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.
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
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.
Annotation. Definitions, Questions, and Useful Functions: Where to Find Things and What To Do1. Introduction2. Describing Data3. Hypothesis Testing4. Analysis of Variance5. Calibration.
This book, Correlation Analysis in Chemistry: Recent Advances, is a sequel to our Advances in Linear Free Energy Relationships. t The change in the title is designed to reflect more accurately the nature of the field and the contents of the volume. The term LFER is still widely used, but it is often applied rather loosely to correlation equations that are not LFER in the restricted sense of a relationship involving logarithms of rate or equili brium constants on each side of the equation. The term "correlation analysis" seems to us more appropriate for the whole subject. The use of this term has compelled us also to introduce "chemistry" into the title; we have preferred not to prefix this with "organic" on the grounds that several areas of interest are not "organic chemistry" as usually understood, al though, of course, traditional applications of the basic relationships asso ciated with the names of Hammett and of Taft continue to be of interest. In the first volume we sought through our authors to provide a series of general articles covering the various aspects of the field as they seemed to us. Since the book was the first international research monograph in its field, each chapter, while giving prominence to recent developments, did not neglect earlier work, so that each article presented a comprehensive account of its own area.
This new edition of a successful, bestselling book continues toprovide you with practical information on the use of statisticalmethods for solving real-world problems in complex industrialenvironments. Complete with examples from the chemical andpharmaceutical laboratory and manufacturing areas, this thoroughlyupdated book clearly demonstrates how to obtain reliable results bychoosing the most appropriate experimental design and dataevaluation methods. Unlike other books on the subject, Statistical Methods inAnalytical Chemistry, Second Edition presents and solves problemsin the context of a comprehensive decision-making process under GMPrules: Would you recommend the destruction of a $100,000 batch ofproduct if one of four repeat determinations barely fails thespecification limit? How would you prevent this from happening inthe first place? Are you sure the calculator you are using istelling the truth? To help you control these situations, the newedition: * Covers univariate, bivariate, and multivariate data * Features case studies from the pharmaceutical and chemicalindustries demonstrating typical problems analysts encounter andthe techniques used to solve them * Offers information on ancillary techniques, including a shortintroduction to optimization, exploratory data analysis, smoothingand computer simulation, and recapitulation of errorpropagation * Boasts numerous Excel files and compiled Visual Basic programs-nostatistical table lookups required! * Uses Monte Carlo simulation to illustrate the variabilityinherent in statistically indistinguishable data sets Statistical Methods in Analytical Chemistry, Second Edition is anexcellent, one-of-a-kind resource for laboratory scientists andengineers and project managers who need to assess data reliability;QC staff, regulators, and customers who want to frame realisticrequirements and specifications; as well as educators looking forreal-life experiments and advanced students in chemistry andpharmaceutical science. From the reviews of Statistical Methods in Analytical Chemistry,First Edition: "This book is extremely valuable. The authors supply many veryuseful programs along with their source code. Thus, the user cancheck the authenticity of the result and gain a greaterunderstanding of the algorithm from the code. It should be on thebookshelf of every analytical chemist."-Applied Spectroscopy "The authors have compiled an interesting collection of data toillustrate the application of statistical methods . . . includingcalibrating, setting detection limits, analyzing ANOVA data,analyzing stability data, and determining the influence of errorpropagation."-Clinical Chemistry "The examples are taken from a chemical/pharmaceutical environment,but serve as convenient vehicles for the discussion of when to usewhich test, and how to make sense out of the results. Whilepractical use of statistics is the major concern, it is put intoperspective, and the reader is urged to use plausibilitychecks."-Journal of Chemical Education "The discussion of univariate statistical tests is one of the morethorough I have seen in this type of book . . . The treatment oflinear regression is also thorough, and a complete set of equationsfor uncertainty in the results is presented . . . The bibliographyis extensive and will serve as a valuable resource for thoseseeking more information on virtually any topic covered in thebook."-Journal of American Chemical Society "This book treats the application of statistics to analyticalchemistry in a very practical manner. [It] integrates PC computingpower, testing programs, and analytical know-how in the context ofgood manufacturing practice/good laboratory practice (GMP/GLP) . ..The book is of value in many fields of analytical chemistry andshould be available in all relevant libraries."-Chemometrics andIntelligent Laboratory Systems
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
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.
Pattern recognition and other chemometrical techniques are important tools in interpreting environmental data. This volume presents authoritatively state-of-the-art applications of measuring and handling environmental data. The chapters are written by leading experts.
Comprehensive Medicinal Chemistry III provides a contemporary and forward-looking critical analysis and summary of recent developments, emerging trends, and recently identified new areas where medicinal chemistry is having an impact. The discipline of medicinal chemistry continues to evolve as it adapts to new opportunities and strives to solve new challenges. These include drug targeting, biomolecular therapeutics, development of chemical biology tools, data collection and analysis, in silico models as predictors for biological properties, identification and validation of new targets, approaches to quantify target engagement, new methods for synthesis of drug candidates such as green chemistry, development of novel scaffolds for drug discovery, and the role of regulatory agencies in drug discovery. Reviews the strategies, technologies, principles, and applications of modern medicinal chemistry Provides a global and current perspective of today's drug discovery process and discusses the major therapeutic classes and targets Includes a unique collection of case studies and personal assays reviewing the discovery and development of key drugs
This Special Issue is aimed at highlighting the potentialities of membrane and membrane reactor operations in various sectors of chemical engineering, based on application of the process intensification strategy. In all of the contributions, the principles of process intensification were pursued during the adoption of membrane technology, demonstrating how it may lead to the development of redesigned processes that are more compact and efficient while also being more environmental friendly, energy saving, and amenable to integration with other green processes. This Special Issue comprises a number of experimental and theoretical studies dealing with the application of membrane and membrane reactor technology in various scientific fields of chemical engineering, such as membrane distillation for wastewater treatment, hydrogen production from reforming reactions via inorganic membrane and membrane photoassisted reactors, membrane desalination, gas/liquid phase membrane separation of CO2, and membrane filtration for the recovery of antioxidants from agricultural byproducts, contributing to valorization of the potentialities of membrane operations.
