Chinese Journal of Magnetic Resonance >
A Processing Method for Spectrum Alignment and Peak Extraction for NMR Spectra
Received date: 2015-03-10
Revised date: 2015-05-09
Online published: 2015-06-05
Supported by
The National Natural Science Foundation of China (21105116).
The method for NMR spectra post processing, especially for a set of parallel biological NMR spectra, is crucial in metabolomics studies. Here, an efficient spectra post processing method for peak alignment and peak extraction is proposed, which not only did well in accurate results with high resolution but also had advantages in batch processing and time consumption. The spectrum alignment was completed with the shift of the spectra without changing the profiles of the NMR spectra, and the results were evaluated by the regression coefficient R. The peak extraction step was achieved by repeated searching the maximum value in the NMR spectrum, and was a prerequisite for metabolomics analysis. The extraction of all relevant peaks contained in the complex mixture spectra, rid of any non-significant signal could be easily applied to the statistical analysis. This new approach was applied to a set of 1H NMR spectra of rat plasma and urine to demonstrate the efficiency of the method. The whole theory is compiled in Matlab, and the implementation code is available upon request.
Key words： spectrum processing; spectrum alignment; peak extraction; batch processing; Matlab
LIU Yue1 , 2a , GAO Yun-ling2a , CHENG Ji2 , 3 , WANG Jie2* , XU Fu-qiang1 , 2* . A Processing Method for Spectrum Alignment and Peak Extraction for NMR Spectra[J]. Chinese Journal of Magnetic Resonance, 2015 , 32(2) : 382 -392 . DOI: 10.11938/cjmr20150220
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