Data Fitting In The Chemical Sciences

Author : Peter Gans
Publisher : John Wiley & Sons
Page : 280 pages
File Size : 54,6 Mb
Release : 1992-07-27
Category : Mathematics
ISBN : STANFORD:36105000076815

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Data Fitting in the Chemical Sciences by Peter Gans Pdf

Data Fitting in the Chemical Sciences Peter Gans, School of Chemistry, The University of Leeds, Leeds, UK Data fitting is a technique of central importance in modern experimental science. It is the means by which data is tested against a model of the experimental system, be it a theoretical or empirical model. In this book an all-round approach is adopted in which the first stage of data-fitting is seen as data collection, the second is numerical processing and the third a critical evaluation of the 'goodness' of fit in both statistical and common sense terms. Each stage is considered in detail: the sources and nature of experimental errors; the theory of least-squares fitting; probability theory; hypothesis testing, and the application of scientific criteria. The theory is complemented by three chapters on a wide range of applications. The emphasis of this book is on methodology: why certain procedures are preferred rather than how any one procedure is implemented. The author aims to assist people in extracting from their data its full information content, i.e. to use their data, not abuse it.

Author : Marcel Maeder,Yorck-Michael Neuhold
Publisher : Elsevier
Page : 340 pages
File Size : 54,5 Mb
Release : 2007-08-10
Category : Science
ISBN : 0080548830

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Practical Data Analysis in Chemistry by Marcel Maeder,Yorck-Michael Neuhold Pdf

The majority of modern instruments are computerised and provide incredible amounts of data. Methods that take advantage of the flood of data are now available; importantly they do not emulate 'graph paper analyses' on the computer. Modern computational methods are able to give us insights into data, but analysis or data fitting in chemistry requires the quantitative understanding of chemical processes. The results of this analysis allows the modelling and prediction of processes under new conditions, therefore saving on extensive experimentation. Practical Data Analysis in Chemistry exemplifies every aspect of theory applicable to data analysis using a short program in a Matlab or Excel spreadsheet, enabling the reader to study the programs, play with them and observe what happens. Suitable data are generated for each example in short routines, this ensuring a clear understanding of the data structure. Chapter 2 includes a brief introduction to matrix algebra and its implementation in Matlab and Excel while Chapter 3 covers the theory required for the modelling of chemical processes. This is followed by an introduction to linear and non-linear least-squares fitting, each demonstrated with typical applications. Finally Chapter 5 comprises a collection of several methods for model-free data analyses. * Includes a solid introduction to the simulation of equilibrium processes and the simulation of complex kinetic processes. * Provides examples of routines that are easily adapted to the processes investigated by the reader * 'Model-based' analysis (linear and non-linear regression) and 'model-free' analysis are covered

Author : Joseph H. Noggle
Publisher : Prentice Hall
Page : 222 pages
File Size : 50,5 Mb
Release : 1993
Category : Computers
ISBN : STANFORD:36105016348125

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Practical Curve Fitting and Data Analysis by Joseph H. Noggle Pdf

This guide focuses on how to make graphs and abstract physical information from data using a personal computer. This tutorial program/book package covers the elements of curve fitting and statistical treatment of data and numerical analysis. Taking a step-by-step approach, the book, the program, and the accompanying data files are designed to demonstrate common errors and pitfalls. It contains examples from analytical chemistry, chemical engineering and biochemistry. For those engineers and/or scientists who want to easily make graphs and plot physical information from data with a microcomputer.

Author : D. Brynn Hibbert,J. Justin Gooding
Publisher : Oxford University Press
Page : 177 pages
File Size : 41,8 Mb
Release : 2005-10-27
Category : Science
ISBN : 9780190289935

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Data Analysis for Chemistry by D. Brynn Hibbert,J. Justin Gooding Pdf

Chemical data analysis, with aspects of metrology in chemistry and chemometrics, is an evolving discipline where new and better ways of doing things are constantly being developed. This book makes data analysis simple by demystifying the language and whenever possible giving unambiguous ways of doing things. Based on author D. Brynn Hibberts lectures on data analysis to undergraduates and graduate students, Data Analysis for Chemistry covers topics including measurements, means and confidence intervals, hypothesis testing, analysis of variance, and calibration models. The end result is a compromise between recipes of how to perform different aspects of data analysis, and basic information on the background principles behind the recipes to be performed. An entry level book targeted at learning and teaching undergraduate data analysis, Data Analysis for Chemistry makes it easy for readers to find the information they are seeking to perform the data analysis they think they need.

Author : Richard G. Brereton
Publisher : John Wiley & Sons
Page : 464 pages
File Size : 50,6 Mb
Release : 2018-03-13
Category : Science
ISBN : 9781118904688

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Chemometrics by Richard G. Brereton Pdf

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 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.

Author : A. F. Carley,P. H. Morgan
Publisher : Unknown
Page : 348 pages
File Size : 50,6 Mb
Release : 1989
Category : Cheminformatics
ISBN : UCAL:B5036558

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Computational Methods in the Chemical Sciences by A. F. Carley,P. H. Morgan Pdf

A text/reference covering vector/matrix calculations, least squares data fitting, interpolation and numerical solutions of differential equations. Numerical examples of a chemical nature are included and results are derived rather than quoted (where feasible). Assumes little prior mathematical knowledge beyond that required for a beginning physics course. Computer listings in BASIC are included. Annotation copyrighted by Book News, Inc., Portland, OR

Author : Age Smilde,Rasmus Bro,Paul Geladi
Publisher : Wiley
Page : 396 pages
File Size : 52,8 Mb
Release : 2005-06-10
Category : Science
ISBN : 9780470012109

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Multi-way Analysis by Age Smilde,Rasmus Bro,Paul Geladi Pdf

This book is an introduction to the field of multi-way analysis for chemists and chemometricians. Its emphasis is on the ideas behind the method and its pratical applications. Sufficient mathematical background is given to provide a solid understanding of the ideas behind the method. There are currently no other books on the market which deal with this method from the viewpoint of its applications in chemistry. Applicable in many areas of chemistry. No comparable volume currently available. The field is becoming increasingly important.

Author : P. D. Lark,B. R. Craven,R. C. L. Bosworth
Publisher : Elsevier
Page : 393 pages
File Size : 55,9 Mb
Release : 2013-10-22
Category : Mathematics
ISBN : 9781483146157

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The Handling of Chemical Data by P. D. Lark,B. R. Craven,R. C. L. Bosworth Pdf

The Handling of Chemical Data deals with how measurements, such as those arrived at from chemical experimentation, are handled. The book discusses the different kinds of measurements and their specific dimensional characteristics by starting with the origin and presentation of chemical data. The text explains the units, fixed points, and relationships found between scales, the concept of dimensions, the presentation of quantitative data (whether in a tabular or graphical form), and some uses of empirical equations. The book also explains the relationship between two variables, and how equations such as fitting the least square lines can be applied. The text explains how the simple regression and the correlations models can be modified in three ways depending on the complexities present while studying experimental data. When data are reduced to equation form, ancillary operations — interpolation, integration, and differentiation — become useful for more precise presentation and understanding of the experimental data. The book notes the importance of smoothing or adjustment as a procedure to eliminate the effects of random error through application of the direct methods, difference methods, and the least squares method for equally space values. The text then addresses the dimensional analysis in physico-chemical problems and discusses the different dimensions (time, mass, force, energy, and temperature) that can affect systems. Researchers who are time-constrained or equipped with only fundamental training and knowledge of statistical analysis will find this book helpful. It can also be read by students of advanced mathematics and statistical analysis.

Author : Steven Brown,Roma Tauler,Beata Walczak
Publisher : Elsevier
Page : 2948 pages
File Size : 53,5 Mb
Release : 2020-05-26
Category : Science
ISBN : 9780444641663

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Comprehensive Chemometrics by Steven Brown,Roma Tauler,Beata Walczak Pdf

Comprehensive Chemometrics, Second Edition, Four Volume Set 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

Author : Alejandro Olivieri,Graciela M. Escandar,Héctor C. Goicoechea,Arsenio Muñoz de la Peña
Publisher : Elsevier
Page : 710 pages
File Size : 44,6 Mb
Release : 2024-01-19
Category : Technology & Engineering
ISBN : 9780443132629

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Fundamentals and Applications of Multiway Data Analysis by Alejandro Olivieri,Graciela M. Escandar,Héctor C. Goicoechea,Arsenio Muñoz de la Peña Pdf

Fundamentals and Applications of Multiway Data Analysis provides comprehensive coverage of the main aspects of multiway analysis, including selected applications that can resolve complex analytical chemistry problems. This book follows on from Fundamentals and Analytical Applications of Multiway Calibration, (2015) by addressing new theoretical analysis and applications on subjects beyond multiway calibration and devoted to the analysis of multiway data for other purposes. Specifically, this new volume presents researchers a set of effective tools they can use to obtain the maximum information from instrumental data. This book includes the most advanced techniques, methods and algorithms related to multiway modelling for solving calibration and classification tasks, and the way they can be applied. This book collects contributions from a selected number of well-known and active chemometric research groups across the world, each covering one or more subjects where their expertise is recognized and appreciated. Includes chapters written by renowned international authors, all currently active in the subject field Presents coverage of all the main aspects of multi-way analytical data analysis, concerning the two main areas of interest: data generation and algorithmic models for data processing Provides up-to-date material with reference to current literature on the subject

Author : Linda Ray Arny
Publisher : Unknown
Page : 176 pages
File Size : 43,7 Mb
Release : 1984
Category : Chemistry
ISBN : UOM:39015036883976

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The Search for Data in the Physical and Chemical Sciences by Linda Ray Arny Pdf

Author : Tina Overton,Stuart Johnson,Jon Scott
Publisher : Oxford University Press, USA
Page : 283 pages
File Size : 52,9 Mb
Release : 2015
Category : Chemistry
ISBN : 9780198708698

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Study and Communication Skills for the Chemical Sciences by Tina Overton,Stuart Johnson,Jon Scott Pdf

Essential reading for all undergraduate chemistry students, this engaging text has been carefully designed to help students make the challenging transition from school through to university, get the most out of their education, and ultimately use their degree to enhance their employability.

Author : Richard G. Brereton
Publisher : John Wiley & Sons
Page : 396 pages
File Size : 43,8 Mb
Release : 2007-03-13
Category : Science
ISBN : 9780470057773

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Applied Chemometrics for Scientists by Richard G. Brereton Pdf

The book introduces most of the basic tools of chemometrics including experimental design, signal analysis, statistical methods for analytical chemistry and multivariate methods. It then discusses a number of important applications including food chemistry, biological pattern recognition, reaction monitoring, optimisation of processes, medical applications. The book arises from a series of short articles that have been developed over four years on Chemweb (www.chemweb.com).

Author : Muhammad A. Sharaf,Deborah L. Illman,Bruce R. Kowalski
Publisher : John Wiley & Sons
Page : 350 pages
File Size : 47,9 Mb
Release : 1986-03-28
Category : Science
ISBN : 0471831069

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Chemometrics by Muhammad A. Sharaf,Deborah L. Illman,Bruce R. Kowalski Pdf

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.

Author : Harold F. Hemond,Elizabeth J. Fechner
Publisher : Academic Press
Page : 530 pages
File Size : 53,5 Mb
Release : 2022-08-03
Category : Science
ISBN : 9780128222539

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Chemical Fate and Transport in the Environment by Harold F. Hemond,Elizabeth J. Fechner Pdf

Chemical Fate and Transport in the Environment, Fourth Edition explains the fundamental principles of mass transport, chemical partitioning, and chemical/biological transformations of pollutants and naturally occurring chemicals in surface waters, in the subsurface (which includes soil and groundwater), and in the atmosphere. Each of these three major environmental media is introduced by a descriptive overview, followed by presentations of the governing physical, chemical, and biological processes. The text emphasizes intuitively based mathematical models for chemical equilibria, transformations, and transport in the environment. This book serves as a primary text for graduate and senior undergraduate courses in environmental science and engineering, provides relevant scientific knowledge for students of public health and environmental policy, and is a useful reference for environmental practitioners. This fourth edition builds on the third edition, which won a 2015 Textbook Excellence Award (Texty) from The Text and Academic Authors Association. This updated textbook expands the discussion of global climate change, presents concepts of stationarity and sustainability, provides additional coverage of wastewater treatment and air pollution abatement technologies, and includes information on additional anthropogenic pollutants such as plastics, PFAS, and nanoparticles. Tables, figures, and references are updated, and worked examples and practice exercises are included for each chapter. Illustrates the interconnections, similarities, and contrasts among three major environmental media: surface waters, the subsurface (which includes soil and groundwater), and the atmosphere Discusses and builds upon fundamental concepts, teaching students to realistically address environmental problems and preparing students for more advanced studies Each chapter includes many worked examples and extensive practice exercises; a solutions manual is available for instructors