tests/testthat/test_adducts.R

In cliqueMS: Annotation of Isotopes, Adducts and Fragmentation Adducts for in-Source LC/MS Metabolomics Data

context("Find annotation")

isotopes <- getIsotopes(ex.cliqueGroups)
adducts <- getAnnotation(isotopes, positive.adinfo, "positive")

test_that("This features are correct adducts", {
    expect_identical(adducts$peaklist$an1[132], "[M+H]+")
    expect_identical(adducts$peaklist$an1[143], "[M+Na]+")
    expect_identical(adducts$peaklist$an1[241], "[M+K]+")
})