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

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3 tasks

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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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 added the enhancement label

bachi55 self-assigned this

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