R: Omit the internal standard from phase concentration data...

omit_std.powdRafps {powdR}

R Documentation

Omit the internal standard from phase concentration data within a `powdRafps` object

Description

omit_std.powdRafps adjusts phase concentrations in a powdRafps object by removing the concentrations of the internal standard. Relevant information for the calculation is automatically extracted from x$inputs$std and x$inputs$std_conc.

Usage

## S3 method for class 'powdRafps'
omit_std(x, ...)

Arguments

`x`	A `powdRafps` object derived from `afps()`.
`...`	other arguments

Value

a powdRafps object with components:

`tth`	a vector of the 2theta scale of the fitted data
`fitted`	a vector of the fitted XRPD pattern
`measured`	a vector of the original XRPD measurement (aligned and harmonised)
`residuals`	a vector of the residuals (measured minus fitted)
`phases`	a dataframe of the phases used to produce the fitted pattern and their concentrations
`phases_grouped`	the phases dataframe grouped by phase_name and concentrations summed
`obj`	named vector of the objective parameters summarising the quality of the fit
`weighted_pure_patterns`	a dataframe of reference patterns used to produce the fitted pattern. All patterns have been weighted according to the coefficients used in the fit
`coefficients`	a named vector of coefficients used to produce the fitted pattern
`inputs`	a list of input arguments used in the function call

Examples

## Not run: 
data(rockjock)
data(rockjock_mixtures)

rockjock_a1 <- afps(lib = rockjock,
                    smpl = rockjock_mixtures$Mix1,
                    std = "CORUNDUM",
                    align = 0.3,
                    lod = 1,
                    std_conc = 20)

rockjock_a1o <- omit_std(rockjock_a1)


## End(Not run)