checkBounds: checkBounds

In crmclean/Autotuner: Automated parameter selection for untargeted metabolomics data processing

Description

Recursive function used to find how far a binned feature might extend beyond the boundary of the originally defined TIC peak.

Usage

checkBounds(
  mass,
  upper = TRUE,
  mzDb,
  currentIndex,
  intensityStorage,
  ppmEst,
  scans,
  origBound,
  header
)

Arguments

mass	Specific mass being checked against adjacent scans.
upper	A boolean value that tells the algorithm to check indices greater than the entered one. If false, it will check values less thant the entered one.
mzDb	A list of data.frames containing the m/z and intensity values from each scan's mass spectra.
currentIndex	Numerical index indicating which scan contains feature specific information.
intensityStorage	A vector used during recursion to store intensity values as they are added to peak expansion.
ppmEst	Scalar numerical value meant to represent the ppm of the instrument.
scans	Set of all possible ms1 scans for the sample.
origBound	The original scan bound location of the peak.
header	A data.fame containing metadata on the sample like spectra type (MS1 vs MS2), retention time, and scan count.

Value

This function returns the last index the feature is detected.

crmclean/Autotuner documentation built on Jan. 23, 2021, 1:43 a.m.