Reformat the [fit_peaks()] object to a data.frame of peak specifications.
Reformater l'objet [fit_peaks()] en un data.frame de spécifications de pics.
Examples
# Load the isopropanol sample spectrum from the PlotFTIR package
ftir_data <- PlotFTIR::sample_spectra[
PlotFTIR::sample_spectra$sample_id == "isopropanol",
]
# Choose a subset of the data (reducing run time)
ftir_data <- ftir_data[
ftir_data$wavenumber < 1500 & ftir_data$wavenumber > 1000,
]
if(requireNamespace('signal')){
# First, fit the peaks (using the default 'voigt' method)
fitted_voigt <- fit_peaks(ftir_data, method = "voigt")
# Now, convert the fitted model object to a data frame
peak_df_voigt <- fit_peak_df(fitted_voigt)
print("Peak Data Frame from Voigt Fit:")
print(peak_df_voigt)
}
#> [1] "Peak Data Frame from Voigt Fit:"
#> sample_id peak wavenumber sigma eta amplitude mix_ratio
#> 1 isopropanol 1 1076.832 10.542637 1.763596e-01 0.8287992 0.013355539
#> 2 isopropanol 2 1105.636 11.366414 1.742152e-01 10.7205025 0.172753666
#> 3 isopropanol 3 1129.572 8.451949 3.581103e-01 10.4940375 0.169104334
#> 4 isopropanol 4 1158.515 8.106154 2.207360e-01 8.1748947 0.131732913
#> 5 isopropanol 5 1160.432 14.784173 9.445630e-01 0.9591707 0.015456389
#> 6 isopropanol 6 1234.130 75.722559 5.749176e-11 0.6204128 0.009997534
#> 7 isopropanol 7 1273.855 16.319172 4.374586e-01 1.7666885 0.028468992
#> 8 isopropanol 8 1304.639 13.326750 1.586410e-01 6.6373828 0.106956945
#> 9 isopropanol 9 1338.172 13.656896 5.354268e-01 4.3672592 0.070375436
#> 10 isopropanol 10 1374.722 9.270935 2.921512e-01 7.4929757 0.120744248
#> 11 isopropanol 11 1412.516 16.479990 2.433954e-01 5.1966501 0.083740511
#> 12 isopropanol 12 1464.550 11.319198 6.359799e-01 4.7978114 0.077313494
#> peak_shape
#> 1 voigt
#> 2 voigt
#> 3 voigt
#> 4 voigt
#> 5 voigt
#> 6 voigt
#> 7 voigt
#> 8 voigt
#> 9 voigt
#> 10 voigt
#> 11 voigt
#> 12 voigt