compute_2sample_peak_differences: compute_2sample_peak_differences

In robertyoung3/MSanalyzeNOM: Utilities for Analyzing Complex Natural Organic Matter (NOM) Mixtures After Formula Assignment

Description

This function takes a dataframe containing the assigned formulas from at least two NOM damples, and integer values representing the order of the two samples that will be compared differentially, and returns a dataframe containing the joined formulas, with relative abundance = 0 when an assigned formula is not present in one of the samples.

Usage

compute_2sample_peak_differences(combined_samples, pos_1 = 1, pos_2 = 2)

Arguments

combined_samples	a dataframe containing assigned formulas from get_sample_data() for two different samples
pos_1	an integer value indicating the order of sample 1 in the combined sample dataframe
pos_2	an integer value indicating the order of sample 2 in the combined sample dataframe

Details

The dataframe also returns a column containing the differential relative abundance when sample 1 is subtracted from sample 2. Values > 0 have greater relative abundances in sample 2, and values < 0 have greater relative abundances in sample 1.

The function expects all of the static columns that are returned by the get_sample_data() function, and will return an error if any of those column names are missing from either sample. Specifically, those columns are:

"class_element", "class_hetero", "chem_formula", "theor_MI_mass", "theor_mz", "DBE", "C", "H", "N", "O", "S", "DBEtoC", "ModAI", "HtoC", "OtoC", "NtoC", "KMD_CH2", "z_CH2", "NOSC", "mass_defect"

Value

a dataframe containing the joined formulas and the differences in their relative abundances

robertyoung3/MSanalyzeNOM documentation built on June 7, 2021, 7:46 a.m.