search

CCMS-UCSD / GNPS_Workflows

Public Workflows at GNPS
https://gnps.ucsd.edu/
Other
52 stars 43 forks source link

[Sirius] Evaluation #178

Open mwang87 opened 5 years ago

mwang87 commented 5 years ago
Description Sirius Library Search
MSV000083825 Sirius Library Search
MSV000083083 Sirius Library Search

Our goals are to determine whether the formulas produced by Sirius are correct.

helenamrusso commented 4 years ago

It seems something went wront with the Sirius MSV000083083

helenamrusso commented 4 years ago

-> There are more than one molecular formula generated by Sirius for the same sample and number of scans.

-> In order to filter it, we are chosing the molecular formula with the higher number of "Sirius explained peaks", however, there are plenty cases that this parameter is also the same for different predicted molecular formulas.

-> MSV000083825, we had 11 matches (Sirius Molecular Formula and Library Molecular Formula) considering the multiples molecular formula. Filtering to the highest number of Sirius explained peaks, we have 9 matches