retdb: figure out how to handle diastereomers

stanstrup / PredRet

Shiny app for retention time prediction

GNU General Public License v2.0

9 stars 6 forks source link

retdb: figure out how to handle diastereomers #15

Open stanstrup opened 10 years ago

stanstrup commented 10 years ago

Right now stereo-chemistry is disregarded and the mean of the rts of isomers is used in the modelling step. Thus the different in rt between diastereomers is disregarded.

stanstrup commented 9 years ago

Best that can be done is try to detect diastereomers.