findohc {enviGCMS}

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
)

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

Value

list with filtered organohalogen compounds

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