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"