build.homol.byMass: Build Exact Masses for Homologue Series Screening

In schymane/RChemMass: Various Cheminformatic, Curation and Mass Spectrometry Functions

Description

This builds a series of exact masses given a starting mass and a mass difference and the range n_start to n_end, adding a retention time for direct use in suspect screening. Naming is built on series_name and n_start+n.

Usage

build.homol.byMass(start_mass, mass_diff, series_name, n_start, n_end, n_adj=0, rt=15)

Arguments

start_mass	Starting mass for the series. n_start can be negative if this is a "central" mass.
mass_diff	Mass of the "building block" for the series.
series_name	Codename for the series. Short names are recommended for downstream use.
n_start	Starting number for series, if negative, mass_diff is subtracted.
n_end	End number for series.
n_adj	This adjusts the number for naming.
rt	Default 15 (minutes); can be adjusted for different systems and anticipated series behaviour as desired. For first round screening, RT in the middle of the elution is recommended, such that a symmetrical window over the whole program can be used. This can also be achieved with rt_window=NULL in plotEICs.

Value

Returns a n_end-n_start by 3 array containing member names, masses and RTs.

Author(s)

Emma Schymanski <[e-mail]>

See Also

build.homol.

Examples

findMz.formula("C16H26O3S1", mode="mH")
las_MmHm <- build.homol.byMass(297.156,14.01565,"LAS",0,4,10)
findMz.formula("C9H10O5S", mode="mH")
spacs_MmHm <- build.homol.byMass(229.0199,14.01565,"SPAC",0,12,3)
c12aes <- build.homol("C14H30O5S","C2H4O","C12AES",1,10)
findMz.formula("C14H30O5S", mode="mH")
c12aes_MmHm <- build.homol.byMass(309.1772,44.026215,"C12AES",0,9,1)

schymane/RChemMass documentation built on Jan. 25, 2021, 5:45 a.m.