Multivariate system spectroscopic model using Lorentz Oscillator and PLSR analysis

Abstract

Multivariate system spectroscopic model plays important role in understanding chemometrics of ensemble under study. Here in this manuscript we discuss various approaches of modeling of spectroscopic system and demonstrate how Lorentzoscillator can be used to model any general spectroscopic system. Chemometric studies require customized templates design for the corresponding variants participating in ensemble, which generates the characteristic matrix of the ensemble under study. The typical biological system that resembles human blood tissue consisting of five major constituents i.e., alanine, urea, lactate, glucose, ascorbate; has been tested on the model. The model was validated using three approaches, namely, root mean square error (RMSE) analysis in the range of ±5% confidence interval, clerk gird error plot, and RMSE versus percent noise level study. Also the model was tested across various template sizes (consisting of samples ranging from 10 up to 1000) to ascertain the validity of partial least squares regression. The model has potential in understanding the chemometrics of proteomics pathways.