Software realization of the complex spectra analysis algorithm in R

TL;DR

This paper presents a software implementation of a complex spectra decomposition algorithm that estimates unknown component numbers using non-linear minimization and multiple residual criteria for model adequacy.

Contribution

It introduces a novel software realization of a complex spectra analysis algorithm with comprehensive residual-based criteria for model validation.

Findings

Effective decomposition of complex spectra demonstrated

Residual criteria ensure model adequacy

Algorithm estimates unknown component numbers

Abstract

Software realization of the complex spectra decomposition on unknown number of similarcomponents is proposed.The algorithm is based on non-linear minimizing the sum of squared residuals of the spectrum model. For the adequacy checking the complex of criteria is used.It tests the model residuals correspondence with the normal distribution, equality to zero of their mean value and autocorrelation. Also the closeness of residuals and experimental data variances is checked.