Python in Chemistry

Learning Python and Exploring Chemical Concepts using Jupyter Notebooks

Data Analysis with Jupyter Notebooks

Below are links to a series of Jupyter notebooks that are used for the 1st year Bath Chemistry “Data Analysis with Jupyter Notebooks” lab exercise. These notebooks work through:

  • an introduction to Jupyter notebooks and the Jupyter Notebook application;
  • performing simple calculations, and using the math module;
  • working with variables;
  • different data types: integers and floats, strings, lists, and numpy arrays;
  • plotting data with matplotlib;
  • basic data analysis and statistics with numpy.

The simplest way to work with these notebooks is using Binder. If you prefer, you can download them in turn, and open them using your Jupyter Notebook application. If you have never used Jupyter before, the easiest way to install this is using Anaconda, which you can download here. There are instructions for launching Anaconda and opening Jupyter notebook files in our Welcome post.

If you are not using Anaconda to run the Jupyter Notebook application, you will need to check that you have the following modules installed: numpy, scipy, matplotlib. If you are using Anaconda, these packages should be installed as standard.

  1. Tutorial 1
  2. Tutorial 2
  3. Tutorial 3
  4. Tutorial 4
  5. Tutorial 5

To download a notebook, right click and select the “Save” or “Download” option. Or you can open the link, and select “Save As…” from your browser menu.

Or you can run the notebooks in your browser using Binder.