calc_kendrick: Calculate Kendrick Mass and Defect
In EMSL-Computing/fticRanalysis: Analysis and visualization tools for FT-MS data

calc_kendrick

R Documentation

Calculate Kendrick Mass and Defect

Description

Calculates the Kendrick mass and Kendrick defect needed for Kendrick plots

Usage

calc_kendrick(ftmsObj, base_compounds = "CH2")

Arguments

`ftmsObj`	an object of class 'peakData' or 'compoundData', typically a result of `as.peakData` or `mapPeaksToCompounds`. e_meta must be present.
`base_compounds`	character vector, containing any of 'CH2', 'CO2', 'H2', 'H20', or 'CHO', the family of compounds to be used in determining the Kendrick Mass.

Details

	Kendrick-mass = `(Observed-Mass)*(Nominal-Mass(base)/Exact-Mass(base))`
	Kendrick-defect = ceiling(Kendrick-mass) - Kendrick-mass

Value

an object of the same class as ftmsObj with columns in e_meta giving Kendrick mass and defects

Author(s)

Lisa Bramer

References

Hughey, C. A., Hendrickson, C. L., Rodgers, R. P., Marshall, A. G., & Qian, K. (2001). Kendrick mass defect spectrum: a compact visual analysis for ultrahigh-resolution broadband mass spectra. Analytical Chemistry, 73(19), 4676-4681.

EMSL-Computing/fticRanalysis documentation built on Dec. 18, 2024, 9:51 p.m.