This is a custom adaptation of the original version of xMSannotator. It is a complete rewrite of the original functionality, following the same program structure.
GNU General Public License v3.0
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main: Implement advanced testing for isotope computation #84
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.)
Implement parameterized testcases for isotope detection using the same peak tables as in the master branch.
This requires creating an annotation table and having the peaks clustered by module and RT. This also allows a more systematic comparison with the
masterisotope detection and creating some basic stats on isotopes detected (pos/neg ionization, +1, +2 etc.)