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Pierre Millard
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README.md

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# IsoSolve notebook
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IsoSolve is a computation framework to improve isotopic coverage and consolidate isotopic measurements by MS and/or NMR. IsoSolve is available from [this repository](https://github.com/MetaSys-LISBP/IsoSolve).
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Here we provide an [Jupyter](https://jupyter.org/install.html) notebook with step-by-step examples on IsoSolve usage.
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IsoSolve can be used as a Python module that you can import directly, for instance in [Jupyter notebooks](https://test-jupyter.readthedocs.io/en/latest/install.html) or in your own software.
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We showcase IsoSolve usage with step-by-step examples in a Jupyter notebook distributed via this repository.
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If not yet done, you can install Jupyter with:
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```bash
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pip install --user jupyter
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```
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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:
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```bash
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pip install --user seaborn matplotlib
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```
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Download and unpack the notebook's [tarball](https://github.com/MetaSys-LISBP/IsoSolve_notebook/archive/main.tar.gz) and go in a shell to the notebook's directory.
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After that, you are ready to examine and execute the notebook by launching:
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```bash
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jupyter notebook IsoSolve.ipynb
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```
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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.

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