The TPC is also very good at describing collected enthalpy data. The current TPC implementation is effective in describing experimentally collected melting point data, with greater than 91% of the fitted values falling within 10% of the actual data. Additionally, the extrapolative value of the TPC is assessed by checking for consistency with underlying thermodynamic constraints. The quality of estimates is characterized according to defined counting metrics and presented for TAG subcategories. The web application is available at (under research tools) and through the AOCS Lipid Library. These estimates are compared to experimentally collected data when available.
Thermodynamics calculator app software#
The software tool, Triglyceride Property Calculator (TPC), uses a semi-empirical model to estimate the enthalpy of fusion and melting temperature for a given triglyceride based on its molecular composition and polymorphic form. In this paper, we present (1) corrections to the published model, as well as (2) a software implementation of the model for numerical assessment. To date, the most comprehensive model for predicting thermodynamic properties of pure triglycerides was presented by Wesdorp in “Liquid-multiple solid phase equilibria in fats: theory and experiments” (1990).
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