NMR_Simulate

NMR_Simulate

http://www.nmrdb.org/simulator/index.shtml?v=v2.121.2 Fast and accurate algorithm for the simulation of NMR spectra of large spin systems

https://link.springer.com/article/10.1007/s11306-017-1244-5 ASICS: an automatic method for identification and quantification of metabolites in complex 1D 1H NMR spectra

http://bayesil.ca/submissions/new Ravanbakhsh S, Liu P, Bjorndahl TC, Mandal R, Grant JR, Wilson M, Eisner R, Sinelnikov I, Hu X, Luchinat C, Greiner R, Wishart DS. (2015) Accurate, Fully-Automated NMR Spectral Profiling for Metabolomics. PLoS ONE 10(5): e0124219.

https://pubs.acs.org/doi/10.1021/np5002384 Essential Parameters for Structural Analysis and Dereplication by 1H NMR Spectroscopy

Complete 1H and 13C NMR chemical shift assignments of mono-to tetrasaccharides as basis for NMR chemical shift predictions of oligo- and polysaccharides using the computer program CASPER

ANATOLIA: NMR software for spectral analysis of total lineshape https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/full/10.1002/mrc.4689

Chapter Two - Total line shape analysis of high-resolution NMR spectra

Prediction of chemical shift in NMR: A review

INFOS：spectrum fitting software for NMR analysis 2017

nmrsim NMRSIM 1.0 版的目标是为与 WINDNMR 相同类型的模拟提供 Python 工具：自旋 1/2 自旋系统的一阶和二阶仿真，以及一些动态 NMR （DNMR） 线形的仿真。长期目标是扩展工具集（例如，允许更高自旋的细胞核或新的DNMR模型）。开发了一个 python 的核磁模拟，可以用于建模。这个其实可以和ANATOLIA结合，或者直接用这个来实现ANATOLIA的功能。

有几个AI预测化学位移的方法：Transfer Learning from Simulation to Experimental Data: NMR Chemical Shift Predictions, CASCADE,Real-time prediction of 1H and 13C chemical shifts with DFT accuracy using a 3D graph neural network

谱峰的拟合公式：

https://docs.mantidproject.org/nightly/fitting/fitfunctions/PseudoVoigt.html 还有拟合函数的判断

相位自动处理：

Strategies for optimizing the phase correction algorithms in Nuclear Magnetic Resonance spectroscopy 这篇文章列出好几种目前常用的算法。

Fast MinMax energy-based phase correction method for NMR spectra with linear phase distortion 这篇文章给出一种计算相位自动处理的方法。

Evaluation of algorithms for automated phase correction of NMR spectra

这里面看他们很少给出有压制水峰的氢谱的自动相位调整和极限扣除方法，后面bruker开发出来的ML来自动同时调整相位和基线，也是针对非压制水峰的谱图。

讲温度和PH，盐浓度对化学位移的影响，是针对代谢组学物质 Chemical shift variations in common metabolites https://www.sciencedirect.com/science/article/pii/S1090780722001938