massquery {Mosaic}R Documentation

massquery

Description

get molecular formula predictions from chemcalc

Usage

massquery(mz, range = 0.01, ppm = 5,
  elem = "C0-100H0-202N0-10O0-10F0-3Cl0-3Br0-1", charge = 1,
  IntegerSaturation = FALSE, minUnsat = 0, maxUnsat = 40)

Arguments

mz

m/z value

range

maximum absolute error

ppm

maximum relative error in ppm

elem

String containing information on which elements are allowed for prediction

charge

charge state (positive or negative integer)

IntegerSaturation

if true, only allows full integers for unsaturation

minUnsat

minimum unsaturation

maxUnsat

maximum unsaturation

[Package Mosaic version 0.7.2 Index]