✔ About this tool

  This content of Material's Rigidity Calculator (MatRigiCa) is a useful materials informatics (MI) tool with time-frequency simulation method which is to calculate mobile/rigid feature of a substance using Bayesian optimization from the data of 1H-anisotropic ssNMR spectra, magic-and-polarization echo (MAPE) and double-quantum (DQ) filters.

  


 ❊ Time-frequency simulation Method

  The domain structure is reflected in the FID, but the anisotropic spectrum has a lot of overlap and is difficult to evaluate. Short-Time Fourier Transform (STFT) on the anisotropic spectrum provides the T2 relaxation time, which can be used to evaluate the domain structure by fitting measurements using existing MAPE and DQ filters provide structural information depending on the T2 relaxation time. The time-frequency simulation of domain component separating is as following image.


  


✔ Download

   MatRigiCa.zip (http://dmar.riken.jp/NMRinformatics/#matrigica)

✔ Download from GitHub

  MatRigiCa files (https://github.com/riken-emar/matrigica)

✔ Citation

  Hara, K., Yamada, S., Kurotani, A., Chikayama, E., and Kikuchi, J. "Materials informatics approach using domain modelling for exploring structure–property relationships of polymers" Scientific Reports (2022) 12: 10558

✔ Policy

  We just use your input data for calculation. After the calculation, the data will throw away immediately.
  Copyright license agreement on this webpage must be in accordance with CC BY-NC.





 © Since 2022, RIKEN Center for Sustainable Resource Science,
1-7-22 Suehiro-cho Tsurumi-ku Yokohama City Kanagawa 230-0045 Japan,
Tool developer: A. Kurotani & K. Hara