This file contains the data for the paper 'In-silico Optimisation of Mass Spectrometry Fragmentation Strategies in Metabolomics.'

Folder explanations:
- supporting_files.zip contains the data used in the paper. When extracted, the following folders can be found:
    - multi-beer and multi-urine contains the data from [1] but converted to .mzML format.
    - BeerQCB contains the data we generated for the paper to compare simulated vs real Top-N fragmentation performance.
- example_data.zip contains the sample data required to run the example Jupyter notebooks from https://github.com/sdrogers/vimms/tree/master/examples.

[1] van der Hooft, Justin JJ, et al. "Unsupervised discovery and comparison of structural families across multiple samples in untargeted metabolomics." Analytical chemistry 89.14 (2017): 7569-7577.