Principal component analysis (PCA) involves a mathematical procedure that transforms a number of possibly correlated variables into a smaller number of uncorrelated variables called principal components. The first principal component accounts for as much of the variability in the data as possible, and each succeeding component accounts for as much of the remaining variability as possible. Depending on the field of application, it is also named the discrete Karhunen–Loève transform (KLT), the Hotelling transform or proper orthogonal decomposition (POD).
PCA was invented in 1901 by Karl Pearson.[1] Now it is mostly used as a tool in exploratory data analysis and for making predictive models. PCA involves the calculation of the eigenvalue decomposition of a data covariance matrix or singular value decomposition of a data matrix, usually after mean centering the data for each attribute. The results of a PCA are usually discussed in terms of component scores and loadings (Shaw, 2003).
PCA is the simplest of the true eigenvector-based multivariate analyses. Often, its operation can be thought of as revealing the internal structure of the data in a way which best explains the variance in the data. If a multivariate dataset is visualised as a set of coordinates in a high-dimensional data space (1 axis per variable), PCA supplies the user with a lower-dimensional picture, a "shadow" of this object when viewed from its (in some sense) most informative viewpoint.
PCA is closely related to factor analysis; indeed, some statistical packages deliberately conflate the two techniques. True factor analysis makes different assumptions about the underlying structure and solves eigenvectors of a slightly different matrix.
PCA is mathematically defined[2] as an orthogonal linear transformation that transforms the data to a new coordinate system such that the greatest variance by any projection of the data comes to lie on the first coordinate (called the first principal component), the second greatest variance on the second coordinate, and so on. PCA is theoretically the optimum transform for given data in least square terms.
For a data matrix, XT, with zero empirical mean (the empirical mean of the distribution has been subtracted from the data set), where each row represents a different repetition of the experiment, and each column gives the results from a particular probe, the PCA transformation is given by:
where the matrix Σ is an m-by-n diagonal matrix with nonnegative real numbers on the diagonal and W Σ VT is the singular value decomposition (svd) of X.
Given a set of points in Euclidean space, the first principal component (the eigenvector with the largest eigenvalue) corresponds to a line that passes through the mean and minimizes sum squared error with those points. The second principal component corresponds to the same concept after all correlation with the first principal component has been subtracted out from the points. Each eigenvalue indicates the portion of the variance that is correlated with each eigenvector. Thus, the sum of all the eigenvalues is equal to the sum squared distance of the points with their mean divided by the number of dimensions. PCA essentially rotates the set of points around their mean in order to align with the first few principal components. This moves as much of the variance as possible (using a linear transformation) into the first few dimensions. The values in the remaining dimensions, therefore, tend to be highly correlated and may be dropped with minimal loss of information. PCA is often used in this manner for dimensionality reduction. PCA has the distinction of being the optimal linear transformation for keeping the subspace that has largest variance. This advantage, however, comes at the price of greater computational requirement if compared, for example, to the discrete cosine transform. Nonlinear dimensionality reduction techniques tend to be more computationally demanding than PCA.
Mean subtraction (a.k.a. "mean centering") is necessary for performing PCA to ensure that the first principal component describes the direction of maximum variance. If mean subtraction is not performed, the first principal component will instead correspond to the mean of the data. A mean of zero is needed for finding a basis that minimizes the mean square error of the approximation of the data[3].
Assuming zero empirical mean (the empirical mean of the distribution has been subtracted from the data set), the principal component w1 of a data set x can be defined as:
(See arg max for the notation.) With the first k − 1 components, the kth component can be found by subtracting the first principal components from x:
and by substituting this as the new data set to find a principal component in
The Karhunen–Loève transform is therefore equivalent to finding the singular value decomposition of the data matrix X,
and then obtaining the reduced-space data matrix Y by projecting X down into the reduced space defined by only the first L singular vectors, WL:
The matrix W of singular vectors of X is equivalently the matrix W of eigenvectors of the matrix of observed covariances C = X XT,
The eigenvectors with the largest eigenvalues correspond to the dimensions that have the strongest correlation in the data set (see Rayleigh quotient).
PCA is equivalent to empirical orthogonal functions (EOF), a name which is used in meteorology.
An autoencoder neural network with a linear hidden layer is similar to PCA. Upon convergence, the weight vectors of the K neurons in the hidden layer will form a basis for the space spanned by the first K principal components. Unlike PCA, this technique will not necessarily produce orthogonal vectors.
PCA is a popular primary technique in pattern recognition. But it is not optimized for class separability[4]. An alternative is the linear discriminant analysis, which does take this into account.
Symbol | Meaning | Dimensions | Indices |
---|---|---|---|
data matrix, consisting of the set of all data vectors, one vector per column | |||
the number of column vectors in the data set | scalar | ||
the number of elements in each column vector (dimension) | scalar | ||
the number of dimensions in the dimensionally reduced subspace, | scalar | ||
vector of empirical means, one mean for each row m of the data matrix | |||
vector of empirical standard deviations, one standard deviation for each row m of the data matrix | |||
vector of all 1's | |||
deviations from the mean of each row m of the data matrix | |||
z-scores, computed using the mean and standard deviation for each row m of the data matrix | |||
covariance matrix | |||
correlation matrix | |||
matrix consisting of the set of all eigenvectors of C, one eigenvector per column | |||
diagonal matrix consisting of the set of all eigenvalues of C along its principal diagonal, and 0 for all other elements | |||
matrix of basis vectors, one vector per column, where each basis vector is one of the eigenvectors of C, and where the vectors in W are a sub-set of those in V | |||
matrix consisting of N column vectors, where each vector is the projection of the corresponding data vector from matrix X onto the basis vectors contained in the columns of matrix W. |
PCA is theoretically the optimal linear scheme, in terms of least mean square error, for compressing a set of high dimensional vectors into a set of lower dimensional vectors and then reconstructing the original set. It is a non-parametric analysis and the answer is unique and independent of any hypothesis about data probability distribution. However, the latter two properties are regarded as weakness as well as strength, in that being non-parametric, no prior knowledge can be incorporated and that PCA compressions often incur loss of information.
The applicability of PCA is limited by the assumptions[5] made in its derivation. These assumptions are:
Essentially, PCA involves only rotation and scaling. The above assumptions are made in order to simplify the algebraic computation on the data set. Some other methods have been developed without one or more of these assumptions; these are described below.
Following is a detailed description of PCA using the covariance method (see also here). The goal is to transform a given data set X of dimension M to an alternative data set Y of smaller dimension L. Equivalently, we are seeking to find the matrix Y, where Y is the Karhunen–Loève transform (KLT) of matrix X:
Suppose you have data comprising a set of observations of M variables, and you want to reduce the data so that each observation can be described with only L variables, L < M. Suppose further, that the data are arranged as a set of N data vectors with each representing a single grouped observation of the M variables.
Mean subtraction is an integral part of the solution towards finding a principal component basis that minimizes the mean square error of approximating the data[6]. Hence we proceed by centering the data as follows:
Let X be a d-dimensional random vector expressed as column vector. Without loss of generality, assume X has zero mean. We want to find a orthonormal transformation matrix P such that
with the constraint that
By substitution, and matrix algebra, we obtain:
We now have:
Rewrite P as d column vectors, so
and as:
Substituting into equation above, we obtain:
Notice that in , Pi is an eigenvector of the covariance matrix of X. Therefore, by finding the eigenvectors of the covariance matrix of X, we find a projection matrix P that satisfies the original constraints.
In practical implementations especially with high dimensional data, the covariance method is rarely used because it is not efficient. Expectation maximization is one way to compute principal components efficiently[10]. The following pseudo-code computes the first principal component of a data matrix, XT, with zero mean, without ever computing its covariance[10],
a random vector
do c times: for each row return
The algorithm is nothing but the power iteration applied to the covariance matrix expressed as a sum of outer products (thereby avoiding direct calculation of the matrix itself, and thus requiring less computation). p will typically converge to the first principal component of XT within a small number of iterations, c. (The magnitude of t will be larger after each iteration. Convergence can be detected when it increases by an amount too small for the precision of the machine.)
Subsequent principal components can be computed by subtracting component p from XT (see Gram–Schmidt) and then repeating this algorithm to find the next principal component. However this simple approach is not numerically stable if more than a small number of principal components are required, because imprecisions in the calculations will additively affect the estimates of subsequent principal components. More advanced methods build on this basic idea, as with the closely related Lanczos algorithm.
One way to compute the eigenvalue that corresponds with each principal component is to measure the difference in sum-squared-distance between the rows and the mean, before and after subtracting out the principal component. The eigenvalue that corresponds with the component that was removed is equal to this difference divided by the number of dimensions (columns).
For very high-dimensional datasets, such as those generated in the *omics sciences (e.g., genomics, metabolomics) it is usually only necessary to compute the first few PCs. The non-linear iterative partial least squares (NIPALS) algorithm calculates t1 and p1' from X. The outer product, t1p1' can then be subtracted from X leaving the residual matrix E1. This can be then used to calculate subsequent PCs.[11] This results in a dramatic reduction in computational time since calculation of the covariance matrix is avoided.
It has been shown recently (2007) [12] [13] that the relaxed solution of K-means clustering, specified by the cluster indicators, is given by the PCA principal components, and the PCA subspace spanned by the principal directions is identical to the cluster centroid subspace specified by the between-class scatter matrix. Thus PCA automatically projects to the subspace where the global solution of K-means clustering lie, and thus facilitate K-means clustering to find near-optimal solutions.
Correspondence analysis (CA) was developed by Jean-Paul Benzécri[14] and is conceptually similar to PCA, but scales the data (which should be non-negative) so that rows and columns are treated equivalently. It is traditionally applied to contingency tables. CA decomposes the chi-square statistic associated to this table into orthogonal factors[15]. Because CA is a descriptive technique, it can be applied to tables for which the chi-square statistic is appropriate or not. Several variants of CA are available including detrended correspondence analysis and canonical correspondence analysis. One special extension is Multiple correspondence analysis, which may be seen as the counterpart of principal component analysis for categorical data.[16].
Most of the modern methods for nonlinear dimensionality reduction find their theoretical and algorithmic roots in PCA or K-means. Pearson's original idea was to take a straight line (or plane) which will be "the best fit" to a set of data points. Principal curves and manifolds[19] give the natural geometric framework for PCA generalization and extend the geometric interpretation of PCA by explicitly constructing an embedded manifold for data approximation, and by encoding using standard geometric projection onto the manifold, as it is illustrated by Fig. See also principal geodesic analysis.
N-way principal component analysis may be performed with models such as Tucker decomposition, PARAFAC, multiple factor analysis, co-inertia analysis, STATIS, and DISTATIS.
While PCA finds the mathematically optimal method (as in minimizing the squared error), it is sensitive to outliers in the data that produce large errors PCA tries to avoid. It therefore is common practise to remove outliers before computing PCA. However, in some contexts, outliers can be difficult to identify. For example in data mining algorithms like correlation clustering, the assignment of points to clusters and outliers is not known beforehand. A recently proposed generalization of PCA [20] based on a Weighted PCA increases robustness by assigning different weights to data objects based on their estimated relevancy.
princomp
and wmspca
give the principal components, while the function pcares
gives the residuals and reconstructed matrix for a low-rank PCA approximation. Here is a link to a MATLAB implementation of PCA PcaPress
.princomp
gives the principal component.princomp
and prcomp
can be used for principal component analysis; prcomp
uses singular value decomposition which generally gives better numerical accuracy. Recently there has been an explosion in implementations of principal component analysis in various R packages, generally in packages for specific purposes. There is no meaning in giving a complete list here, see [1].pcomp
.
|