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ElucidataInc / ElMaven

LC-MS data processing tool for large-scale metabolomics experiments.
https://resources.elucidata.io/elmaven/
GNU General Public License v2.0
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Limiting number of groups/compounds #1405

Closed pirman12 closed 3 years ago

pirman12 commented 3 years ago

I'm trying to keep this value at 1 when using the automated peak picking feature, but I keep getting numerous bookmarked rows for each metabolite.

To Reproduce Steps to reproduce the behavior:

  1. Go to 'peak detection'
  2. Click on 'limit number of groups per compound-->change to 1'
  3. Still getting numerous peaks in the book mark for each metabolites Expected behavior A clear and concise description of what you expected to happen.

Screenshots If applicable, add screenshots to help explain your problem.

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pirman12 commented 3 years ago

I realized this was due to not having RT inputted into the imported compound list.

saif-el commented 3 years ago

@pirman12 You can also limit the detection to only pick the most-suitable group per compound by setting this value to "1 best":

Screenshot 2021-05-11 at 7 32 45 AM

This feature still relies on you having provided RT for good results. Otherwise, it will choose the peak-group with the highest quality and intensity for that compound's m/z.