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RECETOX / recetox-xMSannotator

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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october: Create a comparison of the table with isotopes from `main` and `master` and write adapter function #67

Closed hechth closed 2 years ago

hechth commented 2 years ago

The annotation tables with isotope information from main and master branch have to be compared to find out which information has to be added in oder to use the table from main for the chemscore computation borrowed from master.

Basically, we also need a comparison of the table which was created using the add_isotopic_peaks function for all chemical IDs.

maximskorik commented 2 years ago
An example table of a single annotation produced by add_isotopic_peaks function from master: Module_RTclust mz time MatchCategory theoretical.mz chemical_ID Name Formula MonoisotopicMass Adduct ISgroup time.y mean_int_vec MD
10_1 288,12145 379,2 - - Formula_2207 N-Phenylacetylphenylalanine C17H17NO3_[+5] - M+H_[+4] ISgroup_10_279_13 379,2 1,47E+07 0,12145
10_1 284,12795 379,4 Unique 284,12812 Formula_2207 N-Phenylacetylphenylalanine C17H17NO3 283,1208434 M+H ISgroup_10_279_13 379,4 2,15E+08 0,128
An output table of main isotopes detection when run on single annotation (detect_isotopic_peaks function): peak mz rt mean_intensity module rt_cluster mass_defect mass_number_difference compound adduct molecular_formula
242 271,1291801 733,5555781 3,57E+07 12 20 13 1 12936 M+H C14H20ClNO2
243 272,1230806 728,9514986 8,89E+07 12 20 13 2 12936 M+H C14H20ClNO2
hechth commented 2 years ago

That's a good starting point for some form of adapter that converts the information.