R: Import or export rNMR data tables

import {rNMR}

R Documentation

Import or export rNMR data tables

Description

Functions for importing and exporting peak lists, ROI tables, and ROI summaries.

Usage

import(object, parent=NULL)
export(object, parent=NULL)

Arguments

`object`	optional character string argument giving the name of the rNMR object to import/export, either 'ROI table', 'ROI summary', or 'Peak list'.
`parent`	optional Tk toplevel object to set as a parent window for the newly created dialog. If provided, the dialog will appear near its parent and will bring the parent toplevel object to the front. This is particularly useful for displaying message or error dialogs in response to user interactions within rNMR GUIs.

Details

The import and export functions load or save tab delimited text files with the formats detailed below.

ROI tables detail the existing set of ROIs. ROI tables must contain the following seven columns:

Name - character value, the names of the ROIs.
w2_downfield - numeric, the w2 downfield shift boundary for the ROI.
w2_upfield - numeric, the w2 upfield shift boundary for the ROI.
w1_downfield - numeric, the w1 downfield shift boundary for the ROI.
w1_upfield - numeric, the w1 upfield shift boundary for the ROI.
ACTIVE - logical, TRUE indicates that the ROI is active (selected).
nDim - numeric, either 1 or 2 indicating the number of dimensions for the spectrum in which the ROI was originally designated.

See roi for more information on creating ROIs.

ROI summaries extract data from existing ROIs. Each row in a summary represents data from a single file. The columns in an ROI summary are defined as follows:

FILE - character string, file names for the spectra used in generating the summary.
ROI name - numeric, each additional column contains the name of an ROI (a character string containing no spaces) used in generating the summary with entries containing data extracted from each spectra included in the summary.

See rSum for more information on generating ROI summaries.

Peak lists contain information on peaks picked in a particular spectrum and must contain the following columns:

Index - numeric, a unique identifier for the peak.
w1 - numeric, chemical shift in the indirect dimension for the peak.
w2 - numeric, chemical shift in the direct dimension for the peak.
Height - numeric, the height associated with the peak.
Assignment - character, a label for the peak.

Additional columns may be included but will not be evaluated by rNMR. Only the "w2" and "w1" columns need to be included when importing peak tables. See pp for more information on generating peak lists.

Author(s)