nmr_dataset: nmr_dataset (S3 class)

In sipss/AlpsNMR: Automated spectraL Processing System for NMR

nmr_dataset (S3 class)

Description

An nmr_dataset represents a set of NMR samples. It is defined as an S3 class, and it can be treated as a regular list.

Details

It currently has the following elements:

• metadata: A list of data frames. Each data frame contains metadata of a given area (acquisition parameters, preprocessing parameters, general sample information...)

• axis: A list with length equal to the dimensionality of the data. For 1D spectra it is a list with a numeric vector

• ⁠data_*⁠: Data arrays with the actual spectra. The first index represents the sample, the rest of the indices match the length of each axis. Typically data_1r is a matrix with one sample on each row and the chemical shifts in the columns.

• num_samples: The number of samples in the dataset

See Also

Functions to save and load these objects

Other AlpsNMR dataset objects: nmr_dataset_family

Examples

metadata_1D <- list(external = data.frame(NMRExperiment = c("10", "20")))
# Sample 10 and Sample 20 can have different lengths (due to different setups)
data_fields_1D <- list(data_1r = list(runif(16), runif(32)))
# Each sample has its own axis list, with one element (because this example is 1D)
axis_1D <- list(list(1:16), list(1:32))
my_1D_data <- new_nmr_dataset(metadata_1D, data_fields_1D, axis_1D)

sipss/AlpsNMR documentation built on Aug. 13, 2024, 5:11 p.m.