Workflow automation in liquid chromatography mass spectrometry
- Author(s): Gentz, R;
- Martin, HG;
- Baidoo, E;
- Peisert, S
- et al.
Published Web Locationhttps://doi.org/10.1109/eScience.2019.00095
We describe the fully automated workflow path developed for the ingest and analysis of liquid chromatography mass spectrometry (LCMS) data. With the help of this computational workflow, we were able to replace two human work days to analyze data with two hours of unsupervised computation time. In addition, this tool also can compute confidence intervals for all its results, based on the noise level present in the data. We leverage only open source tools and libraries in this workflow.