一种核磁共振波谱谱峰对齐及谱峰提取的方法
收稿日期: 2015-03-10
修回日期: 2015-05-09
网络出版日期: 2015-06-05
基金资助
The National Natural Science Foundation of China (21105116).
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).
刘悦1 , 2a , 高运苓2a , 程吉2 , 3 , 王杰2* , 徐富强1 , 2* . 一种核磁共振波谱谱峰对齐及谱峰提取的方法[J]. 波谱学杂志, 2015 , 32(2) : 382 -392 . DOI: 10.11938/cjmr20150220
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
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