rcx_tk.alkanes

Functions

process_alkane_file(→ None)	Processes an alkane file, keeping and renaming specific columns.
process_alkanes(→ pandas.DataFrame)	Process dataframe with alkanes to fit the msdial format.

Module Contents

rcx_tk.alkanes.process_alkane_file(file_path: str, out_path: str) → None

Processes an alkane file, keeping and renaming specific columns.

Parameters:

• file_path (str) – A path to the alkane file.

• out_path (str) – A path where processed alkane file is exported.

rcx_tk.alkanes.process_alkanes(df: pandas.DataFrame, columns_to_keep: list[str] = {'Carbon number': 'carbon_number', 'RT (min)': 'rt'}) → pandas.DataFrame

Process dataframe with alkanes to fit the msdial format.

Parameters:

• df (pd.DataFrame) – Alkanes in MSDial format.

• columns_to_keep (list[str]) – List of columns to keep. Default for MSDial files.

Returns:

Transformed alkane file dataframe in format used at RCX.

Return type:

pd.DataFrame