subtractMZ: Subtract MZ values based on ppm tolerance and noise ratio

In computational-metabolomics/msPurity: Automated Evaluation of Precursor Ion Purity for Mass Spectrometry Based Fragmentation in Metabolomics

Subtract MZ values based on ppm tolerance and noise ratio

Description

This function is intended for blank subtraction of mz values from two peaklists. It takes in 2 vectors of mz values and 2 coresponding vectors of Intensity values.

The second mz values are subtracted from the first set within an MZ tolerance.

However, if the mz match but the intensity is above a defined threshold then they are not subtracted

Usage

subtractMZ(mz1, mz2, i1, i2, ppm = 5, s2bthres = 10)

Arguments

mz1	vector = mz values to start with
mz2	vector = mz values to subtract
i1	vector = i values for mz1
i2	vector = i values for mz2
ppm	numeric = ppm tolerance
s2bthres	numeric = threshold for the samp2blank (i1/i2)

Value

a vector of the remaining mz values

Examples

mz1 <- c(100.001, 200.002, 300.302)
mz2 <- c(100.004, 200.003, 500.101)
i1 <- c(100, 100, 100)
i2 <- c(100, 10000, 100)

subtractMZ(mz1, mz2, i1, i2, ppm=5, s2bthres =10)

computational-metabolomics/msPurity documentation built on May 13, 2024, 7:36 p.m.