compute_DBE: compute_DBE

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

Description

This function calculates double bond equivalents using the formula:

Usage

compute_DBE(df, elements = c("C", "H", "N", "O", "S"))

Arguments

df	a tibble containing a table of the assigned elements with a column name for each element (e.g., "C", "H", "N", "O" and "S")
elements	a character vector of the elements used for formula assignment (default = CHNOS)

Details

DBE= 1 + 0.5(sum [N_i(V_i - 2)])

where N_i is the element number and V_i is the valence for each element i.

Value

df with a column containing DBE values

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