Biplots for Exploring Multidimensional Reality
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Graphics and visualisation in practice: Biplots for exploring multidimensional reality Sugnet Gardner & Niël J le Roux Department of Statistics and Actuarial Science, University of Stellenbosch Private Bag X1, Matieland, 7602, South Africa [email protected] 1. Introduction In considering the traditional biplot of Gabriel (1971) as the multivariate analogue of a scatterplot, Gower & Hand (1996) provide a unified methodology for representing multivariate data graphically. In this paper several extensions and novel applications of this philosophy in exploring multidimensional reality are demonstrated. When the above biplotology (biplot methodology) is applied to a multidimensional scaling application, the graphical display of the sample points is enhanced by adding information about the variables. The flexibility of this method facilitates incorporating both continuous and categorical measurements, representing large data sets making it suitable for datamining applications, as well as extending the mere representation of data to an exploratory analysis in itself by the application of several novel ideas. In this paper focus will not be on the underlying theoretical development of these ideas, discussed in Gardner (2001), but rather on illustrating the extensions through practical examples. 2. Multidimensional scatterplot with acceptance regions The principal component analysis (PCA) biplot is the most basic multidimensional extension of a scatterplot. PCA is based on the singular value decomposition of the covariance matrix of the data. A complete discussion can be found in Gower & Hand (1996). However, a few core concepts need to be explained. The principal axes resulting from the PCA are used only as scaffolding for plotting purposes and are not shown in the graphical representation. Instead, biplot axes are constructed representing the original variables measured. The terms interpolation and prediction are used for ‘moving’ from the original p-dimensional space to the biplot space (usually 2 dimensional) and back, respectively. In general p > 2, therefore the biplot display will be a best fit (according to some criteria) approximation of the original data matrix. Contrary to the scatterplot, a biplot needs two sets of biplot axes, interpolation axes for interpolating new samples onto the display and prediction axes for inferring the values of the original variables for a point in the biplot. Specific to the PCA biplot is the optimal representation of multidimensional variation. The quality index (QI) biplot optimally represents the variation in 66 32.5 18 5.6 monthly mean values of 15 quality measurements from a manufacturing 1.8 Jul00 process. By interpolating a multivariate target onto the biplot the 1.2 64 5.4 1.7 ‘distance’ from each month to the target is graphically represented. The 16 2.5 Mar01 1.1 14.2 20 prediction biplot axes suggest on which variables a particular month did 31 3 not conform to the target. A QI is calculated from the monthly values Aug00 A2 Apr0079 TARGET 20.5 A5 Jun001.5 45 49 resulting in index values where 0 – 50 is considered poor, 50 – 80 B5 22 30 D6 26 27 Feb01 50 21 29 D7 43 Jan01 20.5 satisfactory while 80 – 100 is superior quality. To associate the index Feb00 1.4 Dec00 A1 May00 12 Sep00 4.5 values with the biplot display, a grid is superimposed on the biplot space. Mar00 Jan00 56 29.5 Nov00 14.5 4.6 Oct00 0.8 For the midpoint of each grid cell the values of the original variables are C5 E5 C4 D4C7 C8 C6 A4 A3 predicted for calculating a QI value. By colour-coding the cells, acceptance regions are constructed on the biplot. 3. Classification of an unknown entity The canonical variate analysis (CVA) biplot is used to optimally separate classes in data. This biplot, used as a graphical representation in a linear discriminant analysis (LDA) context is also discussed by Gower & Hand (1996). Interpolating the sample points onto the CVA biplot of the class means allows for visual appraisal of the separation or overlap among classes. Three species wood of the genus Ocotea are used to demonstrate the use of a CVA biplot. Two of these, O.bullata (stinkwood) and O.porosa (imbuia), were traditionally used in the manufacturing of Old Cape furniture produced in the Cape region of South Africa during 1652 – 1900. The correct identification of the type of wood is important since furniture made from stinkwood has a high prestige value. For the classification of the type of wood of a chair to be auctioned, 500 a CVA biplot optimally separating the three species, is constructed. 80 Through the transformation from the original to the canonical (biplot) Obul 400 2000 1600 1200120 space, Mahalanobis distance in the original space becomes Pythagorean 800 Oken distance in the biplot space. A sample is therefore classified to its nearest Opor class mean in the biplot space. By colour coding grid cells according to 160 300 the nearest class mean, classification regions can be constructed. Interpolating the measurements of the chair onto the biplot, the chair is 200 clearly classified as manufactured from imbuia. 4. Exploring classes in data In an allometric study investigating morphological differences between tortoises of the species Homopus Areolatus from different regions in South Africa, the CVA biplot proves to be a useful exploratory tool when the very few observations available severely limited formal statistical analysis. -0.15 The Western Cape Nature Conservation Board (WCNCB) 0.12 -0.1 suspected that tortoises from the Karoo region have a flatter shell profile. 0.08 -0.05 PCA is used to decompose the data matrix into a size and shape + ‘error’ CH component. Utilising only the length, width and height of the shells, a -0.1 0 PCA biplot after the size is removed, clearly displays the Karoo tortoises separate from the other data points. Using the prediction biplot axes -0.08 0.1 (calibrated in log-transformed units) enough evidence of a flatter shell -0.12 0.15 profile is thus provided to support an application for funding a more in- CW CL depth study. Nelspruit 0 5. Application of bagplots in exploring classes 10 Ratio 20 2.5 30 When 16828 observations are plotted in a CVA biplot to explore 2 0 40 20 differences between the shape of export lemons from different cultivation 50 40 1.5 60 8060 areas, the spread of observations is concealed by overplotting. The 100 1 120 70 bagplot (Rousseeuw, Ruts & Tukey, 1999), as a form of a two- 140 80 160 0.5 dimensional boxplot is useful as a graphical summary of bivariate data Length 180 90 points. Suppressing the plotting of the sample points and superimposing 100 Diameter a bagplot onto the biplot allows for visual comparison of classes via the Vaalharts 0 prediction biplot axes. Since certain requirements are set for export 10 20 standards on two of the three variables, the biplots can be fitted with Ratio 2.5 30 acceptance regions. Comparing each region’s bagplot with the 2 0 40 20 50 40 acceptance region, clearly indicates its suitability as an export lemon 1.5 60 8060 100 producing region. 1 120 70 140 80 160 0.5 Length 180 90 100 Diameter 6. Introduction of the α-bag Although superimposing bagplots onto the biplot scaffolding is very useful as summary of the cloud of points, each bagplot has to be plotted separately. The ‘bag’ of the bagplot is constructed based on the concept of halfspace location depth such that it contains the inner 50% of the data points. Using the algorithm of Rousseeuw, Ruts & Tukey (1999), the 50% cut-off is replaced by a value α ranging between 0 and 1. Typically a value of 0.9 or 0.95 will be useful for enclosing a class of observations, excluding the 10% or 5% of the observations at the extremes. The living standards and development survey was conducted among approximately 9000 South African households preceding the -2 4 ExpDec 14 1994 elections to provide policy makers with information regarding 0 12 15 MEdY 14 10 2 literacy in order to best address racial inequalities. Furnishing the CVA 12 8 6 10 4 6 biplot with an 80% bag for each of four race groups, the differences and White 8 Black Coloured8 6 4 6 4 8 2 overlap can be assessed. The α-bag also provides for a quantitative Indian 2 0 10 16 0 measure of the overlap between groups: the smallest α for which there is 1012 14 overlap. This measure provides a reference for evaluating progress in a 16 12 18 follow-up study. EduYrs TotScore Age 7. Exploring overlap between classes A sample of Middle Stone Age artefacts excavated from the caves at Klasies River on the southern coast of South Africa is explored in a 0 CVA biplot. The construction of α-bags in the biplot allows for 10 70 exploring differences and overlap between artefacts classified as Bladelength 20 0 -5 40 20 10 belonging to the sub-stage layers MSA I, MSA II upper and MSA II 0 80 60 5 40 lower. There is a considerable amount of overlap between the two MSA Bladethickn 20 20 0 8010 II sub-stages with some difference on blade width. The MSA I sub-stage Ratio 15 30 20 40 100 90 differs from the MSA II sub-stages on blade- and platform thickness as 40 120 MSA I Platfthickn MSA II L well as the ratio length:platform thickness. The shape and overlap of the 50 50 140 MSA II U α-bags further highlight that the MSA II artefacts overlap with the MSA PlatfwidthPlatfangle Bladewidth I artefacts, but that a substantial proportion of the MSA I artefacts are distinctly different from MSA II.