Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation (New Developments in NMR), by Mikhail E Elyashberg, Antony Williams, Kirill Blinov
In getting this Contemporary Computer-Assisted Approaches To Molecular Structure Elucidation (New Developments In NMR), By Mikhail E Elyashberg, Antony Williams, Kirill Blinov, you could not always pass strolling or using your motors to guide shops. Get the queuing, under the rain or very hot light, as well as still search for the unidentified book to be during that book shop. By visiting this page, you could only look for the Contemporary Computer-Assisted Approaches To Molecular Structure Elucidation (New Developments In NMR), By Mikhail E Elyashberg, Antony Williams, Kirill Blinov as well as you can discover it. So now, this moment is for you to go with the download link and acquisition Contemporary Computer-Assisted Approaches To Molecular Structure Elucidation (New Developments In NMR), By Mikhail E Elyashberg, Antony Williams, Kirill Blinov as your personal soft documents book. You can read this book Contemporary Computer-Assisted Approaches To Molecular Structure Elucidation (New Developments In NMR), By Mikhail E Elyashberg, Antony Williams, Kirill Blinov in soft file just as well as wait as all yours. So, you do not have to hurriedly put guide Contemporary Computer-Assisted Approaches To Molecular Structure Elucidation (New Developments In NMR), By Mikhail E Elyashberg, Antony Williams, Kirill Blinov into your bag everywhere.
Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation (New Developments in NMR), by Mikhail E Elyashberg, Antony Williams, Kirill Blinov
Read Ebook Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation (New Developments in NMR), by Mikhail E Elyashberg, Antony Williams, Kirill Blinov
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.
Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation (New Developments in NMR), by Mikhail E Elyashberg, Antony Williams, Kirill Blinov- Published on: 2015-11-09
- Released on: 2015-11-09
- Format: Kindle eBook
Review "Computer-assisted structure elucidation (CASE) aims to provide users in chemistry, molecular biology, or other areas dealing with structures of small molecules with suggestions on the structural identity of molecules based on spectroscopic, chromatographic and other boundary information. With "Contemporary computer-assisted approaches to molecular structure elucidation", Mikhail Elyashberg, Anthony Williams and Kirill Blinov, all world-renowned experts on the topic, have recently written a normative standard text-book on the topic. Published by RSC publishing in 2012 and on 481 pages, the book provides a comprehensive overview on computer-assisted structure elucidation. The book is divided into three parts (Basics of CASE, Overview of CASE systems, and a comprehensive discussion of their own system, Structure Elucidator) comprised of overall 14 chapters. As the authors point out, the CASE process can be reduced to logically interfering `the most probable structural hypothesis from a set of statements reflecting the interrelation between a spectrum and structure'. Given that every human expert in structure elucidation will be biased by his or her own education, history of certain compound classes worked on, or types of spectroscopy used, CASE systems can be incredibly valuable by suggesting solutions to the structure elucidation problem outside of our range of experience. The book delivers what the title promises. I have been working on CASE systems in the last 15 years and wrote a number of reviews on the topic. This is clearly the most comprehensive book on the topic on the market and generally a valuable resource for anyone working in the area of structure elucidation of small molecules." (C. Steinbeck Amazon review)
From the Back Cover 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.
About the Author Professor Mikhail E. Elyashberg graduated from the Faculty of Physics at the University of Tomsk, Russia. He obtained a PhD from the Moscow Pedagogical University and Dr. Chem. Sci from the Institute of Geochemistry and Analytical Chemistry at the Russian Academy of Sciences (GEOKHI RAS). He headed the Laboratory of Molecular Spectroscopy at the All-Russian Institute for Organic Synthesis in Moscow (1981-2001). Since 1995, has been the leading researcher at GEOKHI RAS and in 2001, he became Senior Scientist at Advanced Chemistry Development Ltd. (ACD) in Moscow. Professor Elyashberg is a Laureate of the State Prize of the Russian Federation, the highest scientific award in Russia. Antony J. Williams graduated with a BSc and PhD in chemistry from the University of Liverpool and University of London respectively. He subsequently became a Post-doctoral Fellow at the National Research Council in Ottawa and then an NMR Facility Director at the University of Ottawa. He has also worked as an NMR Technology Leader at Eastman-Kodak in Rochester and held a number of positions, including Chief Science Officer, at ACD/Labs. In 2007, he established ChemZoo, Inc and became host of ChemSpider, one of the primary internet portals for chemistry. ChemSpider was acquired by the Royal Society of Chemistry (RSC) in 2009 and Dr. Williams is currently Vice-President of Strategic Development at the RSC. Kirill A. Blinov received his MSc in Chemistry from Moscow State University. He started working on Computer-Assisted Structure Elucidation (CASE) systems in 1996 and is currently a senior scientist at Advanced Chemistry Development Inc. He is the primary architect of the ACD/Structure Elucidator software program and co-inventor of the indirect covariance processing algorithms used for the processing of 2D NMR spectroscopy data.
Where to Download Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation (New Developments in NMR), by Mikhail E Elyashberg, Antony Williams, Kirill Blinov
Most helpful customer reviews
2 of 2 people found the following review helpful. Comprehensive discussion by world-renowned experts in the field By C. Steinbeck Computer-assisted structure elucidation (CASE) aims to provide users in chemistry, molecular biology, or other areas dealing with structures of small molecules with suggestions on the structural identity of molecules based on spectroscopic, chromatographic and other boundary information. With "Contemporary computer-assisted approaches to molecular structure elucidation", Mikhail Elyashberg, Anthony Williams and Kirill Blinov, all world-renowned experts on the topic, have recently written a normative standard text-book on the topic. Published by RSC publishing in 2012 and on 481 pages, the book provides a comprehensive overview on computer-assisted structure elucidation.The book is divided into three parts (Basics of CASE, Overview of CASE systems, and a comprehensive discussion of their own system, Structure Elucidator) comprised of overall 14 chapters.As the authors point out, the CASE process can be reduced to logically interfering `the most probable structural hypothesis from a set of statements reflecting the interrelation between a spectrum and structure'. Given that every human expert in structure elucidation will be biased by his or her own education, history of certain compound classes worked on, or types of spectroscopy used, CASE systems can be incredibly valuable by suggesting solutions to the structure elucidation problem outside of our range of experience.The book delivers what the title promises. I have been working on CASE systems in the last 15 years and wrote a number of reviews on the topic. This is clearly the most comprehensive book on the topic on the market and generally a valuable resource for anyone working in the area of structure elucidation of small molecules.
1 of 1 people found the following review helpful. Excellent book on theory and practice of CASE By Chris Singleton Full disclosure, I know one of the authors (AW) personally. The authors do a great job introducing the techniques in the first chapters. They do talk about many of the analytical techniques that were traditionally used in human based structure elucidation, such as IR, UV and MS, but then go on to say that these are rarely used in CASE. CASE mainly uses 1D and 2D NMR, with the addition of MS for molecular mass (or to determine if it is a dimer, trimer, etc.). This was confusing to me when I first started doing CASE, but they clearly explain how additional techniques beyond NMR and MS mainly act as exclusions and can actually eliminate a `true' or likely structure from consideration. For the person that is truly interested in the theory, they do provide the mathematical logic behind CASE. However, if you are only interested in how to use a CASE system this information is not strictly necessary. I myself like how they built up the case for CASE (hah!) by starting with chemical shift prediction, and comparing things like HOSE code to Artificial Neural Networks (ANNs). This section sets the stage for comparing actual to predicted spectra and judging the quality of the proposed structure. Another interesting point is the inclusion of stereochemistry in the prediction algorithms. When I first started doing this kind of analysis 10 years ago, there really wasn't much in terms of stereochemical structure prediction from NOESY or ROESY. You had to determine the stereochemistry separately, outside of the CASE system using NOESY or multiplicity splitting. The new generation of software is much better in this regard, and the authors describe it well. There is also a nice inclusion of the concepts of goodlists, badlists, and correlating atom properties (hybridization, for example). The chapter on preparation, input and checking of data is great, but having gone through the process before, I can say that it is a steep learning curve to put the data in the proper format. However, this chapter does ameliorate some of that, but to really learn it you would have to go through it yourself. The most interesting chapters are the ones on challenging structure elucidator and revising putative structures in the literature. The really challenging structures are often those that have a limited number of hydrogens, and so don't generate much data in the proton spectra (1D or 2D). The cryptolepines are a good example of this, since the hydrogens they do have are in similar environments. They have included several pages on this family of compounds and their structure elucidation. The other aspect, structural revision, truly shows the power of CASE in that they often only use the reported data in literature and don't need the raw data to generate a structure. It's pretty amazing what can be done with these kinds of expert systems. My only wish was that they spent a little more time going over the practical side of verification systems. I know it is not the focus of the book, but since they spend so much time going over the generation of chemical shift info, I wish they would have included more verification in practice. Not a big deal, though, the book is still excellent without it, and I can recommend it to anyone doing hardcore spectroscopy or natural products.
1 of 1 people found the following review helpful. Excellent text on the history and progress of Computer-Assisted Structure Elucidation (CASE) Methods for Molecular Structures By Kenneth Mattes This book has three major sections that facilitate understanding the science, evolution of and workflows for Computer-Assisted Structure Elucidation as applied to molecular structures.Part I addresses the fundamental concepts and mathematical coding and processing of spectral molecular structure information into useful information concepts and matrices that can be used in structure elucidation.Part II describes examples of CASE systems and workflows that use specific types of molecular and spectral information (mol. formula, MCD, NMR spectra, etc.) to process experimental data into information matrices subjected to "Structure Elucidation" decision processes.Part III summarizes examples of the integration of experimentally determined spectral and chemical information matrices into CASE facilitated "Structure Elucidation" workflows. It also gives examples of how one can process the proposed structures into reasonable decision trees for final evaluation by the used of the CASE process.This book is an excellent reference of CASE methods and methodology as well as a summary of where the "art" is at this point in time.I recommend it for the technical individual, scientist and mathematician who is interested in appreciating the challenges of taking information on "known" molecular structures and using it to "predict" structures consistent with the experimental data of unknown materials.
See all 3 customer reviews... Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation (New Developments in NMR), by Mikhail E Elyashberg, Antony Williams, Kirill BlinovContemporary Computer-Assisted Approaches to Molecular Structure Elucidation (New Developments in NMR), by Mikhail E Elyashberg, Antony Williams, Kirill Blinov PDF
Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation (New Developments in NMR), by Mikhail E Elyashberg, Antony Williams, Kirill Blinov iBooks
Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation (New Developments in NMR), by Mikhail E Elyashberg, Antony Williams, Kirill Blinov ePub
Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation (New Developments in NMR), by Mikhail E Elyashberg, Antony Williams, Kirill Blinov rtf
Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation (New Developments in NMR), by Mikhail E Elyashberg, Antony Williams, Kirill Blinov AZW
Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation (New Developments in NMR), by Mikhail E Elyashberg, Antony Williams, Kirill Blinov Kindle
Tidak ada komentar:
Posting Komentar