calculate_aggregated_uptake: Calculates aggregated deuterium uptake for one time point

In HaDeX2: Analysis and Visualisation of Hydrogen/Deuterium Exchange Mass Spectrometry Data

Calculates aggregated deuterium uptake for one time point

Description

Function aggregates the deuterium uptake values from peptide level into single-amino resolution using 'weighted approach' (defined in 'vignette("datafiles"))'. For visualization use plot_aggregated_uptake

Usage

calculate_aggregated_uptake(
  kin_dat,
  state = unique(kin_dat[["State"]])[1],
  time_t
)

Arguments

kin_dat	single state uptake data, product of e.q. create_uptake_dataset
state	state included in calculations
time_t	chosen time point

Value

a data.frame object

Examples

# disabled due to long execution time 

kin_dat <- create_uptake_dataset(alpha_dat, states = "Alpha_KSCN")
head(create_aggregated_uptake_dataset(kin_dat))

HaDeX2 documentation built on Feb. 9, 2026, 5:07 p.m.