Some surprising properties of essential data points visualization

Abstract

Essential Data Points (EDPs) - the vertices of the convex hull of a bilinear data matrix $\mathbf{D}$ in its row space, column space, or both - are widely used in chemometrics to reduce the size of large data sets while nominally preserving their underlying geometric structure. Using simulated three- and two-component chromatographic/spectral data sets and a real source-apportionment data set ($\mathbf{D = C\, A^\mathsf{T}}$), together with Borgen-Rajkó plots, Procrustes analysis, and variance-covariance comparisons, we show that this preservation is only \emph{partial}: row-wise EDP reduction preserves the row-space geometry (inner and outer polygons) exactly while distorting the column-space geometry, and column-wise reduction shows the opposite behavior; joint row-and-column reduction distorts both. We then give a rigorous, general proof - based on the four fundamental subspaces of a matrix and its singular value decomposition $\mathbf{D = U\,S\,V^\mathsf{T}}$ - that the subspace which is \emph{not} being reduced is always preserved exactly, up to an orthogonal rotation, whereas the subspace whose ambient dimension shrinks is related to the original only through a general, non-orthogonal isomorphism. This distinction is confirmed numerically to machine precision ($\sim 10^{-14}$-$10^{-16}$) on the real data set, and a deliberate negative control confirms that the "ambient-shrinking" map is genuinely non-orthogonal (residual $\approx 1$). These results demonstrate that the apparent rotation of an EDP-reduced polygon relative to the original is not, in general, a rigid rotation, and that visual or numerical comparisons between an EDP-reduced data set and the original data require an explicit, mode-dependent change-of-basis correction before any geometric or statistical conclusion can be drawn. A MATLAB implementation of this correction is provided.