Parse lipid names to return a data.frame containing lipid class, chain length and unsaturation. Lipids should follow the pattern 'class xx:x/yy:y', with class referring to the abbreviated lipid class, xx:x as the composition of the first chain and yy:y as the second chain. Alternatively, lipids can be supplied following the pattern 'class zz:z', where zz:z indicates the combined chain length and unsaturation information.

annotate_lipids(molecules, no_match = c("warn", "remove", "ignore"))

Arguments

molecules

A character vector containing lipid molecule names.

no_match

How to handle lipids that cannot be parsed? Default is to give warnings.

Value

A data.frame with lipid annotations as columns. Input lipid names are given in a column named "Molecule".

Examples

lipid_list <- c( "Lyso PE 18:1(d7)", "PE(32:0)", "Cer(d18:0/C22:0)", "TG(16:0/18:1/18:1)" ) annotate_lipids(lipid_list)
#> # A tibble: 4 x 21 #> Molecule clean_name ambig not_matched istd class_stub chain1 l_1 s_1 #> <chr> <chr> <lgl> <lgl> <lgl> <chr> <chr> <int> <int> #> 1 Lyso PE… LPE 18:1(… FALSE FALSE TRUE LPE 18:1 18 1 #> 2 PE(32:0) PE 32:0 FALSE FALSE FALSE PE 32:0 32 0 #> 3 Cer(d18… Cer 18:0/… FALSE FALSE FALSE Cer 18:0 18 0 #> 4 TG(16:0… TG 16:0/1… FALSE FALSE FALSE TG 16:0 16 0 #> # … with 12 more variables: chain2 <chr>, l_2 <int>, s_2 <int>, chain3 <chr>, #> # l_3 <int>, s_3 <int>, chain4 <chr>, l_4 <lgl>, s_4 <lgl>, total_cl <int>, #> # total_cs <int>, Class <chr>