specmine (version 3.1.6)

create_2d_dataset: Create 2D dataset

Description

Creates a 2D dataset from existing objects.

Usage

create_2d_dataset(list_2d, type = "undefined", metadata = NULL, description = "", 
                  sample.names = NULL, F1 = NULL, F2 = NULL, label.x = NULL,
                  label.y = NULL, label.values = NULL)

Arguments

list_2d

A list of matrices where each matrix represents a 2D spectra from one sample.

type

Type of data: string that can be one of the following:

• 2d-nmr

metadata

Data frame with the dataset's metadata: columns represent each metadata variable and rows represent the value of the metadata for the sample.

description

String with a short description of the dataset.

sample.names

Vector with sample names, if NULL then the names of the 2D list or sequential numbers will be used.

F1

Vector of the indirect dimension' ppm values.

F2

Vector of the diret dimension' ppm values.

label.x

Label for the x axis.

label.y

Label for the y axis.

label.values

Label for the variable represented by a pair (x,y).

Value

List representing the 2D dataset:

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 labels for the x, y and pairs'(x,y) values.