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Create uptake dataset for multiple states

create_uptake_dataset.Rd

Calculates deuterium uptake values for selected biological states in multiple time points of measurements.

Usage

create_uptake_dataset(
  dat,
  protein = unique(dat[["Protein"]])[1],
  states = unique(dat[["State"]]),
  time_0 = min(dat[["Exposure"]]),
  time_100 = max(dat[["Exposure"]]),
  deut_part = 0.9
)

Arguments

dat

data imported by the read_hdx function.

protein

chosen protein.

states

list of biological states for chosen protein.

time_0

minimal exchange control time point of measurement [min].

time_100

maximal exchange control time point of measurement [min].

deut_part

deuterium percentage in solution used in experiment, value from range [0, 1].

Value

a data.frame object.

Details

Function create_uptake_dataset generates a dataset with deuterium uptake values in different forms. For each peptide in chosen protein in chosen states for time points of measurement between minimal and maximal control time points of measurement deuterium uptake, fractional deuterium uptake with respect to controls or theoretical tabular values are calculated, with combined and propagated uncertainty. Each peptide has an ID, based on its start position. This function is a wrapper for create_state_uptake_dataset but for multiple states. The output of this function can be presented in a form of comparison plot.

See also

read_hdx calculate_state_uptake create_state_uptake_dataset

Examples

uptake_dat <- create_uptake_dataset(alpha_dat, states = c("Alpha_KSCN", "ALPHA_Gamma"))
head(uptake_dat)
#>     Protein    Sequence Exposure Start End      State MaxUptake Modification
#> 1 db_eEF1Ba GFGDLKSPAGL    0.167     1  11 Alpha_KSCN         9           NA
#> 2 db_eEF1Ba  FGDLKSPAGL    0.167     2  11 Alpha_KSCN         8           NA
#> 3 db_eEF1Ba   GDLKSPAGL    0.167     3  11 Alpha_KSCN         7           NA
#> 4 db_eEF1Ba      LKSPAG    0.167     5  10 Alpha_KSCN         4           NA
#> 5 db_eEF1Ba     LKSPAGL    0.167     5  11 Alpha_KSCN         5           NA
#> 6 db_eEF1Ba      AGLQVL    0.167     9  14 Alpha_KSCN         5           NA
#>   frac_deut_uptake err_frac_deut_uptake deut_uptake err_deut_uptake
#> 1         32.40425            1.1841232    1.760438      0.06314206
#> 2         74.06056            0.7801511    3.206041      0.02733533
#> 3         75.44149            1.1145377    3.383123      0.04574589
#> 4         69.12906            1.2950988    1.912019      0.03567309
#> 5         69.60422            1.2252841    2.172923      0.03819919
#> 6         31.23305            0.6744664    1.094601      0.01974822
#>   theo_frac_deut_uptake err_theo_frac_deut_uptake theo_deut_uptake
#> 1             18.504430                 0.7739003        1.5097652
#> 2             43.524594                 0.3769147        3.1565736
#> 3             47.817653                 0.7208798        3.0344326
#> 4             35.241663                 0.9837608        1.2779315
#> 5             38.173687                 0.8427387        1.7303155
#> 6              9.768406                 0.4356792        0.4427769
#>   err_theo_deut_uptake Med_Sequence
#> 1           0.06314206          6.0
#> 2           0.02733533          6.5
#> 3           0.04574589          7.0
#> 4           0.03567309          7.5
#> 5           0.03819919          8.0
#> 6           0.01974822         11.5