Sub-sampling of NMR Correlation and Exchange Experiments

December 31, 2023 Β· Declared Dead Β· πŸ› arXiv.org

πŸ‘» CAUSE OF DEATH: Ghosted
No code link whatsoever

"No code URL or promise found in abstract"

Evidence collected by the PWNC Scanner

Authors Julian B. B. Beckmann, Mick D. Mantle, Andrew J. Sederman, Lynn F. Gladden arXiv ID 2401.00599 Category physics.chem-ph Cross-listed cs.LG Citations 0 Venue arXiv.org Last Checked 3 months ago
Abstract
Sub-sampling is applied to simulated $T_1$-$D$ NMR signals and its influence on inversion performance is evaluated. For this different levels of sub-sampling were employed ranging from the fully sampled signal down to only less than two percent of the original data points. This was combined with multiple sample schemes including fully random sampling, truncation and a combination of both. To compare the performance of different inversion algorithms, the so-generated sub-sampled signals were inverted using Tikhonov regularization, modified total generalized variation (MTGV) regularization, deep learning and a combination of deep learning and Tikhonov regularization. Further, the influence of the chosen cost function on the relative inversion performance was investigated. Overall, it could be shown that for a vast majority of instances, deep learning clearly outperforms regularization based inversion methods, if the signal is fully or close to fully sampled. However, in the case of significantly sub-sampled signals regularization yields better inversion performance than its deep learning counterpart with MTGV clearly prevailing over Tikhonov. Additionally, fully random sampling could be identified as the best overall sampling scheme independent of the inversion method. Finally, it could also be shown that the choice of cost function does vastly influence the relative rankings of the tested inversion algorithms highlighting the importance of choosing the cost function accordingly to experimental intentions.
Community shame:
Not yet rated
Community Contributions

Found the code? Know the venue? Think something is wrong? Let us know!

πŸ“œ Similar Papers

In the same crypt β€” physics.chem-ph

R.I.P. πŸ‘» Ghosted

Machine learning for molecular simulation

Frank NoΓ©, Alexandre Tkatchenko, ... (+2 more)

physics.chem-ph πŸ› Annual review of physical chemistry (Print) πŸ“š 759 cites 6 years ago

Died the same way β€” πŸ‘» Ghosted