library("tima")
copy_backbone()
go_to_cache()
prepare_libraries_rt()
unlink("data", recursive = TRUE)Prepare libraries of retention times
Description
This function prepares retention times libraries to be used for later
Usage
prepare_libraries_rt(
mgf_exp = get_params(step = "prepare_libraries_rt")\$files\$libraries\$temporal\$exp\$mgf,
mgf_is = get_params(step = "prepare_libraries_rt")\$files\$libraries\$temporal\$is\$mgf,
temp_exp = get_params(step = "prepare_libraries_rt")\$files\$libraries\$temporal\$exp\$csv,
temp_is = get_params(step = "prepare_libraries_rt")\$files\$libraries\$temporal\$is\$csv,
output_rt = get_params(step = "prepare_libraries_rt")\$files\$libraries\$temporal\$prepared,
output_sop = get_params(step = "prepare_libraries_rt")\$files\$libraries\$sop\$prepared\$rt,
col_ik = get_params(step = "prepare_libraries_rt")\$names\$mgf\$inchikey,
col_rt = get_params(step = "prepare_libraries_rt")\$names\$mgf\$retention_time,
col_sm = get_params(step = "prepare_libraries_rt")\$names\$mgf\$smiles,
name_inchikey = get_params(step = "prepare_libraries_rt")\$names\$inchikey,
name_rt = get_params(step = "prepare_libraries_rt")\$names\$rt\$library,
name_smiles = get_params(step = "prepare_libraries_rt")\$names\$smiles,
unit_rt = get_params(step = "prepare_libraries_rt")\$units\$rt
)
Arguments
mgf_exp
|
MGF containing experimental retention times |
mgf_is
|
MGF containing in silico predicted retention times |
temp_exp
|
File containing experimental retention times |
temp_is
|
File containing in silico predicted retention times |
output_rt
|
Output retention time file |
output_sop
|
Output pseudo sop file |
col_ik
|
Name of the InChIKey in mgf |
col_rt
|
Name of the retention time in mgf |
col_sm
|
Name of the SMILES in mgf |
name_inchikey
|
Name of the InChIKey in file |
name_rt
|
Name of the retention time in file |
name_smiles
|
Name of the SMILES in file |
unit_rt
|
Unit of the retention time. Must be "seconds" or "minutes" |
Value
The path to the prepared retention time library