compute_NOSC: compute_NOSC

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

Description

This function calculates the average oxidation state of carbon (NOSC) for a molecular formula, based on the formulas in Kroll et al. 2011, Riedel et al. 2012., and Lavonen et al. 2013. It is currently limited to CHNOS elements and their associated oxidation states (H = 1, N = -3, O = -2, S = -2). P was reserved due to its number of oxidation states (most common = -3, 3, and especially 5). The halogens (X = -1) were also reserved.

Usage

compute_NOSC(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)

Value

a vector containing the NOSC for every assigned formula

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