Download or read book Computer enhanced analytical spectroscopy written by Henk L. Meuzelaar and published by . This book was released on 1990 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computer Enhanced Analytical Spectroscopy written by Henk Meuzelaar and published by Springer. This book was released on 1988-01-31 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: June 1986 brought together some of the world's leaders in computer enhanced analytical spectroscopy at Snowbird, Utah, for what the attendees decided to call "The First Hidden Peak Symposium." With the remarkable advances in both computer hardware and software, it is interesting to observe that, while many computational aspects of spectroscopic analysis have become routine, some of the more fundamental problems remain unsolved. The group that assembled included many of those who started trying to interpret chemical spectroscopy when computers were ponderous, slow, and not very accessible, as well as newcomers who never knew the day that spectrometers were delivered without attached computers. The synergism was excellent. Many new ideas, as well as this volume, resulted from interactions among the participants. The conclusion was that progress would be made on more fundamen tal problems now that hardware, software, and mathematics were coming together on a more sophisticated level. The feeling was that the level of sophistication is now adequate and that it is only a matter of time before automated spectral interpretation surpasses all but the most advanced human experts.
Download or read book Computer Enhanced Analytical Spectroscopy written by Henk Meuzelaar and published by Springer Science & Business Media. This book was released on 2013-03-08 with total page 280 pages. Available in PDF, EPUB and Kindle. Book excerpt: June 1986 brought together some of the world's leaders in computer enhanced analytical spectroscopy at Snowbird, Utah, for what the attendees decided to call "The First Hidden Peak Symposium." With the remarkable advances in both computer hardware and software, it is interesting to observe that, while many computational aspects of spectroscopic analysis have become routine, some of the more fundamental problems remain unsolved. The group that assembled included many of those who started trying to interpret chemical spectroscopy when computers were ponderous, slow, and not very accessible, as well as newcomers who never knew the day that spectrometers were delivered without attached computers. The synergism was excellent. Many new ideas, as well as this volume, resulted from interactions among the participants. The conclusion was that progress would be made on more fundamen tal problems now that hardware, software, and mathematics were coming together on a more sophisticated level. The feeling was that the level of sophistication is now adequate and that it is only a matter of time before automated spectral interpretation surpasses all but the most advanced human experts.
Download or read book Computer Enhanced Analytical Spectroscopy Volume 4 written by Charles L. Wilkins and published by Springer. This book was released on 1994-01-31 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The current volume covers research advances in nuclear magnetic resonance, mass spectrometry, and optical spectroscopy with emphasis on computer-assisted interpretation methodologies.
Download or read book Computer Enhanced Analytical Spectroscopy Volume 4 written by Henk L. C. Meuzelaar and published by Modern Analytical Chemistry. This book was released on 1993 with total page 336 pages. Available in PDF, EPUB and Kindle. Book excerpt: Carbon-13 nuclear magnetic resonance spectrum simulation; New approaches to computer-aided NMR interpretation and structure prediction; Multivariate data analysis of 2D NMR matrices; Deconvolution and quantitative enhancement of multidimensional spectra; Automatic analysis and simulation of mass spectra; Multivariate analysis of time-resolved pyrolysis mass spectral data; Extracting qualitative and quantitative information from infrared emission spectral data; Confirmation of detected species using Kovats indices and very low resolution spectrometry correlation analysis; The synergy of computational chemistry and spectroscopy in understanding molecular structure and dynamics at interfaces; Enhancement of chemical information through computer-assisted examination of spectral variations; Resolving unmodeled components from UV-visible spectra with adaptive filtering; Artificial intelligence and neural networks applied to ion mobility spectrometry.
Download or read book Computer Assisted Analytical Spectroscopy written by Steven D. Brown and published by . This book was released on 1996-08-06 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: Based on presentations at the Fifth Symposium of Computer-Enhanced Analytical Spectroscopy, 1994, Computer-Assisted Analytical Spectroscopy is essentially divided into two parts. The first focuses on innovations associated with modern analytical measurements brought about through the use of computer methods in spectroscopy. Enhancements to vibrational, fluorescence, and mass spectroscopy are discussed. The main emphasis of the second part is placed on novel methods for dealing with problems arising in computer-assisted analysis of spectropic data. Throughout, practical applications of the techniques presented are described.
Download or read book Papers from the 2 Hidden Peak Symposium on Computer Enhanced Analytical Spectroscopy written by Henk L. Meuzelaar and published by . This book was released on 1990 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Encyclopedia of Spectroscopy and Spectrometry written by and published by Academic Press. This book was released on 2016-09-22 with total page 3716 pages. Available in PDF, EPUB and Kindle. Book excerpt: This third edition of the Encyclopedia of Spectroscopy and Spectrometry, Three Volume Set provides authoritative and comprehensive coverage of all aspects of spectroscopy and closely related subjects that use the same fundamental principles, including mass spectrometry, imaging techniques and applications. It includes the history, theoretical background, details of instrumentation and technology, and current applications of the key areas of spectroscopy. The new edition will include over 80 new articles across the field. These will complement those from the previous edition, which have been brought up-to-date to reflect the latest trends in the field. Coverage in the third edition includes: Atomic spectroscopy Electronic spectroscopy Fundamentals in spectroscopy High-Energy spectroscopy Magnetic resonance Mass spectrometry Spatially-resolved spectroscopic analysis Vibrational, rotational and Raman spectroscopies The new edition is aimed at professional scientists seeking to familiarize themselves with particular topics quickly and easily. This major reference work continues to be clear and accessible and focus on the fundamental principles, techniques and applications of spectroscopy and spectrometry. Incorporates more than 150 color figures, 5,000 references, and 300 articles for a thorough examination of the field Highlights new research and promotes innovation in applied areas ranging from food science and forensics to biomedicine and health Presents a one-stop resource for quick access to answers and an in-depth examination of topics in the spectroscopy and spectrometry arenas
Download or read book Chemometrics written by Foo-Tim Chau and published by John Wiley & Sons. This book was released on 2004-03-25 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Wavelet Transformations and Their Applications in Chemistry pioneers a new approach to classifying existing chemometric techniques for data analysis in one and two dimensions, using a practical applications approach to illustrating chemical examples and problems. Written in a simple, balanced, applications-based style, the book is geared to both theorists and non-mathematicians. This text emphasizes practical applications in chemistry. It employs straightforward language and examples to show the power of wavelet transforms without overwhelming mathematics, reviews other methods, and compares wavelets with other techniques that provide similar capabilities. It uses examples illustrated in MATLAB codes to assist chemists in developing applications, and includes access to a supplementary Web site providing code and data sets for work examples. Wavelet Transformations and Their Applications in Chemistry will prove essential to professionals and students working in analytical chemistry and process chemistry, as well as physical chemistry, spectroscopy, and statistics.
Download or read book Chemometrics in Analytical Spectroscopy written by Mike J. Adams and published by Royal Society of Chemistry. This book was released on 2004 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemometrics in Analytical Spectroscopy provides students and practising analysts with a tutorial guide to the use and application of the more commonly encountered techniques used in processing and interpreting analytical spectroscopic data. In detail the book covers the basic elements of univariate and multivariate data analysis, the acquisition of digital data and signal enhancement by filtering and smoothing, feature selection and extraction, pattern recognition, exploratory data analysis by clustering, and common algorithms in use for multivariate calibration techniques. An appendix is included which serves as an introduction or refresher in matrix algebra. The extensive use of worked examples throughout gives Chemometrics in Analytical Spectroscopy special relevance in teaching and introducing chemometrics to undergraduates and post-graduates undertaking analytical science courses. It assumes only a very moderate level of mathematics, making the material far more accessible than other publications on chemometrics. The book is also ideal for analysts with little specialist background in statistics or mathematical methods, who wish to appreciate the wealth of material published in chemometrics.
Download or read book Computer Enhanced Quantitative Analysis by Infrared Spectroscopy written by Lesia Linda Tyson and published by . This book was released on 1983 with total page 146 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Data Analysis for Hyphenated Techniques written by E.J. Karjalainen and published by Elsevier. This book was released on 1996-03-14 with total page 481 pages. Available in PDF, EPUB and Kindle. Book excerpt: Based on a concrete set of working MATLAB programs, the book begins with a short program of snippets describing basic principles and proceeds to a complete application program filling a central analytical need: obtaining pure spectra from the observed overlapping spectra, with standard deviations for thesolutions obtained.The strength of the book is the open nature of the programs. All programs can be read, tested and modified by the user. The mathematical principles needed for the proper treatment of experimental data are thoroughly described. The first part of the book describes how data iscollected, converted and prepared for the actual deconvolution. Practical working algorithms such as the Savitzky-Golay smoothing method are emphasized. The reader can see how searches in spectral libraries can be greatly speeded up by proper formulation of the calculation. Basic signal processing is described by illustrative examples.The main part of the book describes the deconvolution of overlapping chromatographic peaks. Principle component analysis is described and used as a useful tool. The main emphasis is a discussion of a deconvolution method, OSCAR (Optimization by Stepwise Constraining of Alternating Regression), developed by the authors. The results can be validated as OSCAR calculates confidence intervals for the spectra and elution curves.For users who do not want to enter the programs by hand a separate CD-ROM is available. It contains the programs and extensive sample data files. The CD-ROM has instructional multimedia showing step by step how the programs are used for the problems in the book. The MATLAB programs and datafiles can be directly run on Windows® and Macintosh® computers having a MATLAB interpreter.
Download or read book Contemporary Computer Assisted Approaches to Molecular Structure Elucidation written by Mikhail E Elyashberg and published by Royal Society of Chemistry. This book was released on 2015-11-09 with total page 505 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Reviews in Computational Chemistry Volume 17 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2003-05-08 with total page 431 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Download or read book Multivariate Calibration written by Harald Martens and published by John Wiley & Sons. This book was released on 1992-08-07 with total page 444 pages. Available in PDF, EPUB and Kindle. Book excerpt: Multivariate Calibration Harald Martens, Chemist, Norwegian Food Research Institute, Aas, Norway and Norwegian Computing Center, Oslo, Norway Tormod Næs, Statistician, Norwegian Food Research Institute, Aas, Norway The aim of this inter-disciplinary book is to present an up-to-date view of multivariate calibration of analytical instruments, for use in research, development and routine laboratory and process operation. The book is intended to show practitioners in chemistry and technology how to extract the quantitative and understandable information embedded in non-selective, overwhelming and apparently useless measurements by multivariate data analysis. Multivariate calibration is the process of learning how to combine data from several channels, in order to overcome selectivity problems, gain new insight and allow automatic outlier detection. Multivariate calibration is the basis for the present success of high-speed Near-Infrared (NIR) diffuse spectroscopy of intact samples. But the technique is very general: it has shown similar advantages in, for instance, UV, Vis, and IR spectrophotometry, (transmittance, reflectance and fluorescence), for x-ray diffraction, NMR, MS, thermal analysis, chromatography (GC, HPLC) and for electrophoresis and image analysis (tomography, microscopy), as well as other techniques. The book is written at two levels: the main level is structured as a tutorial on the practical use of multivariate calibration techniques. It is intended for university courses and self-study for chemists and technologists, giving one complete and versatile approach, based mainly on data compression methodology in self-modelling PLS regression, with considerations of experimental design, data pre-processing and model validation. A second, more methodological, level is intended for statisticians and specialists in chemometrics. It compares several alternative calibration methods, validation approaches and ways to optimize the models. The book also outlines some cognitive changes needed in analytical chemistry, and suggests ways to overcome some communication problems between statistics and chemistry and technology.
Download or read book Applied Chemoinformatics written by Thomas Engel and published by John Wiley & Sons. This book was released on 2018-06-05 with total page 660 pages. Available in PDF, EPUB and Kindle. Book excerpt: Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and applications-oriented approach to the topic, providing up-to-date and focused information on the wide range of applications in this exciting field. The authors explain methods and software tools, such that the reader will not only learn the basics but also how to use the different software packages available. Experts describe applications in such different fields as structure-spectra correlations, virtual screening, prediction of active sites, library design, the prediction of the properties of chemicals, the development of new cosmetics products, quality control in food, the design of new materials with improved properties, toxicity modeling, assessment of the risk of chemicals, and the control of chemical processes. The book is aimed at advanced students as well as lectures but also at scientists that want to learn how chemoinformatics could assist them in solving their daily scientific tasks. Together with the corresponding textbook Chemoinformatics - Basic Concepts and Methods (ISBN 9783527331093) on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.
Download or read book Natural Products Isolation written by Richard J. P. Cannell and published by Springer Science & Business Media. This book was released on 1998 with total page 958 pages. Available in PDF, EPUB and Kindle. Book excerpt: Natural Products Isolation provides a comprehensive introduction to techniques for the extraction and purification of natural products from all biological sources. Geared to scientists with little experience of natural products extraction, but offering even skilled researchers valuable advice and insight, Natural Products Isolation lays the foundation for the potential extractor to isolate natural substances efficiently. Its methods and guidance will almost certainly play a major role in today's natural product discovery and development.
