Box plots: A simple graphical tool for visualizing overfitting in peak fitting as demonstrated with X-ray photoelectron spectroscopy data
B Moeini, H Haack, N Fairley, V Fernandez… - Journal of Electron …, 2021 - Elsevier
While peak fitting of spectra/data is frequently performed in science, recent reports suggest
that the quality of peak fitting in the scientific literature is often inadequate. Here, we describe
a new statistical tool for determining the quality of fitting protocols, illustrating this capability
with X-ray photoelectron spectroscopy (XPS) data. This tool, box plots of random starting
conditions and their results, helps identify local minima in the multidimensional fit space of
the fit parameters. Ideally, there should be a single global minimum for a fitting protocol such …
that the quality of peak fitting in the scientific literature is often inadequate. Here, we describe
a new statistical tool for determining the quality of fitting protocols, illustrating this capability
with X-ray photoelectron spectroscopy (XPS) data. This tool, box plots of random starting
conditions and their results, helps identify local minima in the multidimensional fit space of
the fit parameters. Ideally, there should be a single global minimum for a fitting protocol such …
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