getPIC: Extract PICs from a LC-MS raw object based on m/z difference.

In hcji/KPIC2: Mass Spectrometry-Based Metabolomics Using Pure Ion Chromatograms

Extract PICs from a LC-MS raw object based on m/z difference.

Description

This method bases on the extension of mass trace depending on the m/z difference. The tolerence is described via mean and variance.

Usage

getPIC(raw, level, mztol = 0.1, gap = 3, width = 5, min_snr = 4, ...)

Arguments

raw	Raw LC-MS data object obtained by LoadData function.
level	Mass traces are only retained if their maximum values are over level.
mztol	The initial m/z tolerence.
gap	The number of gap points of a mass trace.
width	The minimum length of a mass trace.
min_snr	Minimum signal to noise ratio.
...	No use at present.

Value

a LIST of:

scantime	The retention time of each scan.
pics	The extracted mass trace.
peaks	The detected peak of each mass trace.

See Also

getPIC.kmeans

hcji/KPIC2 documentation built on Aug. 23, 2022, 1:42 p.m.