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Multidimensional Techniques for Compositional Data Analysis

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Abstract

This chapter based on our recent research should represent a novel approach, because, so far, no book has been written on this subject in Earth Sciences, except the widely known classic work of Aitchison (The statistical analysis of compositional data. Chapman and Hall, London, UK, 1986) and a little-known recent book in Spanish by Verma (Análisis estadístico de datos composicionales. Universidad Nacional Autónoma de México, CDMX, 2016). The serious problems with the use of compositional data and ternary diagrams are pointed out. The main objective is to replace ternary diagrams from statistically coherent alternatives based on log-ratio transformations, which has been clearly achieved. The advantage of the fulfillment of the assumption of multi-normality is documented. The methodology presented can be applied to other science or engineering fields. The chapter concludes with a visual explanation of bivariate discordant outliers, which has direct implication with the multivariate discordancy.

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References

  • Agrawal, S. (1999). Geochemical discrimination diagrams: A simple way of replacing eye-fitted boundaries with probability based classifier surfaces. Journal of the Geological Society of India, 54, 335–346.

    Google Scholar 

  • Agrawal, S., & Verma, S. P. (2007). Comment on “Tectonic classification of basalts with classification trees” by Pieter Vermeesch (2006). Geochimica et Cosmochimica Acta, 71, 3388–3390.

    Article  Google Scholar 

  • Agrawal, S., Guevara, M., & Verma, S. P. (2004). Discriminant analysis applied to establish major-element field boundaries for tectonic varieties of basic rocks. International Geology Review, 46, 575–594.

    Article  Google Scholar 

  • Agrawal, S., Guevara, M., & Verma, S. P. (2008). Tectonic discrimination of basic and ultrabasic rocks through log-transformed ratios of immobile trace elements. International Geology Review, 50, 1057–1079.

    Article  Google Scholar 

  • Aitchison, J. (1981). A new approach to null correlations of proportions. Mathematical Geology, 13, 175–189.

    Article  Google Scholar 

  • Aitchison, J. (1982). The statistical analysis of compositional data (with discussion). Journal of the Royal Statistical Society, Series B (Statistical Methodology), 44, 137–177.

    Google Scholar 

  • Aitchison, J. (1984). Statistical analysis of geochemical compositions. Mathematical Geology, 16, 531–564.

    Article  Google Scholar 

  • Aitchison, J. (1986). The statistical analysis of compositional data. London, UK: Chapman and Hall.

    Book  Google Scholar 

  • Appelo, C. A. J., & Postma, D. (2005). Geochemistry, groundwater and pollution. Rotterdam: A.A. Balkema.

    Google Scholar 

  • Armstrong-Altrin, J. S., & Verma, S. P. (2005). Critical evaluation of six tectonic setting discrimination diagrams using geochemical data of Neogene sediments from known tectonic settings. Sedimentary Geology, 177, 115–129.

    Article  Google Scholar 

  • Arnórsson, S. (2000). Isotopic and chemical techniques in geothermal exploration, development and use. Sampling methods, data handling, interpretation (p. 351). Vienna: International Atomic Energy Agency.

    Google Scholar 

  • Barnett, V., & Lewis, T. (1994). Outliers in statistical data. Chichester: Wiley.

    Google Scholar 

  • Becke, F. (1897). Gesteine der Columbretes. Tschermaks Mineralogische und Petrographische Mitteilungen, 16, 308–336.

    Google Scholar 

  • Bevington, P. R., & Robinson, D. K. (2003). Data reduction and error analysis for the physical sciences. Boston: McGraw Hill.

    Google Scholar 

  • Bhatia, M. R. (1983). Plate tectonics and geochemical composition of sandstones. Journal of Geology, 91, 611–627.

    Article  Google Scholar 

  • Borgheresi, M., Buccianti, A., Di Benedetto, F., & Vaughan, D. J. (2013). Application of compositional techniques in the field of crystal chemistry: A case study of luzonite, a Sn-bearing mineral. Mathematical Geosciences, 45, 183–206.

    Article  Google Scholar 

  • Buccianti, A. (2013). Is compositional data analysis a way to see beyond the illusion? Computers & Geosciences, 50, 165–173.

    Article  Google Scholar 

  • Buccianti, A., Mateau-Figueras, G., & Pawlowsky-Glahn, V. (2006). Compositional data analysis in the geosciences: From theory to practice (p. 212). London: Geological Society of London Special Publication 262.

    Google Scholar 

  • Butler, J. C. (1979). Trends in ternary petrologic variation diagrams—Fact or fantasy? American Mineralogist, 64, 1115–1121.

    Google Scholar 

  • Chayes, F. (1960). On correlation between variables of constant sum. Journal of Geophysical Research, 65, 4185–4193.

    Article  Google Scholar 

  • Chayes, F. (1971). Ratio correlation. A manual for students of petrology and geochemistry. Chicago and London: The University of Chicago Press.

    Google Scholar 

  • Dickinson, W. R., Beard, L. S., Brakenridge, G. R., Erjavec, J. I., Ferguson, R. C., Inman, K. F., et al. (1983). Provenance of North American Phanerozoic sandstones in relation to tectonic setting. Geological Society of America Bulletin, 94, 222–235.

    Article  Google Scholar 

  • Egozcue, J. J., & Pawlowsky-Glahn, V. (2005). Groups of parts and their balances in compositional data analysis. Mathematical Geology, 37, 795–828.

    Article  Google Scholar 

  • Egozcue, J. J., & Pawlowsky-Glahn, V. (2006). Simplicial geometry for compositional data. In A. Buccianti, G. Mateu-Figueras, & V. Pawlowsky-Glahn (Eds.), Compositional data analysis in the geosciences: From theory to practice (pp. 145–159). London: The Geological Society of London Special Publication.

    Google Scholar 

  • Egozcue, J. J., Pawlowsky-Glahn, V., Mateu-Figueras, G., & Barceló-Vidal, C. (2003). Isometric logratio transformations for compositional data analysis. Mathematical Geology, 35, 279–300.

    Article  Google Scholar 

  • Filzmoser, P., Hron, K., & Reimann, C. (2009). Univariate statistical analysis of environmental (compositional) data: Problems and possibilities. Science of the Total Environment, 407, 6100–6108.

    Article  Google Scholar 

  • Fung, W.-K. (1988). Critical values for testing in multivariate statistical outliers. Journal of Statistical Computation and Simulation, 30, 195–212.

    Article  Google Scholar 

  • Gasparik, T. (2003). Phase diagrams for geoscientists: An atlas of the earth’s interior. Berlin: Springer.

    Book  Google Scholar 

  • Hall, A. (1996). Igneous petrology. Essex, England: Longman.

    Google Scholar 

  • Howard, J. L. (1994). A note on the use of statistics in reporting detrital clastic compositions. Sedimentology, 41, 747–753.

    Article  Google Scholar 

  • Hron, K., Filzmoser, P., & Thompson, K. (2012). Linear regression with compositional explanatory variables. Journal of Applied Statistics, 39, 1115–1128.

    Article  Google Scholar 

  • Jennings, L. W., & Young, D. M. (1988). Extended critical values of the multivariate extreme deviate test for detecting a single spurious observation. Communications in Statistics—Simulation and Computation, 17, 1359–1573.

    Article  Google Scholar 

  • Le Maitre, R. W., Streckeisen, A., Zanettin, B., Le Bas, M. J., Bonin, B., Bateman, P., et al. (2002). Igneous rocks. A classification and glossary of terms: Recommendations of the International Union of Geological Sciences Subcommission of the Systematics of Igneous Rocks. Cambridge: Cambridge University Press.

    Book  Google Scholar 

  • Martín-Fernández, J. A., Barceló-Vidal, C., Pawlowsky-Glahn, V., Kovács, L. O., & Kovács, G. P. (2005). Subcompositional patterns in Cenozoic volcanic rocks of Hungary. Mathematical Geology, 37, 729–752.

    Article  Google Scholar 

  • Morrison, D. F. (1990). Multivariate statistical methods. New York: McGraw-Hill Publishing Co.

    Google Scholar 

  • Nicholls, J., & Russell, J. K. (1990). Modern methods of igneous petrology: Understanding magmatic processes. In P. H. Ribbe (Ed.), Reviews in mineralogy (p. 314). Mineralogical Society of America.

    Google Scholar 

  • Ottonello, G. (1997). Principles of geochemistry. New York: Columbia University Press.

    Google Scholar 

  • Parent, S.-E., Parent, L. E., Egozcue, J. J., Rozane, D.-E., Hernandes, A., Lapointe, L., et al. (2013). The plant ionome revisited by the nutrient balance concept. Frontiers in Plant Science, 4. https://doi.org/10.3389/fpls.2013.00039.

  • Pawlowsky-Glahn, V., & Egozcue, J. J. (2006). Compositional data and their analysis: An introduction. In A. Buccianti, G. Mateu-Figueras, & V. Pawlowsky-Glahn (Eds.), Compositional data analysis in the geosciences: From theory to practice (pp. 1–10). London: The Geological Society of London Special Publication.

    Google Scholar 

  • Pearce, J. A., & Cann, J. R. (1973). Tectonic setting of basic volcanic rocks determined using trace element analyses. Earth and Planetary Science Letters, 19, 290–300.

    Article  Google Scholar 

  • Pearson, K. (1897). Mathematical contribution to the theory of evolution—On a form of spurious correlation which may arise when indices are used in the measurement of organs. Proceedings of the Royal Society of London, 60, 489–502.

    Article  Google Scholar 

  • Philip, G. M., Skilbeck, C. G., & Watson, D. F. (1987). Algebraic dispersion fields on ternary diagrams. Mathematical Geology, 19, 171–181.

    Article  Google Scholar 

  • Ragland, P. C. (1989). Basic analytical petrology. New York: Oxford University Press.

    Google Scholar 

  • Rivera-Gómez, M. A., & Verma, S. P. (2016). Testing of multidimensional tectonomagmatic discrimination diagrams on fresh and hydrothermally altered rocks. Geologica Carpathica, 67, 195–208 + Supplement i–cxiii (113 pages).

    Google Scholar 

  • Rollinson, H. R. (1993). Using geochemical data: Evaluation, presentation, interpretation. Essex: Longman Scientific Technical.

    Google Scholar 

  • Rosales-Rivera, M., Díaz-González, L., & Verma, S. P. (2018). A new online computer program (BiDASys) for ordinary and uncertainty weighted least-squares linear regressions: Case studies from food chemistry. Revista Mexicana de Ingeniería Química, 17, 507–522.

    Article  Google Scholar 

  • Roser, B. P., & Korsch, R. J. (1986). Determination of tectonic setting of sandstone-mudstone suites using SiO2 content and K2O/Na2O ratio. Journal of Geology, 94, 635–650.

    Article  Google Scholar 

  • Shoemaker, D. P., Garland, C. W., & Nibler, J. W. (1996). Experiments in physical chemistry. New York: McGraw Hill.

    Google Scholar 

  • Spear, F. S. (1995). Metamorphic phase equilibria and pressure-temperature-time paths. Washington, DC: Mineralogical Society of America.

    Google Scholar 

  • Taylor, S. R., & McLennan, S. M. (1985). The continental crust: Its composition and evolution. Oxford: Blackwell Scientific.

    Google Scholar 

  • Tolosana-Delgado, R., Palomera-Roman, R., Gimeno-Torrente, D., Pawlowsky-Glahn, V., & Thió-Henestrosa, S. (2002). A first approach to the classification of basalts using trace elements. In U. Bayer, H. Burger, & W. Skala (Eds.), VIII Annual Conference of the International Association for Mathematical Geology (pp. 435–440). Berlin: Selbstverlag der Alfred-Wegener-Stiftung.

    Google Scholar 

  • Verma, S. P. (1997). Sixteen statistical tests for outlier detection and rejection in evaluation of international geochemical reference materials: Example of microgabbro PM-S. Geostandards Newsletter: The Journal of Geostandards and Geoanalysis, 21, 59–75.

    Article  Google Scholar 

  • Verma, S. P. (2010). Statistical evaluation of bivariate, ternary and discriminant function tectonomagmatic discrimination diagrams. Turkish Journal of Earth Sciences, 19, 185–238.

    Google Scholar 

  • Verma, S. P. (2012a). Geochemometrics. Revista Mexicana de Ciencias Geológicas, 29, 276–298.

    Google Scholar 

  • Verma, S. P. (2012b). Application of multi-dimensional discrimination diagrams and probability calculations to acid rocks from Portugal and Spain. Comunicações Geológicas, 99, 79–93.

    Google Scholar 

  • Verma, S. P. (2013). Application of 50 multi-dimensional discrimination diagrams and significance tests to decipher compositional similarities and differences between Hawaiian and Icelandic volcanism. International Geology Review, 55, 1553–1572.

    Article  Google Scholar 

  • Verma, S. P. (2015). Present state of knowledge and new geochemical constraints on the central part of the Mexican Volcanic Belt and comparison with the Central American Volcanic Arc in terms of near and far trench magmas. Turkish Journal of Earth Sciences, 24, 399–460.

    Article  Google Scholar 

  • Verma, S. P. (2016). Análisis estadístico de datos composicionales. CDMX: Universidad Nacional Autónoma de México.

    Google Scholar 

  • Verma, S. P., & Agrawal, S. (2011). New tectonic discrimination diagrams for basic and ultrabasic volcanic rocks through log-transformed ratios of high field strength elements and implications for petrogenetic processes. Revista Mexicana de Ciencias Geológicas, 28, 24–44.

    Google Scholar 

  • Verma, S. P., & Armstrong-Altrin, J. S. (2013). New multi-dimensional diagrams for tectonic discrimination of siliciclastic sediments and their application to Precambrian basins. Chemical Geology, 355, 117–133.

    Article  Google Scholar 

  • Verma, S. P., & Armstrong-Altrin, J. S. (2016). Geochemical discrimination of siliciclastic sediments from active and passive margin settings. Sedimentary Geology, 332, 1–12.

    Article  Google Scholar 

  • Verma, S. P., & Díaz-González, L. (2012). Application of the discordant outlier detection and separation system in the geosciences. International Geology Review, 54, 593–614.

    Article  Google Scholar 

  • Verma, S. P., & Quiroz-Ruiz, A. (2006a). Critical values for six Dixon tests for outliers in normal samples up to sizes 100, and applications in science and engineering. Revista Mexicana de Ciencias Geológicas, 23, 133–161.

    Google Scholar 

  • Verma, S. P., & Quiroz-Ruiz, A. (2006b). Critical values for 22 discordancy test variants for outliers in normal samples up to sizes 100, and applications in science and engineering. Revista Mexicana de Ciencias Geológicas, 23, 302–319.

    Google Scholar 

  • Verma, S. P., & Rivera-Gómez, M. A. (2013). Computer programs for the classification and nomenclature of igneous rocks. Episodes, 36, 115–124.

    Google Scholar 

  • Verma, S. P., & Rivera-Gómez, M. A. (2017). Transformed major element based multidimensional classification of altered volcanic rocks. Episodes, 40, 295–303.

    Article  Google Scholar 

  • Verma, S. P., & Verma, S. K. (2013). First 15 probability-based multi-dimensional discrimination diagrams for intermediate magmas and their robustness against post-emplacement compositional changes and petrogenetic processes. Turkish Journal of Earth Sciences, 22, 931–995.

    Article  Google Scholar 

  • Verma, S. P., Torres-Alvarado, I. S., & Sotelo-Rodríguez, Z. T. (2002). SINCLAS: Standard igneous norm and volcanic rock classification system. Computers & Geosciences, 28, 711–715.

    Article  Google Scholar 

  • Verma, S. P., Torres-Alvarado, I. S., & Velasco-Tapia, F. (2003). A revised CIPW norm. Schweizerische Mineralogische und Petrographische Mitteilungen, 83, 197–216.

    Google Scholar 

  • Verma, S. P., Guevara, M., & Agrawal, S. (2006a). Discriminating four tectonic settings: Five new geochemical diagrams for basic and ultrabasic volcanic rocks based on log-ratio transformation of major-element data. Journal of Earth System Science, 115, 485–528.

    Article  Google Scholar 

  • Verma, S. P., Díaz-González, L., Sánchez-Upton, P., & Santoyo, E. (2006b). OYNYL: A new computer program for ordinary, York, and New York least-squares linear regressions. WSEAS Transactions on Environment and Development, 2, 997–1002.

    Google Scholar 

  • Verma, S. P., Díaz-González, L., & González-Ramírez, R. (2009). Relative efficiency of single-outlier discordancy tests for processing geochemical data on reference materials and application to instrumental calibration by a weighted least-squares linear regression model. Geostandards and Geoanalytical Research, 33, 29–49.

    Article  Google Scholar 

  • Verma, S. P., Rodríguez-Ríos, R., & González-Ramírez, R. (2010). Statistical evaluation of classification diagrams for altered igneous rocks. Turkish Journal of Earth Sciences, 19, 239–265.

    Google Scholar 

  • Verma, S. P., Pandarinath, K., Verma, S. K., & Agrawal, S. (2013). Fifteen new discriminant-function-based multi-dimensional robust diagrams for acid rocks and their application to Precambrian rocks. Lithos, 168–169, 113–123.

    Article  Google Scholar 

  • Verma, S. P., Cruz-Huicochea, R., Díaz-González, L., & Verma, S. K. (2015). A new computer program TecDIA for multidimensional tectonic discrimination of intermediate and acid magmas and its application to the Bohemian Massif, Czech Republic. Journal of Geosciences, 60, 203–218.

    Article  Google Scholar 

  • Verma, S. P., Rivera-Gómez, M. A., Díaz-González, L., & Quiroz-Ruiz, A. (2016). Log-ratio transformed major-element based multidimensional classification for altered high-Mg igneous rocks. Geochemistry, Geophysics, Geosystems, 17, 4955–4972.

    Article  Google Scholar 

  • Verma, S. K., Quiroz-Ruiz, A., & Armstrong-Altrin, J. A. (2017). Multidimensional classification of magma types for altered igneous rocks and application to their tectonomagmatic discrimination and igneous provenance of siliciclastic sediments. Lithos, 278, 321–330.

    Article  Google Scholar 

  • Verma, S. P., Verma, S. K., Rivera-Gómez, M. A., Torres-Sánchez, D., Díaz-González, L., Amezcua-Valdez, A., et al. (2018). Statistically coherent calibration of X-ray fluorescence spectrometry for major elements in rocks and minerals. Journal of Spectroscopy, 2018, 13, Article ID 5837214. https://doi.org/10.1155/2018/5837214.

    Article  Google Scholar 

  • Verma, S. P., Rosales-Rivera, M., Rivera-Gómez, M. A., & Verma, S. K. (2019a). Comparison of matrix-effect corrections for ordinary and uncertainty weighted linear regressions and determination of major element mean concentrations and total uncertainties of 62 international geochemical reference materials from wavelength-dispersive X-ray fluorescence spectrometry. In Colloquium Spectroscopicum Internationale XLI (CSI XLI) and I Latin-American Meeting on Laser Induced Breakdown Spectroscopy (I LAMLIBS). Mexico City.

    Google Scholar 

  • Verma, S. P., Díaz-González, L., & Rivera-Gómez, M. A. (2019b). New multidimensional classification scheme of altered igneous rocks from performance comparison of isometric and modified log-ratio transformations of major elements. Geochemical Transactions, submitted.

    Google Scholar 

  • Weltje, G. J. (2006). Ternary sandstone composition and provenance: An evaluation of the ‘Dickinson model’. In A. Buccianti, G. Mateu-Figueras, & V. Pawlowsky-Glahn (Eds.), Compositional data analysis in the geosciences: From theory to practice (pp. 79–99). London: The Geological Society of London.

    Google Scholar 

  • Wilks, S. S. (1963). Multivariate statistical outliers. Sankhya, 25, 407–426.

    Google Scholar 

  • Yang, Z.-F., Li, J., Jiang, Q.-B., Xu, F., Guo, S.-Y., Li, Y., & Zhang, J. (2019). Using major element logratios to recognize compositional patterns of basalt: Implications for source lithological and compositional heterogeneities. Journal of Geophysical Research Solid Earth, 124. https://doi.org/10.1029/2018jb016145.

    Google Scholar 

  • Young, D. A. (1998). N. L. Bowen and crystallization-differentiation: The evolution of a theory. Washington, DC: Mineralogical Society of America.

    Google Scholar 

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Verma, S.P. (2020). Multidimensional Techniques for Compositional Data Analysis. In: Road from Geochemistry to Geochemometrics. Springer, Singapore. https://doi.org/10.1007/978-981-13-9278-8_11

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