In paukes/carbulate: carbulate: Calculate Carbonate Speciation using DIC, pH, and Temperature

carbulate

This package will calculate the carbonate species (CO~2(aq)~, HCO~3~^-^, CO~3~^2-^) concentrations from a measured DIC concentration, pH value, and temperature of your water sample. Values will be added onto the dataframe 'dat' you supply.

Installation

library(devtools)
devtools::install_github("biogeochem/carbulate")

Parameters

carbulate(dat, 'DIC_col_mg.L', 'pH_col', 'temp_col_C', 'pressure_col_kPa')

dat - Your dataframe that contains all the variables
DIC_col_mg.L - Name of the column that contains the measured dissolved inorganic carbon concentration (mg C/L)
pH_col - Name of column with your measured pH
temp_col_C - Name of column with your measured water temperature (in Celsius)
pressure_col_kPa - Name of column with the atmospheric pressure where the sample was collected from (in kPa)

Example

This is how you would input this function to add the carbonate species to the dataframe water.dat. Note: parameters need to be in this order, and refer to a column name within brackets ('').

water.dat <- carbulate(water.dat, 'DIC_mgC.L', 'pH', 'Temp_C', 'pressure_kPa')

Calculations

Temperature dependent K values were calculated according to the following references:

$CO_2 + H_2O \leftrightarrow HCO_3^- + H^+$ ; Harned & Davis Jr. 1943. Journal of the American Chemical Society 65 (10): p2030-2037.

$HCO_3^- \leftrightarrow CO_3^{2-} + H^+$ ; Harned & Scholes Jr. 1941. Journal of the American Chemical Society 63 (6): p1706-1709.

Solubility coefficient of CO~2~ in water (Henry's Law); Harned & Davis Jr. (1943) and as used in Venkiteswaran et al. 2014. PLoS ONE 9 (7): p22-25. doi: 10.1371/journal.pone.0101756.

paukes/carbulate documentation built on Dec. 21, 2020, 12:18 p.m.