Practical Data Analysis in Chemistry
Practical Data Analysis in Chemistry

Author: Marcel Maeder

Publisher: Elsevier

Published: 2007-08-10

Total Pages: 341

ISBN-13: 0080548830

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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

Data Analysis for Chemistry
Data Analysis for Chemistry

Author: D. Brynn Hibbert

Publisher: Oxford University Press

Published: 2005-10-27

Total Pages: 177

ISBN-13: 0190289937

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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.

Data Processing and Reconciliation for Chemical Process Operations
Data Processing and Reconciliation for Chemical Process Operations

Author: José A. Romagnoli

Publisher: Elsevier

Published: 1999-10-25

Total Pages: 288

ISBN-13: 0080530273

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Computer techniques have made online measurements available at every sampling period in a chemical process. However, measurement errors are introduced that require suitable techniques for data reconciliation and improvements in accuracy. Reconciliation of process data and reliable monitoring are essential to decisions about possible system modifications (optimization and control procedures), analysis of equipment performance, design of the monitoring system itself, and general management planning. While the reconciliation of the process data has been studied for more than 20 years, there is no single source providing a unified approach to the area with instructions on implementation. Data Processing and Reconciliation for Chemical Process Operations is that source. Competitiveness on the world market as well as increasingly stringent environmental and product safety regulations have increased the need for the chemical industry to introduce such fast and low cost improvements in process operations. - Introduces the first unified approach to this important field - Bridges theory and practice through numerous worked examples and industrial case studies - Provides a highly readable account of all aspects of data classification and reconciliation - Presents the reader with material, problems, and directions for further study

Advanced Data Analysis and Modelling in Chemical Engineering
Advanced Data Analysis and Modelling in Chemical Engineering

Author: Denis Constales

Publisher: Elsevier

Published: 2016-08-23

Total Pages: 416

ISBN-13: 0444594841

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Advanced Data Analysis and Modeling in Chemical Engineering provides the mathematical foundations of different areas of chemical engineering and describes typical applications. The book presents the key areas of chemical engineering, their mathematical foundations, and corresponding modeling techniques. Modern industrial production is based on solid scientific methods, many of which are part of chemical engineering. To produce new substances or materials, engineers must devise special reactors and procedures, while also observing stringent safety requirements and striving to optimize the efficiency jointly in economic and ecological terms. In chemical engineering, mathematical methods are considered to be driving forces of many innovations in material design and process development. - Presents the main mathematical problems and models of chemical engineering and provides the reader with contemporary methods and tools to solve them - Summarizes in a clear and straightforward way, the contemporary trends in the interaction between mathematics and chemical engineering vital to chemical engineers in their daily work - Includes classical analytical methods, computational methods, and methods of symbolic computation - Covers the latest cutting edge computational methods, like symbolic computational methods

Data Science in Chemistry
Data Science in Chemistry

Author: Thorsten Gressling

Publisher: Walter de Gruyter GmbH & Co KG

Published: 2020-11-23

Total Pages: 540

ISBN-13: 3110629453

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The ever-growing wealth of information has led to the emergence of a fourth paradigm of science. This new field of activity – data science – includes computer science, mathematics and a given specialist domain. This book focuses on chemistry, explaining how to use data science for deep insights and take chemical research and engineering to the next level. It covers modern aspects like Big Data, Artificial Intelligence and Quantum computing.

Data Processing Handbook for Complex Biological Data Sources
Data Processing Handbook for Complex Biological Data Sources

Author: Gauri Misra

Publisher: Academic Press

Published: 2019-03-23

Total Pages: 191

ISBN-13: 0128172800

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Data Processing Handbook for Complex Biological Data provides relevant and to the point content for those who need to understand the different types of biological data and the techniques to process and interpret them. The book includes feedback the editor received from students studying at both undergraduate and graduate levels, and from her peers. In order to succeed in data processing for biological data sources, it is necessary to master the type of data and general methods and tools for modern data processing. For instance, many labs follow the path of interdisciplinary studies and get their data validated by several methods. Researchers at those labs may not perform all the techniques themselves, but either in collaboration or through outsourcing, they make use of a range of them, because, in the absence of cross validation using different techniques, the chances for acceptance of an article for publication in high profile journals is weakened. - Explains how to interpret enormous amounts of data generated using several experimental approaches in simple terms, thus relating biology and physics at the atomic level - Presents sample data files and explains the usage of equations and web servers cited in research articles to extract useful information from their own biological data - Discusses, in detail, raw data files, data processing strategies, and the web based sources relevant for data processing

Mathematical Processing of Spectral Data in Analytical Chemistry
Mathematical Processing of Spectral Data in Analytical Chemistry

Author: Joseph Dubrovkin

Publisher: Cambridge Scholars Publishing

Published: 2019-01-22

Total Pages: 379

ISBN-13: 1527526666

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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.

Data Analysis in Biochemistry and Biophysics
Data Analysis in Biochemistry and Biophysics

Author: Magar Mager

Publisher: Elsevier

Published: 2012-12-02

Total Pages: 516

ISBN-13: 0323147380

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Data Analysis in Biochemistry and Biophysics describes the techniques how to derive the most amount of quantitative and statistical information from data gathered in enzyme kinetics, protein-ligand equilibria, optical rotatory dispersion, chemical relaxation methods. This book focuses on the determination and analysis of parameters in different models that are used in biochemistry, biophysics, and molecular biology. The Michaelis-Menten equation can explain the process to obtain the maximum amount of information by determining the parameters of the model. This text also explains the fundamentals present in hypothesis testing, and the equation that represents the statistical aspects of a linear model occurring frequently in this field of testing. This book also analyzes the ultraviolet spectra of nucleic acids, particularly, to establish the composition of melting regions of nucleic acids. The investigator can use the matrix rank analysis to determine the spectra to substantiate systems whose functions are not known. This text also explains flow techniques and relaxation methods associated with rapid reactions to determine transient kinetic parameters. This book is suitable for molecular biologists, biophysicists, physiologists, biochemists, bio- mathematicians, statisticians, computer programmers, and investigators involved in related sciences

A Text Book on Water Chemistry: Sampling, Data Analysis and Interpretation
A Text Book on Water Chemistry: Sampling, Data Analysis and Interpretation

Author: A. G. S. Reddy

Publisher:

Published: 2020-03-09

Total Pages: 546

ISBN-13: 9781536167030

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The aim of the book is to provide domain-specific text/reference material pertaining water chemistry/hydrogeochemistry catering to students of geology, hydrogeology, civil engineers, hydrochemistry and environmental sciences. It will also be very much useful to professionals involved in water supply, treatment, and researchers engaged in water chemistry. The book is intended to provide ample realistic examples on water quality pertaining to varied geological environs, which would help in easy understanding of concepts. Question bank and exercises with keys/answers are provided for each chapter, which would facilitate the readers to assess their understanding and also facilitate in competitive tests. The book covers all the topics related to water chemistry with emphasis on ground water. Interpretation techniques for major ion content of water are deliberated exhaustively. Procedure of preparation of plots, graphs and calculations of various indices both manually and using simple software are discussed in detail.

Processing Metabolomics and Proteomics Data with Open Software
Processing Metabolomics and Proteomics Data with Open Software

Author: Robert Winkler

Publisher: Royal Society of Chemistry

Published: 2020-03-19

Total Pages: 460

ISBN-13: 1788017218

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Metabolomics and proteomics allow deep insights into the chemistry and physiology of biological systems. This book expounds open-source programs, platforms and programming tools for analysing metabolomics and proteomics mass spectrometry data. In contrast to commercial software, open-source software is created by the academic community, which facilitates the direct interaction between users and developers and accelerates the implementation of new concepts and ideas. The first section of the book covers the basics of mass spectrometry, experimental strategies, data operations, the open-source philosophy, metabolomics, proteomics and statistics/ data mining. In the second section, active programmers and users describe available software packages. Included tutorials, datasets and code examples can be used for training and for building custom workflows. Finally, every reader is invited to participate in the open science movement.