Title: Empirical modeling of compositions in chemical engineering
Authors: Khodier, Karim 
Lehner, Markus 
Sarc, Renato 
Keywords: compositional data; Simplex; amalgamation; log-ratio; Aitchison-distance
Issue Date: Dec-2020
Book Title: Proceedings of the 16th Minisymposium Verfahrenstechnik and 7th Partikelforum (TU Wien, Sept. 21/22, 2020) 
Many of the data used in chemical engineering are com­positional. When mass balance based theoretical models cannot be used, and empirical statistical modeling is ap­plied, the compositional, dependent, multivariate nature of the data must be considered. Log-ratios are a powerful approach for transforming compositional data to an uncon­strained vector space of linearly independent coordinates, allowing the application of standard statistical methods. Three of them, the additive, centered, and isometric log-ratios, as well as amalgamations, are introduced in this work, to the chemical engineering community, discussing their potentials, advantages, and possible pitfalls when using them.
URI: http://hdl.handle.net/20.500.12708/16678
DOI: 10.34726/625
Organisation: E166-02-2 - Forschungsgruppe Fluiddynamische Simulation (CFD) 
License: CC BY 4.0 CC BY 4.0
Publication Type: Inproceedings
Appears in Collections:Conference Paper

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