getAtomCount-compoundQuantiles-method: The number of atoms of the given element

In sneumann/CAMERA: Collection of annotation related methods for mass spectrometry data

The number of atoms of the given element

Description

Returns the number of atoms the specified element in a compound of the specified mass for the specified quantile level

Usage

## S4 method for signature 'compoundQuantiles'
getAtomCount(object, element, mass, quantile)

Arguments

object	A compoundQuantiles object
element	The element of interest specified by element symbol
mass	The mass of the compound specified in atomic units (=dalton)
quantile	The quantile level for the number of atoms

Value

The number of atoms

Author(s)

Hendrik Treutler

Examples

cpObj <- compoundQuantiles()

compoundMass <- 503
quantileLow   <- 0.05
quantileHigh  <- 0.95
element <- "C"
countLow  <- getAtomCount(object = cpObj, element = element, mass = compoundMass, quantile = quantileLow)
countHigh <- getAtomCount(object = cpObj, element = element, mass = compoundMass, quantile = quantileHigh)

print(paste("The ", (quantileHigh - quantileLow) * 100, "% confidence interval for the number of atoms of element ", element, " in a compound with mass ", compoundMass, " is [", countLow, ", ", countHigh, "]", sep = ""))

sneumann/CAMERA documentation built on April 5, 2024, 2:33 a.m.