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

omit_std.powdRfps {powdR}

R Documentation

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

Description

omit_std.powdRfps adjusts phase concentrations in a powdRfps 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 'powdRfps'
omit_std(x, ...)

Arguments

`x`	A `powdRfps` object derived from `fps()`.
`...`	other arguments

Value

a powdRfps 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_1 <- fps(lib = rockjock,
                  smpl = rockjock_mixtures$Mix1,
                  refs = c("ORDERED_MICROCLINE",
                           "LABRADORITE",
                           "KAOLINITE_DRY_BRANCH",
                           "MONTMORILLONITE_WYO",
                           "ILLITE_1M_RM30",
                           "CORUNDUM"),
                 std = "CORUNDUM",
                 align = 0.3,
                 std_conc = 20)

rockjock_1o <- omit_std(rockjock_1)


## End(Not run)