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Chemometrics in Spectroscopy

Chemometrics in Spectroscopy Book
Author : Howard Mark,Jerome Workman
Publisher : Elsevier
Release : 2010-07-28
ISBN : 9780080548388
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : Mike J Adams
Publisher : Royal Society of Chemistry
Release : 2007-10-31
ISBN : 1847550487
Language : En, Es, Fr & De

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Book Description :

Chemometrics in Analytical Spectroscopy 2nd Edition provides a tutorial approach to the development of chemometric techniques and their application to the interpretation of analytical spectroscopic data. From simple descriptive statistics to the more sophisticated modelling techniques of principal components analysis and partial least squares regression, this updated edition provides necessary background, enhanced by case studies. 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. Extracts from reviews of 1st Edition: "Adams has succeeded in providing a text which is focused on analytical spectroscopy and that gently guides the reader through the concepts without recourse to too much matrix algebra." Trends in Analytical Chemistry "...a very good introductory text for those wishing to understand the workings of chemometrics techniques." The Analyst

Chemometrics based Spectroscopy for Pharmaceutical and Biomedical Analysis

Chemometrics based Spectroscopy for Pharmaceutical and Biomedical Analysis Book
Author : Hoang Vu Dang,Federico Marini
Publisher : Frontiers Media SA
Release : 2019-04-17
ISBN : 2889458458
Language : En, Es, Fr & De

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Book Description :

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.

Derivative Spectroscopy

Derivative Spectroscopy Book
Author : Joseph Dubrovkin
Publisher : Cambridge Scholars Publishing
Release : 2020-12-23
ISBN : 1527564134
Language : En, Es, Fr & De

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Book Description :

This book will appeal to both practitioners and researchers in both industrial and university chemical, bio-pharmaceutical, and physical, analytical laboratories, and students specializing in analytical spectroscopy, bio-pharmaceutical analysis, chemometrics, and laser physics. It sums up the results of more than half a century of research in derivative spectroscopy, including numerical differentiation and optical modulation techniques. The bibliography also briefly describes hundreds of derivative spectroscopic (classic optical and laser) and non-spectroscopic (chromatography, electrochemistry, and other) methods in industrial and research laboratories. This book differs from existing studies on the subject in that it offers, for the first time, the big picture of all kinds of spectroscopic and non-spectroscopic derivative methods. Also, the book provides quickly reproducible computer calculations illustrating its significant theoretical statements. As such, it can also serve as a practical guide to lecturers in analytical chemistry, chemometrics, and spectroscopy.

NIR Spectroscopy and Chemometrics for the Typification of Spanish Wine Vinegars with a Protected Designation of Origin

NIR Spectroscopy and Chemometrics for the Typification of Spanish Wine Vinegars with a Protected Designation of Origin Book
Author : Anonim
Publisher : Unknown
Release : 2018
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Abstract: High-quality wine vinegars protected by the indication "Protected Designation of Origin" (PDO) need efficient tools to protect their brands and prevent adulteration and unfair competition. In this sense, Near-Infrared spectroscopy (NIRs) combined with chemometrics has demonstrated its usefulness in food authentication. This work assessed NIRs and Chemometrics as a rapid and non-destructive methodology for this purpose. In this study, 83 high-quality wine vinegars of the Spanish PDOs " Vinagre de Jerez ", " Vinagre de Condado de Huelva " and " Vinagre de Montilla-Moriles " of different categories, and 11 wine vinegars without PDO, were analyzed in the range 12000-4000cm −1 . Principal component analysis (PCA) was performed to explore the spectra and Partial Least Squares-Discriminant Analysis (PLS-DA) was used to build classification models. The high ability of prediction obtained (>90% correct classification) demonstrated the usefulness of this methodology for authentication of PDO wine vinegars and their categories. Highlights: Near-Infrared spectroscopy was studied for characterizing PDO wine vinegars. PLS-DA models were able to differentiate the Spanish PDOs and wine vinegar categories. Wine vinegars without PDO were used to test the models. NIR provided better classification results than ATR-FTIR analysis. These techniques, or their combination, could be useful in vinegar quality control.

Applications of Vibrational Spectroscopy in Food Science

Applications of Vibrational Spectroscopy in Food Science Book
Author : Eunice Li-Chan,John Chalmers,Peter Griffiths
Publisher : John Wiley & Sons
Release : 2011-01-18
ISBN : 0470742992
Language : En, Es, Fr & De

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Book Description :

Bringing several disparate aspects of food science and analysis together in one place, Applications of Vibrational Spectroscopy to Food Science provides a comprehensive, state-of the-art text presenting the fundamentals of the methodology, as well as underlying current areas of research in food science analysis. All of the major spectroscopic techniques are also covered – showing how each one can be used beneficially and in a complementary approach for certain applications. Case studies illustrate the many applications in vibrational spectroscopy to the analysis of foodstuffs.

Chemometrics and Statistical Analysis in Raman Spectroscopy based Biological Investigations

Chemometrics and Statistical Analysis in Raman Spectroscopy based Biological Investigations Book
Author : Shuxia Guo
Publisher : Unknown
Release : 2018
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

As mentioned in the chapter 1, chemometrics has become an essential tool in Raman spectroscopy-based biological investigations and significantly enhanced the sensitivity of Raman spectroscopy-based detection. However, there are some open issues on applying chemometrics in Raman spectroscopy-based biological investigations. An automatic proce- dure is needed to optimize the parameters of the mathematical baseline correction. Spectral reconstruction algorithm is required to recover a fluorescence-free Raman spectrum from the two Raman spectra measured with different excitation wavelengths for the shifted-excitation Raman difference spectroscopy (SERDS) technique. Guidelines are necessary for reliable model optimization and rigorous model evaluation to ensure high accuracy and robustness in Raman spectroscopy-based biological detection. Computational methods are required to enable a trained model to successfully predict new data that is significantly different from the training data due to inter-replicate variations. These tasks were tackled in this thesis. The related investigations were related to three main topics: baseline correction, statistical modeling, and model transfer.

Statistics in Spectroscopy

Statistics in Spectroscopy Book
Author : Howard Mark,Jerry Workman
Publisher : Elsevier
Release : 2003
ISBN : 0124725317
Language : En, Es, Fr & De

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Book Description :

Statistics in Spectroscopy, Second Edition, is an expanded and updated version of the original title. The aim of the book is to bridge the gap between the average chemist/spectroscopist and the study of statistics. This second edition differs from the first in that expanded chapters are incorporated to highlight the relationship between elementary statistics and the more advanced concepts of chemometrics. The book introduces the novice reader to the ideas and concepts of statistics and uses spectroscopic examples to show how these concepts are applied. The advent of instrumentation and methods of data analysis based on multivariate mathematics has created a need to introduce the non-statitician to the ideas, concepts and thought processes of statistics and statisticians. Several key statistical concepts are introduced through the use of computer programs. The new sections on chemometrics include an exercise showing that there is a deep and fundamental connection between the two, supposedly different, disciplines of statistics and chemometrics. Serves as a primer for all chemists who need to know more about statistical analysis Written in a readable style with minimal mathematics Developed from the popular series of the same name first published in Spectroscopy magazine

Basic Chemometric Techniques in Atomic Spectroscopy

Basic Chemometric Techniques in Atomic Spectroscopy Book
Author : Jose M. Andrade-Garda
Publisher : Royal Society of Chemistry
Release : 2013
ISBN : 1849737967
Language : En, Es, Fr & De

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Book Description :

This practical introduction is the first to present the principles of experimental designs, optimization and multivariate regression for atomic spectroscopists.

Chemometrics in Food Chemistry

Chemometrics in Food Chemistry Book
Author : Anonim
Publisher : Newnes
Release : 2013-06-08
ISBN : 0444595295
Language : En, Es, Fr & De

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Book Description :

The issues related to food science and authentication are of particular importance for researchers, consumers and regulatory entities. The need to guarantee quality foodstuff – where the word "quality" encompasses many different meanings, including e.g. nutritional value, safety of use, absence of alteration and adulterations, genuineness, typicalness, etc. – has led researchers to look for increasingly effective tools to investigate and deal with food chemistry problems. As even the simplest food is a complex matrix, the way to investigate its chemistry cannot be other than multivariate. Therefore, chemometrics is a necessary and powerful tool for the field of food analysis and control. For food science in general and food analysis and control in particular, there are several problems for which chemometrics are of utmost importance. Traceability, i.e. the possibility of verifying the animal/botanical, geographical and/or productive origin of a foodstuff, is, for instance, one area where the use of chemometric techniques is not only recommended but essential: indeed, at present no specific chemical and/or physico-chemical markers have been identified that can be univocally linked to the origin of a foodstuff and the only way of obtaining reliable traceability is by means of multivariate classification applied to experimental fingerprinting results. Another area where chemometrics is of particular importance is in building the bridge between consumer preferences, sensory attributes and molecular profiling of food: by identifying latent structures among the data tables, bilinear modeling techniques (such as PCA, MCR, PLS and its various evolutions) can provide an interpretable and reliable connection among these domains. Other problems include process control and monitoring, the possibility of using RGB or hyperspectral imaging techniques to nondestructively check food quality, calibration of multidimensional or hyphenated instruments etc.

Application of Near Infrared Spectroscopy and Chemometrics for the Analysis of Nutraceuticals in South Africa

Application of Near Infrared Spectroscopy and Chemometrics for the Analysis of Nutraceuticals in South Africa Book
Author : Sanette Van der Merwe
Publisher : Unknown
Release : 2018
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Application of Near Infrared Spectroscopy and Chemometrics for the Analysis of Nutraceuticals in South Africa book written by Sanette Van der Merwe, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Applied Spectroscopy

Applied Spectroscopy Book
Author : Jerry Workman, Jr.,Art Springsteen
Publisher : Academic Press
Release : 1998-06-08
ISBN : 9780080527499
Language : En, Es, Fr & De

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Book Description :

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

Near Infrared Spectroscopy in Food Science and Technology

Near Infrared Spectroscopy in Food Science and Technology Book
Author : Yukihiro Ozaki,W. Fred McClure,Alfred A. Christy
Publisher : John Wiley & Sons
Release : 2006-09-18
ISBN : 0470047690
Language : En, Es, Fr & De

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Book Description :

This reference gives food science professionals a working understanding of near-infrared spectroscopy (NIRS) and its role in maximizing food potential. It explains the technical aspects of NIRS, including: basic principles; characteristics of the NIR spectra; instrumentation; sampling techniques; and chemometrics. The book details applications of NIRS in agricultural and marine products, foodstuffs and processed foods, engineering and process monitoring, and food safety and disease diagnosis.

Chemometrics

Chemometrics Book
Author : Aderval S. Luna
Publisher : Unknown
Release : 2017-03
ISBN : 9781536105186
Language : En, Es, Fr & De

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Book Description :

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.

Molecular And Analytical Spectroscopy

Molecular And Analytical Spectroscopy Book
Author : N.P. Sharma
Publisher : Gyan Publishing House
Release : 2001
ISBN : 9788178350516
Language : En, Es, Fr & De

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Book Description :

Spectroscopic technologies form the most important single group of techniques used in chemical analysis. This book provides an authoritative account of every aspect of molecular and analytical spectroscopy of current interest and demonstrates progress in the subject that made in recent past. The book aims to provide students and practising spectroscopists with an introduction and guide to the application of analytical techniques. It also aims at providing the reader with sufficient details of fundamental techniques to encourage further study and exploration in instrumental analysis. This book will prove to be highly informative for students in the disciplines of chemistry and physics.

Mosquito Identification Using Infrared Spectroscopy and Chemometrics

Mosquito Identification Using Infrared Spectroscopy and Chemometrics Book
Author : Lamyae Sroute
Publisher : Unknown
Release : 2018
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Mosquito Identification Using Infrared Spectroscopy and Chemometrics book written by Lamyae Sroute, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Chemometrics

Chemometrics Book
Author : Richard G. Brereton
Publisher : John Wiley & Sons
Release : 2003-07-25
ISBN : 0470845740
Language : En, Es, Fr & De

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Book Description :

This book is aimed at the large number of people who need to use chemometrics but do not wish to understand complex mathematics, therefore it offers a comprehensive examination of the field of chemometrics without overwhelming the reader with complex mathematics. * Includes five chapters that cover the basic principles of chemometrics analysis. * Provides two chapters on the use of Excel and MATLAB for chemometrics analysis. * Contains 70 worked problems so that readers can gain a practical understanding of the use of chemometrics.

Comprehensive Chemometrics

Comprehensive Chemometrics Book
Author : Steven Brown,Roma Tauler,Beata Walczak
Publisher : Elsevier
Release : 2020-05-26
ISBN : 0444641661
Language : En, Es, Fr & De

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Book Description :

Comprehensive Chemometrics, Second Edition features expanded and updated coverage, along with new content that covers advances in the field since the previous edition published in 2009. Subject of note include updates in the fields of multidimensional and megavariate data analysis, omics data analysis, big chemical and biochemical data analysis, data fusion and sparse methods. The book follows a similar structure to the previous edition, using the same section titles to frame articles. Many chapters from the previous edition are updated, but there are also many new chapters on the latest developments. Presents integrated reviews of each chemical and biological method, examining their merits and limitations through practical examples and extensive visuals Bridges a gap in knowledge, covering developments in the field since the first edition published in 2009 Meticulously organized, with articles split into 4 sections and 12 sub-sections on key topics to allow students, researchers and professionals to find relevant information quickly and easily Written by academics and practitioners from various fields and regions to ensure that the knowledge within is easily understood and applicable to a large audience Presents integrated reviews of each chemical and biological method, examining their merits and limitations through practical examples and extensive visuals Bridges a gap in knowledge, covering developments in the field since the first edition published in 2009 Meticulously organized, with articles split into 4 sections and 12 sub-sections on key topics to allow students, researchers and professionals to find relevant information quickly and easily Written by academics and practitioners from various fields and regions to ensure that the knowledge within is easily understood and applicable to a large audience

Progress in Chemometrics Research

Progress in Chemometrics Research Book
Author : Alexey L. Pomerantsev
Publisher : Nova Publishers
Release : 2005
ISBN : 9781594542572
Language : En, Es, Fr & De

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Book Description :

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.

Process Analytical Technology

Process Analytical Technology Book
Author : Katherine A. Bakeev
Publisher : John Wiley & Sons
Release : 2010-04-01
ISBN : 0470689609
Language : En, Es, Fr & De

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Book Description :

Process Analytical Technology explores the concepts of PAT and its application in the chemical and pharmaceutical industry from the point of view of the analytical chemist. In this new edition all of the original chapters have been updated and revised, and new chapters covering the important topics of sampling, NMR, fluorescence, and acoustic chemometrics have been added. Coverage includes: Implementation of Process Analytical Technologies UV-Visible Spectroscopy for On-line Analysis Infrared Spectroscopy for Process Analytical Applications Process Raman Spectroscopy Process NMR Spectrscopy: Technology and On-line Applications Fluorescent Sensing and Process Analytical Applications Chemometrics in Process Analytical Technology (PAT) On-Line PAT Applications of Spectroscopy in the Pharmaceutical Industry Future Trends for PAT for Increased Process Understanding and Growing Applications in Biomanufacturing NIR Chemical Imaging This volume is an important starting point for anyone wanting to implement PAT and is intended not only to assist a newcomer to the field but also to provide up-to-date information for those who practice process analytical chemistry and PAT. It is relevant for chemists, chemical and process engineers, and analytical chemists working on process development, scale-up and production in the pharmaceutical, fine and specialty chemicals industries, as well as for academic chemistry, chemical engineering, chemometrics and pharmaceutical science research groups focussing on PAT. Review from the First Edition “The book provides an excellent first port of call for anyone seeking material and discussions to understand the area better. It deserves to be found in every library that serves those who are active in the field of Process Analytical Technology.”—Current Engineering Practice