An examination of the use of the logratio transformation for the testing of endmember hypotheses

Abstract

Given a compositional dataset in the absence of any prior information on any mixing process which may have formed it, a complete analysis of mixtures determines three distinct types of estimates in order. These are: (i) the estimate of the number of endmembers or fixed source compositions, of which all the sample compositions of the dataset must be approximate mixtures; (ii) the estimated compositions for each of these chosen number of endmembers; and (iii) the estimated contributions of each of these endmember estimates to each sample. Traditionally, the estimate for the number of endmembers has been assessed either by mapping or by inspection of the coefficients of determination between the observed and estimated variables. Mapping entails the plotting on a map of the region from which the samples were taken, either the contours of the contributions of each endmember to each sample, or some other portrayal of the distribution of endmember abundances. Because it requires the complete analysis, assessment by this method is too elaborate except for final confirmation and display. Alternatively, choosing a number of endmembers, which result in suitability high coefficients of determination for all or most variables, may account for elements which are not part of the conjectured mixing process or, worse, may result in the identification of endmembers which may never in fact have existed. Such an error is similar to overspecifying a multiple regression model. So, the obvious starting point from which to assess the validity, or otherwise choice of endmember numbers, is to examine the matrix of residuals. The differences between the logratio-transformed observed and estimated data form an array of residual logratios. A linear combination of these may be formed for each sample, which, under a random perturbation assumption, should follow a univariate normal distribution. Whether or not this scalar is normal can be readily tested. It can also be examined graphically for such desirable qualities as symmetry when the test for normality may be too severe. This procedure is employed to assess the decompositions of the U.S.G.S. Mid-Pacific data and the Nazca Plate Surface sediments.