tofsims (version 1.0.2)

calibPointNew: Generic method calibPointNew that modifies slot calibPoints

Description

Generic method calibPointNew that modifies slot calibPoints

calibPointNew is a method to set a new mass calibration point

Usage

calibPointNew(object, mz, reset = FALSE, value = NULL)
## S3 method for class 'MassSpectra,numeric':
calibPointNew(object, mz, reset = FALSE,
  value = NULL)

Arguments

object

MassSpectra object

mz

the m/z value to be specified with a TOF value

reset

shall the list of calibration points be reset

value

TOF value to be assigned to mz

Value

• call by reference, hence MassSpectra object with new calib point

  object MassSpectra with added/updated calibration points

Details

calibPointNew ia a method to set a new mass calibration point. When value is not provided as arguemnt, the TOF for the chosen mz value has to be chosen interactively by mouse.

Examples

library(tofsimsData)
data(tofsimsData)
testSpectra <- calibPointNew(testSpectra, mz = 15, value = 15.01551)
testSpectra <- calibPointNew(testSpectra, mz = 181, value = 181.0228)
calibPoints(testSpectra)
par(mfcol=c(1,2))
plot(testSpectra,mzRange=c(38.5,40.5),type='l')
testSpectra <- recalibrate(testSpectra)
plot(testSpectra, mzRange=c(38.5,40.5), type='l')