Introduction
In the realm of computational chemistry and bioinformatics, handling and analyzing chemical formulae is a frequent task. While R provides extensive capabilities for data manipulation and analysis, specific tools tailored to chemical formulae can simplify the process. In this post, we introduce three new functions: is_valid_chemical_formula, parse_chemical_formula, and get_mass. Let’s dive into their usage and benefits.
Please update your
masstoolspackage before use these functions.
Checking the Validity of a Chemical Formula
The is_valid_chemical_formula function allows users to quickly verify if a given formula is valid based on known chemical elements.
library(masstools)
#> masstools 1.0.11 (2023-09-29 11:09:36.494214)
# Function definition here...
# Copy and paste the 'is_valid_chemical_formula' function here
is_valid_chemical_formula("H2O") # TRUE
#> [1] TRUE
is_valid_chemical_formula("H2ZO4") # FALSE
#> [1] FALSE
This function returns TRUE if all elements in the formula are recognized and FALSE otherwise.
Parsing Chemical Formulae
With the parse_chemical_formula function, you can break down a chemical formula into its individual elements and their respective counts.
# Function definition here...
# Copy and paste the 'parse_chemical_formula' function here
parse_chemical_formula("H2O") # Returns H:2 and O:1
#> Element Count
#> 1 H 2
#> 2 O 1
parse_chemical_formula("C6H12O6") # Returns C:6, H:12, and O:6
#> Element Count
#> 1 C 6
#> 2 H 12
#> 3 O 6
The result is presented in a user-friendly data frame format.
Calculating Mass of Chemical Formulae
The get_mass function computes the mass of a given formula based on either its exact mass or its average mass.
# Function definition here...
# Copy and paste the 'get_mass' function here
get_mass("H2O", which = "exact_mass")
#> H2O
#> 18.01056
get_mass("C6H12O6", which = "average_mass")
#> C6H12O6
#> 180.156
You can specify the type of mass calculation by setting the which parameter to either “exact_mass” or “average_mass”.
Conclusion
These new functions simplify common tasks related to chemical formulae in R. Whether you’re verifying the validity of a formula, parsing it, or computing its mass, these tools make the process efficient and user-friendly. We hope they’ll be a valuable addition to your R toolkit, especially if you work frequently with chemical data!