Chemometrics and Numerical Methods in LIBS

Contributors to this edited volume are the most recognized international experts on the chemometric techniques relevant to LIBS analysis.

Chemometrics and Numerical Methods in LIBS

Chemometrics and Numerical Methods in LIBS A practical guide to the application of chemometric methods to solve qualitative and quantitative problems in LIBS analyses Chemometrics and Numerical Methods in LIBS, delivers an authoritative and practical exploration of the use of advanced chemometric methods to laser-induced breakdown spectroscopy (LIBS) cases. The book discusses the fundamentals of chemometrics before moving on to solutions that can be applied to data analysis methods. It is a concise guide designed to help readers at all levels of knowledge solve commonly encountered problems in the field. The book includes three sections: LIBS information simplification, LIBS classification, and quantitative analysis by LIBS. Each section of the book is divided into a description of relevant techniques and practical examples of its applications. Contributors to this edited volume are the most recognized international experts on the chemometric techniques relevant to LIBS analysis. Chemometrics and Numerical Methods in LIBS also includes: A thorough introduction to the simplification of LIBS information, including principal component analysis, independent component analysis, and parallel factor analysis Comprehensive explorations of classification by LIBS, including spectral angle mapping, linear discriminant analysis, graph clustering, self-organizing maps, and artifical neural networks Practical discussions of linear methods for quantitative analysis by LIBS, including calibration curves, partial least squares regression, and limit of detection In-depth examinations of multivariate analysis and non-linear methods, including calibration-free LIBS, the non-linear Kalman filter, artificial and convolutional neural networks for quantification Relevant for researchers and PhD students seeking practical information on the application of advanced statistical methods to the analysis of LIBS spectra, Chemometrics and Numerical Methods in LIBS will also earn a place in the libraries of students taking courses involving LIBS spectro-analytical techniques

Chemometrics and Numerical Methods in LIBS

A practical guide to the application of chemometric methods to solve qualitative and quantitative problems in LIBS analyses C hemometrics LIBS, delivers and an Numerical authoritative Methods and in practical exploration of the use of ...

Chemometrics and Numerical Methods in LIBS

Chemometrics and Numerical Methods in LIBS A practical guide to the application of chemometric methods to solve qualitative and quantitative problems in LIBS analyses Chemometrics and Numerical Methods in LIBS, delivers an authoritative and practical exploration of the use of advanced chemometric methods to laser-induced breakdown spectroscopy (LIBS) cases. The book discusses the fundamentals of chemometrics before moving on to solutions that can be applied to data analysis methods. It is a concise guide designed to help readers at all levels of knowledge solve commonly encountered problems in the field. The book includes three sections: LIBS information simplification, LIBS classification, and quantitative analysis by LIBS. Each section of the book is divided into a description of relevant techniques and practical examples of its applications. Contributors to this edited volume are the most recognized international experts on the chemometric techniques relevant to LIBS analysis. Chemometrics and Numerical Methods in LIBS also includes: A thorough introduction to the simplification of LIBS information, including principal component analysis, independent component analysis, and parallel factor analysis Comprehensive explorations of classification by LIBS, including spectral angle mapping, linear discriminant analysis, graph clustering, self-organizing maps, and artifical neural networks Practical discussions of linear methods for quantitative analysis by LIBS, including calibration curves, partial least squares regression, and limit of detection In-depth examinations of multivariate analysis and non-linear methods, including calibration-free LIBS, the non-linear Kalman filter, artificial and convolutional neural networks for quantification Relevant for researchers and PhD students seeking practical information on the application of advanced statistical methods to the analysis of LIBS spectra, Chemometrics and Numerical Methods in LIBS will also earn a place in the libraries of students taking courses involving LIBS spectro-analytical techniques

Chemometrics in Environmental Chemistry Statistical Methods

Large numerical analysis libraries, such as the NAG (Numerical Algorithms Group) [134] library have been developed over many decades and have been adapted to microprocessor applications. C [135–137] is an attempt to improve on FORTRAN.

Chemometrics in Environmental Chemistry   Statistical Methods

Pattern recognition and other chemometrical techniques are important tools in interpreting environmental data. This volume presents authoritatively state-of-the-art procedures for measuring and handling environmental data. The chapters are written by leading experts.

Applications of Numerical Methods in Molecular Spectroscopy

The construction of concentration profiles and the isolation of component spectra by evolving factor analysis can be ... FACTOR ANALYSIS AND COMPRESSION OF SPECTRAL LIBRARIES Comparing an unknown chemical compound spectrum with standard ...

Applications of Numerical Methods in Molecular Spectroscopy

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

Some software has limitations making it unsuitable for many applications of chemometrics, a very simple example being the automatic use of column centring in PCA in many general statistical packages, whereas some chemometric methods ...

Chemometrics

A new, full-color, completely updated edition of the key practical guide to chemometrics This new edition of this practical guide on chemometrics, emphasizes the principles and applications behind the main ideas in the field using numerical and graphical examples, which can then be applied to a wide variety of problems in chemistry, biology, chemical engineering, and allied disciplines. Presented in full color, it features expansion of the principal component analysis, classification, multivariate evolutionary signal and statistical distributions sections, and new case studies in metabolomics, as well as extensive updates throughout. Aimed at the large number of users of chemometrics, it includes extensive worked problems and chapters explaining how to analyze datasets, in addition to updated descriptions of how to apply Excel and Matlab for chemometrics. Chemometrics: Data Driven Extraction for Science, Second Edition offers chapters covering: experimental design, signal processing, pattern recognition, calibration, and evolutionary data. The pattern recognition chapter from the first edition is divided into two separate ones: Principal Component Analysis/Cluster Analysis, and Classification. It also includes new descriptions of Alternating Least Squares (ALS) and Iterative Target Transformation Factor Analysis (ITTFA). Updated descriptions of wavelets and Bayesian methods are included. Includes updated chapters of the classic chemometric methods (e.g. experimental design, signal processing, etc.) Introduces metabolomics-type examples alongside those from analytical chemistry Features problems at the end of each chapter to illustrate the broad applicability of the methods in different fields Supplemented with data sets and solutions to the problems on a dedicated website, www.booksupport.wiley.com Chemometrics: Data Driven Extraction for Science, Second Edition is recommended for post-graduate students of chemometrics as well as applied scientists (e.g. chemists, biochemists, engineers, statisticians) working in all areas of data analysis.

Applications of Numerical Methods in Molecular Spectroscopy

The book will benefit researchers and postgraduate students in fields of chemistry, physics, and biology.

Applications of Numerical Methods in Molecular Spectroscopy

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.

Analytical Pyrolysis Handbook

different spectra even from copolymers using the same monomers permits the creation of spectral libraries for the pyrolysates ... II DATA ANALYSIS A MULTIVARIATE STATISTICS Chemometrics is the application of numerical techniques to the ...

Analytical Pyrolysis Handbook

Analytical pyrolysis allows scientists to use routine laboratory instrumentation for analyzing complex, opaque, or insoluble samples more effectively than other analytical techniques alone. Analytical Pyrolysis Handbook, Third Edition is a practical guide to the application of pyrolysis techniques to various samples and sample types for a diversity of fields including microbiology, forensic science, industrial research, and environmental analysis. The much-anticipated third edition incorporates recent technological advances that increase the technique’s sensitivity to trace elements, improve its reproducibility, and expand its applicability. The book reviews the types of instrumentation available to perform pyrolysis and offers guidance for interfacing instruments and integrating other analytical techniques, including gas chromatography and mass spectrometry. Fully updated with new sample pyrograms, figures, references, and real-world examples, this edition also highlights new areas of application including cultural materials, forensic analysis, and environmental studies. This book illustrates how the latest advances make pyrolysis a practical, cost-effective, reliable, and flexible alternative for increasingly complex sample analyses. Analytical Pyrolysis Handbook, Third Edition is an essential, one-stop guide for determining if pyrolysis meets application-specific needs as well as performing pyrolysis and handling the data obtained.

Spectroscopic Techniques Artificial Intelligence for Food and Beverage Analysis

Different chemometric methods have been employed in LIBS data analysis to perform reliable classification for various types of samples [21–26], even at remote sites such as rock classification on Mars. However, none of these works ...

Spectroscopic Techniques   Artificial Intelligence for Food and Beverage Analysis

This informative book discusses the various spectroscopic techniques applied in the analysis of food and beverages. The respective chapters cover techniques such as Laser-Induced Breakdown Spectroscopy (LIBS), FTIR spectroscopy, Electron Spin Resonance (ESR) spectroscopy and Thermoluminescence. The book also presents artificial intelligence applications that can be used to enhance the spectral data analysis experience in food safety and quality analysis. Given its scope, the book will appeal to novice researchers and students in the area of food science. It offers an equally exciting read for food scientists and engineers working in the food industry.

Spectroscopy Diffraction and Tomography in Art and Heritage Science

This has proved very effective to overcome the inherent issues of LIBS analysis of liquid samples (such as ... Several chemometric studies with portable instrumentation have been prompted by the need to obtain real-time data in ...

Spectroscopy  Diffraction and Tomography in Art and Heritage Science

Spectroscopy, Diffraction and Tomography in Art and Heritage Science gives an overview of the main spectroscopy and diffraction techniques currently available for cultural heritage research. It starts with an introductory, general discussion of spectroscopy and diffraction and the kinds of information they can give. Further sections deal with, respectively, typical laboratory methods, mobile equipment, and large-scale instruments and infrastructural methods. The work concludes with comments on combining and comparing multiple techniques, sources of error, and limitations of the analytical methods. Explains spectroscopy and diffraction techniques in detail, yet remains accessible to those without a chemistry or physics background Provides explanations of commonly used terms, such as destructive, non-destructive, non-invasive, in-situ, and ex-situ, and their sometimes-misleading origins Includes real-world examples that demonstrate how each technique is used in the field Highlights the complementary use of different analytical techniques in fully interpreting the data

Criminal and Environmental Soil Forensics

and compare costs are largely futile because the relative costs of sample preparation and analysis vary depending upon the ... chemometric process for determining similarity index (Guild 2005) and a method of determining numerical ...

Criminal and Environmental Soil Forensics

Soils have important roles to play in criminal and environmental forensic science. Since the initial concept of using soil in forensic investigations was mooted by Conan Doyle in his Sherlock Holmes stories prior to real-world applications, this branch of forensic science has become increasingly sophisticated and broad. New techniques in chemical, physical, biological, ecological and spatial analysis, coupled with informatics, are being applied to reducing areas of search by investigators, site identification, site comparison and measurement for the eventual use as evidence in court. Soils can provide intelligence, in assisting the determination of the provenance of samples from artifacts, victims or suspects, enabling their linkage to locations or other evidence. They also modulate change in surface or buried cadavers and hence affect the ability to estimate post-mortem or post-burial intervals, and locate clandestine graves. This interdisciplinary volume explores the conceptual and practical interplay of soil and geoforensics across the scientific, investigative and legal fields. Supported by reviews, case-studies from across the world, and reports of original research, it demonstrates the increasing convergence of a wide range of knowledge. It covers conceptual issues, evidence (from recovery to use in court), geoforensics, taphonomy, as well as leading-edge technologies. The application of the resultant soil forensics toolbox is leading to significant advances in improving crime detection, and environmental and national security.

Scientific and Technical Aerospace Reports

The authors prefer to view chemometrics as an interface between chemistry and mathematics . ... JEN - 486 ) Avail : NTIS ( US Sales Only ) HC A03 / MF A01 : DOE Depository Libraries A method allowing the determination of trace ...

Scientific and Technical Aerospace Reports

Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.

Using R for Numerical Analysis in Science and Engineering

A package may contain datasets, functions written in R, and dynamically loaded libraries of C or Fortran code. ... For example, the ChemPhys task view refers to packages useful in chemometrics and chemical physics that carry out such ...

Using R for Numerical Analysis in Science and Engineering

Instead of presenting the standard theoretical treatments that underlie the various numerical methods used by scientists and engineers, Using R for Numerical Analysis in Science and Engineering shows how to use R and its add-on packages to obtain numerical solutions to the complex mathematical problems commonly faced by scientists and engineers. This practical guide to the capabilities of R demonstrates Monte Carlo, stochastic, deterministic, and other numerical methods through an abundance of worked examples and code, covering the solution of systems of linear algebraic equations and nonlinear equations as well as ordinary differential equations and partial differential equations. It not only shows how to use R’s powerful graphic tools to construct the types of plots most useful in scientific and engineering work, but also: Explains how to statistically analyze and fit data to linear and nonlinear models Explores numerical differentiation, integration, and optimization Describes how to find eigenvalues and eigenfunctions Discusses interpolation and curve fitting Considers the analysis of time series Using R for Numerical Analysis in Science and Engineering provides a solid introduction to the most useful numerical methods for scientific and engineering data analysis using R.

The Role of Chemical Markers and Chemometrics in the Identification of Grasses Used as Food in Pre agrarian South West Asia

3.0 Introduction The selection of the instrumental analysis is fundamental to the experimental design . ... these results with those of the modern organics libraries , frequently incorporated within the software of these systems .

The Role of Chemical Markers and Chemometrics in the Identification of Grasses Used as Food in Pre agrarian South West Asia

This work explores the way in which novel chemical criteria can be used to identify charred remains of grains of small-grained grasses used as food by pre-agrarian hunter-gatherers in south-western Asia but which have hitherto rarely been identified with any precision. The grass family Gramineae or Poaceae, is the most diverse, abundant and widespread family of higher plants on the planet. Grasses correspondingly have enormous ecological and economic importance worldwide. Their importance is reflected in the prominent role of grain from wild grasses in hunter-gatherer subsistence. In order to reconstruct past subsistence practices and diet, especially of arid-zone hunter-gatherers, it is important to identify the remains of grasses recovered from archaeological sites. However, the recovered grass remains are most often charred, therefore the interpretive potential can be realized only if these charred remains are accurately identified at the level of genus and, in some cases, species. There are enormous problems in identifying charred remains, particularly when relying totally on gross morphological criteria. There is therefore a need for alternative criteria, such as that utilized by chemical analytical techniques. The core rationale in applying the different chemical techniques is the same throughout: grains are taken from modern grasses of known identity and spanning a spectrum of taxa likely to include all the charred ancient specimens to be identified (the unknowns). These modern grains are then analysed to generate spectra. Equivalent spectra from unknowns are then compared with those from the modern grains to effect an identification. Standard practice has hitherto involved comparing the two sets of spectra (know and unknowns) by visual inspection; i.e. "by eye". However, identifications based on such comparisons are inevitably to some degree untestable and unrepeatable, and this represents a long-standing problem in chemistry generally. In the present project the author has therefore explored the use of chemometrics: i.e. the use of statistical systems to compare spectra in a manner that is rigorously testable and repeatable. This is an entirely new development, and has never previously been applied in the analysis of archaeological data.

Tracking Environmental Change Using Lake Sediments

Data Handling and Numerical Techniques John B.H. Birks, André F. Lotter, Steve Juggins, John P. Smol. McCune B, Grace, JB, Urban DL (2002) ... Cambridge University Press, Cambridge, 246 pp Hanrahan G (2009) Environmental chemometrics.

Tracking Environmental Change Using Lake Sediments

Numerical and statistical methods have rapidly become part of a palaeolimnologist’s tool-kit. They are used to explore and summarise complex data, reconstruct past environmental variables from fossil assemblages, and test competing hypotheses about the causes of observed changes in lake biota through history. This book brings together a wide array of numerical and statistical techniques currently available for use in palaeolimnology and other branches of palaeoecology. ​ Visit http://extras.springer.com the Springer's Extras website to view data-sets, figures, software, and R scripts used or mentioned in this book.

Tracking Environmental Change Using Lake Sediments

Data Handling and Numerical Techniques H. John B. Birks, André F. Lotter, Steve Juggins, John P. Smol. McCune B, Grace, JB, Urban DL (2002) ... Cambridge University Press, Cambridge, 246 pp Hanrahan G (2009) Environmental chemometrics.

Tracking Environmental Change Using Lake Sediments

Numerical and statistical methods have rapidly become part of a palaeolimnologist’s tool-kit. They are used to explore and summarise complex data, reconstruct past environmental variables from fossil assemblages, and test competing hypotheses about the causes of observed changes in lake biota through history. This book brings together a wide array of numerical and statistical techniques currently available for use in palaeolimnology and other branches of palaeoecology. ​ Visit http://extras.springer.com the Springer's Extras website to view data-sets, figures, software, and R scripts used or mentioned in this book.

Handbook of Laser Induced Breakdown Spectroscopy

... the LIBS method LTE Local thermodynamic equilibrium LTSD Lens-to-sample distance LV Latent variables Chemometric ... mass 9.1093826 × 10−31 kg MCP Microchannel plate Intensifier for a CCD and PDA NA Numerical aperture ND Neutral ...

Handbook of Laser Induced Breakdown Spectroscopy

Starting from fundamentals and moving through a thorough discussion of equipment, methods, and techniques, the Handbook of Laser-Induced Breakdown Spectroscopy provides a unique reference source that will be of value for many years to come for this important new analysis method. The authors, with a total of over 60 years of experience in the LIBS method, use a combination of tutorial discussions ranging from basic principles up to more advanced descriptions along with extensive figures and photographs to clearly explain topics addressed in the text. In this second edition, chapters on the use of statistical analysis and advances in detection of weapons of mass destruction have been added. Tables of data related to analysis with LIBS have been updated. The Handbook of Laser-Induced Breakdown Spectroscopy, Second Edition: provides a thorough but understandable discussion of the basic principles of the method based on atomic emission spectroscopy, including recently available data leading to better characterization of the LIBS plasma; presents a discussion of the many advantages of the method along with limitations, to provide the reader a balanced overview of capabilities of the method; describes LIBS instrumentation ranging from basic set-ups to more advanced configurations; presents a comprehensive discussion of the different types of components (laser, spectrometers, detectors) that can be used for LIBS apparatuses along with suggestions for their use, as well as an up-to-date treatment of the newest advances and capabilities of LIBS instruments; presents the analytical capabilities of the method in terms of detection limits, accuracy, and precision of measurements for a variety of different sample types; discusses methods of sampling different media such as gases, liquids, and solids; presents an overview of some real-world applications of the method, with new emphasis on sampling of biologically and physically dangerous materials; provides an up-to-date list of references to LIBS literature along with the latest detection limits and a unique list of element detection limits using a uniform analysis method; provides annotated examples of LIBS spectra which can serve as references for the general reader and will be especially useful for those starting out in the field.

Remote Compositional Analysis

Techniques for Understanding Spectroscopy, Mineralogy, and Geochemistry of Planetary Surfaces Janice L. Bishop, ... Miziolek A.W., Palleschi V., & Schechter I. (2006) Laser-Induced Breakdown Spectroscopy (LIBS): Fundamentals and ...

Remote Compositional Analysis

Comprehensive overview of the spectroscopic, mineralogical, and geochemical techniques used in planetary remote sensing.

Chemoinformatics

Basic Concepts and Methods Thomas Engel, Johann Gasteiger ... easy to install MATLAB is a powerful numerical computing environment Available Software and Web Services (accessed February 2018) analytical chemistry, especially for IR and ...

Chemoinformatics

This essential guide to the knowledge and tools in the field includes everything from the basic concepts to modern methods, while also forming a bridge to bioinformatics. The textbook offers a very clear and didactical structure, starting from the basics and the theory, before going on to provide an overview of the methods. Learning is now even easier thanks to exercises at the end of each section or chapter. Software tools are explained in detail, so that the students not only learn the necessary theoretical background, but also how to use the different software packages available. The wide range of applications is presented in the corresponding book Applied Chemoinformatics - Achievements and Future Opportunities (ISBN 9783527342013). For Master and PhD students in chemistry, biochemistry and computer science, as well as providing an excellent introduction for other newcomers to the field.

Handbook of Bioanalytics

the method of fingerprint construction is very popular because of its possibility to compare a lot of samples ... the same chromatographic conditions can be compared with chromatograms presented in books and/or electronic libraries.

Handbook of Bioanalytics

This book presents an authoritative review of analytical methods used for diagnostics, medical therapy and for forensic purposes. Divided into 4 parts, the book discusses new challenges in bioanalytics, covers bioanalysis as a source of clinical, pharmaceutical and forensic information, explores natural resources as a source of biologically active compounds, and offers new analytical strategies and equipment solutions. Written by interdisciplinary expert academics, this work will appeal to a wide readership of students, researchers and professionals interested in the fields of medicine, chemistry, pharmaceutical, life and health sciences, engineering and environmental protection. Clinicians and employees of forensic laboratories will also find this work instructive and informative.

Collection Management in Sci tech Libraries

( Chemometrics Rescarch Studies Ser . ) . ... Techniques . ( IBRO Handbook Ser : Methods Digby , John . The Structure of Bifocal Distance . in the Neurosciences ) . 186p . ... ( International Series of Numerical Math : Vol . 65 ) .

Collection Management in Sci tech Libraries