DATA ANALYSIS PACKAGE GUIDE

DataAnalysis Package

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.

Below you can find an overview over the basic functions provided by the package and links to their detailed documentation.

Reference Reference

Data processing & uncertainty propagation

DataTable — Extends the Dataset type with several features

DVEvaluate — Propagation of uncertainties in DV and NDV values using linearizations

EffectiveVarianceFit — Effective variance fit using uncertainties in all variables

MCEvaluate — Propagation of uncertainties in NDV values using Monte Carlo simulations

MonteCarloSimulation — Analysis of uncertainties using Monte Carlo simulations

$UsePlusMinusForm ▪ ColNames ▪ DV ▪ DVMeans ▪ DVSEs ▪ FV ▪ FoldValues ▪ GroupByKey ▪ IV ▪ JoinT ▪ KeyExcept ▪ KeyFind ▪ MeanAndStandardDeviation ▪ MeanAndStandardError ▪ NDV ▪ NK ▪ NV ▪ NumericDVQ ▪ PartitionAssociation ▪ QueryTo ▪ ReplaceDatum ▪ ToArray

Plotting

DTPlot — Plots from DataTable objects

Fig — Creates a data figure using the SciDraw package

FigColumn — Creates a data plot column using the SciDraw package

FigGrid — Creates a data plot grid using the SciDraw package

SciDrawPlot — Creates a data plot using the SciDraw package

Compositional analysis

CalibrateCompositionalData — Processes chemical analyses & calibrates the data

CalibrationPlot — Plots the calibration curves for chemical analyses

ImportDataTable — Import data from special formats

SSBCalculateCalibrationFit — Processes Sample-Standard-Bracketing analyses

SSBCalculateMeanRatios — Processes Sample-Standard-Bracketing analyses

SSBCalculateDeltas — Processes Sample-Standard-Bracketing analyses

SSBSubstractBlanks — Processes Sample-Standard-Bracketing analyses

RemoveNonDetectableValues

(Geo)Chemical calculations

ConvertComps — Convert chemical compositions to a different set of component

MassFractionToMolality — Convert mass fractions to molalities

MassToMoles — Convert masses to moles

MinFormulaCations — Calculate mineral formulas

MolalityToMassFraction — Convert molalities to mass fractions

MolarMass — Get molar mass for a chemical species

MolesToMass — Convert moles to masses

RegisterComp — Register a chemical component for later use

RegisterOxide — Register an oxide for later use

ChemElementName ▪ MassFractionTomMolality ▪ MolalityToPpm ▪ PpmToMolality ▪ PpmTomMolality

PHREEQC

PHREEQC is a computer program created by the USGS for thermodynamic and kinetic calculations with aqueous solutionss and minerals. The DataAnalysis package allows to run PHREEQC scripts from within Mathematica.

PhreeqcCloseLink — Close a link to PHREEQC

PhreeqcLoadDB — Load a PHREEQC database file

PhreeqcOpenLink — Open a link to PHREEQC

PhreeqcRunFile — Run a file as PHREEQC script

PhreeqcRunString — Run a string as PHREEQC script