create_peaks: Peaks Generation Function

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

Description

This function allows you to convert chemical shift list to chemical shift peak table

Usage

create_peaks(cs, type = "hmqc", grouping = c("model", "resid",
  "resname"), protons = c("H1'", "H2'", "H3'", "H4'", "H5'", "H5''",
  "H2", "H5", "H6", "H8"), carbons = c("C1'", "C2'", "C3'", "C4'", "C5'",
  "C5'", "C2", "C5", "C6", "C8"))

Arguments

cs	input chemical shift dataframe. Should contain field: model, resid, nucleus, weight, and predCS
type	type of 2D spectra.
grouping	variables used to group data.
protons	vector of proton nuclei.
carbons	vector of carbon nuclei.

Examples

create_hmqc_peaks(cs)

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