Understanding the effect of calibration set design for the application of MCR-ALS analysis on excitation–emission matrix fluorescence (EEMF) data sets under commonly used non-negativity constraints

摘要: Abstract In this work, by analysing excitation–emission matrix fluorescence (EEMF) spectroscopic data sets with multivariate curve-resolution alternating least square (MCR-ALS) analysis under the commonly used mathematical constraint of non-negativity, an attempt was made to understand how outcome curve resolution technique can be influenced design calibration sets. MCR-ALS constraints has been successfully analyse multi-component systems having significant spectral overlap. However, present work showed that even for a simple system where components do not have overlap each other, resolve spectra only if set is suitably designed. To carry out study, three fluorophores—benzo[ ]pyrene, perylene, and pyrene—having no were chosen. Selection such fluorophores would enable observation signatures one fluorophore it appears in retrieved profile other fluorophores. Ten different approaches created. EEMF acquired these subjected analysis. With most sets, difficult retrieve pure all they did other. This also evolved certain criterion creating which retrieval multifluorophoric mixture using technique. The clearly shows profiles provided performed on designed set.