling information but more importantly, it presents sound principles for the selection of the techniques relevant to the solving of particular types of problem, whilst stressing the importance of extracting the maximum available information from the simple 1-D proton experiment and of using this to plan subsequent experiments. Proton NMR is covered in detail, with a description of the fundamentals of the technique, the instrumentation and the data that it provides before going on to discuss optimal solvent selection and sample preparation. This is followed by a detailed study of each of the important classes of protons, breaking the spectrum up into regions (exchangeables, aromatics, heterocyclics, alkenes etc.). This is followed by consideration of the phenomena that we know can leave chemists struggling; chiral centres, restricted rotation, anisotropy, accidental equivalence, non-first-order spectra etc. Having explained the potential pitfalls that await the unwary, the book then goes on to devote chapters to the chemical techniques and the most useful instrumental ones that can be employed to combat them. A discussion is then presented on carbon-13 NMR, detailing its pros and cons and showing how it can be used in conjunction with proton NMR via the pivotal 2-D techniques (HSQC and HMBC) to yield vital structural information. Some of the more specialist techniques available are then discussed, i.e. flow NMR, solvent suppression, Magic Angle Spinning, etc. Other important nuclei are then discussed and useful data supplied. This is followed by a discussion of the neglected use of NMR as a tool for quantification and new techniques for this explained. The book then considers the safety aspects of NMR spectroscopy, reviewing NMR software for spectral prediction and data handling and concludes with a set of worked Q&As.

Tables of Spectral Data for Structure Determination of Organic Compounds

Tables of Spectral Data for Structure Determination of Organic Compounds Author Ernö Pretsch
ISBN-10 9783662224557
Release 2013-06-29
Pages 318
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Although numerical data are, in principle, universal, the compilations presented in this book are extensively annotated and interleaved with text. This translation of the second German edition has been prepared to facilitate the use of this work, with all its valuable detail, by the large community of English-speaking scientists. Translation has also provided an opportunity to correct and revise the text, and to update the nomenclature. Fortunately, spectroscopic data and their relationship with structure do not change much with time so one can predict that this book will, for a long period of time, continue to be very useful to organic chemists involved in the identification of organic compounds or the elucidation of their structure. Klaus Biemann Cambridge, MA, April 1983 Preface to the First German Edition Making use of the information provided by various spectroscopic tech niques has become a matter of routine for the analytically oriented organic chemist. Those who have graduated recently received extensive training in these techniques as part of the curriculum while their older colleagues learned to use these methods by necessity. One can, therefore, assume that chemists are well versed in the proper choice of the methods suitable for the solution of a particular problem and to translate the experimental data into structural information.

Structure Elucidation by Modern NMR

Structure Elucidation by Modern NMR Author Helmut Duddeck
ISBN-10 9783642883101
Release 2013-04-18
Pages 211
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During the last few years, routine applications of NMR (Nuclear Magnetic Resonance) techniques have developed at a tremendous pace. The latest generation of spectrometers have enabled chemists to perform new types of experiments, such as spinlock and inverse-detected methods. This third, revised and expanded edition introduces the latest methodologies and incorporates them into new exercises.

Structure Determination of Organic Compounds

Structure Determination of Organic Compounds Author Ernö Pretsch
ISBN-10 9783662042014
Release 2013-03-09
Pages 421
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While modem techniques of nuclear magnetic resonance and mass spectrometry changed the ways of data acquisition and greatly extended the capabilities of these methods, the basic parameters, such as chemical shifts, coupling constants, and fragmentation pathways remain the same. This explains the ongoing success of the earlier editions of this book. However, since the amount of available data has considerably increased over the years, we decided to prepare an entirely new manuscript. It follows the same basic concepts, i. e. , it provides a representative, albeit limited set of reference data for the interpretation of 13C NMR, 1 H NMR, IR, mass, and UV Nis spectra. On the other hand, the book has undergone a number of changes. The amount of reference data has been doubled at least (especially for MS and IR) and the order and selection of data for the various spectroscopic methods is now arranged strictly in the same way. In addition, the the enclosed compact disc contains programs for estimating NMR chemical shifts and generating isomers based on structural information. Unfortunately, our teachers and colleagues, Prof. Wilhelm Simon and Prof. Thomas Clerc are no longer among us, and Prof. Joseph Seibl has retired years ago. Their contributions to developing the concept and the earlier editions of this work cannot be overemphasized. We also thank numerous colleagues who helped us in many different ways to complete the manuscript. Weare particularly indebted to Dr.

Computational Organic Chemistry

Computational Organic Chemistry Author Steven M. Bachrach
ISBN-10 9781118671221
Release 2014-03-03
Pages 632
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The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.

High resolution NMR Techniques in Organic Chemistry

High resolution NMR Techniques in Organic Chemistry Author Timothy D. W. Claridge
ISBN-10 0080427995
Release 1999
Pages 382
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From the initial observation of proton magnetic resonance in water and in paraffin, the discipline of nuclear magnetic resonance has seen unparalleled growth as an analytical method. Modern NMR spectroscopy is a highly developed, yet still evolving, subject which finds application in chemistry, biology, medicine, materials science and geology. In this book, emphasis is on the more recently developed methods of solution-state NMR applicable to chemical research, which are chosen for their wide applicability and robustness. These have, in many cases, already become established techniques in NMR laboratories, in both academic and industrial establishments. A considerable amount of information and guidance is given on the implementation and execution of the techniques described in this book.

Artificial Intelligence in Chemistry

Artificial Intelligence in Chemistry Author Z. Hippe
ISBN-10 9781483291673
Release 2013-10-22
Pages 278
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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.

Spectrometric Identification of Organic Compounds

Spectrometric Identification of Organic Compounds Author Robert M. Silverstein
ISBN-10 9780470616376
Release 2014-09-29
Pages 464
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Includes bibliographical references and index.

High Resolution NMR Techniques in Organic Chemistry

High Resolution NMR Techniques in Organic Chemistry Author Timothy D.W. Claridge
ISBN-10 9780080999937
Release 2016-04-22
Pages 552
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High-Resolution NMR Techniques in Organic Chemistry, Third Edition describes the most important NMR spectroscopy techniques for the structure elucidation of organic molecules and the investigation of their behaviour in solution. Appropriate for advanced undergraduate and graduate students, research chemists and NMR facility managers, this thorough revision covers practical aspects of NMR techniques and instrumentation, data collection, and spectrum interpretation. It describes all major classes of one- and two-dimensional NMR experiments including homonuclear and heteronuclear correlations, the nuclear Overhauser effect, diffusion measurements, and techniques for studying protein–ligand interactions. A trusted authority on this critical expertise, High-Resolution NMR Techniques in Organic Chemistry, Third Edition is an essential resource for every chemist and NMR spectroscopist.

Organic Structure Analysis

Organic Structure Analysis Author Phillip Crews
ISBN-10 0195336046
Release 2010
Pages 636
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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. An Instructor's Resource CD-ROM, which includes all of the figures from the text in electronic format and the solutions to all of the exercises and problems from the text (in an editable Word file format), is also available for adopting professors. Please contact your publisher sales representative. 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.

Carbon 13 NMR of Flavonoids

Carbon 13 NMR of Flavonoids Author P.K. Agrawal
ISBN-10 9781483290744
Release 2013-10-22
Pages 581
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This detailed treatise is written for chemists who are not NMR spectroscopists but who wish to use carbon-13 NMR spectroscopy. It shows why measurement of carbon-13 NMR is needed and explains how the method can - or should - be used for rapid characterization of flavonoids, one of the most diverse and widespread groups of natural constituents. The first part of the book presents background information and discussion of the essential aspects of flavonoids and carbon-13 NMR spectroscopy and demonstrates its significant role in the revision of several earlier established chemical structures. It discusses various one- and two-dimensional NMR spectroscopic techniques and other relevant experimental methodologies for the interpretation of spectral details which enable individual resonance lines to be associated with the appropriate carbons in a molecule. The second part provides a comprehensive coverage of the carbon-13 chemical shifts of various classes and subclasses of flavonoids. It also illustrates how to utilize carbon-13 data to gain information for the determination of the nature, number and site of any substituent in flavonoids. Vital information for the differential and complete structure elucidation of the various classes of flavonoids by carbon-13 NMR shielding data is described in-depth in the third part of the book. The book will be welcomed by all those working in natural product chemistry who will appreciate the non-mathematical approach and the fact that such a wealth of theoretical and practical information has been assembled in a single volume.

Modern Alkaloids

Modern Alkaloids Author Ernesto Fattorusso
ISBN-10 9783527621088
Release 2008-01-08
Pages 689
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This book presents all important aspects of modern alkaloid chemistry, making it the only work of its kind to offer up-to-date and comprehensive coverage. While the first part concentrates on the structure and biology of bioactive alkaloids, the second one analyzes new trends in alkaloid isolation and structure elucidation, as well as in alkaloid synthesis and biosynthesis. A must for biochemists, organic, natural products, and medicinal chemists, as well as pharmacologists, pharmaceutists, and those working in the pharmaceutical industry.

Introductory Mass Spectrometry Second Edition

Introductory Mass Spectrometry  Second Edition Author Stephen Shrader
ISBN-10 9781466595859
Release 2013-11-12
Pages 189
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Mass spectrometry has played an integral part in the study of organic molecular structures for more than 50 years, offering significant information from small amounts of sample. The mass spectrum produced by electron impact ionization presents a pattern of peaks that can often give definitive structural information about an unknown compound. Introductory Mass Spectrometry, Second Edition guides readers in the understanding and recognition of those patterns, discussing mass spectra in terms that are familiar to chemists. It provides a basis for chemists to interpret mass spectra to solve particular structural problems. The Second Edition has been updated with modern techniques and data handling. Beginning with an introduction to the principles and instrumentation, it then sequentially explains the processes that occur in the mass spectrometer following ionization. The book is unique in the large number of mass spectra presented and provides examples of mass spectra from a wide variety of organic chemicals, concentrating on the relationships between fragmentation patterns, common chemical reactions, and chemical structures. The book also discusses mass spectra obtained with softer ionization techniques, which provide definitive information regarding molecular weights. The text describes mass spectra produced by electron ionization, discussing how the spectral peak pattern relates to molecular structure. It details the use of high-resolution and accurate mass measurement to determine elemental composition of ions in order to identify unknown substances. The book also introduces some of the recent techniques that can be employed to extend the usefulness of mass spectrometry to high molecular weight substances and more polar substances. It includes examples and problems representing a cross section of organic chemistry to help readers integrate the principles presented.

Total Synthesis of Natural Products

Total Synthesis of Natural Products Author Jie Jack Li
ISBN-10 9783642340659
Release 2013-03-14
Pages 279
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'Total Synthesis of Natural Products' is written and edited by some of today's leaders in organic chemistry. Eleven chapters cover a range of natural products, from steroids to alkaloids. Each chapter contains an introduction to the natural product in question, descriptions of its biological and pharmacological properties and outlines of total synthesis procedures already carried out. Particular emphasis is placed on novel methodologies developed by the respective authors and their research groups. This text is ideal for graduate and advanced undergraduate students, as well as organic chemists in academia and industry.