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RECETOX / galaxytools

Set of Galaxy tool wrappers developed at RECETOX
MIT License
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Implement tool to generate an isotopic pattern library #427

Closed hechth closed 5 months ago

hechth commented 11 months ago

To actually match detection of isotopic peaks in the data, a tool to generate an isotopic pattern library from a compound library should be implemented. The tool should consume a table with at minimum formula and rt, ionmode and adduct and create an MSP file with all other columns in the metadata and the isotopic pattern for this formula created and converted into peaks using the adduct and ionmode information.

hechth commented 6 months ago

There should be a button to choose whether spectra from multiple adducts should be merged or separated. The mz should also be calculated for the given adducts, which also determine the ionization mode.