findohc: Screen organohalogen compounds by retention time, mass defect analysis and isotope relationship modified by literature report. Also support compounds with [M] and [M+2] ratio cutoff.

Description

Screen organohalogen compounds by retention time, mass defect analysis and isotope relationship modified by literature report. Also support compounds with [M] and [M+2] ratio cutoff.

Usage

findohc(
  list,
  sf = 78/77.91051,
  step = 0.001,
  stepsd1 = 0.003,
  stepsd2 = 0.005,
  mzc = 700,
  cutoffint = 1000,
  cutoffr = 0.4,
  clustercf = 10
)

Value

list with filtered organohalogen compounds

Arguments

list: list with data as peaks list, mz, rt and group information, retention time should be in seconds
sf: scale factor, default 78/77.91051(Br)
step: mass defect step, default 0.001
stepsd1: mass defect uncertainty for lower mass, default 0.003
stepsd2: mass defect uncertainty for higher mass, default 0.005
mzc: threshold of lower mass and higher mass, default 700
cutoffint: the cutoff of intensity, default 1000
cutoffr: the cutoff of [M] and [M+2] ratio, default 0.4
clustercf: the cutoff of cluster analysis to separate two different ions groups for retention time, default 10

References

Identification of Novel Brominated Compounds in Flame Retarded Plastics Containing TBBPA by Combining Isotope Pattern and Mass Defect Cluster Analysis Ana Ballesteros-Gómez, Joaquín Ballesteros, Xavier Ortiz, Willem Jonker, Rick Helmus, Karl J. Jobst, John R. Parsons, and Eric J. Reiner Environmental Science & Technology 2017 51 (3), 1518-1526 DOI: 10.1021/acs.est.6b03294