Distributional equivalence and subcompositional coherence in the analysis of contingency tables, ratio-scale measurements and compositional data

We consider two fundamental properties in the analysis of two-way tables of positive data: the principle of distributional equivalence, one of the cornerstones of correspondence analysis of contingency tables, and the principle of subcompositional coherence, which forms the basis of compositional data analysis. For an analysis to be subcompositionally coherent, it suffices to analyse the ratios of the data values. The usual approach to dimension reduction in compositional data analysis is to perform principal component analysis on the logarithms of ratios, but this method does not obey the principle of distributional equivalence. We show that by introducing weights for the rows and columns, the method achieves this desirable property. This weighted log-ratio analysis is theoretically equivalent to spectral mapping , a multivariate method developed almost 30 years ago for displaying ratio-scale data from biological activity spectra. The close relationship between spectral mapping and correspondence analysis is also explained, as well as their connection with association modelling. The weighted log-ratio methodology is applied here to frequency data in linguistics and to chemical compositional data in archaeology.

A compositional approach to stable isotope data analysis

Isotopic data are currently becoming an important source of information regarding sources, evolution and mixing processes of water in hydrogeologic systems. However, it is not clear how to treat with statistics the geochemical data and the isotopic data together. We propose to introduce the isotopic information as new parts, and apply compositional data analysis with the resulting increased composition. Results are equivalent to downscale the classical isotopic delta variables, because they are already relative (as needed in the compositional framework) and isotopic variations are almost always very small. This methodology is illustrated and tested with the study of the Llobregat River Basin (Barcelona, NE Spain), where it is shown that, though very small, isotopic variations comp lement geochemical principal components, and help in the better identification of pollution sources

Robust Factor Analysis for Compositional Data

Factor analysis as frequent technique for multivariate data inspection is widely used also for compositional data analysis. The usual way is to use a centered logratio (clr) transformation to obtain the random vector y of dimension D. The factor model is then y = Λf + e (1) with the factors f of dimension k < D, the error term e, and the loadings matrix Λ. Using the usual model assumptions (see, e.g., Basilevsky, 1994), the factor analysis model (1) can be written as Cov(y) = ΛΛT + ψ (2) where ψ = Cov(e) has a diagonal form. The diagonal elements of ψ as well as the loadings matrix Λ are estimated from an estimation of Cov(y). Given observed clr transformed data Y as realizations of the random vector y. Outliers or deviations from the idealized model assumptions of factor analysis can severely effect the parameter estimation. As a way out, robust estimation of the covariance matrix of Y will lead to robust estimates of Λ and ψ in (2), see Pison et al. (2003). Well known robust covariance estimators with good statistical properties, like the MCD or the S-estimators (see, e.g. Maronna et al., 2006), rely on a full-rank data matrix Y which is not the case for clr transformed data (see, e.g., Aitchison, 1986). The isometric logratio (ilr) transformation (Egozcue et al., 2003) solves this singularity problem. The data matrix Y is transformed to a matrix Z by using an orthonormal basis of lower dimension. Using the ilr transformed data, a robust covariance matrix C(Z) can be estimated. The result can be back-transformed to the clr space by C(Y ) = V C(Z)V T where the matrix V with orthonormal columns comes from the relation between the clr and the ilr transformation. Now the parameters in the model (2) can be estimated (Basilevsky, 1994) and the results have a direct interpretation since the links to the original variables are still preserved. The above procedure will be applied to data from geochemistry. Our special interest is on comparing the results with those of Reimann et al. (2002) for the Kola project data

Revisiting the compositional data. Some fundamental questions and new prospects in Archaeometry and Archaeology

In this paper we examine the problem of compositional data from a different startingpoint. Chemical compositional data, as used in provenance studies on archaeologicalmaterials, will be approached from the measurement theory. The results will show, in avery intuitive way that chemical data can only be treated by using the approachdeveloped for compositional data. It will be shown that compositional data analysis is aparticular case in projective geometry, when the projective coordinates are in thepositive orthant, and they have the properties of logarithmic interval metrics. Moreover,it will be shown that this approach can be extended to a very large number ofapplications, including shape analysis. This will be exemplified with a case study inarchitecture of Early Christian churches dated back to the 5th-7th centuries AD

CODAPACK3D. A new version of Compositional Data Package

The statistical analysis of compositional data should be treated using logratios of parts,which are difficult to use correctly in standard statistical packages. For this reason afreeware package, named CoDaPack was created. This software implements most of thebasic statistical methods suitable for compositional data.In this paper we describe the new version of the package that now is calledCoDaPack3D. It is developed in Visual Basic for applications (associated with Excel©),Visual Basic and Open GL, and it is oriented towards users with a minimum knowledgeof computers with the aim at being simple and easy to use.This new version includes new graphical output in 2D and 3D. These outputs could bezoomed and, in 3D, rotated. Also a customization menu is included and outputs couldbe saved in jpeg format. Also this new version includes an interactive help and alldialog windows have been improved in order to facilitate its use.To use CoDaPack one has to access Excel© and introduce the data in a standardspreadsheet. These should be organized as a matrix where Excel© rows correspond tothe observations and columns to the parts. The user executes macros that returnnumerical or graphical results. There are two kinds of numerical results: new variablesand descriptive statistics, and both appear on the same sheet. Graphical output appearsin independent windows. In the present version there are 8 menus, with a total of 38submenus which, after some dialogue, directly call the corresponding macro. Thedialogues ask the user to input variables and further parameters needed, as well aswhere to put these results. The web site http://ima.udg.es/CoDaPack contains thisfreeware package and only Microsoft Excel© under Microsoft Windows© is required torun the software.Kew words: Compositional data Analysis, Software

Markov chain montecarlo method applied to rounding zeros of compositional data: first approach

As stated in Aitchison (1986), a proper study of relative variation in a compositional data set should be based on logratios, and dealing with logratios excludes dealing with zeros. Nevertheless, it is clear that zero observations might be present in real data sets, either because the corresponding part is completelyabsent –essential zeros– or because it is below detection limit –rounded zeros. Because the second kind of zeros is usually understood as “a trace too small to measure”, it seems reasonable to replace them by a suitable small value, and this has been the traditional approach. As stated, e.g. by Tauber (1999) and byMartín-Fernández, Barceló-Vidal, and Pawlowsky-Glahn (2000), the principal problem in compositional data analysis is related to rounded zeros. One should be careful to use a replacement strategy that does not seriously distort the general structure of the data. In particular, the covariance structure of the involvedparts –and thus the metric properties– should be preserved, as otherwise further analysis on subpopulations could be misleading. Following this point of view, a non-parametric imputation method isintroduced in Martín-Fernández, Barceló-Vidal, and Pawlowsky-Glahn (2000). This method is analyzed in depth by Martín-Fernández, Barceló-Vidal, and Pawlowsky-Glahn (2003) where it is shown that thetheoretical drawbacks of the additive zero replacement method proposed in Aitchison (1986) can be overcome using a new multiplicative approach on the non-zero parts of a composition. The new approachhas reasonable properties from a compositional point of view. In particular, it is “natural” in the sense thatit recovers the “true” composition if replacement values are identical to the missing values, and it is coherent with the basic operations on the simplex. This coherence implies that the covariance structure of subcompositions with no zeros is preserved. As a generalization of the multiplicative replacement, in thesame paper a substitution method for missing values on compositional data sets is introduced

A comparison of the alr and ilr transformations for kernel density estimation of compositional data

In a seminal paper, Aitchison and Lauder (1985) introduced classical kernel densityestimation techniques in the context of compositional data analysis. Indeed, they gavetwo options for the choice of the kernel to be used in the kernel estimator. One ofthese kernels is based on the use the alr transformation on the simplex SD jointly withthe normal distribution on RD-1. However, these authors themselves recognized thatthis method has some deficiencies. A method for overcoming these dificulties based onrecent developments for compositional data analysis and multivariate kernel estimationtheory, combining the ilr transformation with the use of the normal density with a fullbandwidth matrix, was recently proposed in Martín-Fernández, Chacón and Mateu-Figueras (2006). Here we present an extensive simulation study that compares bothmethods in practice, thus exploring the finite-sample behaviour of both estimators

CODAMAT: a modern analogue techinque for compositional data

The quantitative estimation of Sea Surface Temperatures from fossils assemblages is afundamental issue in palaeoclimatic and paleooceanographic investigations. TheModern Analogue Technique, a widely adopted method based on direct comparison offossil assemblages with modern coretop samples, was revised with the aim ofconforming it to compositional data analysis. The new CODAMAT method wasdeveloped by adopting the Aitchison metric as distance measure. Modern coretopdatasets are characterised by a large amount of zeros. The zero replacement was carriedout by adopting a Bayesian approach to the zero replacement, based on a posteriorestimation of the parameter of the multinomial distribution. The number of modernanalogues from which reconstructing the SST was determined by means of a multipleapproach by considering the Proxies correlation matrix, Standardized Residual Sum ofSquares and Mean Squared Distance. This new CODAMAT method was applied to theplanktonic foraminiferal assemblages of a core recovered in the Tyrrhenian Sea.Kew words: Modern analogues, Aitchison distance, Proxies correlation matrix,Standardized Residual Sum of Squares

Compositional Data in Biomedical Research

Modern methods of compositional data analysis are not well known in biomedical research.Moreover, there appear to be few mathematical and statistical researchersworking on compositional biomedical problems. Like the earth and environmental sciences,biomedicine has many problems in which the relevant scienti c information isencoded in the relative abundance of key species or categories. I introduce three problemsin cancer research in which analysis of compositions plays an important role. Theproblems involve 1) the classi cation of serum proteomic pro les for early detection oflung cancer, 2) inference of the relative amounts of di erent tissue types in a diagnostictumor biopsy, and 3) the subcellular localization of the BRCA1 protein, and it'srole in breast cancer patient prognosis. For each of these problems I outline a partialsolution. However, none of these problems is \solved". I attempt to identify areas inwhich additional statistical development is needed with the hope of encouraging morecompositional data analysts to become involved in biomedical research

Compositional Data in Biomedical Research

Modern methods of compositional data analysis are not well known in biomedical research. Moreover, there appear to be few mathematical and statistical researchers working on compositional biomedical problems. Like the earth and environmental sciences, biomedicine has many problems in which the relevant scienti c information is encoded in the relative abundance of key species or categories. I introduce three problems in cancer research in which analysis of compositions plays an important role. The problems involve 1) the classi cation of serum proteomic pro les for early detection of lung cancer, 2) inference of the relative amounts of di erent tissue types in a diagnostic tumor biopsy, and 3) the subcellular localization of the BRCA1 protein, and it's role in breast cancer patient prognosis. For each of these problems I outline a partial solution. However, none of these problems is \solved". I attempt to identify areas in which additional statistical development is needed with the hope of encouraging more compositional data analysts to become involved in biomedical research

Markov chain montecarlo method applied to rounding zeros of compositional data: first approach

As stated in Aitchison (1986), a proper study of relative variation in a compositional data set should be based on logratios, and dealing with logratios excludes dealing with zeros. Nevertheless, it is clear that zero observations might be present in real data sets, either because the corresponding part is completely absent –essential zeros– or because it is below detection limit –rounded zeros. Because the second kind of zeros is usually understood as “a trace too small to measure”, it seems reasonable to replace them by a suitable small value, and this has been the traditional approach. As stated, e.g. by Tauber (1999) and by Martín-Fernández, Barceló-Vidal, and Pawlowsky-Glahn (2000), the principal problem in compositional data analysis is related to rounded zeros. One should be careful to use a replacement strategy that does not seriously distort the general structure of the data. In particular, the covariance structure of the involved parts –and thus the metric properties– should be preserved, as otherwise further analysis on subpopulations could be misleading. Following this point of view, a non-parametric imputation method is introduced in Martín-Fernández, Barceló-Vidal, and Pawlowsky-Glahn (2000). This method is analyzed in depth by Martín-Fernández, Barceló-Vidal, and Pawlowsky-Glahn (2003) where it is shown that the theoretical drawbacks of the additive zero replacement method proposed in Aitchison (1986) can be overcome using a new multiplicative approach on the non-zero parts of a composition. The new approach has reasonable properties from a compositional point of view. In particular, it is “natural” in the sense that it recovers the “true” composition if replacement values are identical to the missing values, and it is coherent with the basic operations on the simplex. This coherence implies that the covariance structure of subcompositions with no zeros is preserved. As a generalization of the multiplicative replacement, in the same paper a substitution method for missing values on compositional data sets is introduced

CODAPACK3D. A new version of Compositional Data Package

The statistical analysis of compositional data should be treated using logratios of parts, which are difficult to use correctly in standard statistical packages. For this reason a freeware package, named CoDaPack was created. This software implements most of the basic statistical methods suitable for compositional data. In this paper we describe the new version of the package that now is called CoDaPack3D. It is developed in Visual Basic for applications (associated with Excel©), Visual Basic and Open GL, and it is oriented towards users with a minimum knowledge of computers with the aim at being simple and easy to use. This new version includes new graphical output in 2D and 3D. These outputs could be zoomed and, in 3D, rotated. Also a customization menu is included and outputs could be saved in jpeg format. Also this new version includes an interactive help and all dialog windows have been improved in order to facilitate its use. To use CoDaPack one has to access Excel© and introduce the data in a standard spreadsheet. These should be organized as a matrix where Excel© rows correspond to the observations and columns to the parts. The user executes macros that return numerical or graphical results. There are two kinds of numerical results: new variables and descriptive statistics, and both appear on the same sheet. Graphical output appears in independent windows. In the present version there are 8 menus, with a total of 38 submenus which, after some dialogue, directly call the corresponding macro. The dialogues ask the user to input variables and further parameters needed, as well as where to put these results. The web site http://ima.udg.es/CoDaPack contains this freeware package and only Microsoft Excel© under Microsoft Windows© is required to run the software. Kew words: Compositional data Analysis, Software

A comparison of the alr and ilr transformations for kernel density estimation of compositional data

In a seminal paper, Aitchison and Lauder (1985) introduced classical kernel density estimation techniques in the context of compositional data analysis. Indeed, they gave two options for the choice of the kernel to be used in the kernel estimator. One of these kernels is based on the use the alr transformation on the simplex SD jointly with the normal distribution on RD-1. However, these authors themselves recognized that this method has some deficiencies. A method for overcoming these dificulties based on recent developments for compositional data analysis and multivariate kernel estimation theory, combining the ilr transformation with the use of the normal density with a full bandwidth matrix, was recently proposed in Martín-Fernández, Chacón and Mateu- Figueras (2006). Here we present an extensive simulation study that compares both methods in practice, thus exploring the finite-sample behaviour of both estimators

CODAMAT: a modern analogue techinque for compositional data

The quantitative estimation of Sea Surface Temperatures from fossils assemblages is a fundamental issue in palaeoclimatic and paleooceanographic investigations. The Modern Analogue Technique, a widely adopted method based on direct comparison of fossil assemblages with modern coretop samples, was revised with the aim of conforming it to compositional data analysis. The new CODAMAT method was developed by adopting the Aitchison metric as distance measure. Modern coretop datasets are characterised by a large amount of zeros. The zero replacement was carried out by adopting a Bayesian approach to the zero replacement, based on a posterior estimation of the parameter of the multinomial distribution. The number of modern analogues from which reconstructing the SST was determined by means of a multiple approach by considering the Proxies correlation matrix, Standardized Residual Sum of Squares and Mean Squared Distance. This new CODAMAT method was applied to the planktonic foraminiferal assemblages of a core recovered in the Tyrrhenian Sea. Kew words: Modern analogues, Aitchison distance, Proxies correlation matrix, Standardized Residual Sum of Squares

Revisiting the compositional data. Some fundamental questions and new prospects in Archaeometry and Archaeology

In this paper we examine the problem of compositional data from a different starting point. Chemical compositional data, as used in provenance studies on archaeological materials, will be approached from the measurement theory. The results will show, in a very intuitive way that chemical data can only be treated by using the approach developed for compositional data. It will be shown that compositional data analysis is a particular case in projective geometry, when the projective coordinates are in the positive orthant, and they have the properties of logarithmic interval metrics. Moreover, it will be shown that this approach can be extended to a very large number of applications, including shape analysis. This will be exemplified with a case study in architecture of Early Christian churches dated back to the 5th-7th centuries AD