IsoSolve notebook

IsoSolve is a computation framework to improve isotopic coverage and consolidate isotopic measurements by MS and/or NMR. IsoSolve is available from this repository.

IsoSolve can be used as a Python module that you can import directly, for instance in Jupyter notebooks or in your own software. We showcase IsoSolve usage with step-by-step examples in a Jupyter notebook distributed via this repository. We also distribute an HTML file showing the notebook’s output after execution.

Installation and usage

If not yet done, you can install Jupyter with:

pip install --user jupyter

Some dependencies are specific to our notebook, not to IsoSolve itself. If these dependencies are not already available on your system, they can be installed with:

pip install --user isosolve seaborn matplotlib

Download and unpack the notebook's tarball and go in a shell to the notebook's directory.

After that, you are ready to examine and execute the notebook by launching:

jupyter notebook IsoSolve.ipynb

The notebook will open in your web browser where in each cell you can read/modify/execute a proposed code as well as read accompanying comments.