Method for obtaining a high-quality, purely chemical NMR shift spectrum, characterized in that it comprises the following steps: 1) Using the
Matlab program to simulate a free induction attenuation
signal and thus generate a purely
chemical shift spectrum dataset for random NMR
waves, and performing a
Fourier transform of the FID
signal to obtain a purely chemical NMR shift spectrum dataset and a corresponding labeling dataset; 2) Simulating the real-time ZS spectra as input data for a neural network by generating different
chemical shift values, different
signal-to-
noise ratios, different spectrum peak intensities, different lateral relaxations, and different
coupling strengths, and simultaneously simulating an ideal pure shift spectrum whose
chemical shift, spectrum
peak intensity, and lateral relaxation correspond to the simulated real-time ZS spectra, without
coupling intensity information, without
noise, and without data splice pseudopeaks as
label data; creating a dataset with the input data and the
label dataset, and dividing the dataset into a
training set and a
test set, which contains
test data; 3) Perform preprocessing of data normalization for all datasets, including
training set and
test set; 4) Designing a structure of a neural
network model of high-quality, purely chemical shift spectra that can achieve effects such as
noise reduction, pseudopeak removal, linewidth reduction, and other effects; 5) Using the
test data to test the neural
network model, inputting the
test data after preprocessing into the neural
network model to obtain high-quality pure chemical shift spectra in order to output a high-quality pure chemical NMR shift spectrum that corresponds to the real-time ZS spectrum.