mz_formula: mz_formula

In LiChenPU/Formula_manipulation: Package handling formula

Description

mz_formula

Usage

mz_formula(
  Accurate_mass = 148.0604,
  charge = 1,
  ppm = 5,
  C_range = 0:99,
  H_range = 0:100,
  O_range = 0:20,
  N_range = 0:12,
  Cl_range = 0:0,
  P_range = 0:3,
  S_range = 0:3,
  Na_range = 0:0,
  K_range = 0:0,
  F_range = 0:0,
  Br_range = 0:0,
  I_range = 0:0,
  Si_range = 0:0,
  B_range = 0:0,
  Ca_range = 0:0,
  Cu_range = 0:0,
  Ni_range = 0:0,
  N_rule = T,
  Elem_ratio_rule = F,
  db_min = 0,
  db_max = 99,
  metal_ion = 0:3
)

Arguments

Accurate_mass	accurate mass from ms data
charge	1 for positive, 0 for neutral mass, -1 for negative
ppm	output result tolerance window
C_range	carbon number range
H_range	hydrogen number range
O_range	oxygen number range
N_range	nitrogen number range
Cl_range	chlorine number range
P_range	phosphorus number range
S_range	sulfur number range
Na_range	sodium number range
K_range	potassium number range
F_range	fluorine number range
Br_range	bromine number range
I_range	iodine number range
Si_range	silicon number range
B_range	boron number range
Ca_range	Ca number range
Cu_range	Cu number range
Ni_range	Ni number range
N_rule	nitrogen rule
Elem_ratio_rule	element ratio from 7 golden rule, 0.1<= H/C <=6, N/C<=4, O/C<=3, P/C<=2, S/C<=3, Si/C<=1, F/C<=6, Cl/C<=2
db_min	min of double bond and ring number
db_max	max of double bond and ring number
metal_ion	total number of metal ion

Value

a dataframe recording formula, mass difference and db_r number that fall within ppm of input mass

Examples

mz_formula(148.0604, 1, 5)

LiChenPU/Formula_manipulation documentation built on Jan. 15, 2022, 8:25 p.m.