STATISTICS AND CHEMOMETRICS FOR ANALYTICAL CHEMISTRY PDF
ii Section K – Lipid metabolism The INSTANT NOTES series Series editor B.D. Hames School Instant Notes: Analytical Principles and Practice of. Views 2MB Size Report. DOWNLOAD PDF Statistics and Chemometrics for Analytical Chemistry Sixth edition Miller & Miller Statistics and Chemometrics for . - Seventh edition / James N. Miller, Jane C. Miller, Robert D. Miller. [Matching item] Statistics and chemometrics for analytical chemistry [electronic resource] / James N. Miller, Jane C. Miller. [Matching item] Statistics and chemometrics for analytical chemistry / James N.
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Significant revision of the Quality of analytical measurements chapter to incorporate more detailed coverage of the estimation of measurement uncertainty and the validation of analytical methods. Updated coverage of a range of topics including robust statistics, Bayesian methods, and testing for normality of distribution, plus expanded material on regression and calibration methods. Additional experimental design methods, including the increasingly popular optimal designs.
Worked examples have been updated throughout to ensure compatibility with the latest versions of Excel and Minitab. Exercises are available at the end of each chapter to allow student to check understanding and prepare for exams.
Answers are provided at the back of the book for handy reference. This book is aimed at undergraduate and graduate courses in Analytical Chemistry and related topics. It will also be a valuable resource for researchers and chemists working in analytical chemistry. Dr Jane Miller is an experienced author and teacher of mathematics and physics at higher education and 6th form levels.
Robert Miller has over 20 years experience as an analytical chemist in the water and pharmaceutical industries. Passar bra ihop. A Small Fiction James Miller. Lives of the Eminent Philosophers James Miller. Can Democracy Work James Miller. China's Green Religion James Miller.
Bloggat om Statistics and Chemometrics for Analytica Therefore, this review has been divided into three sections with each section corresponding to an application area that has been judged to be exciting or hot. The criteria used to select these application areas are based in part on the number of literature citations uncovered during the search and in part on the perceived impact that developments in these areas will have on chemometrics and analytical chemistry.
The three application areas highlighted in this review are image analysis, sensors, and microarrays.
Two of the three areas were highlighted in the previous review. Image analysis attempts to exploit the power gained by interfacing human perception with cameras and imaging system. It is the interface between data and the human operator.
Insight into chemical and physical phenomena can be garnered where the current superior pattern recognition of humans over computers provides us with a strong argument to develop chemometric tools for imaging.
These include tools for interpretation, creation, or extraction of virtual images from real data, data compression and display, image enhancement, and three-dimensional views into structures and mixtures.
Chemometrics has an even greater potential to improve sensor performance than miniaturization of hardware. Fast computations combined with multivariate sensor data can provide the user with continuous feedback control information for both the sensor and process diagnostics.
The sensor can literally become a selfdiagnosing entity, flagging unusual data that arise from a variety of sources including sensor malfunction, process disruption, unusual events, or sampling issues. Microarrays have allowed the expression level of thousands of genes or proteins to be measured simultaneously.
Data sets generated by these arrays consist of a small number of observations e. The observations in these data sets often have other attributes associated with them such as a class label denoting the pathology of the subject.
Finding genes or proteins that are correlated to these attributes is often a difficult task since most of the variables do not contain information about the pathology and as such can mask the identity of the relevant features. The development of better algorithms to analyze and to visualize expression data and to integrate it with other information is crucial to making expression data more amenable to interpretation.
We would like to be able to analyze the large arrays of data from a microarray experiment at an intermediate level using pattern recognition techniques for interpretation.
At the very least, such an analysis could identify those genes worthy of further study among the thousands of genes already known. Other potential focal topics that will not be treated in great detail in this review but are worthy of mention include estimation of kinetic rate constants, protein folding, DNA hybridization, and metabonomics.
Brereton A23 discusses the relative merits of a Analytical Chemistry, Vol. Smilde A24 investigated constrained least squares as one approach to improve the accuracy of the estimation and concluded that using constraints does not necessarily result in an improvement in the accuracy of the rate constant estimate.
Rutan A25 was able to successfully resolve the reactant, product, and intermediate spectra and determine the rate constant for the degradation of an herbicide using NMR and alternating least squares. Olivieri A26 used both alternating least squares and parallel factor analysis to determine second-order rate constants for two pesticides: carbaryl and chlorypyrifos. Using iterative target testing factor analysis, Zhu A27 was able to resolve twoway kinetic spectra data.
Tauler AA31 applied multivariate curve resolution with alternating least squares to study intermediate species in proteinfolding processes, monitor temperature-dependent protein structural transitions, and study nucleic acid melting and salt-induced transitions.
Rutan A32 and Kvalheim A33 studies the selfassociation of alcohols methanol, propanol, butanol, pentanol, hexanol, heptanol by infrared and Raman spectroscopy using alternating least squares, evolving factor analysis, iterative target testing factor analysis, and orthogonal projection to resolve the spectra and determined concentration profiles as a function of composition.
Metabonomics, which is a rapidly emerging field of research combining sophisticated analytical instrumentation such as NMR with multivariate statistical analysis to generate complex metabolic profiles of biofluids and tissues, received considerable attention during this reporting period as evidenced by the large number of publications on this subject. There were several reviews AA36 published on the chemometric contributions to the evolution of the field with emphasis on characterizing and interpreting complex biological NMR data using pattern recognition techniques.
Defernez A37 used principal component analysis to investigate whether there are factors that may affect the NMR spectra in a way that subsequently decreases the robustness of the metabolic fingerprint. Nicholson A38 showed that discriminant PLS with orthogonal signal correction was effective at removing confounding variation obscuring subtle changes in NMR profile data. Holmes A39 also discussed multivariate techniques that may be useful for minimizing confounding biological and analytical noise present in the metabolic data.
The analytical reproducibility of proton NMR for metabolic fingerprinting was investigated by Nicholson A40 , who used principal component analysis to evaluate the effect that different spectrometers at different operating frequencies had on the observed profiles. During this reporting period, there were several unique and innovative applications of chemometrics that do not fit in a particular category but should be reported to the community.
They include the use of principal components to reduce the combinatorial explosion of possibilities in conformational analysis of organic molecules A41 , the monitoring of the conservation state of wooden boards from the 16th century A42 based on their Raman spectra, which were being periodically collected, assessing the structural similarity of G-protein coupled receptors using principal property descriptors to characterize their amino acid sequences A43, A44 , and the use of wavelets and principal component analysis to eliminate instrumental variation in peptide maps obtained by liquid chromatography A Data sets generated by chemical imaging are large, are multivariate, and require significant processing.
Review articles on near-infrared and Raman spectroscopy for chemical imaging have appeared in the literature B1, B2. Segmentation and classification tasks can be impeded by the high dimensionality of the data. Willse B3 proposes multivariate methods based on Poisson and multinomial mixture models to segment SIMS images into chemical homogeneous regions. Fulghum B4 demonstrates that additional information can be obtained from XPS imaging data when multivariate methods are applied.
Ruckebusch B5 discussed the use of time-resolved step-scan FT-IR and chemometrics to study the photocycle of bacteriorhodopsin. Three-dimensional data recorded over time were suitably unfolded and studied using principal component analysis, evolving factor analysis, and multivariate curve resolution.
Journal of Analytical Methods in Chemistry
Transient intermediates formed in the time domain were identified. Alternating least squares was used by Sum B6 to extract concentration profiles and individual spectra from FT-IR images of in situ plant tissue. Hancewicz B7 discusses the use of confocal Raman spectroscopy and selfmodeling curve resolution to measure the concentrations of phaseseparated biopolymers in foods. The use of chemometrics to analyze descriptive image information in pharmaceutical powder technology and pharmaceutical process control has been investigated by Laitinen B8 and Tauler B9.
Multivariate curve resolution has played an important role in analyzing image data. Tauler B10 has reviewed the contribution of this methodology to unraveling multicomponent processes and mixtures from images.
The influence of selectivity and sensitivity on detection limits in multivariate curve resolution using iterative target testing factor analysis as the specific method studied has been treated by Rodriguez-Cuesta B Duponcehl B12 has investigated the influence of instrumental perturbations on the performance of widely used multivariate curve resolution methods.
Van Benthem B13 has reviewed the effect of equality constraints on the performance of alternating least squares. Hopke B14 describes the development of a new convergence criterion for multivariate curve resolution, and Lavine B15 describes a new method to perform multivariate curve resolution based on a Varimax extended rotation.
Visser B16 presents an information theoretical framework that can be used to extract pure component spectra from images without prior knowledge of the system under investigation, and Sin B17 discusses a new spectral reconstruction algorithm based on maximum entropy. Larsen B18 discusses the use of maximum autocorrelation factors to extract information from images where there is an ordering of objects.
Multiway methods also play an important role in the analysis of image data. Esbensen B19 provides an overview of multiway methods. Object-oriented data modeling B20 , which can provide a framework for multiway methods based on the PLS paradigm, is treated by Esbensen in a separate publication. Smilde B21 also offers a framework for sequential multiblock component methods to study complex data sets.
Rutan B22 describes an improvement in the three-way alternating least squares multivariate curve resolution algorithm that makes use of the recently introduced multidimensional arrays of MATLAB.
Gurden B23 discusses principal component analysis and parallel factor analysis for the analysis of both single images and movies with similarities and differences between the two methods highlighted. A problem in multiway analysis is the estimation of chemical rank.
Xie describes two approaches for tackling this problem: two-mode subspace comparison B24 and principal norm vector orthogonal projection B Jack-knife techniques for the detection of outliers, which can be deleterious to the performance of parallel factor analysis and related methods, is described by Bro B SENSORS During this reporting period, there have been a large number of papers published on the applications of chemometrics to sensors.
A brief survey of the more interesting applications is provided in this section. Many of the applications have focused on detection of biological organisms. Fry C1 has developed a microporous polyethylene disposable optical film that is mostly transparent to IR light to characterize bacterial strains by FT-IR for subsequent classification by principal component analysis and hierarchical clustering.
Bacterial cultures are harvested and placed onto the film where they are allowed to dry. Goodacre C2 showed that surface-enhanced Raman spectroscopy SERS on colloidal silver could be used to fingerprint whole bacteria and fungi.
Discriminant analysis and hierarchical clustering identified patterns in the Raman spectra characteristic of the strain level of the particular organism. Raman spectra and pattern recognition techniques were also used to differentiate basal cell carcinoma from its surrounding noncancerous tissue C3 and identify epithelial cancer cells C4.
Microorganisms on food surfaces could be differentiated using Fourier transform IR C5. A Mahalonobis distance metric was used to evaluate and quantify the statistical differences in the spectra of six different microorganisms.
Sensor applications involving the detection of specific compounds focused on sugars. Ben-Amotz C6 demonstrated the feasibility of using Raman and PLS for classification and quantitation of oligosaccharides. Potentiometric assays were also developed to detect saccharides. PLS and multiple linear regression analysis were used to quantitate the responses of a potentiometric sensor array on a laboratory in a chip with a correlation coefficient of 0.
A glucose biosensor based on SERS was developed that relies on an alkanethiolate monolayer that acts as a partition layer preconcentrating the glucose. Chemometric analysis of the captured SERS spectra reveals that glucose can be reliably quantitated at physiological levels C8.
Noninvasive glucose monitoring with NIR diffuse reflectance spectroscopy remains an active, yet controversial, research area with a large and growing literature. Li C9 has recently reviewed the necessary instrumental precision required to achieve this goal as well as the biological complexity of this problem. An alternative to noninvasive glucose monitoring for diabetics is monitoring the changes in tear proteins from diabetic patients. Using electrophoretic methods, changes in protein patterns may contain information about glucose levels based on the Wilks lambda test C Despite the large number of failed attempts to solve the noninvasive glucose problem for insulin dosing, this commercially and medically important application continues to receive funding due to its market attractiveness for investors.
Many of the citations on the application of chemometrics to sensors have focused on improving sensor performance. Brown C11 was able to use wavelet analysis to remove a nonconstant, varying spectroscopic background from near-IR data leading to a simpler and more parsimonious multivariate linear model.
Signal denoising and baseline correction using discrete wavelets was also demonstrated in a study on microchip electrophoresis. Liu C12 was able to show that baseline drift, which is a frequently occurring problem with chip devices, can be circumvented.
The fast wavelet transform through the WILMA algorithm has also been coupled with multiple linear regression analysis and partial least squares for the selection of optimal regression models. Using this approach, Cocchi C13 was able to improve the predictive ability of regression models. The wavelets that primarily contained noise were discarded with the remaining wavelets used for spectral reconstruction. There were other approaches taken during this reporting period to improve the signal-to-noise ratios of the data.
Martens C14 developed a method to prewhiten spectra, which makes the instrument blind to certain interferences while retaining its analytical sensitivity. The method consists of shrinking the multidimensional data space of the spectra in the off-axis directions corresponding to the spectra of the interferences.
A nuisance covariance matrix is developed, and each spectrum is multiplied by the square root of the matrix. Vogt C15 proposed the idea of secured principal components for detection and correction calibration models that fail because of uncalibrated spectral features.
The proposed algorithm searches for these features and corrects them in the disturbed sample. Esbensen C16 took a different approach to robustifying a multivariate calibration model. Piovoso C17 was concerned about the deleterious effects that multivariate outliers have on a calibration model and has focused his attention on outlier replacement in the score space generated by the principal component analysis of the data.
Wavelength selection can also improve the performance of a PLS calibration model.
Although genetic algorithms have been used to identify the most informative features, there is the problem of overfitting. Olieveri C18 presents a new procedure, which involves iterative reinitialization of the genetic algorithm based on a statistical analysis of the data.
Monte Carlo simulations using a theoretical three-component system illustrate how partial least squares regression greatly benefits from variable selection when the analyte of interest is a minor component. Salter has stated in a recent review article that choice and validation of the statistical methods used to analyze the data is crucial to the success of this field D1.
Microarray experiments can generate enormous amounts of data. These large data sets are complex and the relevant information they contain may be difficult to access. Analysis of the data to find the genes that are under- and overexpressed may involve hypothesis testing or pattern recognition to correlate genes with specific class labels.
Morrison D2 Analytical Chemistry, Vol. Correlation among covariates is a serious problem that can confound the analysis of microarray data, which is why some workers advocate the use of the Mahalonobis distance to compare vectors of gene expression D3. Missing expression values is another problem that can confound an analysis of gene expression data.
Oba D4 has developed a method to estimate missing values using a Bayesian network to implement principal component analysis. Cross-platform comparisons of microarray data are desirable and important for the rapid development of this technology. However, these comparisons usually require the work to obtain a list of expression data common to all arrays and then comparing the data in this subset.
Culhane D5 has developed a procedure called co-inertia analysis that identifies trends of co-relationships in multiple data sets, which contain the same samples. Many of the methods used to analyze microarray data during this reporting period involved principal component analysis.
Wall D6 showed that singular value decomposition is able to detect patterns in noisy data sets. They performed this study using the National Cancer Institute gene expression database. Landgrebe D8 demonstrated that principal component analysis and permutation validated principal component analysis can make comparisons of gene expression profiles with respect to different conditions and select genes that may prove interesting to investigate.
Berglund D9 showed that PLS has advantages in analyzing microarray data since it can model data sets with large numbers of variables and with few observations. A response model was derived describing the expression profile over time expected for periodically transcribed genes and was used to identify budding yeast transcripts with similar profiles.
Shu D10 showed that kernel density methods could be used in supervised learning of gene expression profile data. The kernel density method demonstrated excellent performance in recovering clusters and in grouping large data sets into compact and well-isolated clusters.
The method was more robust than K-means. In conclusion, the field of chemometrics is well positioned to offer solutions to a variety of important multivariate problem solving issues facing science and industry in the 21st century. The ever-expanding endeavors of imaging, sensor development, chemoinformatics, combinatorial chemistry, and bioinformatics will all prove to be challenging opportunities for new scientific insights and improved processes. Barry K.
He has published more than 90 papers in chemometrics and is on the editorial board of several journals. His research interests encompass many aspects of the application of computers to chemical analysis including multivariate curve resolution, pattern recognition, and multivariate calibration using genetic algorithms and other evolutionary techniques.
10 editions of this work
Jerome Jerry J. In his career, Workman has focused on molecular and electronic spectroscopy and chemometrics and has received many key awards for his work. Over the past twenty-five years he has published widely, including numerous tutorials, scientific papers and book chapters, individual text volumes, software programs, and inventions. Chemolab , 30 1 A3 Feudale, R. Chemolab , 64 2 , A4 Lima, F.
Near Infrared Spectrosc. A6 Zhang, L. A7 Tan, H. Acta , , A8 Galvo, R. Chemolab , 70 1 , A9 Tong, W. A10 Eriksson, L. A11 Livingstone, D.
QSAR Comb. A12 Norinder, U. Methods Principles Med. A13 Gramatica, P. A14 Hajduk, P. Aided Mol. A15 Lu, Q.
Statistics and Chemometrics for Analytical Chemistry, Sixth Edition
A: Chem. A16 Stiefl, N. A17 Bergstroem, C. A18 Patankar, S. A19 Lavine, B. A20 Potyrailo, R. A21 Potyrailo, R. A22 Tuchbreiter, A.
Rapid Commun. A23 Thurston, T. A24 Bijlsma, S. A25 Bezemer, E. Acta , 2 A26 Espinosa-Mansilla, A.We saw in Chapter 2 that if the data come from a population with a normal error distribution there is a finite chance that a single value in a set of replicates will be a long way from the mean, even if everything is in order.
Several questions then arise. Ezcurra et al. Miller to be identified as authors of this work have been asserted by them in accordance with the Copyright, Designs and Patents Act Significance tests where the terms have their usual meanings. Fry C1 has developed a microporous polyethylene disposable optical film that is mostly transparent to IR light to characterize bacterial strains by FT-IR for subsequent classification by principal component analysis and hierarchical clustering.
This property may be tested by applying the method to a standard test portion containing a known amount of analyte see Chapters 1 and 2.
A monochromator in a spectrometer may gradually go out of adjustment, so that errors of several nanometres in wavelength settings arise, yet many photometric analyses are undertaken without appropriate checks being made.
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