Conversion between wt% and at%

Convert chemical compositions between weight percent (wt%) and atomic percent (at%).

Usage

wt_to_at(df, elements, drop = TRUE)

at_to_wt(df, elements, drop = TRUE)

Arguments

df

Data frame with compositional data.

elements

character vector with the chemical symbols of the elements that should be converted.

drop

If TRUE, the default, columns with unconverted values are dropped. If false, columns with unconverted values are kept and a suffix added to the column names of the converted values.

• _at for conversions to atomic percent

• _wt for conversions to weight percent.

Value

The original data frame with the converted concentrations normalised to 100%.

Details

The column names of the elements to be converted must be equivalent to their chemical symbols. Results are always normalised to 100%.

Examples

# Convert weight percent to atomic percent and to weight percent
df <- data.frame(Si = 46.74, O = 53.26)  # SiO2 composition
at <- wt_to_at(df, elements = c("Si", "O"))
at_to_wt(at, elements = c("Si", "O"))
#>      Si     O
#> 1 46.74 53.26

# preserve columns with unconverted values
wt_to_at(df, elements = c("Si", "O"), drop = FALSE)
#>      Si     O    Si_at     O_at
#> 1 46.74 53.26 33.32926 66.67074