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Multivariate Calibration For The Development Of Vibrational Spectroscopic Methods
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Book Synopsis Multivariate Calibration for the Development of Vibrational Spectroscopic Methods by : Ioan Tomuta
Download or read book Multivariate Calibration for the Development of Vibrational Spectroscopic Methods written by Ioan Tomuta and published by . This book was released on 2018 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Vibrational spectroscopy, namely near infrared (NIR) and Raman spectroscopy, is based on the interaction between the electromagnetic radiation and matter. The technique is sensitive to chemical and physical properties and delivers a wide range of information about the analyzed sample, but in order to extract the information, multivariate calibration of the spectral data is required. The main goal of this work will be to present in detail the available multivariate calibration strategy for development of NIR and Raman spectroscopic methods, which was successfully applied in pharmaceutics.
Book Synopsis Multivariate Analysis in Vibrational Spectroscopy by : Andrew T. Weakley
Download or read book Multivariate Analysis in Vibrational Spectroscopy written by Andrew T. Weakley and published by . This book was released on 2014 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt: Multivariate analysis in vibrational spectroscopy involves the application of procedures and protocols from multivariate statistics, signal processing, and experimental design to elucidate physico-chemical phenomena studied using high-dimensional data sets acquired from multichannel instrumentation. These so-called chemometric procedures are applicable to a range of questions relevant to the practice of analytical chemistry and engineering. Formal areas such as exploratory data analysis, multivariate classification, multivariate calibration, and curve resolution are common focus areas of chemometricians. This dissertation concerns the exclusive use of latent variable models to assess analytical quantities and chemical systems via vibrational spectroscopy for the purpose of data exploration and calibration. The principal goal of this dissertation was to develop and/or innovate domains pertinent to multivariate calibrations utilizing principal component analysis (PCA), principal component regression (PCR), and/or partial least-squares (PLS) regression. Specific objectives included: developing two novel baseline correction algorithms (chapter 2 and 3) to optimally preprocess vibrational spectra prior to calibration, applying PCA and PCR to probe the specific hydrogen-bonding behavior of thermoplastic polyurethane (TPU) blends (chapter 4), utilizing a PLS regression to determined the quantity of filter-adsorbed silica from metal/non-metal mines (chapter 5), and finally developing rigorous and comprehensive model selection criteria to choose a best PLS regression among viable alternative offered by the novel application of backward Monte Carlo unimportant variable elimination (BMCUVE). Overall, those chapters exclusively focused on multivariate calibration using vibrational spectra (chapter 4-6) demonstrate that statistical and scientific validity converge under the auspices of a well-designed, chemometric analysis.
Book Synopsis Calibration and Validation of Analytical Methods by : Mark Stauffer
Download or read book Calibration and Validation of Analytical Methods written by Mark Stauffer and published by BoD – Books on Demand. This book was released on 2018-04-25 with total page 176 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book seeks to introduce the reader to current methodologies in analytical calibration and validation. This collection of contributed research articles and reviews addresses current developments in the calibration of analytical methods and techniques and their subsequent validation. Section 1, "Introduction," contains the Introductory Chapter, a broad overview of analytical calibration and validation, and a brief synopsis of the following chapters. Section 2 "Calibration Approaches" presents five chapters covering calibration schemes for some modern analytical methods and techniques. The last chapter in this section provides a segue into Section 3, "Validation Approaches," which contains two chapters on validation procedures and parameters. This book is a valuable source of scientific information for anyone interested in analytical calibration and validation.
Book Synopsis Robust Multivariate Calibration Models in Vibrational Spectroscopic Applications by : Hendrik Swierenga
Download or read book Robust Multivariate Calibration Models in Vibrational Spectroscopic Applications written by Hendrik Swierenga and published by . This book was released on 2000 with total page 162 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Multivariate Calibration by : Harald Martens
Download or read book Multivariate Calibration written by Harald Martens and published by John Wiley & Sons. This book was released on 1992-08-07 with total page 444 pages. Available in PDF, EPUB and Kindle. Book excerpt: Multivariate Calibration Harald Martens, Chemist, Norwegian Food Research Institute, Aas, Norway and Norwegian Computing Center, Oslo, Norway Tormod Næs, Statistician, Norwegian Food Research Institute, Aas, Norway The aim of this inter-disciplinary book is to present an up-to-date view of multivariate calibration of analytical instruments, for use in research, development and routine laboratory and process operation. The book is intended to show practitioners in chemistry and technology how to extract the quantitative and understandable information embedded in non-selective, overwhelming and apparently useless measurements by multivariate data analysis. Multivariate calibration is the process of learning how to combine data from several channels, in order to overcome selectivity problems, gain new insight and allow automatic outlier detection. Multivariate calibration is the basis for the present success of high-speed Near-Infrared (NIR) diffuse spectroscopy of intact samples. But the technique is very general: it has shown similar advantages in, for instance, UV, Vis, and IR spectrophotometry, (transmittance, reflectance and fluorescence), for x-ray diffraction, NMR, MS, thermal analysis, chromatography (GC, HPLC) and for electrophoresis and image analysis (tomography, microscopy), as well as other techniques. The book is written at two levels: the main level is structured as a tutorial on the practical use of multivariate calibration techniques. It is intended for university courses and self-study for chemists and technologists, giving one complete and versatile approach, based mainly on data compression methodology in self-modelling PLS regression, with considerations of experimental design, data pre-processing and model validation. A second, more methodological, level is intended for statisticians and specialists in chemometrics. It compares several alternative calibration methods, validation approaches and ways to optimize the models. The book also outlines some cognitive changes needed in analytical chemistry, and suggests ways to overcome some communication problems between statistics and chemistry and technology.
Book Synopsis Chemometrics in Spectroscopy by : Howard Mark
Download or read book Chemometrics in Spectroscopy written by Howard Mark and published by Academic Press. This book was released on 2018-07-13 with total page 1090 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemometrics in Spectroscopy, Second Edition, provides the reader with the methodology crucial to apply chemometrics to real world data. It 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. In addition, traditional chemometrics books do not cover spectroscopy to the point of understanding the basis for the underlying phenomena. The second edition has been expanded with 50% more content covering 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
Book Synopsis Chemometrics Applied to Vibrational Spectroscopy by :
Download or read book Chemometrics Applied to Vibrational Spectroscopy written by and published by . This book was released on 1996 with total page 13 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemometric multivariate calibration methods are rapidly impacting quantitative infrared spectroscopy in many positive ways. The combination of vibrational spectroscopy and chemometrics has been used by industry for quality control and process monitoring. The growth of these methods has been phenomenal in the past decade. Yet, as with any new technology, there are growing pains. The methods are so powerful at finding correlations in the data, that when used without great care they can readily yield results that are not valid for the analysis of future unknown samples. In this paper, the power of the multivariate calibration methods is discussed while pointing out common pitfalls and some remaining challenges that may slow the implementation of chemometrics in research and industry.
Book Synopsis Introduction to Multivariate Calibration by : Alejandro C. Olivieri
Download or read book Introduction to Multivariate Calibration written by Alejandro C. Olivieri and published by Springer. This book was released on 2018-08-20 with total page 250 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book offers an introductory-level guide to the complex field of multivariate analytical calibration, with particular emphasis on real applications such as near infrared spectroscopy. It presents intuitive descriptions of mathematical and statistical concepts, illustrated with a wealth of figures and diagrams, and consistently highlights physicochemical interpretation rather than mathematical issues. In addition, it describes an easy-to-use and freely available graphical interface, together with a variety of appropriate examples and exercises. Lastly, it discusses recent advances in the field (figures of merit, detection limit, non-linear calibration, method comparison), together with modern literature references.
Book Synopsis Adaptable Multivariate Calibration Models for Spectral Applications by :
Download or read book Adaptable Multivariate Calibration Models for Spectral Applications written by and published by . This book was released on 1999 with total page 22 pages. Available in PDF, EPUB and Kindle. Book excerpt: Multivariate calibration techniques have been used in a wide variety of spectroscopic situations. In many of these situations spectral variation can be partitioned into meaningful classes. For example, suppose that multiple spectra are obtained from each of a number of different objects wherein the level of the analyte of interest varies within each object over time. In such situations the total spectral variation observed across all measurements has two distinct general sources of variation: intra-object and inter-object. One might want to develop a global multivariate calibration model that predicts the analyte of interest accurately both within and across objects, including new objects not involved in developing the calibration model. However, this goal might be hard to realize if the inter-object spectral variation is complex and difficult to model. If the intra-object spectral variation is consistent across objects, an effective alternative approach might be to develop a generic intra-object model that can be adapted to each object separately. This paper contains recommendations for experimental protocols and data analysis in such situations. The approach is illustrated with an example involving the noninvasive measurement of glucose using near-infrared reflectance spectroscopy. Extensions to calibration maintenance and calibration transfer are discussed.
Book Synopsis Multivariate Calibration Methods for Spectroscopy by : Richard John Lawrence
Download or read book Multivariate Calibration Methods for Spectroscopy written by Richard John Lawrence and published by . This book was released on 1991 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Introduction to Multivariate Calibration by : Alejandro C. Olivieri
Download or read book Introduction to Multivariate Calibration written by Alejandro C. Olivieri and published by Springer Nature. This book was released on with total page 309 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Weighted Partial Least Squares Method to Improve Calibration Precision for Spectroscopic Noise-limited Data by :
Download or read book Weighted Partial Least Squares Method to Improve Calibration Precision for Spectroscopic Noise-limited Data written by and published by . This book was released on 1997 with total page 5 pages. Available in PDF, EPUB and Kindle. Book excerpt: Multivariate calibration methods have been applied extensively to the quantitative analysis of Fourier transform infrared (FT-IR) spectral data. Partial least squares (PLS) methods have become the most widely used multivariate method for quantitative spectroscopic analyses. Most often these methods are limited by model error or the accuracy or precision of the reference methods. However, in some cases, the precision of the quantitative analysis is limited by the noise in the spectroscopic signal. In these situations, the precision of the PLS calibrations and predictions can be improved by the incorporation of weighting in the PLS algorithm. If the spectral noise of the system is known (e.g., in the case of detector-noise-limited cases), then appropriate weighting can be incorporated into the multivariate spectral calibrations and predictions. A weighted PLS (WPLS) algorithm was developed to improve the precision of the analysis in the case of spectral-noise-limited data. This new PLS algorithm was then tested with real and simulated data, and the results compared with the unweighted PLS algorithm. Using near-infrared (NIR) calibration precision when the WPLS algorithm was applied. The best WPLS method improved prediction precision for the analysis of one of the minor components by a factor of nearly 9 relative to the unweighted PLS algorithm.
Book Synopsis Vibrational Spectroscopy in Diagnosis and Screening by : Feride Severcan
Download or read book Vibrational Spectroscopy in Diagnosis and Screening written by Feride Severcan and published by IOS Press. This book was released on 2012 with total page 432 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent years there has been a tremendous growth in the use of vibrational spectroscopic methods for diagnosis and screening. These applications range from diagnosis of disease states in humans, such as cancer, to rapid identification and screening of microorganisms. The growth in such types of studies has been possible thanks to advances in instrumentation and associated computational and mathematical tools for data processing and analysis. This volume of Advances in Biomedical Spectroscopy contains chapters from leading experts who discuss the latest advances in the application of Fourier transform infrared (FTIR), Near infrared (NIR), Terahertz and Raman spectroscopy for diagnosis and screening in fields ranging from medicine, dentistry, forensics and aquatic science. Many of the chapters provide information on sample preparation, data acquisition and data interpretation that would be particularly valuable for new users of these techniques including established scientists and graduate students in both academia and industry.
Book Synopsis Innovative Extraction Techniques and Hyphenated Instrument Configuration for Complex Matrices Analysis by : Marcello Locatelli
Download or read book Innovative Extraction Techniques and Hyphenated Instrument Configuration for Complex Matrices Analysis written by Marcello Locatelli and published by MDPI. This book was released on 2019-06-24 with total page 308 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present Special Issue, “Innovative Extraction Techniques and Hyphenated Instrument Configuration for Complex Matrices Analysis”, aims to collect and to disseminate some of the most significant and recent contributions in the interdisciplinary area of innovative extraction procedures from complex matrices followed by validated analytical methods using hyphenated instrument configurations to support the optimization of the whole process and the scale-up possibility
Book Synopsis Automating Vibrational Spectroscopy Data Preprocessing and Multivariate Analysis with MATLAB(R) by : Tanmoy Bhattacharjee
Download or read book Automating Vibrational Spectroscopy Data Preprocessing and Multivariate Analysis with MATLAB(R) written by Tanmoy Bhattacharjee and published by . This book was released on 2019 with total page 93 pages. Available in PDF, EPUB and Kindle. Book excerpt: This Spotlight teaches the commands necessary to analyze spectroscopic data (Raman/FTIR) using MATLAB. It explains how to build an analysis routine step by step and perform pre-processing and multivariate analysis with a single click. The script for support vector machines (SVMs) is also briefly addressed so that readers can build a script tailored to their own laboratory routine.
Book Synopsis Solid State Development and Processing of Pharmaceutical Molecules by : Michael Gruss
Download or read book Solid State Development and Processing of Pharmaceutical Molecules written by Michael Gruss and published by John Wiley & Sons. This book was released on 2021-09-14 with total page 576 pages. Available in PDF, EPUB and Kindle. Book excerpt: Solid State Development and Processing of Pharmaceutical Molecules A guide to the lastest industry principles for optimizing the production of solid state active pharmaceutical ingredients Solid State Development and Processing of Pharmaceutical Molecules is an authoritative guide that covers the entire pharmaceutical value chain. The authors—noted experts on the topic—examine the importance of the solid state form of chemical and biological drugs and review the development, production, quality control, formulation, and stability of medicines. The book explores the most recent trends in the digitization and automation of the pharmaceutical production processes that reflect the need for consistent high quality. It also includes information on relevant regulatory and intellectual property considerations. This resource is aimed at professionals in the pharmaceutical industry and offers an in-depth examination of the commercially relevant issues facing developers, producers and distributors of drug substances. This important book: Provides a guide for the effective development of solid drug forms Compares different characterization methods for solid state APIs Offers a resource for understanding efficient production methods for solid state forms of chemical and biological drugs Includes information on automation, process control, and machine learning as an integral part of the development and production workflows Covers in detail the regulatory and quality control aspects of drug development Written for medicinal chemists, pharmaceutical industry professionals, pharma engineers, solid state chemists, chemical engineers, Solid State Development and Processing of Pharmaceutical Molecules reviews information on the solid state of active pharmaceutical ingredients for their efficient development and production.
Book Synopsis Introduction to Advanced Food Process Engineering by : Jatindra Kumar Sahu
Download or read book Introduction to Advanced Food Process Engineering written by Jatindra Kumar Sahu and published by CRC Press. This book was released on 2014-03-24 with total page 720 pages. Available in PDF, EPUB and Kindle. Book excerpt: Food materials are processed prior to their consumption using different processing technologies that improve their shelf life and maintain their physicochemical, biological, and sensory qualities. Introduction to Advanced Food Process Engineering provides a general reference on various aspects of processing, packaging, storage, and quality control and assessment systems, describing the basic principles and major applications of emerging food processing technologies. The book is divided into three sections, systematically examining processes from different areas of food process engineering. Section I covers a wide range of advanced food processing technologies including osmo-concentration of fruits and vegetables, membrane technology, nonthermal processing, emerging drying technologies, CA and MA storage of fruits and vegetables, nanotechnology in food processing, and computational fluid dynamics modeling in food processing. Section II describes food safety and various non-destructive quality assessment systems using machine vision systems, vibrational spectroscopy, biosensors, and chemosensors. Section III explores waste management, by-product utilization, and energy conservation in food processing industry. With an emphasis on novel food processes, each chapter contains case studies and examples to illustrate state-of-the-art applications of the technologies discussed.
