4.1 Population Principal Components
Let \(\underline {X} = (X_1,\dots ,X_p)'\) have covariance matrix \(\Sigma \). Consider a linear combination \(Y = \underline {a}'\underline {X}\), whose variance is \[\operatorname {var}(Y) = \underline {a}'\,\Sigma \,\underline {a}.\] Making \(\underline {a}\) larger makes this larger for trivial reasons, so the length of \(\underline {a}\) must be fixed; we require \(\underline {a}'\underline {a}=1\).
Definition 4.1 (Principal components). The first principal component is the linear combination \(Y_1 = \underline {a}_1'\underline {X}\) maximising \(\operatorname {var}(Y_1)\) subject to \(\underline {a}_1'\underline {a}_1 = 1\). The \(i\)th principal component is \(Y_i = \underline {a}_i'\underline {X}\) maximising \(\operatorname {var}(Y_i)\) subject to \(\underline {a}_i'\underline {a}_i = 1\) and \(\operatorname {cov}(Y_i, Y_k) = 0\) for all \(k<i\).
Theorem 4.2 (Principal components are the eigenvectors of \(\Sigma \)). Let \(\Sigma \) have eigenvalue–eigenvector pairs \((\lambda _1,\underline {e}_1),\dots ,(\lambda _p,\underline {e}_p)\) with \(\lambda _1\geq \lambda _2\geq \cdots \geq \lambda _p\geq 0\) and the \(\underline {e}_i\) orthonormal. Then the \(i\)th principal component is \[Y_i = \underline {e}_i'\,\underline {X},\] with \[\operatorname {var}(Y_i) = \lambda _i, \qquad \operatorname {cov}(Y_i,Y_k) = 0 \ \ (i\neq k).\]
Proof. By the spectral decomposition of Section 1.9, \(\Sigma = P\Lambda P'\) with \(P = (\underline {e}_1,\dots ,\underline {e}_p)\) orthogonal and \(\Lambda = \operatorname {diag}(\lambda _1,\dots ,\lambda _p)\). Put \(\underline {b} = P'\underline {a}\); then \(\underline {b}'\underline {b} = \underline {a}'PP'\underline {a} = \underline {a}'\underline {a} = 1\), and \[\underline {a}'\Sigma \underline {a} = \underline {a}'P\Lambda P'\underline {a} = \underline {b}'\Lambda \underline {b} = \sum ^{p}_{i=1}\lambda _i b_i^{2}.\] This is a weighted average of the \(\lambda _i\) with weights \(b_i^{2}\) summing to one, so it is at most \(\lambda _1\), with equality when \(b_1=1\) and all other \(b_i=0\) — that is, when \(\underline {a}=\underline {e}_1\). Hence \(\operatorname {var}(Y_1)=\lambda _1\) is attained at \(\underline {e}_1\).
For the \(i\)th component, the constraint \(\operatorname {cov}(Y_i,Y_k)=0\) for \(k<i\) forces \(b_1=\cdots =b_{i-1}=0\), and the same argument on the remaining coordinates gives the maximum \(\lambda _i\) at \(\underline {a}=\underline {e}_i\). Finally \(\operatorname {cov}(Y_i,Y_k)=\underline {e}_i'\Sigma \underline {e}_k =\lambda _k\underline {e}_i'\underline {e}_k = 0\) by orthonormality. □
Note 4.3. The components are uncorrelated by construction, which is the practical point. The original variables are entangled — each carries information the others also carry — while the components divide the same total variation into non-overlapping pieces. Nothing has been discarded at this stage: \(p\) variables have become \(p\) components, and the transformation is an orthogonal rotation of the coordinate axes onto the natural axes of the data.
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