IODA MS

This repository will help accomplish two things:

1. Feature Detection using TOPPAS/OPENMS
2. Create an exclusion list for the QExactive Mass Spectrometer

Running on your own data

We can run this on Binder, click it below

You will need to do two things:

1. Open IODA_TOPPAS_mztab_generation.ipynb to run the feature finding to create the mztab file
2. Open IODA_exclusion_from_mztab.ipyn to create the exclusion file to download

Testing

Unit tests are run using github actions. To run them manually:

make test-unit

The actual tests are in the test directory.