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Chemometrics in Spectroscopy

Chemometrics in Spectroscopy
  • Author : Howard Mark,Jerry Workman, Jr.
  • Publisher :Unknown
  • Release Date :2018-07-13
  • Total pages :1090
  • ISBN : 9780128053300
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Summary : 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

Chemometrics in Spectroscopy

Chemometrics in Spectroscopy
  • Author : Howard Mark,Jerome Workman
  • Publisher :Unknown
  • Release Date :2010-07-28
  • Total pages :558
  • ISBN : 0080548385
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Summary : Chemometrics in Spectroscopy builds upon the statistical information covered in other books written by these leading authors in the field by providing a broader range of mathematics and progressing into the fundamentals of multivariate and experimental data analysis. Subjects covered in this work include: matrix algebra, analytic geometry, experimental design, calibration regression, linearity, design of collaborative laboratory studies, comparing analytical methods, noise analysis, use of derivatives, analytical accuracy, analysis of variance, and much more are all part of this chemometrics compendium. Developed in the form of a tutorial offering a basic hands-on approach to chemometric and statistical analysis for analytical scientists, experimentalists, and spectroscopists. Without using complicated mathematics, Chemometrics in Spectroscopy demonstrates the basic principles underlying the use of common experimental, chemometric, and statistical tools. Emphasis has been given to problem-solving applications and the proper use and interpretation of data used for scientific research. Offers basic hands-on approach to chemometric and statistical analysis for analytical scientists, experimentalists, and spectroscopists Useful for analysts in their daily problem solving, as well as detailed insights into subjects often considered difficult to thoroughly grasp by non-specialists Provides mathematical proofs and derivations for the student or rigorously-minded specialist

Chemometrics in Analytical Spectroscopy

Chemometrics in Analytical Spectroscopy
  • Author : Mike J. Adams
  • Publisher :Unknown
  • Release Date :2004
  • Total pages :223
  • ISBN : 0854045953
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Summary : The extensive use of worked examples throughout gives Chemometrics in Analytical Spectroscopy 2nd Edition special relevance in teaching and introducing chemometrics to undergraduates and post-graduates. The book is also ideal for analysts with little specialist background.

Basic Chemometric Techniques in Atomic Spectroscopy

Basic Chemometric Techniques in Atomic Spectroscopy
  • Author : Jose M. Andrade-Garda
  • Publisher :Unknown
  • Release Date :2013
  • Total pages :412
  • ISBN : 9781849737968
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Summary : This practical introduction is the first to present the principles of experimental designs, optimization and multivariate regression for atomic spectroscopists.

Chemometrics-based Spectroscopy for Pharmaceutical and Biomedical Analysis

Chemometrics-based Spectroscopy for Pharmaceutical and Biomedical Analysis
  • Author : Hoang Vu Dang,Federico Marini
  • Publisher :Unknown
  • Release Date :2019-04-17
  • Total pages :177
  • ISBN : 9782889458455
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Summary : Chemometrics is the application of mathematics and statistics to chemical data in order to design or select optimal experimental procedures, to provide maximum relevant information, and to obtain knowledge about systems under study. This chemical discipline has constantly developed to become a mature field of Analytical Chemistry after its inception in the 1970s. The utility and versatility of chemometric techniques enable spectroscopists to perform multidimensional classification and/or calibration of spectral data that make identification and quantification of analytes in complex mixtures possible.Wavelets are mathematical functions that cut up data into different frequency components, and then study each component with a resolution matched to its scale. They are now being adapted for a vast number of signal processing due to their unprecedented success in terms of asymptotic optimality, spatial adaptivity and computational efficiency. In analytical chemistry, they have increasingly shown great applicability and have been preferred over existing signal processing algorithms in noise removal, resolution enhancement, data compression and chemometrics modeling in chemical studies.The aim of this Research Topic is to present state-of-the-art applications of chemometrics, in the field of spectroscopy, with special attention to the use of wavelet transform. Both reviews and original research articles on pharmaceutical and biomedical analysis are welcome in the specialty section Analytical Chemistry.

Progress in Chemometrics Research

Progress in Chemometrics Research
  • Author : Alexey L. Pomerantsev
  • Publisher :Unknown
  • Release Date :2005
  • Total pages :325
  • ISBN : 1594542570
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Summary : 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.

Chemometrics

Chemometrics
  • Author : Aderval S. Luna
  • Publisher :Unknown
  • Release Date :2017-03
  • Total pages :230
  • ISBN : 153610518X
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Summary : This book offers an accessible introduction to application-oriented multivariate methods of data analysis and procedures that are highly beneficial to solving a variety of problems by using analytical chemistry and statistics. It presents a diverse selection of topics that include experimental designs applied for the optimisation of liquid chromatographic and capillary electrophoresis, variable selection in chemical data, calibration of the first order: data, algorithms, and analytical applications, characterisation of polyphenols from natural products using separation techniques coupled with chemometrics, detection of malignant tumors using FT-IR spectroscopy combined with chemometrics, guidelines in synthesis of new anticancer compounds, direct analysis of solid samples by spectroscopy and chromatographic techniques, application of data fusion in different levels with examples, and analysis of pharmaceutical and food products by various analytical techniques. This book helps thereader embrace the growing role of chemometrics in some of the latest research trends, such as characterisation of polyphenolic compounds in natural, pharmaceutical, and food products in analytical problems, such as classification and quantification using the multivariate calibration of the second order. This book also identifies several areas for future development and applications. The chapters are written by leading experts. Chemometrics: Methods, Applications, and New Research offers a reliable source of useful information in a style that is accessible to all levels of students, professionals, and researchers involved in analysing scientific data.

Developments in Near-Infrared Spectroscopy

Developments in Near-Infrared Spectroscopy
  • Author : Konstantinos Kyprianidis,Jan Skvaril
  • Publisher :Unknown
  • Release Date :2017-03-15
  • Total pages :152
  • ISBN : 9789535130178
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Summary : Over the past few decades, exciting developments have taken place in the field of near-infrared spectroscopy (NIRS). This has been enabled by the advent of robust Fourier transform interferometers and diode array solutions, coupled with complex chemometric methods that can easily be executed using modern microprocessors. The present edited volume intends to cover recent developments in NIRS and provide a broad perspective of some of the challenges that characterize the field. The volume comprises six chapters overall and covers several sectors. The target audience for this book includes engineers, practitioners, and researchers involved in NIRS system design and utilization in different applications. We believe that they will greatly benefit from the timely and accurate information provided in this work.

Applications of Numerical Methods in Molecular Spectroscopy

Applications of Numerical Methods in Molecular Spectroscopy
  • Author : Peter Pelikan,Michal Ceppan,Marek Liska
  • Publisher :Unknown
  • Release Date :2020-11-25
  • Total pages :368
  • ISBN : 9781000098945
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Summary : Applications of Numerical Methods in Molecular Spectroscopy provides a mathematical background, theoretical perspective, and review of spectral data processing methods. The book discusses methods of complex spectral profile separation into bands, factor analysis methods, methods of quantitative analysis in molecular spectroscopy and reflectance spectroscopy, and new data processing methods. Mathematical methods in special areas of molecular spectroscopy, such as color science, electron spin resonance, and nuclear magnetic resonance spectroscopies are also covered. The book will benefit researchers and postgraduate students in fields of chemistry, physics, and biology.

Chemometrics

Chemometrics
  • Author : B.R. Kowalski
  • Publisher :Unknown
  • Release Date :2013-04-17
  • Total pages :485
  • ISBN : 9789401710268
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Summary : At a time when computerized laboratory automation is producing a da ta explosion, chemists are turning to applied mathematics and statistics for the tools to extract useful chemical information from data. This rush to find applicable methods has lead to a somewhat confusing body of literature that represents a barrier to chemists wishing to learn more about chemometrics. The confusion results partly from the mixing of chemical notation and nomenclature with those of statistics, applied mathematics and engineering. Additionally, in the absence of collaboration with mathematicians, chemists have, at times, misused data analysis methodology and even reinvented methods that have seen years of service in other fields. The Chemometrics Society has worked hard to solve this problem since it was founded in 1974 with the goal of improving communications between the chemical sciences and applied mathe matics and statistics. The NATO Advanced Study Institute on Chemometrics is evidence of this fact as it was initiated in response to a call from its membership for advanced training in several areas of chemometrics. This Institute focused on current theory and application in the new field of Chemometrics: Use of mathematical and statistical methods, Ca) to design or select optimal measurement procedures and experiments; and Cb) to provide maximum chemical information by analyzing chemical data. The Institute had two formal themes and two informal themes.

Comprehensive Chemometrics

Comprehensive Chemometrics
  • Author : Steven D. Brown
  • Publisher :Unknown
  • Release Date :2009-03-09
  • Total pages :2896
  • ISBN : 044452701X
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Summary : Designed to serve as the first point of reference on the subject, Comprehensive Chemometrics presents an integrated summary of the present state of chemical and biochemical data analysis and manipulation. The work covers all major areas ranging from statistics to data acquisition, analysis, and applications. This major reference work provides broad-ranging, validated summaries of the major topics in chemometrics—with chapter introductions and advanced reviews for each area. The level of material is appropriate for graduate students as well as active researchers seeking a ready reference on obtaining and analyzing scientific data. Features the contributions of leading experts from 21 countries, under the guidance of the Editors-in-Chief and a team of specialist Section Editors: L. Buydens; D. Coomans; P. Van Espen; A. De Juan; J.H. Kalivas; B.K. Lavine; R. Leardi; R. Phan-Tan-Luu; L.A. Sarabia; and J. Trygg Examines the merits and limitations of each technique through practical examples and extensive visuals: 368 tables and more than 1,300 illustrations (750 in full color) Integrates coverage of chemical and biological methods, allowing readers to consider and test a range of techniques Consists of 2,200 pages and more than 90 review articles, making it the most comprehensive work of its kind Offers print and online purchase options, the latter of which delivers flexibility, accessibility, and usability through the search tools and other productivity-enhancing features of ScienceDirect

Mathematical Processing of Spectral Data in Analytical Chemistry

Mathematical Processing of Spectral Data in Analytical Chemistry
  • Author : Joseph Dubrovkin
  • Publisher :Unknown
  • Release Date :2019-01-22
  • Total pages :379
  • ISBN : 9781527526662
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Summary : This book will appeal to both practitioners and researchers in industrial and university analytical laboratories, as well as students specializing in analytical spectroscopy and chemometrics. The subjects covered include the advanced principles of calibration (univariate and multivariate) and the estimation of the peak parameters in spectra with overlapping components. This book differs from existing studies on the subject in that it provides easily reproducible computer calculations illustrating its significant theoretical statements. As such, it can also serve as a practical guide to lecturers in analytical spectrometry and chemometrics.

Laser Induced Breakdown Spectroscopy

Laser Induced Breakdown Spectroscopy
  • Author : Andrzej W. Miziolek,Vincenzo Palleschi,Israel Schechter
  • Publisher :Unknown
  • Release Date :2006-09-07
  • Total pages :229
  • ISBN : 9781139458313
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Summary : Laser Induced Breakdown Spectroscopy (LIBS) is an emerging technique for determining elemental composition. With the ability to analyse solids, liquids and gases with little or no sample preparation, it is more versatile than conventional methods and is ideal for on-site analysis. This is a comprehensive reference explaining the fundamentals of the LIBS phenomenon, its history and its fascinating applications across eighteen chapters written by recognized leaders in the field. Over 300 illustrations aid understanding. This book will be of significant interest to researchers in chemical and materials analysis within academia and industry.

Near-Infrared Spectroscopy

Near-Infrared Spectroscopy
  • Author : Heinz W. Siesler,Yukihiro Ozaki,Satoshi Kawata,H. Michael Heise
  • Publisher :Unknown
  • Release Date :2008-07-11
  • Total pages :361
  • ISBN : 9783527612673
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Summary : Over the last few years, near-infrared (NIR) spectroscopy has rapidly developed into an important and extremely useful method of analysis. In fact, for certain research areas and applications, ranging from material science via chemistry to life sciences, it has become an indispensable tool because this fast and cost-effective type of spectroscopy provides qualitative and quantitative information not available from any other technique. This book offers a balanced overview of the fundamental theory and instrumentation of NIR spectroscopy, introducing the material in a readily comprehensible manner. A considerable part of the text is dedicated to practical applications, including sample preparation and investigations of polymers, textiles, drugs, food and animal feed. However, special topics, such as two-dimensional correlation analysis, are also covered in separate chapters. Written by eight experts in different fields, this book presents an introduction to the current state of developments and is valuable to spectroscopists and to practitioners applying NIR spectroscopy as a daily analytical tool.

Statistics in Spectroscopy

Statistics in Spectroscopy
  • Author : Howard Mark,Jerry Workman, Jr.
  • Publisher :Unknown
  • Release Date :2012-12-02
  • Total pages :313
  • ISBN : 9780323137911
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Summary : 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. Key Features * 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

Pattern Recognition in Bioinformatics

Pattern Recognition in Bioinformatics
  • Author : Tetsuo Shibuya,Hisashi Kashima,Jun Sese,Shandar Ahmad
  • Publisher :Unknown
  • Release Date :2012-11-04
  • Total pages :278
  • ISBN : 9783642341236
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Summary : This book constitutes the refereed proceedings of the 7th International Conference on Pattern Recognition in Bioinformatics, PRIB 2012, held in Tokyo, Japan, in November 2012. The 24 revised full papers presented were carefully reviewed and selected from 33 submissions. Their topics are widely ranging from fundamental techniques, sequence analysis to biological network analysis. The papers are organized in topical sections on generic methods, visualization, image analysis, and platforms, applications of pattern recognition techniques, protein structure and docking, complex data analysis, and sequence analysis.

Applied Spectroscopy

Applied Spectroscopy
  • Author : Jerry Workman, Jr.,Art Springsteen
  • Publisher :Unknown
  • Release Date :1998-06-08
  • Total pages :539
  • ISBN : 0080527493
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Summary : This book delineates practical, tested, general methods for ultraviolet, visible, and infrared spectrometry in clear language for novice users, and serves as a reference resource for advanced spectroscopists. Applied Spectroscopy includes important information and equations which will be referred to regularly. The book emphasizes reflectance and color measurements due to their common usage in todays spectroscopic laboratories, and contains methods for selectinga measurement technique as well as solar and color measurements. Written by experts in the field, this text covers spectrometry of new materials, ceramics, and textiles, and provides an appendix of practical reference data for spectrometry. Book topics include: Practical aspects of spectrometers and spectrometry; Sample preparation; Chemometrics and calibration practices; Reflectance measurements; Standard materials measurements An emphasis is placed on reflectance and color measurements due to their common usage in today's spectroscopic laboratories Methods for selecting a measurement technique are included as well as solar measurements and reference information on sources, detectors, optical fiber and window materials

Handbook of Chemometrics and Qualimetrics

Handbook of Chemometrics and Qualimetrics
  • Author : Anonim
  • Publisher :Unknown
  • Release Date :1997-12-12
  • Total pages :886
  • ISBN : 0080551904
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Summary : Handbook of Chemometrics and Qualimetrics

Chemometrics

Chemometrics
  • Author : Muhammad A. Sharaf,Deborah L. Illman,Bruce R. Kowalski
  • Publisher :Unknown
  • Release Date :1986-03-28
  • Total pages :352
  • ISBN : 0471831069
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Summary : Uses mathematical and statistical techniques to extract trends from chemical analysis. Introduces scientists to powerful new tools that will allow them to obtain massive amounts of data from computer-controlled instrumentation and then extract the information they need. Chapter sequence leads the reader through a sample analysis to resolution and pattern recognition. First introductory text on the relatively new field.

Advances in Near Infrared Spectroscopy and Related Computational Methods

Advances in Near Infrared Spectroscopy and Related Computational Methods
  • Author : Christian Huck,Krzysztof B. Bec
  • Publisher :Unknown
  • Release Date :2020-01-03
  • Total pages :496
  • ISBN : 9783039280520
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Summary : In the last few decades, near-infrared (NIR) spectroscopy has distinguished itself as one of the most rapidly advancing spectroscopic techniques. Mainly known as an analytical tool useful for sample characterization and content quantification, NIR spectroscopy is essential in various other fields, e.g. NIR imaging techniques in biophotonics, medical applications or used for characterization of food products. Its contribution in basic science and physical chemistry should be noted as well, e.g. in exploration of the nature of molecular vibrations or intermolecular interactions. One of the current development trends involves the miniaturization and simplification of instrumentation, creating prospects for the spread of NIR spectrometers at a consumer level in the form of smartphone attachments—a breakthrough not yet accomplished by any other analytical technique. A growing diversity in the related methods and applications has led to a dispersion of these contributions among disparate scientific communities. The aim of this Special Issue was to bring together the communities that may perceive NIR spectroscopy from different perspectives. It resulted in 30 contributions presenting the latest advances in the methodologies essential in near-infrared spectroscopy in a variety of applications.

Chemometrics

Chemometrics
  • Author : Foo-Tim Chau,Yi-Zeng Liang,Junbin Gao,Xue-Guang Shao
  • Publisher :Unknown
  • Release Date :2004-04-23
  • Total pages :316
  • ISBN : 0471454737
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Summary : Wavelet Transformations and Their Applications in Chemistrypioneers a new approach to classifying existing chemometrictechniques for data analysis in one and two dimensions, using apractical applications approach to illustrating chemical examplesand problems. Written in a simple, balanced, applications-basedstyle, the book is geared to both theorists andnon-mathematicians. This text emphasizes practical applications in chemistry. Itemploys straightforward language and examples to show the power ofwavelet transforms without overwhelming mathematics, reviews othermethods, and compares wavelets with other techniques that providesimilar capabilities. It uses examples illustrated in MATLAB codesto assist chemists in developing applications, and includes accessto a supplementary Web site providing code and data sets for workexamples. Wavelet Transformations and Their Applications inChemistry will prove essential to professionals and studentsworking in analytical chemistry and process chemistry, as well asphysical chemistry, spectroscopy, and statistics.