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Studies in stoichiometry with compositional data

Geochemical data that is derived from the whole or partial analysis of various geologic materials represent a composition of mineralogies or solute species. Minerals are composed of structured relationships between cations and anions which, through atomic and molecular forces, keep the elements bound in specific configurations. The chemical compositions of minerals have specific relationships that are governed by these molecular controls. In the case of olivine, there is a well-defined relationship between Mn-Fe-Mg with Si. Balances between the principal elements defining olivine composition and other significant constituents in the composition (Al, Ti) have been defined, resulting in a near-linear relationship between the logarithmic relative proportion of Si versus (MgMnFe) and Mg versus (MnFe), which is typically described but poorly illustrated in the simplex. The present contribution corresponds to ongoing research, which attempts to relate stoichiometry and geochemical data using compositional geometry. We describe here the approach by which stoichiometric relationships based on mineralogical constraints can be accounted for in the space of simplicial coordinates using olivines as an example. Further examples for other mineral types (plagioclases and more complex minerals such as clays) are needed. Issues that remain to be dealt with include the reduction of a bulk chemical composition of a rock comprised of several minerals from which appropriate balances can be used to describe the composition in a realistic mineralogical framework. The overall objective of our research is to answer the question: In the cases where the mineralogy is unknown, are there suitable proxies that can be substituted? Kew words: Aitchison geometry, balances, mineral composition, oxides

Geologische Vereinigung; Institut d’Estadística de Catalunya; International Association for Mathematical Geology; Càtedra Lluís Santaló d’Aplicacions de la Matemàtica; Generalitat de Catalunya, Departament d’Innovació, Universitats i Recerca; Ministerio de Educación y Ciencia; Ingenio 2010.

Universitat de Girona. Departament d’Informàtica i Matemàtica Aplicada

Manager: Daunis i Estadella, Josep
Martín Fernández, Josep Antoni
Other contributions: Universitat de Girona. Departament d’Informàtica i Matemàtica Aplicada
Author: Grunsky, Eric C.
Kjarsgaard, Bruce A.
Egozcue, Juan José
Pawlowsky-Glahn, Vera
Thió i Fernández de Henestrosa, Santiago
Date: 2008 May 28
Abstract: Geochemical data that is derived from the whole or partial analysis of various geologic materials represent a composition of mineralogies or solute species. Minerals are composed of structured relationships between cations and anions which, through atomic and molecular forces, keep the elements bound in specific configurations. The chemical compositions of minerals have specific relationships that are governed by these molecular controls. In the case of olivine, there is a well-defined relationship between Mn-Fe-Mg with Si. Balances between the principal elements defining olivine composition and other significant constituents in the composition (Al, Ti) have been defined, resulting in a near-linear relationship between the logarithmic relative proportion of Si versus (MgMnFe) and Mg versus (MnFe), which is typically described but poorly illustrated in the simplex. The present contribution corresponds to ongoing research, which attempts to relate stoichiometry and geochemical data using compositional geometry. We describe here the approach by which stoichiometric relationships based on mineralogical constraints can be accounted for in the space of simplicial coordinates using olivines as an example. Further examples for other mineral types (plagioclases and more complex minerals such as clays) are needed. Issues that remain to be dealt with include the reduction of a bulk chemical composition of a rock comprised of several minerals from which appropriate balances can be used to describe the composition in a realistic mineralogical framework. The overall objective of our research is to answer the question: In the cases where the mineralogy is unknown, are there suitable proxies that can be substituted? Kew words: Aitchison geometry, balances, mineral composition, oxides
Geologische Vereinigung; Institut d’Estadística de Catalunya; International Association for Mathematical Geology; Càtedra Lluís Santaló d’Aplicacions de la Matemàtica; Generalitat de Catalunya, Departament d’Innovació, Universitats i Recerca; Ministerio de Educación y Ciencia; Ingenio 2010.
Format: application/pdf
Citation: ’Studies in stoichiometry with compositional data’ a CODAWORK’08. Girona: La Universitat, 2008 [consulta: 13 maig 2008]. Necessita Adobe Acrobat. Disponible a Internet a: http://hdl.handle.net/10256/730
Document access: http://hdl.handle.net/10256/730
Language: eng
Publisher: Universitat de Girona. Departament d’Informàtica i Matemàtica Aplicada
Rights: Tots els drets reservats
Subject: Geometria d’Aitchison
Mineralogia -- Mètodes estadístics
Title: Studies in stoichiometry with compositional data
Type: info:eu-repo/semantics/conferenceObject
Repository: DUGiDocs

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