Match lipid molecules using MS1 precursor mass

Match lipid molecules using MS1 precursor mass

match_ms1(features, libs, mz_tol = 0.025)

Arguments

features	two column dataframe, m/z and RT
libs	Which libraries to match against. Should be the output of [get_lib] or [create_lib]
mz_tol	M/Z tolerance for matching, in Da. Default 0.025 Da.

Value

The input dataframe with additional column

Examples

features_file <- system.file("extdata", "features.csv", package = "lipID")
features <- readr::read_csv(features_file)
#> Parsed with column specification:
#> cols(
#>   mz = col_double(),
#>   rt = col_double(),
#>   Sample1 = col_double(),
#>   Sample2 = col_double(),
#>   Sample3 = col_double(),
#>   Sample4 = col_double(),
#>   Sample5 = col_double(),
#>   Sample6 = col_double()
#> )
head(features)
#> # A tibble: 6 x 8
#>      mz    rt   Sample1   Sample2  Sample3  Sample4   Sample5   Sample6
#>   <dbl> <dbl>     <dbl>     <dbl>    <dbl>    <dbl>     <dbl>     <dbl>
#> 1  623.  36.6 11538991  31417167  1721597. 26270387   240068. 146196506
#> 2  649.  37.1  3026293.  4228799  2539904   4811817 34383605    1173481
#> 3  651.  38.1  2715640     71834. 1390301   4208460 18656983   15282626
#> 4  679.  26.9    78211.   942846.  402485. 11245291  2873644.   2362536
#> 5  691.  30.4  3210293   1832204   910287. 29621351   753207.   2049241
#> 6  691.  30.6  7495133.  3902430  8532539.  9627881 27338627    2198889
libs <- get_libs()

ms1_annotation <- match_ms1(features, libs)
#> Joining, by = c("mz", "rt")
head(ms1_annotation)
#> # A tibble: 6 x 12
#>      mz    rt Sample1 Sample2 Sample3 Sample4 Sample5 Sample6 file  class_name
#>   <dbl> <dbl>   <dbl>   <dbl>   <dbl>   <dbl>   <dbl>   <dbl> <chr> <chr>     
#> 1  623.  36.6  1.15e7  3.14e7  1.72e6  2.63e7 240068.  1.46e8 Cer_… Backbone:…
#> 2  623.  36.6  1.15e7  3.14e7  1.72e6  2.63e7 240068.  1.46e8 Cer_… Backbone:…
#> 3  623.  36.6  1.15e7  3.14e7  1.72e6  2.63e7 240068.  1.46e8 Cer_… Backbone:…
#> 4  623.  36.6  1.15e7  3.14e7  1.72e6  2.63e7 240068.  1.46e8 Cer_… Backbone:…
#> 5  623.  36.6  1.15e7  3.14e7  1.72e6  2.63e7 240068.  1.46e8 Cer_… Backbone:…
#> 6  623.  36.6  1.15e7  3.14e7  1.72e6  2.63e7 240068.  1.46e8 Cer_… Backbone:…
#> # … with 2 more variables: name <chr>, prec_mz <dbl>