Compositional data analysis: where we are and where should we be heading?

We take stock of the present position of compositional data analysis, of what has been achieved in the last 20 years, and then make suggestions as to what may be sensible avenues of future research. We take an uncompromisingly applied mathematical view, that the challenge of solving practical problems should motivate our theoretical research; and that any new theory should be thoroughly investigated to see if it may provide answers to previously abandoned practical considerations. Indeed a main theme of this lecture will be to demonstrate this applied mathematical approach by a number of challenging examples

Possible solution of some essential zero problems in compositional data analysis

One of the tantalising remaining problems in compositional data analysis lies in how to deal with data sets in which there are components which are essential zeros. By an essential zero we mean a component which is truly zero, not something recorded as zero simply because the experimental design or the measuring instrument has not been sufficiently sensitive to detect a trace of the part. Such essential zeros occur in many compositional situations, such as household budget patterns, time budgets, palaeontological zonation studies, ecological abundance studies. Devices such as nonzero replacement and amalgamation are almost invariably ad hoc and unsuccessful in such situations. From consideration of such examples it seems sensible to build up a model in two stages, the first determining where the zeros will occur and the second how the unit available is distributed among the non-zero parts. In this paper we suggest two such models, an independent binomial conditional logistic normal model and a hierarchical dependent binomial conditional logistic normal model. The compositional data in such modelling consist of an incidence matrix and a conditional compositional matrix. Interesting statistical problems arise, such as the question of estimability of parameters, the nature of the computational process for the estimation of both the incidence and compositional parameters caused by the complexity of the subcompositional structure, the formation of meaningful hypotheses, and the devising of suitable testing methodology within a lattice of such essential zero-compositional hypotheses. The methodology is illustrated by application to both simulated and real compositional data

Aitchison Geometry for Probability and Likelihood as a new approach to mathematical statistics

The Aitchison vector space structure for the simplex is generalized to a Hilbert space structure A2(P) for distributions and likelihoods on arbitrary spaces. Central notations of statistics, such as Information or Likelihood, can be identified in the algebraical structure of A2(P) and their corresponding notions in compositional data analysis, such as Aitchison distance or centered log ratio transform. In this way very elaborated aspects of mathematical statistics can be understood easily in the light of a simple vector space structure and of compositional data analysis. E.g. combination of statistical information such as Bayesian updating, combination of likelihood and robust M-estimation functions are simple additions/ perturbations in A2(Pprior). Weighting observations corresponds to a weighted addition of the corresponding evidence. Likelihood based statistics for general exponential families turns out to have a particularly easy interpretation in terms of A2(P). Regular exponential families form finite dimensional linear subspaces of A2(P) and they correspond to finite dimensional subspaces formed by their posterior in the dual information space A2(Pprior). The Aitchison norm can identified with mean Fisher information. The closing constant itself is identified with a generalization of the cummulant function and shown to be Kullback Leiblers directed information. Fisher information is the local geometry of the manifold induced by the A2(P) derivative of the Kullback Leibler information and the space A2(P) can therefore be seen as the tangential geometry of statistical inference at the distribution P. The discussion of A2(P) valued random variables, such as estimation functions or likelihoods, give a further interpretation of Fisher information as the expected squared norm of evidence and a scale free understanding of unbiased reasoning

Some last thoughts on compositional data analysis

One of the disadvantages of old age is that there is more past than future: this, however, may be turned into an advantage if the wealth of experience and, hopefully, wisdom gained in the past can be reflected upon and throw some light on possible future trends. To an extent, then, this talk is necessarily personal, certainly nostalgic, but also self critical and inquisitive about our understanding of the discipline of statistics. A number of almost philosophical themes will run through the talk: search for appropriate modelling in relation to the real problem envisaged, emphasis on sensible balances between simplicity and complexity, the relative roles of theory and practice, the nature of communication of inferential ideas to the statistical layman, the inter-related roles of teaching, consultation and research. A list of keywords might be: identification of sample space and its mathematical structure, choices between transform and stay, the role of parametric modelling, the role of a sample space metric, the underused hypothesis lattice, the nature of compositional change, particularly in relation to the modelling of processes. While the main theme will be relevance to compositional data analysis we shall point to substantial implications for general multivariate analysis arising from experience of the development of compositional data analysis���

Spatial Analysis of Cell Composition Data

A version of Matheron’s discrete Gaussian model is applied to cell composition data. The examples are for map patterns of felsic metavolcanics in two different areas. Q-Q plots of the model for cell values representing proportion of 10 km x 10 km cell area underlain by this rock type are approximately linear, and the line of best fit can be used to estimate the parameters of the model. It is also shown that felsic metavolcanics in the Abitibi area of the Canadian Shield can be modeled as a fractal

Comparing correspondence analysis and the log-ratio alternative for representing categorical data

We compare correspondance análisis to the logratio approach based on compositional data. We also compare correspondance análisis and an alternative approach using Hellinger distance, for representing categorical data in a contingency table. We propose a coefficient which globally measures the similarity between these approaches. This coefficient can be decomposed into several components, one component for each principal dimension, indicating the contribution of the dimensions to the difference between the two representations. These three methods of representation can produce quite similar results. One illustrative example is given

A tale of two logits, compositional data analysis and zero observations

The application of compositional data analysis through log ratio trans- formations corresponds to a multinomial logit model for the shares themselves. This model is characterized by the property of Independence of Irrelevant Alter- natives (IIA). IIA states that the odds ratio in this case the ratio of shares is invariant to the addition or deletion of outcomes to the problem. It is exactly this invariance of the ratio that underlies the commonly used zero replacement procedure in compositional data analysis. In this paper we investigate using the nested logit model that does not embody IIA and an associated zero replacement procedure and compare its performance with that of the more usual approach of using the multinomial logit model. Our comparisons exploit a data set that com- bines voting data by electoral division with corresponding census data for each division for the 2001 Federal election in Australia

Weighted Logratio Biplots, Correspondence Analysis and Spectral Maps

Starting with logratio biplots for compositional data, which are based on the principle of subcompositional coherence, and then adding weights, as in correspondence analysis, we rediscover Lewi's spectral map and many connections to analyses of two-way tables of non-negative data. Thanks to the weighting, the method also achieves the property of distributional equivalence

Compositional data analysis with R

Examples of compositional data. The simplex, a suitable sample space for compositional data and Aitchison's geometry. R, a free language and environment for statistical computing and graphics

CoDaPack. An Excel and Visual Basic based software of compositional data analysis. Current version and discussion form upcoming versions

In the eighties, John Aitchison (1986) developed a new methodological approach for the statistical analysis of compositional data. This new methodology was implemented in Basic routines grouped under the name CODA and later NEWCODA inMatlab (Aitchison, 1997). After that, several other authors have published extensions to this methodology: Marín-Fernández and others (2000), Barceló-Vidal and others (2001), Pawlowsky-Glahn and Egozcue (2001, 2002) and Egozcue and others (2003). (...)

An R Library for Compositional Data Analysis in Archaeometry

Compositional data naturally arises from the scientific analysis of the chemical composition of archaeological material such as ceramic and glass artefacts. Data of this type can be explored using a variety of techniques, from standard multivariate methods such as principal components analysis and cluster analysis, to methods based upon the use of log-ratios. The general aim is to identify groups of chemically similar artefacts that could potentially be used to answer questions of provenance. This paper will demonstrate work in progress on the development of a documented library of methods, implemented using the statistical package R, for the analysis of compositional data. R is an open source package that makes available very powerful statistical facilities at no cost. We aim to show how, with the aid of statistical software such as R, traditional exploratory multivariate analysis can easily be used alongside, or in combination with, specialist techniques of compositional data analysis. The library has been developed from a core of basic R functionality, together with purpose-written routines arising from our own research (for example that reported at CoDaWork'03). In addition, we have included other appropriate publicly available techniques and libraries that have been implemented in R by other authors. Available functions range from standard multivariate techniques through to various approaches to log-ratio analysis and zero replacement. We also discuss and demonstrate a small selection of relatively new techniques that have hitherto been little-used in archaeometric applications involving compositional data. The application of the library to the analysis of data arising in archaeometry will be demonstrated; results from different analyses will be compared; and the utility of the various methods discussed

A compositional data analysis package for R providing multiple approaches

”compositions” is a new R-package for the analysis of compositional and positive data. It contains four classes corresponding to the four different types of compositional and positive geometry (including the Aitchison geometry). It provides means for computation, plotting and high-level multivariate statistical analysis in all four geometries. These geometries are treated in an fully analogous way, based on the principle of working in coordinates, and the object-oriented programming paradigm of R. In this way, called functions automatically select the most appropriate type of analysis as a function of the geometry. The graphical capabilities include ternary diagrams and tetrahedrons, various compositional plots (boxplots, barplots, piecharts) and extensive graphical tools for principal components. Afterwards, ortion and proportion lines, straight lines and ellipses in all geometries can be added to plots. The package is accompanied by a hands-on-introduction, documentation for every function, demos of the graphical capabilities and plenty of usage examples. It allows direct and parallel computation in all four vector spaces and provides the beginner with a copy-and-paste style of data analysis, while letting advanced users keep the functionality and customizability they demand of R, as well as all necessary tools to add own analysis routines. A complete example is included in the appendix

Compositional data analysis in archaeometry

We shall call an n × p data matrix fully-compositional if the rows sum to a constant, and sub-compositional if the variables are a subset of a fully-compositional data set1. Such data occur widely in archaeometry, where it is common to determine the chemical composition of ceramic, glass, metal or other artefacts using techniques such as neutron activation analysis (NAA), inductively coupled plasma spectroscopy (ICPS), X-ray fluorescence analysis (XRF) etc. Interest often centres on whether there are distinct chemical groups within the data and whether, for example, these can be associated with different origins or manufacturing technologies

Compositional data analysis of archaeological glass: problems and possible solutions

Presentation in CODAWORK'03, session 4: Applications to archeometry

Exploration of geological variability and possible processes through the use of compositional data analysis: an example using scottish metamorphosed

Developments in the statistical analysis of compositional data over the last two decades have made possible a much deeper exploration of the nature of variability, and the possible processes associated with compositional data sets from many disciplines. In this paper we concentrate on geochemical data sets. First we explain how hypotheses of compositional variability may be formulated within the natural sample space, the unit simplex, including useful hypotheses of subcompositional discrimination and specific perturbational change. Then we develop through standard methodology, such as generalised likelihood ratio tests, statistical tools to allow the systematic investigation of a complete lattice of such hypotheses. Some of these tests are simple adaptations of existing multivariate tests but others require special construction. We comment on the use of graphical methods in compositional data analysis and on the ordination of specimens. The recent development of the concept of compositional processes is then explained together with the necessary tools for a staying- in-the-simplex approach, namely compositional singular value decompositions. All these statistical techniques are illustrated for a substantial compositional data set, consisting of 209 major-oxide and rare-element compositions of metamorphosed limestones from the Northeast and Central Highlands of Scotland. Finally we point out a number of unresolved problems in the statistical analysis of compositional processes