This textbook summarizes various studies and significant materials on data analytics in spectroscopy. Its rigorous mathematical basis, in-depth description, and numerous examples of applications in chemistry and physics make this book valuable for theorists, practitioners, and students specializing in data processing in spectroscopy, chemometrics, and analytical chemistry. The bibliography briefly describes hundreds of data analytics applications for solving spectroscopic tasks in industrial and research laboratories. This book differs from existing brief reviews and articles on this topic in that it forms, for the first time, the big picture of all kinds of data analytics methods in spectroscopy. The book also provides quickly reproducible computer calculations to illustrate its significant theoretical statements. As such, it can also serve as a practical guide to lecturers in data analytics in the broad field of spectroscopy, including chemometrics and analytical chemistry.
Chemometrics in Spectroscopy, Second Edition, provides the reader with the methodology crucial to apply chemometrics to real world data. It allows scientists using spectroscopic instruments to find explanations and solutions to their problems when they are confronted with unexpected and unexplained results. Unlike other books on these topics, it explains the root causes of the phenomena that lead to these results. While books on NIR spectroscopy sometimes cover basic chemometrics, they do not mention many of the advanced topics this book discusses. In addition, traditional chemometrics books do not cover spectroscopy to the point of understanding the basis for the underlying phenomena. The second edition has been expanded with 50% more content covering advances in the field that have occurred in the last 10 years, including calibration transfer, units of measure in spectroscopy, principal components, clinical data reporting, classical least squares, regression models, spectral transfer, and more. Written in the column format of the authors’ online magazine Presents topical and important chapters for those involved in analysis work, both research and routine Focuses on practical issues in the implementation of chemometrics for NIR Spectroscopy Includes a companion website with 350 additional color figures that illustrate CLS concepts
Aimed at readers with a good grasp of the fundamentals of data analytics, this book sets out the fundamentals of graph theory and the emerging mathematical techniques for the analysis of a wide range of data acquired on graph environments. This book will be a useful friend and a helpful companion to all involved in data gathering and analysis.
This tutorial offers a basic hands-on approach to statistical analysis for chemists and spectroscopists. Without involving complicated mathematics, this book is designed to provide the reader with the basic principles underlying the use of common mathematical and statistical tools. Particular emphasis has been given to problem-solving applications and the proper use and interpretation of spectroscopic data. With exercises throughout, this book is also suitable for use as a textbook in analytical chemistry, instrumental analysis, and statistics in chemistry courses. Serves as a primer for all chemists who need to know more about statistical analysis Explains the effect of error on data and how to make the correct interpretation Written in a readable style with minimal mathematics Developed from the popular series of the same name first published in Spectroscropy magazine
The concept of improving the use of electromagnetic energy to achieve a variety of qualitative and quantitative spectroscopic measurements on solid and liquid materials has been proliferating at a rapid rate. The use of such technologies to measure chemical composition, appearance, for classification, and to achieve detailed understanding of material interactions has prompted a dramatic expansion in the use and development of spectroscopic techniques over a variety of academic and commercial fields.The Concise Handbook of Analytical Spectroscopy is integrated into 5 volumes, each covering the theory, instrumentation, sampling methods, experimental design, and data analysis techniques, as well as essential reference tables, figures, and spectra for each spectroscopic region. The detailed practical aspects of applying spectroscopic tools for many of the most exciting and current applications are covered. Featured applications include: medical, biomedical, optical, physics, common commercial analysis methods, spectroscopic quantitative and qualitative techniques, and advanced methods.This multi-volume handbook is designed specifically as a reference tool for students, commercial development and quality scientists, and researchers or technologists in a variety of measurement endeavours.Number of Illustrations and Tables: 393 b/w illus., 304 colour illus, 413 tables.Related Link(s)
This is an in-depth guide to the theory and practice of analyzing raw mass spectrometry (MS) data in proteomics. The volume outlines available bioinformatics programs, algorithms, and databases available for MS data analysis. General guidelines for data analysis using search engines such as Mascot, Xtandem, and VEMS are provided, with specific attention to identifying poor quality data and optimizing search parameters.
The determination of the concentrations of molecules in samples has long been an important application of spectroscopy. In the last 20 years advances in algorithms, computers, instruments, and software have led to a growing interest in this field. These developments mean samples and analytes that were once considered intractable are increasingly yielding usable calibrations. The purpose of this book is to give readers, without an advanced math background, a thorough grounding in the theory and practice of modern quantitative spectroscopic analysis. The author has placed great emphasis on providing the reader with everything they need to know to obtain a fundamental understanding of quantitative spectroscopy. · Relevant theory is explained in an easy to understand, conversational style. · Actual spectroscopic data and calibrations are used throughout the book to show how real world calibrations are achieved. · The complexities of Factor Analysis (PCR/PLS) algorithms are explained in pictures and words, making them understandable for all. · Written from a spectroscopic rather than a mathematical point of view. · Relevant theory is interspersed with practical discussions in order to make difficult concepts easier to comprehend · It is a comprehensive introduction for novices, and an excellent reference for experts. · Topics on spectroscopy are included to emphasize its importance in quantitative spectroscopy
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.
The phenomenon of Extended X-Ray Absorption Fine Structure (EXAFS) has been known for some time and was first treated theoretically by Kronig in the 1930s. Recent developments, initiated by Sayers, Stern, and Lytle in the early 1970s, have led to the recognition of the structural content of this technique. At the same time, the availability of synchrotron radiation has greatly improved both the acquisition and the quality of the EXAFS data over those obtainable from conventional X-ray sources. Such developments have established EXAFS as a powerful tool for structure studies. EXAFS has been successfully applied to a wide range of significant scientific and technological systems in many diverse fields such as inorganic chemistry, biochemistry, catalysis, material sciences, etc. It is extremely useful for systems where single-crystal diffraction techniques are not readily applicable (e.g., gas, liquid, solution, amorphous and polycrystalline solids, surfaces, polymer, etc.). Despite the fact that the EXAFS technique and applications have matured tremendously over the past decade or so, no introductory textbook exists. EXAFS: Basic Principles and Data Analysis represents my modest attempt to fill such a gap. In this book, I aim to introduce the subject matter to the novice and to help alleviate the confusion in EXAFS data analysis, which, although becoming more and more routine, is still a rather tricky endeavor and may, at times, discourage the beginners.
Data Analysis Methods in Physical Oceanography is a practical referenceguide to established and modern data analysis techniques in earth and oceansciences. This second and revised edition is even more comprehensive with numerous updates, and an additional appendix on 'Convolution and Fourier transforms'. Intended for both students and established scientists, the fivemajor chapters of the book cover data acquisition and recording, dataprocessing and presentation, statistical methods and error handling,analysis of spatial data fields, and time series analysis methods. Chapter 5on time series analysis is a book in itself, spanning a wide diversity oftopics from stochastic processes and stationarity, coherence functions,Fourier analysis, tidal harmonic analysis, spectral and cross-spectralanalysis, wavelet and other related methods for processing nonstationarydata series, digital filters, and fractals. The seven appendices includeunit conversions, approximation methods and nondimensional numbers used ingeophysical fluid dynamics, presentations on convolution, statisticalterminology, and distribution functions, and a number of importantstatistical tables. Twenty pages are devoted to references. Featuring:• An in-depth presentation of modern techniques for the analysis of temporal and spatial data sets collected in oceanography, geophysics, and other disciplines in earth and ocean sciences.• A detailed overview of oceanographic instrumentation and sensors - old and new - used to collect oceanographic data.• 7 appendices especially applicable to earth and ocean sciences ranging from conversion of units, through statistical tables, to terminology and non-dimensional parameters. In praise of the first edition: "(...)This is a very practical guide to the various statistical analysis methods used for obtaining information from geophysical data, with particular reference to oceanography(...)The book provides both a text for advanced students of the geophysical sciences and a useful reference volume for researchers." Aslib Book Guide Vol 63, No. 9, 1998 "(...)This is an excellent book that I recommend highly and will definitely use for my own research and teaching." EOS Transactions, D.A. Jay, 1999 "(...)In summary, this book is the most comprehensive and practical source of information on data analysis methods available to the physical oceanographer. The reader gets the benefit of extremely broad coverage and an excellent set of examples drawn from geographical observations." Oceanography, Vol. 12, No. 3, A. Plueddemann, 1999 "(...)Data Analysis Methods in Physical Oceanography is highly recommended for a wide range of readers, from the relative novice to the experienced researcher. It would be appropriate for academic and special libraries." E-Streams, Vol. 2, No. 8, P. Mofjelf, August 1999
