DataAnalysis is a free package for Wolfram Mathematica which provides functions for uncertainty propagation and extended data table operations. It also allows processing of chemical analyses of various sorts (import, calibration, ...) and the conversion of compositions between different sets of components. Furthermore, the PHREEQC software package can be run using this package, allowing thermodynamic and kinetic calculations in natural aquatic systems.

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Uncertainty propagation

Automatic forward propagation of uncertainties associated with data, using either linearizations of algebraic expressions or numerical Monte Carlo simulations.

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Data tables

The DataTable structure simplifies handling tabular data, displaying it in Excel or exporting it, and works with native Mathematica and SciDraw functions such as Dataset queries and data plots with error bars.

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Calibration of analyses

Convenient functions for the processing and calibration of compositional analyses using simple calibration curves or special methods such as the sample-standard-bracketing technique.

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Chemical calculations

Automatic transformations of compositional data between different chemical compounds, such as elements, chemical species, molecules or minerals.

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PHREEQC integration

The software PHREEQC is integrated using the IPhreeqC library, allowing the use of this geochemistry software package in Mathematica.

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Data import

The package provides functions which simplify importing analytical data of different formats, including common (MC-)ICP-MS, TIMS and AAS file formats.

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