Compute peak to peak distances — nmr_get_peak_distances • AlpsNMR

Compute peak to peak distances

nmr_get_peak_distances(peak_data, same_sample_dist_factor = 3)

Arguments

peak_data: A peak list
same_sample_dist_factor: The distance between two peaks from the same sample are set to this factor multiplied by the maximum of all the peak distances

Value

A dist object with the peak2peak distances

Examples

peak_data <- data.frame(
    NMRExperiment = c("10", "10", "20", "20"),
    peak_id = paste0("Peak", 1:4),
    ppm = c(1, 2, 1.1, 3)
)
peak2peak_dist <- nmr_get_peak_distances(peak_data)
stopifnot(abs(as.numeric(peak2peak_dist) - c(6, 0.1, 2, 0.9, 1, 6)) < 1E-8)