Resources
Mathematica Teaching Resources
This mathematica file calculates logarithmic species concentration as a function of pH from any number of pKa values and a given total concentration in a Sillén diagram. It also plots the mole fraction of each species as a function of pH in a separate graph. The file requires Wolfram Mathematica to run.
This mathematica file will automatically calculate the titration curve for any mono- or multiprotic acid. The pKa values, initial concentration and volume, and concentration of titrant are used as input. The species concentrations in the course of the titration are given in a second figure. The file requires Wolfram Mathematica to run.
This mathematica file will automatically calculate the titration curve for any mono- or multiprotic base. The pKa values, initial concentration and volume, and concentration of titrant are used as input. The species concentrations in the course of the titration are given in a second figure. The file requires Wolfram Mathematica to run.
Correct and plot a potentiometric calibration curve.
This mathematica file calculates activity coefficients and liquid junction potentials for a potentiometric calibration and plots the resulting calibration curve. The file requires Wolfram Mathematica to run.
Plot mass spectra from a table of data.
This mathematica file automatically outputs a quality mass spectrum on the basis of a list of values (peak intensity as a function of m/z values) obtained experimentally or from a database. In a typical workflow the data are imported first into a spreadsheet software, copied from there and pasted into mathematica. The default settings can be adjusted if needed to label the peaks appropriately.