R: Close the phase concentration data within a 'powdRfps' or...

close_quant {powdR}

R Documentation

Close the phase concentration data within a `powdRfps` or `powdRafps` object

Description

close_quant closes the quantitative data within a powdRfps or powdRafps object (derived from fps() and afps(), respectively) by ensuring that the composition sums to 100 percent. See also ?close_quant.powdRfps and ?close_quant.powdRafps.

Usage

close_quant(x, ...)

Arguments

`x`	A `powdRfps` or `powdRafps` object..
`...`	other arguments

Value

a powdRfps or 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 (fitted vs measured)
`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)

sum(rockjock_1$phases$phase_percent)

rockjock_1c <- close_quant(rockjock_1)

sum(rockjock_1c$phases$phase_percent)

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

sum(rockjock_a1$phases$phase_percent)

rockjock_a1c <- close_quant(rockjock_a1)

sum(rockjock_a1c$phases$phase_percent)


## End(Not run)