Interface to apply score-integration framework to new data

[bachi55]

Design of an interface able to process a list of MS-features, with

• retention times (RTs)
• precursor ion mass (MS1)
• (optional) fragmentation spectra (MS2)
• (optional) molecular candidate list

and output ranked candidate lists using the MS and RT information.

First steps:

• Which input to expect: MS2 (which format), mzXML (more raw format), ...?
• Outline different pipelines, e.g.
  • Data -> SIRIUS -(rest api)-> Score integration -> Output
  • Data -> matchms -> Score integration -> Output
• Evaluate the potential of OpenMS (+ KNIME)