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API Reference: Ion Selection

main_logic

Core function for ion selection.

Parameters

  • msp_file_path (str): Path to the input MSP file.
  • output_directory (str): Directory to save the output files.
  • mz_min (int): Minimum m/z value.
  • mz_max (int): Maximum m/z value.
  • rt_window (float): Retention time window.
  • min_ion_intensity_percent (float): Minimum ion intensity percentage.
  • min_ion_num (int): Minimum number of ions.
  • prefer_mz_threshold (int): Preferred m/z threshold.
  • similarity_threshold (float): Similarity threshold.
  • fr_factor (float): FR factor.
  • retention_time_max (float): Maximum retention time.

Example

from wtv.ion_selection import main

main(
    msp_file_path="input.msp",
    output_directory="output",
    mz_min=35,
    mz_max=400,
    rt_window=2.00,
    min_ion_intensity_percent=7,
    min_ion_num=2,
    prefer_mz_threshold=60,
    similarity_threshold=0.85,
    fr_factor=2.0,
    retention_time_max=68.80,
)