Match peaks

Description

Match a list of theoretical peaks to mass spectra.

Input files

• at least 1 spectra file (.mzdata | .mzdata.bz2 | .mzdata.gz | .mzdata.zip | .mzml | .mzml.bz2 | .mzml.gz | .mzml.zip | .mzxml | .mzxml.bz2 | .mzxml.gz | .mzxml.zip | .xml | .xml.bz2 | .xml.gz | .xml.zip)
• at least 1 target peaks file (.csv | .txt)

Output files

• Matches (matched-peaks.csv)

Context

Parameters

Check MS levels

Specify which levels to check

Examples: all, 1, 2, 1,2

Mass accuracy

Default: 5.0 ppm

Minimum SNR

Default: 2.0

Crop peaks lower than

Default: 0.0 %

Force target m/z decimals

Default: 4

Source code

match-peaks.rb, match-peaks.yaml (GitHub)