calculate_iso_profile: Calculate an isotope profile

In EMSL-Computing/pspecterlib: PSpecteR Library - Visualization tools for top-down and bottom-up proteomics data

Calculate an isotope profile

Description

Generates an isotope profile using isopat or Rdisop

Usage

calculate_iso_profile(
  molform,
  algorithm = "Rdisop",
  min_abundance = 1,
  limit = 0.001
)

Arguments

molform	An object of the as.molform class
algorithm	"isopat" uses the isopat package to calculate isotopes, while "Rdisop" uses the Rdisop package. Though more accurate, Rdisop has been known to crash on Windows computers when called iteratively more than 1000 times. Default is Rdisop, though isopat is an alternative.
min_abundance	Minimum abundance for calculating isotopes. Default is 1.
limit	See ?isopat::isopattern for more details. 0.001 appears to calculate enough isotopes.

Examples

## Not run: 

calculate_iso_profile(molform = as.molform("H389C259N65O63S2"), min_abundance = 1)

calculate_iso_profile(molform = as.molform("H389C259N65O63S2"), algorithm = "isopat", min_abundance = 1)


## End(Not run)

EMSL-Computing/pspecterlib documentation built on Jan. 28, 2024, 8:13 p.m.