NMR spectrum reconstruction as a pattern recognition problem
A new deep neural network based on the WaveNet architecture (WNN) is presented, which is designed to grasp specific patterns in the NMR spectra. When trained at a fixed non-uniform sampling (NUS) schedule, the WNN benefits from pattern recognition of the corresponding point spread function (PSF) pattern produced by each spectral peak resulting in the highest quality and robust reconstruction of the NUS spectra as demonstrated in simulations and exemplified in this work on 2D H-N correlation spectra of three representative globular proteins with different sizes: Ubiquitin (8.6 kDa), Azurin (14 kDa), and Malt1 (44 kDa). The pattern recognition by WNN is also demonstrated for successful virtual homo-decoupling in a 2D methyl H-C - HMQC spectrum of MALT1. We demonstrate using WNN that prior knowledge about the NUS schedule, which so far was not been fully exploited, can be used for designing new powerful NMR processing techniques that surpass the existing algorithmic methods.
Список научных проектов, где отмечена публикация
- ITM17-0218. . Внебюджетное финансирование.
- 21 1605 Pj01H. . Внебюджетное финансирование.
- 2021–05061. . Внебюджетное финансирование.
- 2019-03561. . Внебюджетное финансирование.
- P41GM111135. . Внебюджетное финансирование.
- Структурная биология мембранных белков для создания новых лекарственных и диагностических средств (1 Июня 2019 года 31 Декабря 2022 года). . Грант, РНФ.