Download or read book Practical Data Analysis in Chemistry written by Marcel Maeder and published by Elsevier. This book was released on 2007-08-10 with total page 341 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Download or read book Data Science in Chemistry written by Thorsten Gressling and published by Walter de Gruyter GmbH & Co KG. This book was released on 2020-11-23 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Data Analysis for Chemistry written by D. Brynn Hibbert and published by Oxford University Press. This book was released on 2005-10-27 with total page 177 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book R for Data Science written by Hadley Wickham and published by "O'Reilly Media, Inc.". This book was released on 2016-12-12 with total page 521 pages. Available in PDF, EPUB and Kindle. Book excerpt: Learn how to use R to turn raw data into insight, knowledge, and understanding. This book introduces you to R, RStudio, and the tidyverse, a collection of R packages designed to work together to make data science fast, fluent, and fun. Suitable for readers with no previous programming experience, R for Data Science is designed to get you doing data science as quickly as possible. Authors Hadley Wickham and Garrett Grolemund guide you through the steps of importing, wrangling, exploring, and modeling your data and communicating the results. You'll get a complete, big-picture understanding of the data science cycle, along with basic tools you need to manage the details. Each section of the book is paired with exercises to help you practice what you've learned along the way. You'll learn how to: Wrangle—transform your datasets into a form convenient for analysis Program—learn powerful R tools for solving data problems with greater clarity and ease Explore—examine your data, generate hypotheses, and quickly test them Model—provide a low-dimensional summary that captures true "signals" in your dataset Communicate—learn R Markdown for integrating prose, code, and results

Download or read book Computational and Data Driven Chemistry Using Artificial Intelligence written by Takashiro Akitsu and published by Elsevier. This book was released on 2021-10-08 with total page 280 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational and Data-Driven Chemistry Using Artificial Intelligence: Volume 1: Fundamentals, Methods and Applications highlights fundamental knowledge and current developments in the field, giving readers insight into how these tools can be harnessed to enhance their own work. Offering the ability to process large or complex data-sets, compare molecular characteristics and behaviors, and help researchers design or identify new structures, Artificial Intelligence (AI) holds huge potential to revolutionize the future of chemistry. Volume 1 explores the fundamental knowledge and current methods being used to apply AI across a whole host of chemistry applications. Drawing on the knowledge of its expert team of global contributors, the book offers fascinating insight into this rapidly developing field and serves as a great resource for all those interested in exploring the opportunities afforded by the intersection of chemistry and AI in their own work. Part 1 provides foundational information on AI in chemistry, with an introduction to the field and guidance on database usage and statistical analysis to help support newcomers to the field. Part 2 then goes on to discuss approaches currently used to address problems in broad areas such as computational and theoretical chemistry; materials, synthetic and medicinal chemistry; crystallography, analytical chemistry, and spectroscopy. Finally, potential future trends in the field are discussed. - Provides an accessible introduction to the current state and future possibilities for AI in chemistry - Explores how computational chemistry methods and approaches can both enhance and be enhanced by AI - Highlights the interdisciplinary and broad applicability of AI tools across a wide range of chemistry fields

Download or read book Data Analysis for Omic Sciences Methods and Applications written by and published by Elsevier. This book was released on 2018-09-22 with total page 732 pages. Available in PDF, EPUB and Kindle. Book excerpt: Data Analysis for Omic Sciences: Methods and Applications, Volume 82, shows how these types of challenging datasets can be analyzed. Examples of applications in real environmental, clinical and food analysis cases help readers disseminate these approaches. Chapters of note include an Introduction to Data Analysis Relevance in the Omics Era, Omics Experimental Design and Data Acquisition, Microarrays Data, Analysis of High-Throughput RNA Sequencing Data, Analysis of High-Throughput DNA Bisulfite Sequencing Data, Data Quality Assessment in Untargeted LC-MS Metabolomic, Data Normalization and Scaling, Metabolomics Data Preprocessing, and more. - Presents the best reference book for omics data analysis - Provides a review of the latest trends in transcriptomics and metabolomics data analysis tools - Includes examples of applications in research fields, such as environmental, biomedical and food analysis

Download or read book The Atmospheric Chemist s Companion written by Peter Warneck and published by Springer Science & Business Media. This book was released on 2012-02-17 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: This companion provides a collection of frequently needed numerical data as a convenient desk-top or pocket reference for atmospheric scientists as well as a concise source of information for others interested in this matter. The material contained in this book was extracted from the recent and the past scientific literature; it covers essentially all aspects of atmospheric chemistry. The data are presented primarily in the form of annotated tables while any explanatory text is kept to a minimum. In this condensed form of presentation, the volume may serve also as a supplement to many textbooks used in teaching the subject at various universities.

Download or read book Effective Chemistry Communication in Informal Environments written by National Academies of Sciences, Engineering, and Medicine and published by National Academies Press. This book was released on 2016-09-19 with total page 169 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry plays a critical role in daily life, impacting areas such as medicine and health, consumer products, energy production, the ecosystem, and many other areas. Communicating about chemistry in informal environments has the potential to raise public interest and understanding of chemistry around the world. However, the chemistry community lacks a cohesive, evidence-based guide for designing effective communication activities. This report is organized into two sections. Part A: The Evidence Base for Enhanced Communication summarizes evidence from communications, informal learning, and chemistry education on effective practices to communicate with and engage publics outside of the classroom; presents a framework for the design of chemistry communication activities; and identifies key areas for future research. Part B: Communicating Chemistry: A Framework for Sharing Science is a practical guide intended for any chemists to use in the design, implementation, and evaluation of their public communication efforts.

Download or read book Problems and Problem Solving in Chemistry Education written by Georgios Tsaparlis and published by Royal Society of Chemistry. This book was released on 2021-05-17 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: Problem solving is central to the teaching and learning of chemistry at secondary, tertiary and post-tertiary levels of education, opening to students and professional chemists alike a whole new world for analysing data, looking for patterns and making deductions. As an important higher-order thinking skill, problem solving also constitutes a major research field in science education. Relevant education research is an ongoing process, with recent developments occurring not only in the area of quantitative/computational problems, but also in qualitative problem solving. The following situations are considered, some general, others with a focus on specific areas of chemistry: quantitative problems, qualitative reasoning, metacognition and resource activation, deconstructing the problem-solving process, an overview of the working memory hypothesis, reasoning with the electron-pushing formalism, scaffolding organic synthesis skills, spectroscopy for structural characterization in organic chemistry, enzyme kinetics, problem solving in the academic chemistry laboratory, chemistry problem-solving in context, team-based/active learning, technology for molecular representations, IR spectra simulation, and computational quantum chemistry tools. The book concludes with methodological and epistemological issues in problem solving research and other perspectives in problem solving in chemistry. With a foreword by George Bodner.

Download or read book Tables of Spectral Data for Structure Determination of Organic Compounds written by Ernö Pretsch and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 325 pages. Available in PDF, EPUB and Kindle. Book excerpt: Although numerical data are, in principle, universal, the compilations presented in this book are extensively annotated and interleaved with text. This translation of the second German edition has been prepared to facilitate the use of this work, with all its valuable detail, by the large community of English-speaking scientists. Translation has also provided an opportunity to correct and revise the text, and to update the nomenclature. Fortunately, spectroscopic data and their relationship with structure do not change much with time so one can predict that this book will, for a long period of time, continue to be very useful to organic chemists involved in the identification of organic compounds or the elucidation of their structure. Klaus Biemann Cambridge, MA, April 1983 Preface to the First German Edition Making use of the information provided by various spectroscopic tech niques has become a matter of routine for the analytically oriented organic chemist. Those who have graduated recently received extensive training in these techniques as part of the curriculum while their older colleagues learned to use these methods by necessity. One can, therefore, assume that chemists are well versed in the proper choice of the methods suitable for the solution of a particular problem and to translate the experimental data into structural information.

Download or read book The Chemist s Companion written by Arnold J. Gordon and published by John Wiley & Sons. This book was released on 1973-01-19 with total page 566 pages. Available in PDF, EPUB and Kindle. Book excerpt: Here in one source is a wide variety of practical, everydayinformation often required by chemists but seldom found together,if at all, in the standard handbooks, data collections, manuals,and other usual sources. Discussing physical, chemical, andmechanical properties of substances and systems, the authors answersuch questions as: * How do I test for and destroy peroxides in different solventsand what is the best way to purify such solvents? * What are the structure, physical properties, and recentreferences to the use of common-name solvents and solvent aids suchas the "Skellysolves," "Cellosolves," "Crownanes," and"Glymes"? * What is the utility of a particular molecular sieve, orpermeation gel, or epoxy cement, or liquid crystal, and where do Ibuy them and find references to their application? The book is divided into nine chapters and covers properties ofatoms and molecules, spectroscopy, photochemistry, chromatography,kinetics and thermodynamics, various experimental techniques, andmathematical and numerical information, including the definitions,values, and usage rules of the newly adopted International Systemof Units (SI Units). A section on statistical treatment of datawhich provides an actual least-squares computer program is alsoincluded. In the spectroscopy chapter, very extensive andup-to-date collections of spectral correlation data are presentedfor ir, uv-vis, optical rotation, nmr, and mass spectra, along withdata on esr and nqr spectroscopy. Also included is a variety ofhard-to-classify but frequently sought information, such as namesand addresses of microanalysis companies and chemistry publishers,descriptions and commercial sources of atomic and molecular models,and safety data for hazardous chemicals. More than 500 keyreferences are also included, most of which are recent. There areimportant hints and definitions associated with the art as well asthe state of the art for the appropriate subjects. Also foundthroughout the book are about 250 suppliers and directions forobtaining special booklets or other material. Containing a wealth of useful information, The Chemist'sCompanion will be an indispensable guide for students andprofessional chemists in nearly all the chemical disciplines. Inaddition, it will provide for the teacher and student an unusualadjunct for use in a broad cross-section of chemistry courses.

Download or read book Advanced Data Analysis and Modelling in Chemical Engineering written by Denis Constales and published by Elsevier. This book was released on 2016-08-23 with total page 416 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Download or read book Big Data in Predictive Toxicology written by Daniel Neagu and published by Royal Society of Chemistry. This book was released on 2019-12-04 with total page 303 pages. Available in PDF, EPUB and Kindle. Book excerpt: The rate at which toxicological data is generated is continually becoming more rapid and the volume of data generated is growing dramatically. This is due in part to advances in software solutions and cheminformatics approaches which increase the availability of open data from chemical, biological and toxicological and high throughput screening resources. However, the amplified pace and capacity of data generation achieved by these novel techniques presents challenges for organising and analysing data output. Big Data in Predictive Toxicology discusses these challenges as well as the opportunities of new techniques encountered in data science. It addresses the nature of toxicological big data, their storage, analysis and interpretation. It also details how these data can be applied in toxicity prediction, modelling and risk assessment. This title is of particular relevance to researchers and postgraduates working and studying in the fields of computational methods, applied and physical chemistry, cheminformatics, biological sciences, predictive toxicology and safety and hazard assessment.

Download or read book Machine Learning in Chemistry written by Edward O. Pyzer-Knapp and published by . This book was released on 2020-10-22 with total page 140 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomic-scale representation and statistical learning of tensorial properties -- Prediction of Mohs hardness with machine learning methods using compositional features -- High-dimensional neural network potentials for atomistic simulations -- Data-driven learning systems for chemical reaction prediction: an analysis of recent approaches -- Using machine learning to inform decisions in drug discovery : an industry perspective -- Cognitive materials discovery and onset of the 5th discovery paradigm.

Download or read book The Era of Artificial Intelligence Machine Learning and Data Science in the Pharmaceutical Industry written by Stephanie K. Ashenden and published by Academic Press. This book was released on 2021-04-23 with total page 266 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Era of Artificial Intelligence, Machine Learning and Data Science in the Pharmaceutical Industry examines the drug discovery process, assessing how new technologies have improved effectiveness. Artificial intelligence and machine learning are considered the future for a wide range of disciplines and industries, including the pharmaceutical industry. In an environment where producing a single approved drug costs millions and takes many years of rigorous testing prior to its approval, reducing costs and time is of high interest. This book follows the journey that a drug company takes when producing a therapeutic, from the very beginning to ultimately benefitting a patient's life. This comprehensive resource will be useful to those working in the pharmaceutical industry, but will also be of interest to anyone doing research in chemical biology, computational chemistry, medicinal chemistry and bioinformatics. - Demonstrates how the prediction of toxic effects is performed, how to reduce costs in testing compounds, and its use in animal research - Written by the industrial teams who are conducting the work, showcasing how the technology has improved and where it should be further improved - Targets materials for a better understanding of techniques from different disciplines, thus creating a complete guide

Download or read book Big Data written by Timandra Harkness and published by Bloomsbury Publishing. This book was released on 2016-06-02 with total page 321 pages. Available in PDF, EPUB and Kindle. Book excerpt: What is Big Data, and why should you care? Big data knows where you've been and who your friends are. It knows what you like and what makes you angry. It can predict what you'll buy, where you'll be the victim of crime and when you'll have a heart attack. Big data knows you better than you know yourself, or so it claims. But how well do you know big data? You've probably seen the phrase in newspaper headlines, at work in a marketing meeting, or on a fitness-tracking gadget. But can you understand it without being a Silicon Valley nerd who writes computer programs for fun? Yes. Yes, you can. Timandra Harkness writes comedy, not computer code. The only programmes she makes are on the radio. If you can read a newspaper you can read this book. Starting with the basics – what IS data? And what makes it big? – Timandra takes you on a whirlwind tour of how people are using big data today: from science to smart cities, business to politics, self-quantification to the Internet of Things. Finally, she asks the big questions about where it's taking us; is it too big for its boots, or does it think too small? Are you a data point or a human being? Will this book be full of rhetorical questions? No. It also contains puns, asides, unlikely stories and engaging people, inspiring feats and thought-provoking dilemmas. Leaving you armed and ready to decide what you think about one of the decade's big ideas: big data.

Download or read book International Critical Tables of Numerical Data Physics Chemistry and Technology written by National Research Council (U.S.) and published by . This book was released on 1928 with total page 514 pages. Available in PDF, EPUB and Kindle. Book excerpt: