Abstract
Overfitting refers to spurious correlations that inflate prediction outcomes and result in misleadingly optimistic models. We investigate the case of systematic overfitting occurring when changes in bandwidths, positions and line shapes are introduced to spectra with strongly overlapped bands and are modeled using popular matrix-decomposition techniques because these parameters amplify variance in steep spectral sections in a manner detached from any chemical or physical interpretations. Our analysis of the geometry of profile shapes demonstrates how indirect assessment of lateral spectral changes distorts original spectral information and creates unnecessary complexity that results in misleading interpretations. Alternative strategy is proposed that remedies this situation and aims to generally improve stability of spectral modeling in the future.
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