correct_referencing_error: Correct Referencing Errors

In atfrank/nmR: Functions for the Analysis and Comparison of NMR Data

Description

This function allows user to detect potential referencing errors by comparing observed and computed chemical shifts

Usage

correct_referencing_error(observed_chemical_shifts,
  computed_chemical_shifts, ratio_mean_sd = 3, threshold = -2,
  verbose = FALSE)

Arguments

observed_chemical_shifts	observed chemical shift dataframe. Should contain field: resname, resid, nucleus, expCS
computed_chemical_shifts	observed chemical shift dataframe. Should contain field: resname, resid, nucleus, predCS
ratio_mean_sd	ratio of mean to sd of the error.
threshold	cutoff to use for identifying systematic errors.
verbose	if TRUE, print progress log from MCMCpack. Default is FALSE

Examples

correct_referencing_error(observed_chemical_shifts, computed_chemical_shifts)

atfrank/nmR documentation built on May 10, 2019, 2:09 p.m.