Chemometric Analysis of a Ternary Mixture of Caffeine, Quinic Acid, and Nicotinic Acid by Terahertz Spectroscopy.

ABSTRACT: Caffeine, quinic acid, and nicotinic acid are among the significant chemical determinants of coffee quality. This study develops a chemometric model to quantify these compounds in ternary mixtures analyzed by terahertz time-domain spectroscopy (THz-TDS). A data set of 480 THz spectra was obtained from 80 samples. Combinations of data preprocessing methods, including normalization (Z-score, min-max scaling, Mie baseline removal) and dimensionality reduction (principal component analysis (PCA), factor analysis (FA), independent component analysis (ICA), locally linear embedding (LLE), non-negative matrix factorization (NMF), isomap), and prediction models (partial least-squares regression (PLSR), support vector regression (SVR), multilayer perceptron (MLP), convolutional neural networ

SUBMITTER: Loahavilai P 

PROVIDER: S-EPMC9558605 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature