tests/testthat/test-to_ChemoSpec.R

In sipss/AlpsNMR: Automated spectraL Processing System for NMR

test_that("to_ChemoSpec works", {
    skip_if_not_installed("ChemoSpec")
    dir_to_demo_dataset <- system.file("dataset-demo", package = "AlpsNMR")
    dataset <- nmr_read_samples_dir(dir_to_demo_dataset)
    dataset <- nmr_interpolate_1D(dataset, axis = c(min = 1, max = 2, by = 0.002))
    Ch <- to_ChemoSpec(dataset)
    expect_true(is.list(Ch))
})

test_that("to_ChemoSpec works with a group", {
    skip_if_not_installed("ChemoSpec")
    dir_to_demo_dataset <- system.file("dataset-demo", package = "AlpsNMR")
    dataset <- nmr_read_samples_dir(dir_to_demo_dataset)
    dataset <- nmr_interpolate_1D(dataset, axis = c(min = 1, max = 2, by = 0.002))
    extra_metadata <- data.frame(
        NMRExperiment = c("10", "20", "30"),
        treatment = c("A", "B", "A")
    )
    dataset <- nmr_meta_add(dataset, extra_metadata)
    Ch <- to_ChemoSpec(dataset, group = "treatment")
    expect_true(is.list(Ch))
    xx <- ChemoSpec::sumGroups(Ch)
    expect_equal(xx$group, c("A", "B"))
    expect_equal(xx$no., c(2L, 1L))
})