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.

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.

Annotation. Definitions, Questions, and Useful Functions: Where to Find Things and What To Do1. Introduction2. Describing Data3. Hypothesis Testing4. Analysis of Variance5. Calibration.

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

Providing the reader with a user-friendly approach to this challenging field, this book covers the principles of design and analysis in chemical research and development. Organized in chapters dealing with major activities, this volume generates understanding through numerous examples and practical applications drawn from research and development chemistry. The authors concentrate on principles and interpretation rather than formal derivation and proof, and adopt the unifying theme that statistics and chemometrics are extensions of the logical processes used by chemists every day, which allows a greater understanding of problems more easily than intuitive methods.

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

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.

Most biologists use nonlinear regression more than any other statistical technique, but there are very few places to learn about curve-fitting. This book, by the author of the very successful Intuitive Biostatistics, addresses this relatively focused need of an extraordinarily broad range of scientists.

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.