PyReSpect: A Computer Program to Extract Discrete and Continuous Spectra from Stress Relaxation Experiments

Abstract

AbstractAn open‐source software package “pyReSpect” is presented to extract relaxation spectra from stress relaxation experiments. It employs nonlinear Tikhonov regularization to obtain the continuous relaxation spectrum (CRS), and robust new algorithm to automatically determine a discrete relaxation spectrum (DRS) with a parsimonious number of modes. The new algorithm uses the CRS to guess the location of the modes, a nonlinear least squares optimization to fine‐tine the guess, and an information criterion to determine an optimal number of modes. The program is subjected to three validation tests, where data are generated from synthetic spectra, and three additional tests drawn from a variety of macromolecular architectures and sources. On the validation tests, pyReSpect is able to extract the original spectra. In all cases, the DRS follows the shape of the CRS, and offers additional regularization. Overall, pyReSpect is an excellent choice to obtain the DRS when the number and placement of modes is not known in advance.