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Author: Thorsten Gressling
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110629453
Category : Technology & Engineering
Languages : en
Pages : 540
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Book Description
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.
Author: Thorsten Gressling
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110629453
Category : Technology & Engineering
Languages : en
Pages : 540
Get Book Here
Book Description
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.
Author: Thorsten Gressling
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110630532
Category : Technology & Engineering
Languages : en
Pages : 442
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Book Description
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.
Author: Thorsten Gressling
Publisher:
ISBN: 9783110629392
Category :
Languages : en
Pages : 350
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Book Description
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.
Author: Marcel Maeder
Publisher: Elsevier
ISBN: 0080548830
Category : Mathematics
Languages : en
Pages : 341
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Book Description
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
Author: Takashiro Akitsu
Publisher: Elsevier
ISBN: 0128232722
Category : Science
Languages : en
Pages : 280
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Book Description
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
Author: Jon Paul Janet
Publisher: American Chemical Society
ISBN: 0841299005
Category : Science
Languages : en
Pages : 189
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Book Description
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
Author: D. Brynn Hibbert
Publisher: Oxford University Press
ISBN: 0190289937
Category : Science
Languages : en
Pages : 177
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Book Description
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.
Author: Denis Constales
Publisher: Elsevier
ISBN: 0444594841
Category : Technology & Engineering
Languages : en
Pages : 416
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Book Description
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
Author:
Publisher: Elsevier
ISBN: 0444640452
Category : Science
Languages : en
Pages : 732
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Book Description
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
Author: Jennifer Dunn
Publisher: Elsevier
ISBN: 0128179775
Category : Science
Languages : en
Pages : 312
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Book Description
Data Science Applied to Sustainability Analysis focuses on the methodological considerations associated with applying this tool in analysis techniques such as lifecycle assessment and materials flow analysis. As sustainability analysts need examples of applications of big data techniques that are defensible and practical in sustainability analyses and that yield actionable results that can inform policy development, corporate supply chain management strategy, or non-governmental organization positions, this book helps answer underlying questions. In addition, it addresses the need of data science experts looking for routes to apply their skills and knowledge to domain areas. - Presents data sources that are available for application in sustainability analyses, such as market information, environmental monitoring data, social media data and satellite imagery - Includes considerations sustainability analysts must evaluate when applying big data - Features case studies illustrating the application of data science in sustainability analyses
