Editorial for the Special Issue on Solid-State NMR Spectroscopy in Materials Chemistry

2021

RSC Adv.

Section: Global Human Population Growth and Sustainable Developmentmentioning

confidence: 99%

“…11b). 5,55 In addition, time-series NMR measurements produce 1 H anisotropic and 13 C spectra as descriptors of structure and property during the biodegradation process. The higher-order structure of materials has a signicant inuence on their macroscopic properties.…”

Section: Biomass Degradationmentioning

confidence: 99%

The exposome paradigm to predict environmental health in terms of systemic homeostasis and resource balance based on NMR data science

Kikuchi

2021

RSC Adv.

“…Solid-state nuclear magnetic resonance (ssNMR) spectroscopy is a powerful tool that is used to characterize the native structure, components and dynamics of solid-state samples at the atomic level, and has been increasingly applied in material sciences 17 , 18 . In addition, NMR measurements, especially low magnetic field NMR, is a method for routine material evaluations, which has produced a lot of NMR datasets 19 .…”

Section: Introductionmentioning

confidence: 99%

Materials informatics approach using domain modelling for exploring structure–property relationships of polymers

Hara

Kurotani

et al. 2022

Sci Rep

In the development of polymer materials, it is an important issue to explore the complex relationships between domain structure and physical properties. In the domain structure analysis of polymer materials, 1H-static solid-state NMR (ssNMR) spectra can provide information on mobile, rigid, and intermediate domains. But estimation of domain structure from its analysis is difficult due to the wide overlap of spectra from multiple domains. Therefore, we have developed a materials informatics approach that combines the domain modeling (http://dmar.riken.jp/matrigica/) and the integrated analysis of meta-information (the elements, functional groups, additives, and physical properties) in polymer materials. Firstly, the 1H-static ssNMR data of 120 polymer materials were subjected to a short-time Fourier transform to obtain frequency, intensity, and T2 relaxation time for domains with different mobility. The average T2 relaxation time of each domain is 0.96 ms for Mobile, 0.55 ms for Intermediate (Mobile), 0.32 ms for Intermediate (Rigid), and 0.11 ms for Rigid. Secondly, the estimated domain proportions were integrated with meta-information such as elements, functional group and thermophysical properties and was analyzed using a self-organization map and market basket analysis. This proposed method can contribute to explore structure–property relationships of polymer materials with multiple domains.

“…Solid-state nuclear magnetic resonance (ssNMR) spectroscopy is a powerful tool that is used to characterize the native structure, components and dynamics of solid-state samples at the atomic level, and has been increasingly applied in material sciences 17,18 . In addition, NMR measurements, especially low magnetic eld NMR, is a method for routine material evaluations, which has produced a lot of NMR datasets 19 .…”

Section: Introductionmentioning

confidence: 99%

Materials Informatics Approach Using Domain Modelling For Exploring Structure-Property Relationships Of Polymers

Hara

Kurotani

et al. 2022

Preprint

In the development of polymer materials, it is an important issue to explore the complex relationships between domain structure and physical properties. In the domain structure analysis of polymer materials, 1H-static solid-state NMR (ssNMR) spectra can provide information on mobile, rigid, and intermediate domains. But estimation of domain structure from its analysis is difficult due to the wide overlap of spectra from multiple domains. Therefore, we have developed a materials informatics approach that combines the domain modeling (http://dmar.riken.jp/matrigica/) and the integrated analysis of meta-information (the elements, functional groups, additives, and physical properties) in polymer materials. Firstly, the 1H-static ssNMR data of 120 polymer materials were subjected to a short-time Fourier transform to obtain frequency, intensity, and T2 relaxation time for domains with different mobility. The average T2 relaxation time of each domain is 0.96 ms for Mobile, 0.55 ms for Intermediate (Mobile), 0.32 ms for Intermediate (Rigid), and 0.11 ms for Rigid. Secondly, the estimated domain proportions were integrated with meta-information such as elements, functional group and thermophysical properties and was analyzed using a self-organization map and market basket analysis. This proposed method can contribute to explore structure-property relationships of polymer materials with multiple domains.