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Jens Krüger and Oliver Kohlbacher (2016)

Containerization and wrapping of a mass spectra prediction workflow

Preprint.

Practical experiences are reported about implementing a workflow for the prediction of mass spectra. QCEIMS is used to simulate the fragmentation trajectories consequently leading to predicted mass spectra for small molecules, such as metabolites. The individual calculations are embedded into UNICORE workflow nodes using Docker containerization for the applications themselves. Challenges, caveats, but also advantages are discussed, providing guidance for the deployment of a scientific protocol on high performance computing resources.