Chemometrics Advances In Applications And Research
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| Author | : Larry D. Crenshaw |
| Publisher | : |
| Total Pages | : 0 |
| Release | : 2022-10-10 |
| Genre | : |
| ISBN | : |
Chemometrics is a discipline of chemistry that finds correlation between specific data using mathematical and statistical methods. During any thorough research, the scientists are handling vast amounts of data related to the samples which are being researched. In this type of research, finding the correlation (similarities or differences) between analyzed samples and data is of great importance. In the first chapter, commonly used chemometrics for spectral modeling transfer is examined. The second chapter provides an analytical tool to detect fraud when olive oil is illegally blended with VOs or a 'legal' blend is falsely labelled with respect to the botanical nature of the oils mixed and/or the percentage of each oil in the declared mixture. H-NMR spectral data of olive and virgin olive oils and their mixtures with the VOs most commonly used to make blends was analysed by pattern recognition techniques to develop multivariate classification and regression models, which were organised in a decision tree to afford a stepwise strategy for the aimed purposes. The next chapter focuses on a metabolomics approach based on H-NMR fingerprinting and multivariate data analysis for virgin olive oil stability assessments. In the fourth chapter, the authors review unsupervised methods using both principal component analysis (PCA) and hierarchical cluster analysis (HCA). Using these methods, they were able to spot the correlation between the samples and underlying data structures without the potential bias of scientists about the previous knowledge of data samples.
| Author | : Fabiano André Narciso Fernandes |
| Publisher | : Elsevier |
| Total Pages | : 565 |
| Release | : 2024-06-28 |
| Genre | : Science |
| ISBN | : 0443215030 |
Chemometrics: Data Treatment and Applications demonstrates the best practices for treating real-world analytical instrument data and how to apply chemometrics to this data. Rather than focusing on the mathematical theory involved in chemometrics, this book is meant for the industrial chemist, and academics and advanced students that want to use chemometrics in practice. Case studies on several applications are presented. Unlike existing literature, this book focuses on best practices, practical realities, and challenges when treating data, rather than on the mathematical theory. It also provides basic information on chemometrics, several chapters on how to treat, and the best practices used to treat, data from different analytical instruments, as well as case studies and uses of chemometrics in different fields. The book is written primarily for analytic chemists as practitioners in analytical laboratories and other industries. It will also be useful to academics and graduate, masters and postdoc students chiefly working in analytical chemistry who want to improve the practical aspects of their research activities. Presents topical and important chapters for the most-used analytical instruments Focuses on practical issues in the implementation of chemometrics Examines advances in the application of chemometrics in several fields Includes frank perspectives on what works well for the data of a certain analytical instrument given the multiple choices of mathematical models and protocols that can be applied Covered protocols are heavily illustrated with case studies showing their potential use and the advances in chemometrics
| Author | : Aderval S. Luna |
| Publisher | : Nova Science Publishers |
| Total Pages | : 0 |
| Release | : 2017 |
| Genre | : Analytical chemistry |
| ISBN | : 9781536105186 |
This book offers an accessible introduction to application-oriented multivariate methods of data analysis and procedures that are highly beneficial to solving a variety of problems by using analytical chemistry and statistics. It presents a diverse selection of topics that include experimental designs applied for the optimisation of liquid chromatographic and capillary electrophoresis, variable selection in chemical data, calibration of the first order: data, algorithms, and analytical applications, characterisation of polyphenols from natural products using separation techniques coupled with chemometrics, detection of malignant tumors using FT-IR spectroscopy combined with chemometrics, guidelines in synthesis of new anticancer compounds, direct analysis of solid samples by spectroscopy and chromatographic techniques, application of data fusion in different levels with examples, and analysis of pharmaceutical and food products by various analytical techniques. This book helps thereader embrace the growing role of chemometrics in some of the latest research trends, such as characterisation of polyphenolic compounds in natural, pharmaceutical, and food products in analytical problems, such as classification and quantification using the multivariate calibration of the second order. This book also identifies several areas for future development and applications. The chapters are written by leading experts. Chemometrics: Methods, Applications, and New Research offers a reliable source of useful information in a style that is accessible to all levels of students, professionals, and researchers involved in analysing scientific data.
| Author | : Alexey L. Pomerantsev |
| Publisher | : Nova Publishers |
| Total Pages | : 342 |
| Release | : 2005 |
| Genre | : Science |
| ISBN | : 9781594542572 |
Chemometrics is the chemical discipline that uses mathematical, statistical and other methods employing formal logic: to design or select optimal measurement procedures and experiments, and -- to provide maximum relevant chemical information by analysing chemical data. Being conceived as a branch of analytical chemistry, chemometrics now is a general approach. It extracts relevant information out of measured data, regardless of their origin: chemical, physical, biological, etc. Chemometrics has been applied in different areas, and most successfully in multivariate calibration, pattern recognition, classification and discriminant analysis, multivariate modelling, and monitoring of processes. The main chemometric principle is a concept of hidden data structures that can be found using methods of multivariate data analysis. These are the well-known statistic tools such as partial least squares (PLS), soft independent modelling of class analogy (SIMCA), principal-component regression (PCR), wavelet analysis, and many others. Current activities of chemometricians fall into two main categories: (1) development of new methods for manipulating multivariate data and (2) new applications of the known chemometric techniques in different areas such as environment control, food industry, agriculture, medicine, and engineering.
| Author | : Howard Mark |
| Publisher | : Academic Press |
| Total Pages | : 1094 |
| Release | : 2021-09-30 |
| Genre | : Science |
| ISBN | : 0323911706 |
Chemometrics in Spectroscopy, Revised Second Edition provides the reader with the methodology crucial to apply chemometrics to real world data. The book allows scientists using spectroscopic instruments to find explanations and solutions to their problems when they are confronted with unexpected and unexplained results. Unlike other books on these topics, it explains the root causes of the phenomena that lead to these results. While books on NIR spectroscopy sometimes cover basic chemometrics, they do not mention many of the advanced topics this book discusses. This revised second edition has been expanded with 50% more content on advances in the field that have occurred in the last 10 years, including calibration transfer, units of measure in spectroscopy, principal components, clinical data reporting, classical least squares, regression models, spectral transfer, and more. Written in the column format of the authors’ online magazine Presents topical and important chapters for those involved in analysis work, both research and routine Focuses on practical issues in the implementation of chemometrics for NIR Spectroscopy Includes a companion website with 350 additional color figures that illustrate CLS concepts
| Author | : Kurt Varmuza |
| Publisher | : IntechOpen |
| Total Pages | : 340 |
| Release | : 2012-03-23 |
| Genre | : Science |
| ISBN | : 9789535104384 |
In the book "Chemometrics in practical applications", various practical applications of chemometric methods in chemistry, biochemistry and chemical technology are presented, and selected chemometric methods are described in tutorial style. The book contains 14 independent chapters and is devoted to filling the gap between textbooks on multivariate data analysis and research journals on chemometrics and chemoinformatics.
| Author | : Andrew G. Mercader |
| Publisher | : CRC Press |
| Total Pages | : 446 |
| Release | : 2016-03-30 |
| Genre | : Science |
| ISBN | : 1498722598 |
This important new book provides innovative material, including peer-reviewed chapters and survey articles on new applied research and development, in the scientifically important field of QSAR in medicinal chemistry. QSAR is a growing field because available computing power is continuously increasing, QSAR's potential is enormous, limited only by
| Author | : Mohammadreza Khanmohammadi |
| Publisher | : Nova Science Publishers |
| Total Pages | : 0 |
| Release | : 2014-12 |
| Genre | : Chemometrics |
| ISBN | : 9781634631174 |
Known as a scientific domain in which the scientist would try to extract information from chemical systems by data-driven means, Chemometrics is a fast spreading field, being applied to solve both descriptive and predictive problems in experimental life sciences, especially in chemistry. It is defined as a highly interfacial discipline, which employs multivariate statistics, applied mathematics, and computer science via using methods frequently employed in core data-analytic, in order to address problems in chemistry, biochemistry, medicine, biology and chemical engineering. Initiated by analysts, now the discipline is widened by other chemistry discipline researches and even those from medical and biological areas. Chemometric techniques are particularly heavily used in analytical chemistry and metabolomics, and the theoretical development of chemometric methods of analysis also continues to advance the state of the art in analytical instrumentation and methodology improvements. It is an application driven discipline, and thus while the standard chemometric methodologies are very widely used industrially, academic groups are dedicated to the continued development of chemometric theory, method and application development.
| Author | : Age K. Smilde |
| Publisher | : John Wiley & Sons |
| Total Pages | : 400 |
| Release | : 2004-10-15 |
| Genre | : Science |
| ISBN | : 9780471986911 |
Die Mehrwegeanalyse ist eine moderne Methode der Datenanalyse, die sich in chemischen und industriellen Labors zunehmender Beliebtheit erfreut. Während etliche Werke auf dem Markt sind, die sich mit den mathematischen Grundlagen des Verfahrens beschäftigen, fehlte bisher eine speziell für den Chemiker geeignete praxisbezogene Einführung. "Multi-Way Analysis in Chemistry" schließt diese Lücke und bietet eine ideale Mischung aus theoretischen Hintergrundinformationen und chemischen Anwendungen.
| Author | : Kurt Varmuza |
| Publisher | : BoD – Books on Demand |
| Total Pages | : 342 |
| Release | : 2012-03-23 |
| Genre | : Science |
| ISBN | : 9535104381 |
In the book "Chemometrics in practical applications", various practical applications of chemometric methods in chemistry, biochemistry and chemical technology are presented, and selected chemometric methods are described in tutorial style. The book contains 14 independent chapters and is devoted to filling the gap between textbooks on multivariate data analysis and research journals on chemometrics and chemoinformatics.
