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Interface to apply score-integration framework to new data #18

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bachi55 opened this issue Nov 9, 2020 · 0 comments
Open
3 tasks

Interface to apply score-integration framework to new data #18

bachi55 opened this issue Nov 9, 2020 · 0 comments
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enhancement New feature or request

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@bachi55
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bachi55 commented Nov 9, 2020

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)
@bachi55 bachi55 added the enhancement New feature or request label Nov 9, 2020
@bachi55 bachi55 self-assigned this Nov 9, 2020
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