A multivariate analysis-driven workflow to tackle uncertainties in miniaturized NIR data

This study focuses on exploring and understanding measurement errors in analytical procedures involving miniaturized near-infrared instruments. Despite recent spreading in different application fields, there remains a lack of emphasis on the accuracy and reliability of these devices, which is a critical concern for accurate scientific outcomes. The study investigates multivariate measurement errors, revealing their complex nature and the influence that preprocessing techniques can have. The research introduces a possible workflow for practical error analysis in experiments involving diverse samples and instruments. Notably, it investigates how sample characteristics impact errors in the case of solid pills and tablets, typical pharmaceutical samples. ASCA was used for understanding critical instrumental factors and the potential and limitations of the method in the current application were discussed. The joint interpretation of multivariate error matrices and their resume through image histograms and K index are discussed in order to evaluate the impact of common preprocessing methods and to assess their influence on signals.