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main: Implement advanced testing for isotope computation #84

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hechth opened this issue Oct 30, 2021 · 0 comments
Open
4 tasks

main: Implement advanced testing for isotope computation #84

hechth opened this issue Oct 30, 2021 · 0 comments

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@hechth
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hechth commented Oct 30, 2021 •
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Implement parameterized testcases for isotope detection using the same peak tables as in the master branch.

  • batch1_neg
  • qc_matrix
  • qc_solvent
  • sourceforge

This requires creating an annotation table and having the peaks clustered by module and RT.
This also allows a more systematic comparison with the master isotope detection and creating some basic stats on isotopes detected (pos/neg ionization, +1, +2 etc.)
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@hechth