detect_referencing_error: Automated Referencing Error Detection Using Bayesian...
In atfrank/nmR: Functions for the Analysis and Comparison of NMR Data

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

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detect_referencing_error(observed_chemical_shifts,
  computed_chemical_shifts, residue_and_nucleus_based = FALSE,
  verbose = FALSE)

`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
`residue_and_nucleus_based`	if TRUE, both residue type and nucleus are considered when detecting errors. Default considers only nucleus type
`verbose`	if TRUE, print progress log from MCMCpack. Default is FALSE

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detect_referencing_error(observed_chemical_shifts, computed_chemical_shifts, residue_and_nucleus_based=TRUE)
detect_referencing_error(observed_chemical_shifts, computed_chemical_shifts, residue_and_nucleus_based=FALSE)