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retdb: figure out how to handle diastereomers #15

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stanstrup opened this issue Jul 3, 2014 · 1 comment
Open

retdb: figure out how to handle diastereomers #15

stanstrup opened this issue Jul 3, 2014 · 1 comment
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enhancement help wanted

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@stanstrup
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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 stanstrup removed the wontfix label Aug 24, 2015
@stanstrup
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Best that can be done is try to detect diastereomers.

@stanstrup stanstrup reopened this Aug 24, 2015
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