massquery: massquery

In mjhelf/METABOseek: Metaboseek platform

massquery

Description

get molecular formula predictions from http://chemcalc.org

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

References

1. ChemCalc: a building block for tomorrow’s chemical infrastructure. Patiny, Luc; Borel, Alain Journal of Chemical Information and Modeling 2013.

mjhelf/METABOseek documentation built on April 27, 2022, 5:13 p.m.