read_Bruker_files_2d: Read Bruker processed 2D spectra.

Description Usage Arguments Value

View source: R/read_NMR_spectra.R

Description

This functions reads a directory containing directories where each one corresponds to a bruker 2D spectrum directory. A CSV file with the names of the samples and to which bruker 2D spectrum directory (directory name) they correspond to should be given, unless directories' names correspond to the samples names.

Usage

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read_Bruker_files_2d(bruker_directory, metadata_file=NULL,
                     m.header_col=T, m.header_row=T, m.sep=",",
                     samples.names=NULL, zipped=T,
                     description="", label.x="ppm", 
                     label.y = "ppm", label.values="intensity")

Arguments

bruker_directory

Path of the directory with all the directories of the bruker 2D spectra.

metadata_file

Path of the metadata file.

m.header_col

Boolean value indicating if the metadata CSV file contains a header column with the name of the metadata variables.

m.header_row

Boolean value indicating if the metadata CSV file contains a header row with the name of the samples.

m.sep

The separator character of the metadata file.

samples.names

CSV file where the first column represents the samples names and in the second column the names of the spectra directories to which they correspond. If NULL, it will be considered that the directories names are the samples names (it has to be the same names that appear in the metadata file).

zipped

Boolean value indicating if the spectra directories are zipped or not.

description

A short text describing the dataset.

label.x

The label for the x values.

label.y

The label for the y values.

label.values

The label for the pairs' (x,y) variables.

Value

Returns a list representing a 2D dataset for specmine:

data

A list of matrices where each matrix matches one 2D spectra.

type

The type of the data in the dataset.

description

A short text describing the dataset.

metadata

A dataframe with the metadata variables.

F1_ppm

The ppm values regarding indirect dimension.

F2_ppm

The ppm values regarding direct dimension.

labels

A list of vectors for the x, y and pairs'(x,y) values.


specmine documentation built on Sept. 21, 2021, 5:06 p.m.