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Computer Based Structure Elucidation From Spectral Data

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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.

Computer Based Structure Elucidation From Spectral Data

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Author : Mikhail E. Elyashberg
language : en
Publisher:
Release Date : 2015

Computer Based Structure Elucidation From Spectral Data written by Mikhail E. Elyashberg and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with categories.

Computer Assisted Structure Elucidation

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Author : Neil A. B. Gray
language : en
Publisher: Wiley-Interscience
Release Date : 1986

Computer Assisted Structure Elucidation written by Neil A. B. Gray and has been published by Wiley-Interscience this book supported file pdf, txt, epub, kindle and other format this book has been release on 1986 with Science categories.

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.

Computer Assisted Structure Elucidation

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Author : Dennis H. Smith
language : en
Publisher:
Release Date : 1977

Computer Assisted Structure Elucidation written by Dennis H. Smith and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1977 with Science categories.

Classics In Spectroscopy

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Author : Stefan Berger
language : en
Publisher: John Wiley & Sons
Release Date : 2009-04-13

Classics In Spectroscopy written by Stefan Berger 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 2009-04-13 with Science categories.

Analytik von Naturstoffen, die jeder kennt: Die Autoren dieses Bandes beschränken sich nicht auf die nüchterne Abhandlung von Daten und Verfahren, sondern erzählen die wahrhaft inspirierenden Geschichten jedes ihrer Moleküle. Dabei ist der rein methodische Teil so ausführlich und exakt beschrieben, dass der Band hervorragend für Lehre und Studium geeignet ist. Übungsaufgaben mit Lösungen und das attraktive Layout machen das Buch zu einem Muss für jeden Organiker und Spektroskopiker und die, die es werden wollen.

Handbook Of Gc Ms

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Author : Hans-Joachim Hübschmann
language : en
Publisher: John Wiley & Sons
Release Date : 2008-11-21

Handbook Of Gc Ms written by Hans-Joachim Hübschmann 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 2008-11-21 with Science categories.

This is the first comprehensive reference work for GC/MS now in its second edition. It offers broad coverage, from sample preparation to the evaluation of MS-Data, including library searches. Fundamentals, techniques, and applications are described. A large part of the book is devoted to numerous examples for GC/MS-applications in environmental, food, pharmaceutical and clinical analysis. These proven examples come from the daily practice of various laboratories. The book also features a glossary of terms and a substance index that helps the reader to find information for his particular analytical problem. The author presents in a consistent and clear style his experience from numerous user workshops which he has organized. This is a thoroughly revised and updated English edition based on an edition which was highly successful in Germany.

Progress In Chemometrics Research

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Author : Alexey L. Pomerantsev
language : en
Publisher: Nova Publishers
Release Date : 2005

Progress In Chemometrics Research written by Alexey L. Pomerantsev and has been published by Nova Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with Science categories.

Chemometrics is the chemical discipline that uses mathematical, statistical and other methods employing formal logic: to design or select optimal measurement procedures and experiments, and -- to provide maximum relevant chemical information by analysing chemical data. Being conceived as a branch of analytical chemistry, chemometrics now is a general approach. It extracts relevant information out of measured data, regardless of their origin: chemical, physical, biological, etc. Chemometrics has been applied in different areas, and most successfully in multivariate calibration, pattern recognition, classification and discriminant analysis, multivariate modelling, and monitoring of processes. The main chemometric principle is a concept of hidden data structures that can be found using methods of multivariate data analysis. These are the well-known statistic tools such as partial least squares (PLS), soft independent modelling of class analogy (SIMCA), principal-component regression (PCR), wavelet analysis, and many others. Current activities of chemometricians fall into two main categories: (1) development of new methods for manipulating multivariate data and (2) new applications of the known chemometric techniques in different areas such as environment control, food industry, agriculture, medicine, and engineering.

Nmr Spectroscopy Modern Spectral Analysis

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Author : Ursula Weber
language : en
Publisher: John Wiley & Sons
Release Date : 2008-11-21

Nmr Spectroscopy Modern Spectral Analysis written by Ursula Weber 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 2008-11-21 with Science categories.

The state-of-the-art in NMR spectral analysis. This interactive tutorial provides readers with a comprehensive range of software tools and techniques, as well as the necessary theoretical knowledge required to analyze their spectra and obtain the correct NMR parameters. Modern Spectral Analysis provides expert guidance, by presenting efficient strategies to extract NMR parameters from measured spectra. A database of selected spectra and modern, powerful WIN-NMR software designed by Bruker are provided on the enclosed CD-ROM. The programs provided are 1 D WIN-NMR, WIN-DAISY, WIN-DR and WIN-DYNAMICS, and direct data exchange between all these programs is possible. Readers are shown how they can obtain maximum structural information from their 1 D NMR spectra with time-saving computer assistance. Practical problems that can occur and their solutions are discussed at length using clear, easy-to-follow examples. Both homo- and heteronuclear and first- and second-order spin systems are demonstrated. Moreover, relaxation analysis, nuclear Overhauser effects and magnetic site exchange are all covered in this hands-on guide to NMR spectral analysis.

Computational Phytochemistry

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Author : Satyajit Dey Sarker
language : en
Publisher: Elsevier
Release Date : 2024-03-06

Computational Phytochemistry written by Satyajit Dey Sarker and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-03-06 with Science categories.

Computational Phytochemistry, Second Edition, explores how recent advances in computational techniques and methods have been embraced by phytochemical researchers to enhance many of their operations, refocusing and expanding the possibilities of phytochemical studies. By applying computational aids and mathematical models to extraction, isolation, structure determination, and bioactivity testing, researchers can obtain highly detailed information about phytochemicals and optimize working approaches.This book aims to support and encourage researchers currently working with or looking to incorporate computational methods into their phytochemical work. Topics in this book include computational methods for predicting medicinal properties, optimizing extraction, isolating plant secondary metabolites, and building dereplicated phytochemical libraries. The roles of high-throughput screening, spectral data for structural prediction, plant metabolomics, and biosynthesis are all reviewed before the application of computational aids for assessing bioactivities and virtual screening is discussed. Illustrated with detailed figures and supported by practical examples, this book is an indispensable guide for all those involved with the identification, extraction, and application of active agents from natural products.This new edition captures remarkable advancements in mathematical modeling and computational methods that have been incorporated in phytochemical research, addressing, e.g., extraction, isolation, structure determination, and bioactivity testing of phytochemicals. - Includes step-by-step protocols for various computational and mathematical approaches applied to phytochemical research - Features clearly illustrated chapters contributed by highly reputable researchers - Covers all key areas in phytochemical research, including virtual screening and metabolomics

Organic Structure Analysis

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Author : Phillip Crews
language : en
Publisher:
Release Date : 2010

Organic Structure Analysis written by Phillip Crews and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010 with Medical categories.

"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.

Computer Based Structure Elucidation From Spectral Data

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