Author: Stanford University. Computer Science Dept. Heuristic Programming ProjectPublisher:
ISBN:
Category :
Languages : en
Pages : 22
Book Description
Structure Elucidation Based on Computer Analysis of High and Low Resolution Mass Spectral Data
Author: Stanford University. Computer Science Dept. Heuristic Programming ProjectPublisher:
ISBN:
Category :
Languages : en
Pages : 22
Book Description
Computer–Based Structure Elucidation from Spectral Data
Author: Mikhail E. ElyashbergPublisher: Springer
ISBN: 3662464020
Category : Science
Languages : en
Pages : 458
Book Description
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-assisted Structure Elucidation
Author: Dennis H. SmithPublisher:
ISBN:
Category : Science
Languages : en
Pages : 168
Book Description
Computer-assisted Structure Elucidation
Author: Neil A. B. GrayPublisher: Wiley-Interscience
ISBN:
Category : Science
Languages : en
Pages : 568
Book Description
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.
NASA Technical Memorandum
Author: Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation
Author: Mikhail E ElyashbergPublisher: Royal Society of Chemistry
ISBN: 1782625763
Category : Science
Languages : en
Pages : 505
Book Description
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
Author: Mikhail E. ElyashbergPublisher:
ISBN: 9783662464038
Category :
Languages : en
Pages :
Book Description
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.
Publications of the Planetary Biology Program for 1978: A Special Bibliography
Author: Arpanet Resources Handbook
Author: High-Performance Algorithms for Mass Spectrometry-Based Omics
Author: Fahad SaeedPublisher: Springer Nature
ISBN: 3031019601
Category : Science
Languages : en
Pages : 146
Book Description
To date, processing of high-throughput Mass Spectrometry (MS) data is accomplished using serial algorithms. Developing new methods to process MS data is an active area of research but there is no single strategy that focuses on scalability of MS based methods. Mass spectrometry is a diverse and versatile technology for high-throughput functional characterization of proteins, small molecules and metabolites in complex biological mixtures. In the recent years the technology has rapidly evolved and is now capable of generating increasingly large (multiple tera-bytes per experiment) and complex (multiple species/microbiome/high-dimensional) data sets. This rapid advance in MS instrumentation must be matched by equally fast and rapid evolution of scalable methods developed for analysis of these complex data sets. Ideally, the new methods should leverage the rich heterogeneous computational resources available in a ubiquitous fashion in the form of multicore, manycore, CPU-GPU, CPU-FPGA, and IntelPhi architectures. The absence of these high-performance computing algorithms now hinders scientific advancements for mass spectrometry research. In this book we illustrate the need for high-performance computing algorithms for MS based proteomics, and proteogenomics and showcase our progress in developing these high-performance algorithms.