Multivariate principal component analysis

MULTIVARIATE PRINCIPAL COMPONENTS ANALYSIS OF AGING BEEF Multivariate principal component or factor analysis was performed on data obtained fi-om samples of aging beef (described above). Factor analysis was used since this method facilitates the visual examination of existing relationships (correlations) among the experimental treatments and the sensory, chemied. 

Guimet et al. used two potential multiway methods for the discrimination between virgin olive oils and pure olive oils the unfold principal component analysis (U-PCA) and parallel factor analysis (PARAFAC), for the exploratory analysis of these two types of oils. Both methods were applied to the excitation-emission fluorescence matrices (EEM) of olive oils and followed the comparison of the results with the ones obtained with multivariate principal component analysis (PCA) based on a fluorescence spectrum recorded at only one excitation wavelength. 

Sections 9A.2-9A.6 introduce different multivariate data analysis methods, including Multiple Linear Regression (MLR), Principal Component Analysis (PCA), Principal Component Regression (PCR) and Partial Least Squares regression (PLS). 

Spectral features and their corresponding molecular descriptors are then applied to mathematical techniques of multivariate data analysis, such as principal component analysis (PCA) for exploratory data analysis or multivariate classification for the development of spectral classifiers [84-87]. Principal component analysis results in a scatter plot that exhibits spectra-structure relationships by clustering similarities in spectral and/or structural features [88, 89]. 

The concept of property space, which was coined to quanhtahvely describe the phenomena in social sciences [11, 12], has found many appUcahons in computational chemistry to characterize chemical space, i.e. the range in structure and properhes covered by a large collechon of different compounds [13]. The usual methods to approach a quantitahve descriphon of chemical space is first to calculate a number of molecular descriptors for each compound and then to use multivariate analyses such as principal component analysis (PCA) to build a multidimensional hyperspace where each compound is characterized by a single set of coordinates. 

Usually, the raw data in a matrix are preprocessed before being submitted to multivariate analysis. A common operation is reduction by the mean or centering. Centering is a standard transformation of the data which is applied in principal components analysis (Section 31.3). Subtraction of the column-means from the elements in the corresponding columns of an nxp matrix X produces the matrix of... 

J.M. Deane, Data reduction using principal components analysis. In Multivariate Pattern Recognition in Chemometrics, R. Brereton (Ed.). Chapter 5, Elsevier, Amsterdam, 1992, pp. 125-165. 

Reduced rank regression (RRR), also known as redundancy analysis (or PCA on Instrumental Variables), is the combination of multivariate least squares regression and dimension reduction [7]. The idea is that more often than not the dependent K-variables will be correlated. A principal component analysis of Y might indicate that A (A m) PCs may explain Y adequately. Thus, a full set of m... 

An alternative and illuminating explanation of reduced rank regression is through a principal component analysis of Y, the set of fitted F-variables resulting from an unrestricted multivariate multiple regression. This interpretation reveals the two least-squares approximations involved projection (regression) of Y onto X, followed by a further projection (PCA) onto a lower dimensional subspace. 

The application of principal components regression (PCR) to multivariate calibration introduces a new element, viz. data compression through the construction of a small set of new orthogonal components or factors. Henceforth, we will mainly use the term factor rather than component in order to avoid confusion with the chemical components of a mixture. The factors play an intermediary role as regressors in the calibration process. In PCR the factors are obtained as the principal components (PCs) from a principal component analysis (PC A) of the predictor data, i.e. the calibration spectra S (nxp). In Chapters 17 and 31 we saw that any data matrix can be decomposed ( factored ) into a product of (object) score vectors T(nxr) and (variable) loadings P(pxr). The number of columns in T and P is equal to the rank r of the matrix S, usually the smaller of n or p. It is customary and advisable to do this factoring on the data after columncentering. This allows one to write the mean-centered spectra Sq as ... 

Multivariate chemometric techniques have subsequently broadened the arsenal of tools that can be applied in QSAR. These include, among others. Multivariate ANOVA [9], Simplex optimization (Section 26.2.2), cluster analysis (Chapter 30) and various factor analytic methods such as principal components analysis (Chapter 31), discriminant analysis (Section 33.2.2) and canonical correlation analysis (Section 35.3). An advantage of multivariate methods is that they can be applied in... 

Principal components analysis can also be used in the case when the compounds are characterized by multiple activities instead of a single one, as required by the Hansch or Free-Wilson models. This leads to the multivariate bioassay analysis which has been developed by Mager [9]. By way of illustration we consider the physicochemical and biological data reported by Schmutz [41] on six oxazepines... 

Sets of spectroscopic data (IR, MS, NMR, UV-Vis) or other data are often subjected to one of the multivariate methods discussed in this book. One of the issues in this type of calculations is the reduction of the number variables by selecting a set of variables to be included in the data analysis. The opinion is gaining support that a selection of variables prior to the data analysis improves the results. For instance, variables which are little or not correlated to the property to be modeled are disregarded. Another approach is to compress all variables in a few features, e.g. by a principal components analysis (see Section 31.1). This is called... 

Techniques for multivariate input analysis reduce the data dimensionality by projecting the variables on a linear or nonlinear hypersurface and then describe the input data with a smaller number of attributes of the hypersurface. Among the most popular methods based on linear projection is principal component analysis (PCA). Those based on nonlinear projection are nonlinear PCA (NLPCA) and clustering methods. 

However, there is a mathematical method for selecting those variables that best distinguish between formulations—those variables that change most drastically from one formulation to another and that should be the criteria on which one selects constraints. A multivariate statistical technique called principal component analysis (PCA) can effectively be used to answer these questions. PCA utilizes a variance-covariance matrix for the responses involved to determine their interrelationships. It has been applied successfully to this same tablet system by Bohidar et al. [18]. 

Wu et al. [46] used the approach of an artificial neural network and applied it to drug release from osmotic pump tablets based on several coating parameters. Gabrielsson et al. [47] applied several different multivariate methods for both screening and optimization applied to the general topic of tablet formulation they included principal component analysis and... 

In general, the evaluation of interlaboratory studies can be carried out in various ways (Danzer et al. [1991]). Apart from z-scores, multivariate data analysis (nonlinear mapping, principal component analysis) and information theory (see Sect. 9.2) have been applied. 

Multivariate analytical images may be processed additionally by chemo-metrical procedures, e.g., by exploratory data analysis, regression, classifica-tion> and principal component analysis (Geladi et al. [1992b]). 

The interpretation of a multivariate image is sometimes problematic because the cause for pictorial structures may be complex and cannot be interpreted on the basis of images of single species even if they are processed by filtering etc. In such cases, principal component analysis (PCA) may advantageously be applied. The principle of the PCA is like that of factor analysis which has been mathematically described in Sect. 8.3.4. It is represented schematically in Fig. 8.33. 

The results show that DE-MS alone provides evidence of the presence of the most abundant components in samples. On account of the relatively greater difficulty in the interpretation of DE-MS mass spectra, the use of multivariate analysis by principal component analysis (PCA) of DE-MS mass spectral data was used to rapidly differentiate triterpene resinous materials and to compare reference samples with archaeological ones. This method classifies the spectra and indicates the level of similarity of the samples. The output is a two- or three-dimensional scatter plot in which the geometric distances among the various points, representing the samples, reflect the differences in the distribution of ion peaks in the mass spectra, which in turn point to differences in chemical composition of... 

The multivariate statistical data analysis, using principal component analysis (PCA), of this historical data revealed three main contamination profiles. A first contamination profile was identified as mostly loaded with PAHs. A samples group which includes sampling sites R1 (Ebro river in Miranda de Ebro, La Rioja), T3 (Zadorra river in Villodas, Alava) and T9 (Arga river in Puente la Reina, Navarra), all located in the upper Ebro river basin and close to Pamplona and Vitoria cities,... 

Keywords Chemometrics, Contamination sources, Ebro River, Multivariate curve resolution, Principal component analysis... 

---