Data Science In Chemistry
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Data Science In Chemistry
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Author : Thorsten Gressling
language : en
Publisher:
Release Date : 2020-10-06
Data Science In Chemistry written by Thorsten Gressling and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-10-06 with categories.
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 Analysis For Chemistry
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Author : D. Brynn Hibbert
language : en
Publisher: OUP USA
Release Date : 2006
Data Analysis For Chemistry written by D. Brynn Hibbert and has been published by OUP USA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006 with Mathematics categories.
Annotation. Definitions, Questions, and Useful Functions: Where to Find Things and What To Do1. Introduction2. Describing Data3. Hypothesis Testing4. Analysis of Variance5. Calibration.
Data Science In Chemistry
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Author : Thorsten Gressling
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2020-11-23
Data Science In Chemistry written by Thorsten Gressling and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-23 with Technology & Engineering categories.
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.
Practical Data Analysis In Chemistry
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Author : Marcel Maeder
language : en
Publisher: Elsevier
Release Date : 2007-08-10
Practical Data Analysis In Chemistry written by Marcel Maeder and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-08-10 with Mathematics categories.
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
Machine Learning And Data Driven Research In Chemistry
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Author : Hachmann
language : en
Publisher: Wiley-Blackwell
Release Date : 2017-12-08
Machine Learning And Data Driven Research In Chemistry written by Hachmann and has been published by Wiley-Blackwell this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-12-08 with categories.
Computational And Data Driven Chemistry Using Artificial Intelligence
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Author : Takashiro Akitsu
language : en
Publisher: Elsevier
Release Date : 2021-10-08
Computational And Data Driven Chemistry Using Artificial Intelligence written by Takashiro Akitsu and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-10-08 with Science categories.
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
Data Analysis For Chemistry
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Author : D. Brynn Hibbert
language : en
Publisher:
Release Date : 2005
Data Analysis For Chemistry written by D. Brynn Hibbert and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with Analysis of variance categories.
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 giving unambiguous ways of doing things.
Advanced Data Analysis And Modelling In Chemical Engineering
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Author : Denis Constales
language : en
Publisher: Elsevier
Release Date : 2016-08-23
Advanced Data Analysis And Modelling In Chemical Engineering written by Denis Constales and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-08-23 with Technology & Engineering categories.
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
How To Use Excel In Analytical Chemistry
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Author : Robert de Levie
language : en
Publisher: Cambridge University Press
Release Date : 2001-02-05
How To Use Excel In Analytical Chemistry written by Robert de Levie and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001-02-05 with Computers categories.
Because of their intuitive layout, extensive mathematical capabilities, and convenient graphics, spreadsheets provide an easy, straightforward route to scientific computing. This textbook for undergraduate and entry-level graduate chemistry and chemical engineering students uses Excel, the most powerful available spreadsheet, to explore and solve problems in general and chemical data analysis. This is the only up-to-date text on the use of spreadsheets in chemistry. The book discusses topics including statistics, chemical equilibria, pH calculations, titrations, and instrumental methods such as chromatography, spectrometry, and electroanalysis. It contains many examples of data analysis, and uses spreadsheets for numerical simulations, and testing analytical procedures. It also treats modern data analysis methods such as linear and non-linear least squares in great detail, as well as methods based on Fourier transformation. The book shows how matrix methods can be powerful tools in data analysis, and how easily these are implemented on a spreadsheet and describes in detail how to simulate chemical kinetics on a spreadsheet. It also introduces the reader to the use of VBA, the macro language of Microsoft Office, which lets the user import higher-level computer programs into the spreadsheet.
Machine Learning In Chemistry
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Author : Jon Paul Janet
language : en
Publisher: American Chemical Society
Release Date : 2020-05-28
Machine Learning In Chemistry written by Jon Paul Janet and has been published by American Chemical Society this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-05-28 with Science categories.
Recent advances in machine learning or artificial intelligence for vision and natural language processing that have enabled the development of new technologies such as personal assistants or self-driving cars have brought machine learning and artificial intelligence to the forefront of popular culture. The accumulation of these algorithmic advances along with the increasing availability of large data sets and readily available high performance computing has played an important role in bringing machine learning applications to such a wide range of disciplines. Given the emphasis in the chemical sciences on the relationship between structure and function, whether in biochemistry or in materials chemistry, adoption of machine learning by chemistsderivations where they are important