predict_Iso: predict_Iso

In YasinEl/mzRAPP: Benchmark Dataset Generation and Non-Targeted Data Pre-Processing Assessment

predict_Iso

Description

Takes the output of find_bench_peaks predicts peak areas as well as peak heights for lower abundant isotopologues from the most abundant isotopologue

Usage

predict_Iso(
  DTT,
  SampleIdentifier_col,
  Molecule_Adduct_col,
  isoab_col,
  flag_extremes = FALSE,
  max_bias_area = 35,
  max_bias_height = 30,
  area_height_bias_diff = 30
)

Arguments

DTT	output of find_bench_peaks
SampleIdentifier_col	name of column(s) with file names
Molecule_Adduct_col	name of column(s) with molecule and adduct identifiers
isoab_col	name of column with isotopic abundance information
flag_extremes	whether outliers should be flagged (more than 30% of in area or more than 30% of in area but with area and height being in agreement within 30%)

YasinEl/mzRAPP documentation built on Feb. 18, 2024, 11:49 a.m.