This function matches fragments in experimental and library spectra based on their m/z values within a given ppm tolerance. Noisy fragments are removed before matching.
ms2_match(exp.spectrum, lib.spectrum, ppm.tol = 30, mz.ppm.thr = 400)A data frame representing the experimental spectrum with columns for m/z and intensity.
A data frame representing the library spectrum with columns for m/z and intensity.
A numeric value specifying the ppm tolerance for matching fragments. Default is 30.
A numeric value for the m/z threshold. Default is 400.
A data frame with columns for library index, experimental index, library m/z, library intensity, experimental m/z, and experimental intensity.
For each fragment in the library spectrum, the function searches for a matching fragment in the experimental spectrum based on the specified ppm tolerance. Prior to matching, noisy fragments are removed from both spectra using the `remove_noise` function. The resulting data frame provides matched fragments as well as unmatched fragments from both spectra.
exp.spectrum <- data.frame(mz = 1:10, intensity = 1:10)
lib.spectrum <- data.frame(mz = 1:10, intensity = 1:10)
ms2_match(exp.spectrum, lib.spectrum)
#> Lib.index Exp.index Lib.mz Lib.intensity Exp.mz Exp.intensity
#> 1 1 1 1 1 1 1
#> 2 2 2 2 2 2 2
#> 3 3 3 3 3 3 3
#> 4 4 4 4 4 4 4
#> 5 5 5 5 5 5 5
#> 6 6 6 6 6 6 6
#> 7 7 7 7 7 7 7
#> 8 8 8 8 8 8 8
#> 9 9 9 9 9 9 9
#> 10 10 10 10 10 10 10