Usage

This document provides quick reference for using WTV.

CLI Usage

uv run wtv-cli --msp_path input.msp --outpath output --mz_min 35 --mz_max 400

See CLI Usage for detailed documentation.

Library Usage

from pathlib import Path
from wtv.ion_selection import run_ion_selection

run_ion_selection(
    msp_file_path=Path("input.msp"),
    output_directory=Path("output"),
    mz_min=35,
    mz_max=400,
)

See Library Usage for detailed documentation.

Common Parameters

Parameter	Description	Typical Range
mz_min	Minimum m/z value	35-100
mz_max	Maximum m/z value	400-1000
rt_window	Retention window, in the units of the retention field	a few times the distance between co-eluting compounds: about 0.05-0.3 minutes, or 20-100 index units
retention_field	Field used for retention data	retention_time or retention_index
similarity_threshold	Similarity threshold	0.8-0.95
min_ion_num	Minimum ions required	2-5