Numerical simulation technology based simulated nuclear magnetic resonance spectrum analysis method and analysis system

Abstract

The invention discloses a numerical simulation technology based simulated nuclear magnetic resonance spectrum analysis method and analysis system. The method includes building a simulated sample molecular information model and a simulated sample molecular information base; building spectrometer hardware parameters; building a spectral sequence physical model; building a nuclear magnetic resonancespectrum original data acquisition physical mathematics model based on the simulated sample molecular information model and the simulated sample molecular information base, the spectrometer related hardware parameters and the spectral sequence physical model, and performing a simulated original data acquisition algorithm and program realization to finish the simulation acquisition of original data; and obtaining a spectrogram by subjecting the collected original data through simulation to Fourier transformation. The method and system can be applied to multiple aspects such as virtual experiment training platforms matching nuclear magnetic resonance spectrum application technologies and the self-learning of application personnel in the related technical fields, and have wide application prospects.

Description

technical field [0001] The invention relates to the technical field of nuclear magnetic resonance, in particular to a simulation nuclear magnetic resonance spectrum analysis method and analysis system based on numerical simulation technology. Background technique [0002] Nuclear Magnetic Resonance Spectroscopy is an important tool for the Department of Chemistry to study molecular and material structures, and it is the analytical instrument with the lowest degree of localization; the equipment is expensive, the number of sets is limited, the schedule of scientific research machines is tight, and the time of teaching and experimental machines is very limited; students are worried that the experimental operation will be degraded Equipment performance, bad adjustment of relevant parameters; beginners are prone to operating errors that lead to equipment damage; complex experimental procedures, sample equipment, shimming, locking, and tuning and matching need to be adjusted slowl...

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Problems solved by technology

However, NMR spectroscopic analysis technology involves many NMR technology foundations, especially sequence technology, coupled with the complexity and variability of the samples to be tested, there are many problems in the use of instruments and the interpretation of test data results.

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