Fast Field-Cycling Nuclear Magnetic Resonance relaxometry is a non-destructive technique to investigate molecular dynamics and structure of systems having a wide range of ap- plications such as environment, biology, and food. Besides a considerable amount of liter- ature about modeling and application of such technique in specific areas, an algorithmic approach to the related parameter identification problem is still lacking. We believe that a robust algorithmic approach will allow a unified treatment of different samples in several application areas. In this paper, we model the parameters identification problem as a con- strained L 1 -regularized non-linear least squares problem. Following the approach proposed in [ Analytical Chemistry 2021 93 (24)], the non-linear least squares term imposes data con- sistency by decomposing the acquired relaxation profiles into relaxation contributions as- sociated with 1 H −1 H and 1 H −14 N dipole-dipole interactions. The data fitting and the L 1 - based regularization terms are balanced by the so-called regularization parameter. For the parameters identification, we propose an algorithm that computes, at each iteration, both the regularization parameter and the model parameters. In particular, the regularization parameter value is updated according to a Balancing Principle and the model parameters values are obtained by solving the corresponding L 1 -regularized non-linear least squares problem by means of the non-linear Gauss-Seidel method. We analyse the convergence properties of the proposed algorithm and run extensive testing on synthetic and real data. A Matlab software, implementing the presented algorithm, is available upon request to the authors.

Landi, G., Spinelli, G., Zama, F., Chillura Martino, D., Conte, P., Lo Meo, P., et al. (2023). An automatic L1-based regularization method for the analysis of FFC dispersion profiles with quadrupolar peaks. APPLIED MATHEMATICS AND COMPUTATION, 444, 127809 [10.1016/j.amc.2022.127809].

An automatic L1-based regularization method for the analysis of FFC dispersion profiles with quadrupolar peaks

Chillura Martino, D.;Conte, P.;Lo Meo, P.;
2023-01-01

Abstract

Fast Field-Cycling Nuclear Magnetic Resonance relaxometry is a non-destructive technique to investigate molecular dynamics and structure of systems having a wide range of ap- plications such as environment, biology, and food. Besides a considerable amount of liter- ature about modeling and application of such technique in specific areas, an algorithmic approach to the related parameter identification problem is still lacking. We believe that a robust algorithmic approach will allow a unified treatment of different samples in several application areas. In this paper, we model the parameters identification problem as a con- strained L 1 -regularized non-linear least squares problem. Following the approach proposed in [ Analytical Chemistry 2021 93 (24)], the non-linear least squares term imposes data con- sistency by decomposing the acquired relaxation profiles into relaxation contributions as- sociated with 1 H −1 H and 1 H −14 N dipole-dipole interactions. The data fitting and the L 1 - based regularization terms are balanced by the so-called regularization parameter. For the parameters identification, we propose an algorithm that computes, at each iteration, both the regularization parameter and the model parameters. In particular, the regularization parameter value is updated according to a Balancing Principle and the model parameters values are obtained by solving the corresponding L 1 -regularized non-linear least squares problem by means of the non-linear Gauss-Seidel method. We analyse the convergence properties of the proposed algorithm and run extensive testing on synthetic and real data. A Matlab software, implementing the presented algorithm, is available upon request to the authors.
gen-2023
Landi, G., Spinelli, G., Zama, F., Chillura Martino, D., Conte, P., Lo Meo, P., et al. (2023). An automatic L1-based regularization method for the analysis of FFC dispersion profiles with quadrupolar peaks. APPLIED MATHEMATICS AND COMPUTATION, 444, 127809 [10.1016/j.amc.2022.127809].
File in questo prodotto:
File Dimensione Formato  
AMC-D-22-04598.pdf

accesso aperto

Tipologia: Pre-print
Dimensione 8.07 MB
Formato Adobe PDF
8.07 MB Adobe PDF Visualizza/Apri
1-s2.0-S0096300322008773-main.pdf

Solo gestori archvio

Tipologia: Versione Editoriale
Dimensione 3.38 MB
Formato Adobe PDF
3.38 MB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10447/578450
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 5
  • ???jsp.display-item.citation.isi??? 4
social impact