Group m/z Values by ppm Tolerance

Groups numeric m/z values into clusters within a given ppm tolerance using MsCoreUtils::group(). NA inputs are preserved in the output (as NA group ids).

Usage

groupMz(x, ppm = 10, return.type = c("vector", "data.frame"))

Arguments

x

Numeric vector of m/z values.

ppm

Numeric scalar ppm tolerance passed to MsCoreUtils::group(). Default is 10.

return.type

Character; either "vector" (default) or "data.frame".

Value

If return.type = "vector", an integer vector of group ids the same length as x (NA where x is NA). If return.type = "data.frame", a data frame with columns mz, mz.group, mz.center (median m/z per group), mz.diff, mz.ppm, mz.width, and mz.width.ppm.

See also

MsCoreUtils::group

Examples

mz <- c(100.0000, 100.0008, 200.0000, NA, 200.0015)
groupMz(mz, ppm = 10)
#> [1]  1  1  2 NA  2
groupMz(mz, ppm = 10, return.type = "data.frame")
#> # A tibble: 5 × 7
#>      mz mz.group mz.center   mz.diff mz.ppm  mz.width mz.width.ppm
#>   <dbl>    <int>     <dbl>     <dbl>  <dbl>     <dbl>        <dbl>
#> 1  100         1      100.  0.000400   4.00  0.000800         8.00
#> 2  100.        1      100.  0.000400   4.00  0.000800         8.00
#> 3  200         2      200.  0.000750   3.75  0.00150          7.50
#> 4   NA        NA       NA  NA         NA    NA               NA   
#> 5  200.        2      200.  0.000750   3.75  0.00150          7.50