nmr_build_peak_table: Build a peak table from the clustered peak list

In sipss/AlpsNMR: Automated spectraL Processing System for NMR

Build a peak table from the clustered peak list

Description

Build a peak table from the clustered peak list

Usage

nmr_build_peak_table(peak_data, dataset = NULL)

Arguments

peak_data	A peak list, with the cluster column
dataset	A nmr_dataset_1D object, to get the metadata

Value

An nmr_dataset_peak_table, containing the peak table and the annotations

Examples

peak_data <- data.frame(
    NMRExperiment = c("10", "10", "20", "20"),
    peak_id = paste0("Peak", 1:4),
    ppm = c(1, 2, 1.1, 2.1),
    area = c(10, 20, 12, 22)
)
clustering_result <- nmr_peak_clustering(peak_data, num_clusters = 2)
peak_data <- clustering_result$peak_data
peak_table <- nmr_build_peak_table(peak_data)
stopifnot(ncol(peak_table) == 2)

sipss/AlpsNMR documentation built on June 29, 2023, 6:51 a.m.