backHX_calculations {HDXBoxeR}

Summary of backexchange summary

Description

Returns average and ranges of backexchange. Function calculates as: 1- (m100%-m0%)/N/Dfact. m0% is the non-deuterated peptide centroid mass, m100% is the maximally labeled peptide centroid mass, N is the theoretical number of backbone amides in the peptide and Dfrac is the fraction of D/H in the labeling buffer used. Function requires undeuterated and Fully deuterated sets marked in Deut.time as 0s and FD respectively.

Usage

backHX_calculations(filepath, Dfact = 0.85)

Arguments

filepath

filepath to the input file. Input file is All_results table from HDX_Examiner, where all the fields are marked for export.

Dfact

is the fraction of D/H in the labeling buffer used. Default set up to 0.85

Value

Returns summary table for backexchange.

Examples

file_nm<-system.file("extdata", "All_results_table.csv", package = "HDXBoxeR")
a<- backHX_calculations(filepath=file_nm, Dfact=0.85)